data_r5a1jsf
# 
_audit.revision_id     1_0 
_audit.creation_date   ? 
_audit.update_record   'Initial release' 
# 
_cell.entry_id      5a1j 
_cell.length_a      60.4200 
_cell.length_b      66.8900 
_cell.length_c      67.3000 
_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   0.97840 
# 
_diffrn_reflns.diffrn_id         1 
_diffrn_reflns.pdbx_d_res_high   1.610 
_diffrn_reflns.pdbx_d_res_low    33.650 
_diffrn_reflns.limit_h_max       37 
_diffrn_reflns.limit_h_min       0 
_diffrn_reflns.limit_k_max       41 
_diffrn_reflns.limit_k_min       0 
_diffrn_reflns.limit_l_max       41 
_diffrn_reflns.limit_l_min       0 
_diffrn_reflns.number            35814 
_diffrn_reflns.pdbx_number_obs   35780 
# 
_entry.id   5a1j 
# 
_exptl_crystal.id   1 
# 
_reflns_scale.group_code   1 
# 
_symmetry.entry_id               5a1j 
_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.pdbx_I_plus
_refln.pdbx_I_plus_sigma
_refln.pdbx_I_minus
_refln.pdbx_I_minus_sigma
_refln.pdbx_F_plus
_refln.pdbx_F_plus_sigma
_refln.pdbx_F_minus
_refln.pdbx_F_minus_sigma
_refln.pdbx_anom_difference
_refln.pdbx_anom_difference_sigma
1 1 1    0    0    2 o  242.634   5.2170  590.735   25.265  590.671   35.727  590.799   35.733  242.621   7.3777  242.647   7.3782 0.000000 0.000000 
1 1 1    0    0    4 o  634.660   13.661  4051.95  173.044  4051.63  244.658  4052.27  244.786  634.636   19.315  634.684   19.324 0.000000 0.000000 
1 1 1    0    0    6 o   86.098   2.8186   0.0000   0.0000  ?   ?    74.369   4.8420  ?   ?    86.098   2.8186 0.000000 0.000000 
1 1 1    0    0    8 o  303.975   6.5573  926.984   39.776  916.988   55.614  937.451   56.912  302.299   9.2174  305.650   9.3291 0.000000 0.000000 
1 1 1    0    0   10 o  296.706   6.3969  882.124   37.921  882.124   37.921  ?   ?   296.706   6.3969  ?   ?  0.000000 0.000000 
1 1 1    0    0   12 o  134.806   3.0726  182.037   8.2745  182.037   8.2745  ?   ?   134.806   3.0726  ?   ?  0.000000 0.000000 
1 1 1    0    0   14 o  468.846   10.083  2203.25   94.450  2203.25   94.450  ?   ?   468.846   10.083  ?   ?  0.000000 0.000000 
1 1 1    0    0   16 o  200.212   6.2769  402.157   25.080  402.157   25.080  ?   ?   200.212   6.2769  ?   ?  0.000000 0.000000 
1 1 1    0    0   18 o  548.640   11.809  3018.12  129.440  3018.12  129.440  ?   ?   548.640   11.809  ?   ?  0.000000 0.000000 
1 1 1    0    0   20 o  593.809   12.796  3539.16  151.807  3539.16  151.807  ?   ?   593.809   12.796  ?   ?  0.000000 0.000000 
1 1 1    0    0   22 o  236.397   5.2451  559.977   24.771  559.977   24.771  ?   ?   236.397   5.2451  ?   ?  0.000000 0.000000 
1 1 1    0    0   24 o  353.406   7.6843  1253.31   54.256  1253.31   54.256  ?   ?   353.406   7.6843  ?   ?  0.000000 0.000000 
1 1 1    0    0   26 o  306.664   9.5331  947.043   58.344  947.043   58.344  ?   ?   306.664   9.5331  ?   ?  0.000000 0.000000 
1 1 1    0    0   30 o  205.351   4.7028  423.050   19.292  423.050   19.292  ?   ?   205.351   4.7028  ?   ?  0.000000 0.000000 
1 1 1    0    0   32 o  118.219   3.3808  140.270   7.9791  140.270   7.9791  ?   ?   118.219   3.3808  ?   ?  0.000000 0.000000 
1 1 1    0    0   34 o   41.957   4.7249   18.334   3.8782   18.334   3.8782  ?   ?    41.957   4.7249  ?   ?  0.000000 0.000000 
1 1 1    0    0   36 o  103.505   3.1699  107.747   6.5484  107.747   6.5484  ?   ?   103.505   3.1699  ?   ?  0.000000 0.000000 
1 1 1    0    0   38 o   21.047   10.289   6.8678   5.0754   6.8678   5.0754  ?   ?    21.047   10.289  ?   ?  0.000000 0.000000 
1 1 1    0    1    2 o  157.678   2.3981  248.997   7.5538  251.373   10.784  246.708   10.585  158.416   3.4071  156.939   3.3757 0.000000 0.000000 
1 1 1    0    1    3 o  579.591   8.7992  3374.06  101.883  3344.92  142.814  3404.26  145.390  577.051   12.387  582.130   12.501 0.000000 0.000000 
1 1 1    0    1    4 o  354.131   6.2631  1238.18   37.494  1221.14   42.704  1295.55   78.334  349.178   6.1191  359.084   10.930 0.000000 0.000000 
1 1 1    0    1    5 o   84.455   1.5690   71.989   2.3258   72.561   2.7129   70.405   4.5178   85.136   1.5945   83.773   2.7026 0.000000 0.000000 
1 1 1    0    1    6 o  331.420   7.1397  1102.44   47.219  1089.64   65.992  1115.86   67.591  329.452   10.036  333.387   10.158 0.000000 0.000000 
1 1 1    0    1    7 o  388.043   6.8769  1483.12   44.970  1460.36   51.128  1560.93   94.512  381.872   6.6990  394.214   12.012 0.000000 0.000000 
1 1 1    0    1    8 o   83.038   1.7500   68.608   2.6971   67.705   3.2519   70.597   4.8279   82.209   1.9804   83.868   2.8858 0.000000 0.000000 
1 1 1    0    1    9 o  377.469   6.6233  1427.81   49.967  1427.81   49.967  ?   ?   377.469   6.6233  ?   ?  0.000000 0.000000 
1 1 1    0    1   10 o   59.062   1.4911   35.774   1.5517   36.679   1.8241   33.405   2.9511   60.504   1.5095   57.620   2.5719 0.000000 0.000000 
1 1 1    0    1   11 o  270.191   4.7699  735.826   22.423  739.296   26.012  725.789   44.244  271.667   4.7907  268.714   8.2497 0.000000 0.000000 
1 1 1    0    1   12 o  470.234   8.2522  2218.01   77.556  2218.01   77.556  ?   ?   470.234   8.2522  ?   ?  0.000000 0.000000 
1 1 1    0    1   13 o   75.600   1.7716   57.251   2.6754   57.251   2.6754  ?   ?    75.600   1.7716  ?   ?  0.000000 0.000000 
1 1 1    0    1   14 o   75.834   1.8305   57.612   2.7727   57.612   2.7727  ?   ?    75.834   1.8305  ?   ?  0.000000 0.000000 
1 1 1    0    1   15 o  697.276   10.582  4874.85  147.497  4874.85  147.497  ?   ?   697.276   10.582  ?   ?  0.000000 0.000000 
1 1 1    0    1   16 o  351.403   7.5856  1237.74   53.257  1237.74   53.257  ?   ?   351.403   7.5856  ?   ?  0.000000 0.000000 
1 1 1    0    1   17 o  177.514   2.8340  315.399   10.056  315.399   10.056  ?   ?   177.514   2.8340  ?   ?  0.000000 0.000000 
1 1 1    0    1   18 o  209.495   3.2987  439.297   13.814  439.297   13.814  ?   ?   209.495   3.2987  ?   ?  0.000000 0.000000 
1 1 1    0    1   19 o  315.096   4.8430  994.087   30.504  994.087   30.504  ?   ?   315.096   4.8430  ?   ?  0.000000 0.000000 
1 1 1    0    1   20 f   64.680   3.4797   42.212   4.4739   42.212   4.4739  ?   ?    64.680   3.4797  ?   ?  0.000000 0.000000 
1 1 1    0    1   21 o  214.462   3.3958  460.477   14.557  460.477   14.557  ?   ?   214.462   3.3958  ?   ?  0.000000 0.000000 
1 1 1    0    1   22 o  289.703   4.4756  840.573   25.918  840.573   25.918  ?   ?   289.703   4.4756  ?   ?  0.000000 0.000000 
1 1 1    0    1   23 o  216.502   4.8491  470.062   20.973  470.062   20.973  ?   ?   216.502   4.8491  ?   ?  0.000000 0.000000 
1 1 1    0    1   24 o  223.807   4.0925  501.987   18.305  501.987   18.305  ?   ?   223.807   4.0925  ?   ?  0.000000 0.000000 
1 1 1    0    1   25 o  115.516   2.2118  133.640   5.1059  133.640   5.1059  ?   ?   115.516   2.2118  ?   ?  0.000000 0.000000 
1 1 1    0    1   26 o   31.531   4.0071   10.080   2.5451   10.080   2.5451  ?   ?    31.531   4.0071  ?   ?  0.000000 0.000000 
1 1 1    0    1   27 o  117.869   2.5726  139.226   6.0583  139.226   6.0583  ?   ?   117.869   2.5726  ?   ?  0.000000 0.000000 
1 1 1    0    1   28 o  227.663   3.6076  519.542   16.417  519.542   16.417  ?   ?   227.663   3.6076  ?   ?  0.000000 0.000000 
1 1 1    0    1   29 o   80.014   2.5799   64.281   4.1192   64.281   4.1192  ?   ?    80.014   2.5799  ?   ?  0.000000 0.000000 
1 1 1    0    1   30 o  294.562   6.5102  874.462   38.312  874.462   38.312  ?   ?   294.562   6.5102  ?   ?  0.000000 0.000000 
1 1 1    0    1   31 o  171.163   2.8879  293.651   9.8799  293.651   9.8799  ?   ?   171.163   2.8879  ?   ?  0.000000 0.000000 
1 1 1    0    1   32 o   21.783   7.2961   6.1484   2.8279   6.1484   2.8279  ?   ?    21.783   7.2961  ?   ?  0.000000 0.000000 
1 1 1    0    1   33 o   85.903   3.3746   74.346   5.7783   74.346   5.7783  ?   ?    85.903   3.3746  ?   ?  0.000000 0.000000 
1 1 1    0    1   34 o   77.077   2.3574   59.694   3.6265   59.694   3.6265  ?   ?    77.077   2.3574  ?   ?  0.000000 0.000000 
1 1 1    0    1   35 o   21.369   7.3493   6.0246   2.8205   6.0246   2.8205  ?   ?    21.369   7.3493  ?   ?  0.000000 0.000000 
1 1 1    0    1   36 o   28.812   4.7862   8.9503   2.5585   8.9503   2.5585  ?   ?    28.812   4.7862  ?   ?  0.000000 0.000000 
1 1 1    0    1   37 o   25.959   5.4170   7.6736   2.4791   7.6736   2.4791  ?   ?    25.959   5.4170  ?   ?  0.000000 0.000000 
1 1 1    0    1   38 o   11.033   7.0839   0.6124   3.4318   0.6124   3.4318  ?   ?    11.033   7.0839  ?   ?  0.000000 0.000000 
1 1 1    0    1   39 o   43.666   4.5427   20.155   3.8905   20.155   3.8905  ?   ?    43.666   4.5427  ?   ?  0.000000 0.000000 
1 1 1    0    2    0 o  163.558   3.5223  268.237   11.495  272.219   16.498  264.481   16.025  164.736   5.0177  162.379   4.9445 0.000000 0.000000 
1 1 1    0    2    1 f  107.271   2.3200  115.422   4.9670  115.615   7.0405  115.231   7.0085  107.360   3.2857  107.182   3.2762 0.000000 0.000000 
1 1 1    0    2    2 o  128.367   2.7850  165.296   7.1351  164.597   10.052  166.004   10.129  128.093   3.9320  128.640   3.9452 0.000000 0.000000 
1 1 1    0    2    3 o  684.282   10.396  4707.76  142.135  4712.31  201.211  4703.23  200.807  684.610   14.710  683.953   14.695 0.000000 0.000000 
1 1 1    0    2    4 o  805.581   12.251  6528.45  197.186  6532.92  279.083  6524.00  278.642  805.855   17.334  805.308   17.318 0.000000 0.000000 
1 1 1    0    2    5 o  264.419   4.0338  700.200   21.305  711.165   30.529  689.790   29.747  266.437   5.7351  262.402   5.6740 0.000000 0.000000 
1 1 1    0    2    6 o  308.490   5.4381  947.134   28.714  940.692   32.942  967.506   58.581  306.516   5.3773  310.463   9.4538 0.000000 0.000000 
1 1 1    0    2    7 o   99.636   1.8571   99.577   3.2073   99.668   3.7099   99.308   6.3818   99.780   1.8605   99.492   3.2146 0.000000 0.000000 
1 1 1    0    2    8 f  221.647   4.1793  487.166   17.160  478.282   20.623  507.157   30.937  218.501   4.7242  224.792   6.8956 0.000000 0.000000 
1 1 1    0    2    9 o  297.823   5.2369  888.495   31.172  888.495   31.172  ?   ?   297.823   5.2369  ?   ?  0.000000 0.000000 
1 1 1    0    2   10 o  354.228   6.2349  1263.45   38.317  1266.90   44.362  1253.34   76.032  355.556   6.2427  352.899   10.795 0.000000 0.000000 
1 1 1    0    2   11 o  183.118   3.2603  341.435   10.572  347.770   12.428  324.846   20.111  186.360   3.3368  179.876   5.6022 0.000000 0.000000 
1 1 1    0    2   12 o  150.164   2.7410  226.010   7.1279  225.975   8.2385  226.114   14.215  150.232   2.7440  150.095   4.7458 0.000000 0.000000 
1 1 1    0    2   13 f  182.889   3.4944  336.167   12.074  337.817   14.866  332.968   20.699  183.632   4.0520  182.145   5.6944 0.000000 0.000000 
1 1 1    0    2   14 o  521.726   9.7209  2752.08   96.273  2786.72  119.382  2687.66  162.807  526.914   11.340  516.539   15.792 0.000000 0.000000 
1 1 1    0    2   15 o   64.786   1.6957   42.060   2.1938   42.060   2.1938  ?   ?    64.786   1.6957  ?   ?  0.000000 0.000000 
1 1 1    0    2   16 o  154.255   2.5020  238.157   7.7144  238.157   7.7144  ?   ?   154.255   2.5020  ?   ?  0.000000 0.000000 
1 1 1    0    2   17 o  599.341   9.1077  3600.07  109.116  3600.07  109.116  ?   ?   599.341   9.1077  ?   ?  0.000000 0.000000 
1 1 1    0    2   18 o  208.755   3.2840  436.198   13.703  436.198   13.703  ?   ?   208.755   3.2840  ?   ?  0.000000 0.000000 
1 1 1    0    2   19 o  277.515   4.2855  771.023   23.773  771.023   23.773  ?   ?   277.515   4.2855  ?   ?  0.000000 0.000000 
1 1 1    0    2   20 o  139.208   4.9263  194.652   13.678  194.652   13.678  ?   ?   139.208   4.9263  ?   ?  0.000000 0.000000 
1 1 1    0    2   21 o  310.682   5.5393  967.239   34.395  967.239   34.395  ?   ?   310.682   5.5393  ?   ?  0.000000 0.000000 
1 1 1    0    2   22 o  207.722   3.3148  432.016   13.763  432.016   13.763  ?   ?   207.722   3.3148  ?   ?  0.000000 0.000000 
1 1 1    0    2   23 o  170.114   2.8031  289.753   9.5311  289.753   9.5311  ?   ?   170.114   2.8031  ?   ?  0.000000 0.000000 
1 1 1    0    2   24 o  128.168   2.3285  164.496   5.9645  164.496   5.9645  ?   ?   128.168   2.3285  ?   ?  0.000000 0.000000 
1 1 1    0    2   25 o   42.336   2.9422   18.194   2.4669   18.194   2.4669  ?   ?    42.336   2.9422  ?   ?  0.000000 0.000000 
1 1 1    0    2   26 o  163.705   2.7274  268.398   8.9242  268.398   8.9242  ?   ?   163.705   2.7274  ?   ?  0.000000 0.000000 
1 1 1    0    2   27 o  119.880   2.2552  143.943   5.4027  143.943   5.4027  ?   ?   119.880   2.2552  ?   ?  0.000000 0.000000 
1 1 1    0    2   28 o   58.477   2.4579   34.402   2.8636   34.402   2.8636  ?   ?    58.477   2.4579  ?   ?  0.000000 0.000000 
1 1 1    0    2   29 o   61.099   2.8775   37.622   3.4996   37.622   3.4996  ?   ?    61.099   2.8775  ?   ?  0.000000 0.000000 
1 1 1    0    2   30 o  101.868   2.2215  103.998   4.5213  103.998   4.5213  ?   ?   101.868   2.2215  ?   ?  0.000000 0.000000 
1 1 1    0    2   31 o   88.017   2.3116   77.703   4.0630   77.703   4.0630  ?   ?    88.017   2.3116  ?   ?  0.000000 0.000000 
1 1 1    0    2   32 o   92.979   2.2780   86.704   4.2304   86.704   4.2304  ?   ?    92.979   2.2780  ?   ?  0.000000 0.000000 
1 1 1    0    2   33 o   78.240   3.3437   61.723   5.2116   61.723   5.2116  ?   ?    78.240   3.3437  ?   ?  0.000000 0.000000 
1 1 1    0    2   34 o  140.010   2.9655  196.918   8.2958  196.918   8.2958  ?   ?   140.010   2.9655  ?   ?  0.000000 0.000000 
1 1 1    0    2   35 o   65.534   2.3801   43.223   3.1105   43.223   3.1105  ?   ?    65.534   2.3801  ?   ?  0.000000 0.000000 
1 1 1    0    2   36 o   65.448   2.3914   43.151   3.1212   43.151   3.1212  ?   ?    65.448   2.3914  ?   ?  0.000000 0.000000 
1 1 1    0    2   37 o   22.955   6.4184   6.4957   2.5471   6.4957   2.5471  ?   ?    22.955   6.4184  ?   ?  0.000000 0.000000 
1 1 1    0    2   38 o   8.7143   5.8779  -0.8773   2.8617  -0.8773   2.8617  ?   ?    8.7143   5.8779  ?   ?  0.000000 0.000000 
1 1 1    0    2   39 o   13.036   7.8172   2.2291   3.5680   2.2291   3.5680  ?   ?    13.036   7.8172  ?   ?  0.000000 0.000000 
1 1 1    0    2   40 f   22.903   10.572   8.7926   5.2941   8.7926   5.2941  ?   ?    22.903   10.572  ?   ?  0.000000 0.000000 
1 1 1    0    3    0 -   72.249   2.2845   0.0000   0.0000  ?   ?    52.359   3.2939  ?   ?    72.249   2.2845 0.000000 0.000000 
1 1 1    0    3    1 o  373.097   5.6581  1395.74   42.177  1394.27   59.571  1397.22   59.723  372.900   7.9957  373.293   8.0077 0.000000 0.000000 
1 1 1    0    3    2 o  144.610   2.7126  209.293   7.3634  208.665   8.9882  210.575   12.840  144.339   3.1168  144.882   4.4405 0.000000 0.000000 
1 1 1    0    3    3 o  300.518   4.5589  904.860   27.370  897.680   38.401  912.274   39.021  299.307   6.4216  301.729   6.4729 0.000000 0.000000 
1 1 1    0    3    4 f  203.706   3.1023  415.647   12.626  416.030   17.872  415.267   17.840  203.800   4.3891  203.613   4.3854 0.000000 0.000000 
1 1 1    0    3    5 o  649.407   12.138  4216.46  147.141  4173.13  178.387  4308.69  260.261  644.831   13.846  653.983   19.939 0.000000 0.000000 
1 1 1    0    3    6 o   69.036   1.4800   46.721   1.9018   44.936   2.2858   50.735   3.4282   66.968   1.7091   71.103   2.4168 0.000000 0.000000 
1 1 1    0    3    7 o   44.031   1.4761   19.426   1.1731   19.740   2.1850   19.298   1.3906   44.219   2.4872   43.843   1.5904 0.000000 0.000000 
1 1 1    0    3    8 o  164.387   3.1253  269.018   9.5807  265.655   11.597  276.247   17.003  162.851   3.5644  165.924   5.1346 0.000000 0.000000 
1 1 1    0    3    9 f  170.607   3.0308  296.106   9.1712  301.398   10.789  282.322   17.413  173.499   3.1114  167.715   5.2021 0.000000 0.000000 
1 1 1    0    3   10 o  294.059   5.2218  857.818   26.106  848.908   29.835  886.933   53.932  291.105   5.1280  297.012   9.0979 0.000000 0.000000 
1 1 1    0    3   11 o   77.937   1.6914   59.317   2.2587   57.853   2.5828   64.074   4.6572   76.000   1.7011   79.874   2.9239 0.000000 0.000000 
1 1 1    0    3   12 o  247.395   4.3523  623.617   19.084  635.573   22.448  592.461   36.238  251.918   4.4586  242.872   7.4760 0.000000 0.000000 
1 1 1    0    3   13 o  517.419   9.6190  2715.62   94.962  2773.15  118.731  2613.48  158.203  525.566   11.307  509.272   15.564 0.000000 0.000000 
1 1 1    0    3   14 o  347.853   6.5375  1206.71   42.416  1193.01   51.367  1236.08   75.201  344.985   7.4526  350.722   10.743 0.000000 0.000000 
1 1 1    0    3   15 o  163.909   3.1751  272.085   9.9489  279.214   12.486  259.685   16.466  166.951   3.7435  160.867   5.1294 0.000000 0.000000 
1 1 1    0    3   16 o  567.765   9.9756  3232.04  113.198  3232.04  113.198  ?   ?   567.765   9.9756  ?   ?  0.000000 0.000000 
1 1 1    0    3   18 o  503.499   7.6556  2539.73   77.052  2539.73   77.052  ?   ?   503.499   7.6556  ?   ?  0.000000 0.000000 
1 1 1    0    3   19 o  144.900   2.4778  210.176   7.1761  210.176   7.1761  ?   ?   144.900   2.4778  ?   ?  0.000000 0.000000 
1 1 1    0    3   20 o  170.136   2.7787  289.760   9.4493  289.760   9.4493  ?   ?   170.136   2.7787  ?   ?  0.000000 0.000000 
1 1 1    0    3   21 o  440.144   7.7578  1943.44   68.243  1943.44   68.243  ?   ?   440.144   7.7578  ?   ?  0.000000 0.000000 
1 1 1    0    3   22 o  118.344   2.5513  140.288   6.0323  140.288   6.0323  ?   ?   118.344   2.5513  ?   ?  0.000000 0.000000 
1 1 1    0    3   23 o  121.468   2.2588  147.741   5.4832  147.741   5.4832  ?   ?   121.468   2.2588  ?   ?  0.000000 0.000000 
1 1 1    0    3   24 o  214.608   3.3931  461.292   14.556  461.292   14.556  ?   ?   214.608   3.3931  ?   ?  0.000000 0.000000 
1 1 1    0    3   25 o  106.639   2.1335  113.899   4.5463  113.899   4.5463  ?   ?   106.639   2.1335  ?   ?  0.000000 0.000000 
1 1 1    0    3   26 o   46.162   2.5078   21.509   2.3009   21.509   2.3009  ?   ?    46.162   2.5078  ?   ?  0.000000 0.000000 
1 1 1    0    3   27 o  113.474   2.2069  128.977   5.0044  128.977   5.0044  ?   ?   113.474   2.2069  ?   ?  0.000000 0.000000 
1 1 1    0    3   28 o   73.923   2.2169   54.828   3.2711   54.828   3.2711  ?   ?    73.923   2.2169  ?   ?  0.000000 0.000000 
1 1 1    0    3   29 f  156.496   2.6726  245.370   8.3597  245.370   8.3597  ?   ?   156.496   2.6726  ?   ?  0.000000 0.000000 
1 1 1    0    3   30 o  197.317   3.6944  390.574   14.568  390.574   14.568  ?   ?   197.317   3.6944  ?   ?  0.000000 0.000000 
1 1 1    0    3   31 o   64.005   2.5780   41.213   3.2885   41.213   3.2885  ?   ?    64.005   2.5780  ?   ?  0.000000 0.000000 
1 1 1    0    3   32 o  213.480   3.9773  457.806   16.968  457.806   16.968  ?   ?   213.480   3.9773  ?   ?  0.000000 0.000000 
1 1 1    0    3   33 o   41.360   3.5999   17.548   2.9347   17.548   2.9347  ?   ?    41.360   3.5999  ?   ?  0.000000 0.000000 
1 1 1    0    3   34 o   37.496   3.9564   14.601   2.9082   14.601   2.9082  ?   ?    37.496   3.9564  ?   ?  0.000000 0.000000 
1 1 1    0    3   35 o   70.268   2.3416   49.663   3.2827   49.663   3.2827  ?   ?    70.268   2.3416  ?   ?  0.000000 0.000000 
1 1 1    0    3   36 o   33.366   4.5465   11.553   2.9858   11.553   2.9858  ?   ?    33.366   4.5465  ?   ?  0.000000 0.000000 
1 1 1    0    3   37 o   50.784   3.1589   26.298   3.1829   26.298   3.1829  ?   ?    50.784   3.1589  ?   ?  0.000000 0.000000 
1 1 1    0    3   38 o   60.373   2.9342   37.029   3.5251   37.029   3.5251  ?   ?    60.373   2.9342  ?   ?  0.000000 0.000000 
1 1 1    0    3   39 o   17.379   8.6440   4.8809   3.6070   4.8809   3.6070  ?   ?    17.379   8.6440  ?   ?  0.000000 0.000000 
1 1 1    0    3   40 o   39.208   8.6680   18.864   5.9361   18.864   5.9361  ?   ?    39.208   8.6680  ?   ?  0.000000 0.000000 
1 1 1    0    4    0 o   35.600   1.6712   0.0000   0.0000  ?   ?    12.757   1.1843  ?   ?    35.600   1.6712 0.000000 0.000000 
1 1 1    0    4    1 o  342.213   6.3734  1173.72   40.979  1171.04   50.076  1179.17   71.300  341.817   7.3324  342.608   10.427 0.000000 0.000000 
1 1 1    0    4    2 o  401.717   7.4687  1624.38   56.720  1634.07   69.893  1605.69   97.070  403.727   8.6648  399.706   12.168 0.000000 0.000000 
1 1 1    0    4    3 o  265.727   4.0389  707.362   21.442  703.405   30.151  711.410   30.498  264.976   5.6953  266.479   5.7283 0.000000 0.000000 
1 1 1    0    4    4 o  102.525   1.6095  105.259   3.2964  104.039   4.6224  106.521   4.7022  101.921   2.2701  103.130   2.2822 0.000000 0.000000 
1 1 1    0    4    5 o  236.167   4.4202  555.664   19.494  549.405   23.632  568.993   34.486  234.198   5.0506  238.136   7.2557 0.000000 0.000000 
1 1 1    0    4    6 o   92.169   1.5025   85.075   2.7657   85.835   3.9596   84.351   3.8648   92.570   2.1412   91.768   2.1082 0.000000 0.000000 
1 1 1    0    4    7 o  117.773   2.2994  140.295   5.1436  134.926   8.6519  143.229   6.3967  115.965   3.7390  119.582   2.6776 0.000000 0.000000 
1 1 1    0    4    8 o  617.563   11.524  3866.40  134.922  3786.89  228.863  3908.74  167.035  611.788   18.743  623.338   13.412 0.000000 0.000000 
1 1 1    0    4    9 f  268.449   4.7553  718.992   21.940  715.151   25.231  730.905   44.430  267.206   4.7246  269.693   8.2541 0.000000 0.000000 
1 1 1    0    4   10 o  116.488   2.1413  137.838   4.4504  140.165   5.2530  131.921   8.3769  118.319   2.2216  114.657   3.6613 0.000000 0.000000 
1 1 1    0    4   11 o  338.770   5.9843  1148.58   34.879  1144.67   40.153  1160.62   70.405  337.967   5.9445  339.574   10.388 0.000000 0.000000 
1 1 1    0    4   12 o  137.397   2.5576  186.086   5.9679  183.326   6.8095  195.228   12.393  135.317   2.5181  139.477   4.4526 0.000000 0.000000 
1 1 1    0    4   13 o  306.096   5.7922  919.632   32.433  890.491   38.476  991.166   60.282  298.082   6.4607  314.111   9.6155 0.000000 0.000000 
1 1 1    0    4   14 o  457.656   8.5356  2111.41   73.917  2126.73   91.211  2082.09  126.166  460.437   9.9150  454.874   13.897 0.000000 0.000000 
1 1 1    0    4   15 o  120.688   2.5065  146.002   5.6955  145.880   6.9794  146.245   9.8541  120.669   2.8957  120.707   4.0921 0.000000 0.000000 
1 1 1    0    4   16 o  422.340   7.4223  1801.67   54.696  1813.67   63.576  1767.47  107.302  425.464   7.4765  419.216   12.824 0.000000 0.000000 
1 1 1    0    4   17 o  397.948   7.0031  1586.50   55.699  1586.50   55.699  ?   ?   397.948   7.0031  ?   ?  0.000000 0.000000 
1 1 1    0    4   18 o   98.492   2.0160   97.137   3.9676   97.137   3.9676  ?   ?    98.492   2.0160  ?   ?  0.000000 0.000000 
1 1 1    0    4   19 o  355.435   5.4344  1265.15   38.611  1265.15   38.611  ?   ?   355.435   5.4344  ?   ?  0.000000 0.000000 
1 1 1    0    4   20 o  139.216   2.4209  194.021   6.7361  194.021   6.7361  ?   ?   139.216   2.4209  ?   ?  0.000000 0.000000 
1 1 1    0    4   21 o   94.338   2.4594   89.199   4.6334   89.199   4.6334  ?   ?    94.338   2.4594  ?   ?  0.000000 0.000000 
1 1 1    0    4   22 o  134.793   2.7331  181.980   7.3612  181.980   7.3612  ?   ?   134.793   2.7331  ?   ?  0.000000 0.000000 
1 1 1    0    4   23 o  290.344   4.4843  844.607   26.026  844.607   26.026  ?   ?   290.344   4.4843  ?   ?  0.000000 0.000000 
1 1 1    0    4   24 o  133.916   2.7147  179.651   7.2641  179.651   7.2641  ?   ?   133.916   2.7147  ?   ?  0.000000 0.000000 
1 1 1    0    4   25 o  112.263   2.1781  126.224   4.8863  126.224   4.8863  ?   ?   112.263   2.1781  ?   ?  0.000000 0.000000 
1 1 1    0    4   26 o  145.878   2.9072  213.227   8.4744  213.227   8.4744  ?   ?   145.878   2.9072  ?   ?  0.000000 0.000000 
1 1 1    0    4   27 o   63.256   2.2908   40.193   2.8898   40.193   2.8898  ?   ?    63.256   2.2908  ?   ?  0.000000 0.000000 
1 1 1    0    4   28 o   62.548   2.6407   39.365   3.2907   39.365   3.2907  ?   ?    62.548   2.6407  ?   ?  0.000000 0.000000 
1 1 1    0    4   29 o   65.278   2.3768   42.815   3.0941   42.815   3.0941  ?   ?    65.278   2.3768  ?   ?  0.000000 0.000000 
1 1 1    0    4   30 o   74.721   2.6592   56.106   3.9629   56.106   3.9629  ?   ?    74.721   2.6592  ?   ?  0.000000 0.000000 
1 1 1    0    4   31 o   41.566   3.5114   17.681   2.8789   17.681   2.8789  ?   ?    41.566   3.5114  ?   ?  0.000000 0.000000 
1 1 1    0    4   32 o   31.649   5.9472   11.032   3.3881   11.032   3.3881  ?   ?    31.649   5.9472  ?   ?  0.000000 0.000000 
1 1 1    0    4   33 o   42.603   3.4721   18.566   2.9202   18.566   2.9202  ?   ?    42.603   3.4721  ?   ?  0.000000 0.000000 
1 1 1    0    4   34 o   79.820   3.2412   64.270   5.1557   64.270   5.1557  ?   ?    79.820   3.2412  ?   ?  0.000000 0.000000 
1 1 1    0    4   35 o   66.672   2.4065   44.747   3.1998   44.747   3.1998  ?   ?    66.672   2.4065  ?   ?  0.000000 0.000000 
1 1 1    0    4   36 o   64.272   2.7377   41.731   3.5053   41.731   3.5053  ?   ?    64.272   2.7377  ?   ?  0.000000 0.000000 
1 1 1    0    4   37 o   69.282   2.7251   48.520   3.7633   48.520   3.7633  ?   ?    69.282   2.7251  ?   ?  0.000000 0.000000 
1 1 1    0    4   38 o   38.844   4.2421   15.902   3.2268   15.902   3.2268  ?   ?    38.844   4.2421  ?   ?  0.000000 0.000000 
1 1 1    0    4   39 o   54.094   5.4375   31.225   5.7750   31.225   5.7750  ?   ?    54.094   5.4375  ?   ?  0.000000 0.000000 
1 1 1    0    4   40 o   53.096   6.5275   31.302   6.7591   31.302   6.7591  ?   ?    53.096   6.5275  ?   ?  0.000000 0.000000 
1 1 1    0    5    0 -  197.660   4.2671  391.795   16.831  387.386   23.545  396.402   24.069  196.523   6.0027  198.797   6.0662 0.000000 0.000000 
1 1 1    0    5    1 o  500.640   9.3261  2515.62   87.782  2512.12  107.369  2522.68  152.448  500.483   10.738  500.798   15.252 0.000000 0.000000 
1 1 1    0    5    2 o  249.036   3.7864  621.272   18.839  621.359   26.642  621.185   26.644  249.054   5.3541  249.018   5.3554 0.000000 0.000000 
1 1 1    0    5    3 o  709.141   10.763  5049.10  152.482  5022.56  214.535  5076.21  216.766  707.262   15.182  711.020   15.259 0.000000 0.000000 
1 1 1    0    5    4 o   79.957   1.3130   64.038   2.0970   63.956   2.9822   64.118   2.9493   79.906   1.8684   80.008   1.8453 0.000000 0.000000 
1 1 1    0    5    5 o  268.850   4.0883  724.035   21.959  728.341   31.249  719.835   30.864  269.639   5.8006  268.061   5.7628 0.000000 0.000000 
1 1 1    0    5    6 o   99.128   1.6013   98.421   3.1709   98.679   4.5110   98.170   4.4581   99.255   2.2751   99.000   2.2542 0.000000 0.000000 
1 1 1    0    5    7 o  186.109   3.5168  347.483   12.309  346.716   21.339  347.865   15.069  185.871   5.7524  186.347   4.0474 0.000000 0.000000 
1 1 1    0    5    8 f  106.882   1.7355  114.427   3.7054  113.414   5.2060  115.466   5.2751  106.402   2.4493  107.361   2.4596 0.000000 0.000000 
1 1 1    0    5    9 o  173.701   2.6938  302.290   9.3482  301.684   13.213  302.897   13.228  173.526   3.8113  173.875   3.8079 0.000000 0.000000 
1 1 1    0    5   10 o   99.390   3.4447   99.181   6.8295   99.181   6.8295  ?   ?    99.390   3.4447  ?   ?  0.000000 0.000000 
1 1 1    0    5   11 o   66.077   1.5902   42.404   1.8085   41.093   2.0702   46.630   3.7166   64.040   1.6186   68.113   2.7378 0.000000 0.000000 
1 1 1    0    5   12 o  165.586   3.2051  269.932   9.7795  262.319   11.677  287.822   17.899  161.818   3.6119  169.353   5.2958 0.000000 0.000000 
1 1 1    0    5   13 o  180.624   3.2569  328.047   10.234  329.127   11.867  324.910   20.220  181.312   3.2749  179.937   5.6307 0.000000 0.000000 
1 1 1    0    5   14 o  175.070   3.1837  305.965   9.6157  304.742   11.082  309.691   19.344  174.466   3.1783  175.673   5.5176 0.000000 0.000000 
1 1 1    0    5   15 o  275.237   5.1880  758.577   26.813  756.152   32.741  763.517   46.725  274.709   5.9654  275.766   8.4897 0.000000 0.000000 
1 1 1    0    5   16 o  784.900   13.906  6174.63  186.659  6135.96  214.173  6296.78  380.672  781.612   13.710  788.188   24.199 0.000000 0.000000 
1 1 1    0    5   17 o  105.952   2.3543  112.435   4.9835  112.435   4.9835  ?   ?   105.952   2.3543  ?   ?  0.000000 0.000000 
1 1 1    0    5   18 o  354.048   6.2730  1258.29   38.399  1258.66   44.352  1257.18   76.735  354.465   6.2606  353.631   10.872 0.000000 0.000000 
1 1 1    0    5   19 o  163.054   3.1081  266.223   10.128  266.223   10.128  ?   ?   163.054   3.1081  ?   ?  0.000000 0.000000 
1 1 1    0    5   20 o  246.746   3.8427  609.574   18.953  609.574   18.953  ?   ?   246.746   3.8427  ?   ?  0.000000 0.000000 
1 1 1    0    5   21 o  180.147   2.9200  324.894   10.515  324.894   10.515  ?   ?   180.147   2.9200  ?   ?  0.000000 0.000000 
1 1 1    0    5   22 f   61.886   2.2344   38.459   2.7577   38.459   2.7577  ?   ?    61.886   2.2344  ?   ?  0.000000 0.000000 
1 1 1    0    5   23 o  123.009   2.2404  151.510   5.5077  151.510   5.5077  ?   ?   123.009   2.2404  ?   ?  0.000000 0.000000 
1 1 1    0    5   24 o  121.712   2.5730  148.409   6.2571  148.409   6.2571  ?   ?   121.712   2.5730  ?   ?  0.000000 0.000000 
1 1 1    0    5   25 o  298.793   4.6159  895.085   27.569  895.085   27.569  ?   ?   298.793   4.6159  ?   ?  0.000000 0.000000 
1 1 1    0    5   26 o  109.963   2.5119  121.181   5.5180  121.181   5.5180  ?   ?   109.963   2.5119  ?   ?  0.000000 0.000000 
1 1 1    0    5   27 o   58.534   2.3642   34.451   2.7580   34.451   2.7580  ?   ?    58.534   2.3642  ?   ?  0.000000 0.000000 
1 1 1    0    5   28 o  125.103   3.2704  157.046   8.1704  157.046   8.1704  ?   ?   125.103   3.2704  ?   ?  0.000000 0.000000 
1 1 1    0    5   29 o  109.334   2.2344  119.772   4.8814  119.772   4.8814  ?   ?   109.334   2.2344  ?   ?  0.000000 0.000000 
1 1 1    0    5   30 o  114.502   2.2898  131.377   5.2391  131.377   5.2391  ?   ?   114.502   2.2898  ?   ?  0.000000 0.000000 
1 1 1    0    5   31 f   91.048   2.2549   83.126   4.1006   83.126   4.1006  ?   ?    91.048   2.2549  ?   ?  0.000000 0.000000 
1 1 1    0    5   32 o  142.761   2.9589  204.476   8.4401  204.476   8.4401  ?   ?   142.761   2.9589  ?   ?  0.000000 0.000000 
1 1 1    0    5   33 o  106.759   2.2958  114.297   4.8969  114.297   4.8969  ?   ?   106.759   2.2958  ?   ?  0.000000 0.000000 
1 1 1    0    5   34 o  137.905   3.5372  191.416   9.7418  191.416   9.7418  ?   ?   137.905   3.5372  ?   ?  0.000000 0.000000 
1 1 1    0    5   35 o   19.922   7.0360   5.2971   2.5417   5.2971   2.5417  ?   ?    19.922   7.0360  ?   ?  0.000000 0.000000 
1 1 1    0    5   36 o   65.815   2.7860   43.776   3.6530   43.776   3.6530  ?   ?    65.815   2.7860  ?   ?  0.000000 0.000000 
1 1 1    0    5   37 o   43.774   3.7396   19.807   3.2281   19.807   3.2281  ?   ?    43.774   3.7396  ?   ?  0.000000 0.000000 
1 1 1    0    5   38 o   56.291   3.0985   32.313   3.4662   32.313   3.4662  ?   ?    56.291   3.0985  ?   ?  0.000000 0.000000 
1 1 1    0    5   39 o   37.220   8.1884   16.652   5.3274   16.652   5.3274  ?   ?    37.220   8.1884  ?   ?  0.000000 0.000000 
1 1 1    0    5   40 o   25.984   11.189   11.056   5.9291   11.056   5.9291  ?   ?    25.984   11.189  ?   ?  0.000000 0.000000 
1 1 1    0    6    0 o  492.298   10.584  2432.75  103.976  2463.21  148.867  2403.74  145.286  495.302   15.059  489.294   14.877 0.000000 0.000000 
1 1 1    0    6    1 o  125.020   1.9428  156.539   4.8526  156.573   6.8616  156.505   6.8635  125.033   2.7469  125.006   2.7482 0.000000 0.000000 
1 1 1    0    6    2 o  412.958   6.2676  1708.36   51.691  1681.31   71.904  1737.30   74.363  409.579   8.7868  416.337   8.9399 0.000000 0.000000 
1 1 1    0    6    3 o   22.556   1.4501   5.2167   0.6414   5.1689   0.9471   5.2572   0.8717   22.431   2.1474   22.680   1.9493 0.000000 0.000000 
1 1 1    0    6    4 o  310.246   5.7737  966.435   33.792  968.820   41.510  961.750   58.185  310.962   6.6814  309.531   9.4180 0.000000 0.000000 
1 1 1    0    6    5 o  418.783   6.3559  1758.19   53.179  1751.41   74.922  1765.06   75.496  417.971   8.9717  419.595   9.0055 0.000000 0.000000 
1 1 1    0    6    6 o  118.174   2.3195  139.856   5.1175  140.426   9.0100  139.585   6.2178  118.300   3.8169  118.049   2.6365 0.000000 0.000000 
1 1 1    0    6    7 o  188.626   4.0963   0.0000   0.0000  ?   ?   356.470   15.437  ?   ?   188.626   4.0963 0.000000 0.000000 
1 1 1    0    6    8 o   85.914   2.1534   74.113   3.6899   73.346   5.2167   74.881   5.2199   85.466   3.0605   86.362   3.0303 0.000000 0.000000 
1 1 1    0    6    9 o  107.605   1.7640  115.999   3.7917  115.752   5.3681  116.244   5.3565  107.490   2.5000  107.719   2.4893 0.000000 0.000000 
1 1 1    0    6   10 o  416.515   7.7959  1745.38   61.078  1744.57   74.768  1747.01  105.895  416.809   8.9784  416.221   12.747 0.000000 0.000000 
1 1 1    0    6   11 o   98.222   2.3346   96.706   4.5699   94.321   6.2904   99.372   6.6504   96.942   3.2524   99.502   3.3502 0.000000 0.000000 
1 1 1    0    6   12 o  384.072   7.1526  1489.94   52.201  1510.38   64.819  1452.22   88.054  388.099   8.3595  380.044   11.609 0.000000 0.000000 
1 1 1    0    6   13 o  138.193   2.5534  194.404   6.2720  198.135   7.3910  184.804   11.856  140.678   2.6290  135.708   4.3781 0.000000 0.000000 
1 1 1    0    6   14 o  172.322   3.1803  289.599   9.1729  283.159   10.383  312.505   19.580  168.174   3.0892  176.469   5.5599 0.000000 0.000000 
1 1 1    0    6   15 o  163.892   3.0101  270.990   8.6336  272.919   10.052  265.568   16.856  165.105   3.0465  162.678   5.1925 0.000000 0.000000 
1 1 1    0    6   16 o  198.104   3.6650  382.901   12.065  374.760   13.620  412.581   26.007  193.469   3.5225  202.739   6.4281 0.000000 0.000000 
1 1 1    0    6   17 o  512.481   8.9971  2632.75   92.154  2632.75   92.154  ?   ?   512.481   8.9971  ?   ?  0.000000 0.000000 
1 1 1    0    6   18 o  121.061   2.5829  145.868   5.3312  144.831   6.1072  149.186   10.928  120.257   2.5417  121.866   4.4971 0.000000 0.000000 
1 1 1    0    6   19 o  176.000   3.4837  314.234   11.723  323.609   14.733  298.053   19.357  179.709   4.1039  172.291   5.6306 0.000000 0.000000 
1 1 1    0    6   20 o  271.339   4.2027  737.230   22.795  737.230   22.795  ?   ?   271.339   4.2027  ?   ?  0.000000 0.000000 
1 1 1    0    6   21 o  128.161   2.3187  164.450   5.9390  164.450   5.9390  ?   ?   128.161   2.3187  ?   ?  0.000000 0.000000 
1 1 1    0    6   22 o  181.530   2.9376  329.947   10.659  329.947   10.659  ?   ?   181.530   2.9376  ?   ?  0.000000 0.000000 
1 1 1    0    6   23 o   87.234   2.0482   76.244   3.5691   76.244   3.5691  ?   ?    87.234   2.0482  ?   ?  0.000000 0.000000 
1 1 1    0    6   24 o   84.208   2.3580   71.106   3.9643   71.106   3.9643  ?   ?    84.208   2.3580  ?   ?  0.000000 0.000000 
1 1 1    0    6   25 o  150.644   2.5682  227.269   7.7326  227.269   7.7326  ?   ?   150.644   2.5682  ?   ?  0.000000 0.000000 
1 1 1    0    6   26 o  155.850   2.6227  243.270   8.1699  243.270   8.1699  ?   ?   155.850   2.6227  ?   ?  0.000000 0.000000 
1 1 1    0    6   27 o   59.279   2.4115   35.339   2.8487   35.339   2.8487  ?   ?    59.279   2.4115  ?   ?  0.000000 0.000000 
1 1 1    0    6   28 o  127.865   3.3015  164.061   8.4306  164.061   8.4306  ?   ?   127.865   3.3015  ?   ?  0.000000 0.000000 
1 1 1    0    6   29 o   35.136   3.9081   12.824   2.6873   12.824   2.6873  ?   ?    35.136   3.9081  ?   ?  0.000000 0.000000 
1 1 1    0    6   30 o   26.540   5.8074   8.0057   2.6963   8.0057   2.6963  ?   ?    26.540   5.8074  ?   ?  0.000000 0.000000 
1 1 1    0    6   31 o   50.216   2.9449   25.516   2.9364   25.516   2.9364  ?   ?    50.216   2.9449  ?   ?  0.000000 0.000000 
1 1 1    0    6   32 f  105.027   2.2838  110.595   4.7923  110.595   4.7923  ?   ?   105.027   2.2838  ?   ?  0.000000 0.000000 
1 1 1    0    6   33 o   32.782   4.2384   11.330   2.7046   11.330   2.7046  ?   ?    32.782   4.2384  ?   ?  0.000000 0.000000 
1 1 1    0    6   34 o   36.582   4.4685   14.067   3.1886   14.067   3.1886  ?   ?    36.582   4.4685  ?   ?  0.000000 0.000000 
1 1 1    0    6   35 o   43.794   3.2038   19.584   2.7761   19.584   2.7761  ?   ?    43.794   3.2038  ?   ?  0.000000 0.000000 
1 1 1    0    6   36 o  100.174   2.2269  100.857   4.4566  100.857   4.4566  ?   ?   100.174   2.2269  ?   ?  0.000000 0.000000 
1 1 1    0    6   37 o   14.772   7.8427   3.3874   3.0886   3.3874   3.0886  ?   ?    14.772   7.8427  ?   ?  0.000000 0.000000 
1 1 1    0    6   38 o   53.037   3.3723   28.839   3.5474   28.839   3.5474  ?   ?    53.037   3.3723  ?   ?  0.000000 0.000000 
1 1 1    0    6   39 f   30.665   9.4160   12.591   5.0370   12.591   5.0370  ?   ?    30.665   9.4160  ?   ?  0.000000 0.000000 
1 1 1    0    6   40 o   12.758   8.5537  -0.4167   5.8965  -0.4167   5.8965  ?   ?    12.758   8.5537  ?   ?  0.000000 0.000000 
1 1 1    0    7    0 -  197.407   4.2767  390.870   16.850  391.095   23.865  390.647   23.794  197.463   6.0554  197.351   6.0409 0.000000 0.000000 
1 1 1    0    7    1 o  173.206   2.6578  300.418   9.1959  297.312   12.871  303.657   13.143  172.292   3.7391  174.120   3.7782 0.000000 0.000000 
1 1 1    0    7    2 o  292.638   5.4509  861.795   30.179  849.205   51.528  868.369   37.234  290.869   8.8758  294.406   6.3301 0.000000 0.000000 
1 1 1    0    7    3 o  306.901   5.7351  942.086   32.981  952.159   57.775  937.217   40.170  307.961   9.3996  305.841   6.5738 0.000000 0.000000 
1 1 1    0    7    4 o  345.070   6.4656  1180.27   41.299  1156.76   49.585  1233.52   74.625  339.730   7.3053  350.409   10.670 0.000000 0.000000 
1 1 1    0    7    5 o  328.737   4.9980  1083.35   32.827  1085.06   46.502  1081.64   46.347  328.996   7.0745  328.478   7.0620 0.000000 0.000000 
1 1 1    0    7    6 o  448.266   6.8145  2017.34   61.027  2031.42   86.919  2003.64   85.705  449.805   9.6719  446.727   9.6024 0.000000 0.000000 
1 1 1    0    7    7 o  192.944   4.2004   0.0000   0.0000  ?   ?   373.003   16.192  ?   ?   192.944   4.2004 0.000000 0.000000 
1 1 1    0    7    8 o  119.508   1.9157  143.079   4.5736  142.633   6.4828  143.522   6.4535  119.322   2.7197  119.695   2.6988 0.000000 0.000000 
1 1 1    0    7    9 o  108.564   2.1355  120.059   4.5182  128.384   5.9141  108.389   7.0021  113.203   2.6153  103.925   3.3767 0.000000 0.000000 
1 1 1    0    7   10 o  177.536   3.3688  320.422   11.500  333.364   14.600  299.268   18.666  182.408   4.0063  172.665   5.4170 0.000000 0.000000 
1 1 1    0    7   11 o  350.060   5.3347  1227.41   37.281  1199.49   51.498  1258.16   54.041  345.887   7.4521  354.234   7.6358 0.000000 0.000000 
1 1 1    0    7   12 o   49.799   1.8547   24.457   1.7741   23.004   2.2093   27.094   2.9767   47.792   2.3231   51.807   2.8918 0.000000 0.000000 
1 1 1    0    7   13 f   30.259   2.8167   9.3933   1.6770   9.3933   1.6770  ?   ?    30.259   2.8167  ?   ?  0.000000 0.000000 
1 1 1    0    7   14 o  144.861   2.8578  211.243   7.8369  213.107   9.6797  207.697   13.352  145.855   3.3221  143.867   4.6511 0.000000 0.000000 
1 1 1    0    7   15 o  249.494   4.7387  621.004   22.114  614.938   26.859  633.770   38.962  247.736   5.4266  251.252   7.7700 0.000000 0.000000 
1 1 1    0    7   16 o  254.540   4.5039  660.657   20.364  674.410   23.997  625.266   38.496  259.520   4.6265  249.561   7.7290 0.000000 0.000000 
1 1 1    0    7   17 o  274.975   4.8993  761.649   23.434  765.199   27.179  751.367   46.259  276.425   4.9197  273.525   8.4739 0.000000 0.000000 
1 1 1    0    7   18 o  108.660   2.4525  118.190   4.5779  117.925   5.2702  119.004   9.2402  108.504   2.4313  108.816   4.2600 0.000000 0.000000 
1 1 1    0    7   19 o  227.491   4.1571  511.235   16.009  504.439   18.248  533.951   33.361  224.431   4.0683  230.551   7.2508 0.000000 0.000000 
1 1 1    0    7   20 o   98.775   2.4225  102.263   4.2657  108.339   5.1002   88.118   7.7822  103.987   2.4553   93.562   4.1768 0.000000 0.000000 
1 1 1    0    7   21 o  265.726   4.7581  707.474   25.269  707.474   25.269  ?   ?   265.726   4.7581  ?   ?  0.000000 0.000000 
1 1 1    0    7   22 o   89.977   2.4053   81.159   4.3215   81.159   4.3215  ?   ?    89.977   2.4053  ?   ?  0.000000 0.000000 
1 1 1    0    7   23 o  127.135   2.2890  161.851   5.8162  161.851   5.8162  ?   ?   127.135   2.2890  ?   ?  0.000000 0.000000 
1 1 1    0    7   24 o  130.406   2.3234  170.292   6.0553  170.292   6.0553  ?   ?   130.406   2.3234  ?   ?  0.000000 0.000000 
1 1 1    0    7   25 f  182.495   3.4242  333.751   12.488  333.751   12.488  ?   ?   182.495   3.4242  ?   ?  0.000000 0.000000 
1 1 1    0    7   26 o   62.371   2.2417   39.072   2.7884   39.072   2.7884  ?   ?    62.371   2.2417  ?   ?  0.000000 0.000000 
1 1 1    0    7   27 o  250.485   3.9207  629.088   19.631  629.088   19.631  ?   ?   250.485   3.9207  ?   ?  0.000000 0.000000 
1 1 1    0    7   28 o  107.820   2.5878  116.562   5.5732  116.562   5.5732  ?   ?   107.820   2.5878  ?   ?  0.000000 0.000000 
1 1 1    0    7   29 o   16.624   7.2871   3.9914   2.5095   3.9914   2.5095  ?   ?    16.624   7.2871  ?   ?  0.000000 0.000000 
1 1 1    0    7   30 o   69.782   2.3546   48.910   3.2780   48.910   3.2780  ?   ?    69.782   2.3546  ?   ?  0.000000 0.000000 
1 1 1    0    7   31 o  105.041   2.1900  110.585   4.5963  110.585   4.5963  ?   ?   105.041   2.1900  ?   ?  0.000000 0.000000 
1 1 1    0    7   32 o   39.597   3.6994   16.136   2.8820   16.136   2.8820  ?   ?    39.597   3.6994  ?   ?  0.000000 0.000000 
1 1 1    0    7   33 o   88.491   2.2818   78.593   4.0324   78.593   4.0324  ?   ?    88.491   2.2818  ?   ?  0.000000 0.000000 
1 1 1    0    7   34 o   56.512   2.6565   32.232   2.9883   32.232   2.9883  ?   ?    56.512   2.6565  ?   ?  0.000000 0.000000 
1 1 1    0    7   35 o   68.161   2.3941   46.772   3.2549   46.772   3.2549  ?   ?    68.161   2.3941  ?   ?  0.000000 0.000000 
1 1 1    0    7   36 o   35.499   3.8101   13.167   2.6501   13.167   2.6501  ?   ?    35.499   3.8101  ?   ?  0.000000 0.000000 
1 1 1    0    7   37 o   90.819   2.7016   83.280   4.8976   83.280   4.8976  ?   ?    90.819   2.7016  ?   ?  0.000000 0.000000 
1 1 1    0    7   38 o   21.602   7.8351   6.4890   3.0999   6.4890   3.0999  ?   ?    21.602   7.8351  ?   ?  0.000000 0.000000 
1 1 1    0    7   39 o   39.578   5.0647   16.471   4.0284   16.471   4.0284  ?   ?    39.578   5.0647  ?   ?  0.000000 0.000000 
1 1 1    0    7   40 o   53.898   6.2532   32.037   6.5865   32.037   6.5865  ?   ?    53.898   6.2532  ?   ?  0.000000 0.000000 
1 1 1    0    8    0 o  395.038   8.5017  1566.43   67.026  1580.75   95.663  1552.61   93.937  396.810   12.079  393.267   11.968 0.000000 0.000000 
1 1 1    0    8    1 o  129.803   2.4911  169.505   6.1212  170.838   7.5579  166.963   10.436  130.600   2.8967  129.007   4.0536 0.000000 0.000000 
1 1 1    0    8    2 o  224.632   4.1923  508.581   17.879  514.566   22.167  497.437   30.247  226.633   4.8955  222.630   6.8070 0.000000 0.000000 
1 1 1    0    8    3 o  185.908   2.8530  346.177   10.595  349.011   15.126  343.446   14.846  186.654   4.0560  185.161   4.0132 0.000000 0.000000 
1 1 1    0    8    4 o  148.083   2.3023  219.617   6.8105  216.721   9.5384  222.628   9.7274  147.087   3.2460  149.079   3.2660 0.000000 0.000000 
1 1 1    0    8    5 o   69.723   1.2941   48.736   1.8012   47.678   2.5632   49.768   2.5315   68.971   1.8612   70.474   1.7986 0.000000 0.000000 
1 1 1    0    8    6 o   71.674   1.3270   51.372   1.8936   52.832   2.8055   50.151   2.5663   72.604   1.9351   70.744   1.8165 0.000000 0.000000 
1 1 1    0    8    7 o  499.623   9.3531  2512.49   87.754  2524.59  152.767  2506.53  107.206  499.870   15.312  499.377   10.745 0.000000 0.000000 
1 1 1    0    8    8 o  221.952   3.4111  493.689   15.125  496.853   21.536  490.609   21.247  222.652   4.8413  221.251   4.8066 0.000000 0.000000 
1 1 1    0    8    9 o  328.646   6.1284  1093.44   38.369  1114.38   47.856  1055.75   64.202  333.323   7.1860  323.970   9.9292 0.000000 0.000000 
1 1 1    0    8   10 o  163.788   3.2019  258.980   9.4091  247.080   10.981  291.850   18.250  157.048   3.4999  170.527   5.3628 0.000000 0.000000 
1 1 1    0    8   11 o  520.261   9.7212  2717.51   94.952  2708.63  115.932  2735.62  165.493  519.469   11.170  521.053   15.913 0.000000 0.000000 
1 1 1    0    8   12 o   73.732   1.5773   54.328   2.3171   51.238   3.1644   57.900   3.4022   71.475   2.2184   75.990   2.2429 0.000000 0.000000 
1 1 1    0    8   13 o  569.629   10.622  3271.79  114.306  3288.44  140.739  3239.51  195.931  572.318   12.308  566.940   17.315 0.000000 0.000000 
1 1 1    0    8   14 o  298.572   5.6068  893.076   31.453  890.745   38.434  897.804   54.732  298.141   6.4523  299.003   9.1713 0.000000 0.000000 
1 1 1    0    8   15 o   40.753   2.8291   16.655   2.2346   14.307   2.8935   20.124   3.5177   37.196   3.9694   44.311   4.0321 0.000000 0.000000 
1 1 1    0    8   16 o  153.195   2.9544  226.004   7.4604  219.240   8.3788  251.884   16.389  147.975   2.8335  158.416   5.1851 0.000000 0.000000 
1 1 1    0    8   17 o  332.157   5.9246  1093.37   33.425  1081.27   38.176  1133.13   69.190  328.553   5.8137  335.761   10.325 0.000000 0.000000 
1 1 1    0    8   18 o  147.173   2.8475  218.152   7.3039  219.188   8.4814  215.179   14.369  147.951   2.8687  146.395   4.9197 0.000000 0.000000 
1 1 1    0    8   19 o   74.729   2.4950   56.429   3.1845   56.612   3.6675   55.870   6.4202   75.114   2.4470   74.344   4.3489 0.000000 0.000000 
1 1 1    0    8   20 o   41.925   3.5274   17.395   2.5059   16.759   2.8703   19.433   5.1394   40.453   3.6017   43.398   6.0662 0.000000 0.000000 
1 1 1    0    8   21 o   61.967   2.6842   37.281   3.0822   34.715   3.6883   43.221   5.6119   58.651   3.1637   65.284   4.3371 0.000000 0.000000 
1 1 1    0    8   22 o  116.078   2.5427  134.988   5.8967  134.988   5.8967  ?   ?   116.078   2.5427  ?   ?  0.000000 0.000000 
1 1 1    0    8   23 o  125.505   2.2704  157.729   5.6948  157.729   5.6948  ?   ?   125.505   2.2704  ?   ?  0.000000 0.000000 
1 1 1    0    8   24 o   46.698   2.6579   22.031   2.4655   22.031   2.4655  ?   ?    46.698   2.6579  ?   ?  0.000000 0.000000 
1 1 1    0    8   25 o  198.445   3.6709  394.706   14.558  394.706   14.558  ?   ?   198.445   3.6709  ?   ?  0.000000 0.000000 
1 1 1    0    8   26 o  103.149   2.1162  106.584   4.3617  106.584   4.3617  ?   ?   103.149   2.1162  ?   ?  0.000000 0.000000 
1 1 1    0    8   27 o   49.141   2.5888   24.369   2.5294   24.369   2.5294  ?   ?    49.141   2.5888  ?   ?  0.000000 0.000000 
1 1 1    0    8   28 o  198.967   3.2065  396.759   12.752  396.759   12.752  ?   ?   198.967   3.2065  ?   ?  0.000000 0.000000 
1 1 1    0    8   29 o   78.812   2.2708   62.317   3.5727   62.317   3.5727  ?   ?    78.812   2.2708  ?   ?  0.000000 0.000000 
1 1 1    0    8   30 o   68.800   2.4052   47.555   3.3007   47.555   3.3007  ?   ?    68.800   2.4052  ?   ?  0.000000 0.000000 
1 1 1    0    8   31 o  124.605   3.3790  155.989   8.4071  155.989   8.4071  ?   ?   124.605   3.3790  ?   ?  0.000000 0.000000 
1 1 1    0    8   32 o  102.224   2.2668  104.786   4.6293  104.786   4.6293  ?   ?   102.224   2.2668  ?   ?  0.000000 0.000000 
1 1 1    0    8   33 o  121.116   2.7085  147.295   6.5535  147.295   6.5535  ?   ?   121.116   2.7085  ?   ?  0.000000 0.000000 
1 1 1    0    8   34 o   40.703   3.4219   16.995   2.7477   16.995   2.7477  ?   ?    40.703   3.4219  ?   ?  0.000000 0.000000 
1 1 1    0    8   35 o   37.932   3.5698   14.868   2.6637   14.868   2.6637  ?   ?    37.932   3.5698  ?   ?  0.000000 0.000000 
1 1 1    0    8   36 o   49.976   3.3094   25.517   3.2783   25.517   3.2783  ?   ?    49.976   3.3094  ?   ?  0.000000 0.000000 
1 1 1    0    8   37 f   97.545   2.7214   96.061   5.3000   96.061   5.3000  ?   ?    97.545   2.7214  ?   ?  0.000000 0.000000 
1 1 1    0    8   38 o   60.956   3.6631   38.162   4.4324   38.162   4.4324  ?   ?    60.956   3.6631  ?   ?  0.000000 0.000000 
1 1 1    0    8   39 o   13.914   8.2130   2.8303   3.8372   2.8303   3.8372  ?   ?    13.914   8.2130  ?   ?  0.000000 0.000000 
1 1 1    0    8   40 o   18.978   10.563   6.5417   5.8587   6.5417   5.8587  ?   ?    18.978   10.563  ?   ?  0.000000 0.000000 
1 1 1    0    8   41 o   15.469   9.5467   3.8534   5.6522   3.8534   5.6522  ?   ?    15.469   9.5467  ?   ?  0.000000 0.000000 
1 1 1    0    9    0 -  210.148   4.5629  443.111   19.138  441.996   27.011  444.234   27.120  209.883   6.4482  210.414   6.4577 0.000000 0.000000 
1 1 1    0    9    1 o  336.672   5.1202  1136.19   34.430  1119.33   47.951  1154.14   49.466  334.099   7.1836  339.246   7.2981 0.000000 0.000000 
1 1 1    0    9    2 o  252.639   3.8607  639.693   19.487  641.784   27.645  637.628   27.472  253.049   5.4681  252.230   5.4515 0.000000 0.000000 
1 1 1    0    9    3 o  378.348   7.0618  1438.52   50.284  1438.06   61.585  1439.43   87.095  378.579   8.1421  378.117   11.541 0.000000 0.000000 
1 1 1    0    9    4 o  203.331   3.1196  414.184   12.671  409.532   17.744  419.025   18.100  202.166   4.3932  204.495   4.4302 0.000000 0.000000 
1 1 1    0    9    5 o  242.966   4.5602  589.339   20.731  583.830   25.191  600.902   36.494  241.354   5.2241  244.579   7.4760 0.000000 0.000000 
1 1 1    0    9    6 o  130.409   2.9513  167.127   7.5500  152.703   9.6687  189.664   12.086  123.354   3.9278  137.463   4.4060 0.000000 0.000000 
1 1 1    0    9    7 o  183.551   2.8356  337.448   10.395  342.322   14.941  332.876   14.470  184.833   4.0462  182.268   3.9736 0.000000 0.000000 
1 1 1    0    9    8 o  136.981   2.1812  187.974   5.9686  188.325   8.4902  187.631   8.3924  137.106   3.0997  136.855   3.0696 0.000000 0.000000 
1 1 1    0    9    9 o  406.707   6.1908  1659.44   50.305  1657.46   71.084  1661.44   71.199  406.463   8.7533  406.951   8.7569 0.000000 0.000000 
1 1 1    0    9   10 o  427.846   6.5106  1836.01   55.651  1845.87   79.103  1826.34   78.308  428.982   9.2294  426.710   9.1853 0.000000 0.000000 
1 1 1    0    9   11 o  227.041   4.2760  517.682   18.356  519.321   22.606  514.511   31.449  227.673   4.9699  226.409   6.9596 0.000000 0.000000 
1 1 1    0    9   12 o  297.514   4.5500  886.993   27.044  891.038   38.456  883.035   38.040  298.184   6.4551  296.844   6.4141 0.000000 0.000000 
1 1 1    0    9   13 o  268.661   4.1295  722.979   22.160  713.474   30.923  733.014   31.773  266.848   5.8002  270.475   5.8797 0.000000 0.000000 
1 1 1    0    9   14 o  128.846   2.4569  168.077   5.5995  170.056   6.5672  162.807   10.717  130.325   2.5216  127.366   4.2175 0.000000 0.000000 
1 1 1    0    9   15 o  243.218   4.6190  592.228   21.135  590.145   25.852  596.426   36.699  242.691   5.3319  243.744   7.5440 0.000000 0.000000 
1 1 1    0    9   16 o  308.776   5.4632  960.244   29.380  964.378   34.095  948.322   57.903  310.306   5.4976  307.245   9.4426 0.000000 0.000000 
1 1 1    0    9   17 o  208.072   3.8221  427.208   13.461  421.246   15.340  447.176   28.072  205.106   3.7423  211.039   6.6656 0.000000 0.000000 
1 1 1    0    9   18 o  137.650   3.3555  189.876   9.2256  189.876   9.2256  ?   ?   137.650   3.3555  ?   ?  0.000000 0.000000 
1 1 1    0    9   19 o   98.032   2.4037   96.581   4.0966   96.676   4.7496   96.303   8.0956   98.224   2.4210   97.840   4.1533 0.000000 0.000000 
1 1 1    0    9   20 o  435.208   7.6499  1933.63   58.824  1965.95   69.044  1848.04  112.353  442.635   7.8046  427.782   13.160 0.000000 0.000000 
1 1 1    0    9   21 o  274.035   4.8533  771.745   23.847  795.467   28.344  714.279   44.116  281.707   5.0344  266.364   8.2990 0.000000 0.000000 
1 1 1    0    9   22 o   54.649   2.8748   30.101   2.9476   29.489   3.6208   31.302   5.0754   53.968   3.3819   55.330   4.6498 0.000000 0.000000 
1 1 1    0    9   23 o  229.852   3.6079  529.234   16.576  529.234   16.576  ?   ?   229.852   3.6079  ?   ?  0.000000 0.000000 
1 1 1    0    9   24 o   67.526   2.1364   45.752   2.8789   45.752   2.8789  ?   ?    67.526   2.1364  ?   ?  0.000000 0.000000 
1 1 1    0    9   25 o   97.482   2.3736   95.249   4.6216   95.249   4.6216  ?   ?    97.482   2.3736  ?   ?  0.000000 0.000000 
1 1 1    0    9   26 o  181.733   2.9595  330.863   10.750  330.863   10.750  ?   ?   181.733   2.9595  ?   ?  0.000000 0.000000 
1 1 1    0    9   27 o  127.884   2.6803  163.911   6.8485  163.911   6.8485  ?   ?   127.884   2.6803  ?   ?  0.000000 0.000000 
1 1 1    0    9   28 o  109.718   2.2459  120.618   4.9237  120.618   4.9237  ?   ?   109.718   2.2459  ?   ?  0.000000 0.000000 
1 1 1    0    9   29 o  191.162   3.6077  366.599   13.782  366.599   13.782  ?   ?   191.162   3.6077  ?   ?  0.000000 0.000000 
1 1 1    0    9   30 o   63.358   2.5089   40.376   3.1684   40.376   3.1684  ?   ?    63.358   2.5089  ?   ?  0.000000 0.000000 
1 1 1    0    9   31 o  135.716   3.5227  185.074   9.5475  185.074   9.5475  ?   ?   135.716   3.5227  ?   ?  0.000000 0.000000 
1 1 1    0    9   32 o   98.659   2.2599   97.620   4.4540   97.620   4.4540  ?   ?    98.659   2.2599  ?   ?  0.000000 0.000000 
1 1 1    0    9   33 o   51.822   3.2913   27.284   3.3830   27.284   3.3830  ?   ?    51.822   3.2913  ?   ?  0.000000 0.000000 
1 1 1    0    9   34 o   78.300   2.2933   61.616   3.5846   61.616   3.5846  ?   ?    78.300   2.2933  ?   ?  0.000000 0.000000 
1 1 1    0    9   35 o   25.283   5.8703   7.4383   2.5788   7.4383   2.5788  ?   ?    25.283   5.8703  ?   ?  0.000000 0.000000 
1 1 1    0    9   36 o   76.898   2.6431   59.681   4.0545   59.681   4.0545  ?   ?    76.898   2.6431  ?   ?  0.000000 0.000000 
1 1 1    0    9   37 o   22.268   9.1964   7.3844   4.0437   7.3844   4.0437  ?   ?    22.268   9.1964  ?   ?  0.000000 0.000000 
1 1 1    0    9   38 o   81.538   3.3898   67.788   5.5073   67.788   5.5073  ?   ?    81.538   3.3898  ?   ?  0.000000 0.000000 
1 1 1    0    9   39 o   13.502   8.0991   2.5441   3.8322   2.5441   3.8322  ?   ?    13.502   8.0991  ?   ?  0.000000 0.000000 
1 1 1    0    9   40 o   23.443   11.125   9.7646   5.8875   9.7646   5.8875  ?   ?    23.443   11.125  ?   ?  0.000000 0.000000 
1 1 1    0   10    0 o  270.558   5.8551  733.347   31.568  709.802   43.202  760.320   46.239  265.913   8.1401  275.204   8.4183 0.000000 0.000000 
1 1 1    0   10    1 o  106.088   1.7527  112.718   3.7135  111.117   5.1887  114.399   5.3171  105.316   2.4664  106.860   2.4909 0.000000 0.000000 
1 1 1    0   10    2 o  151.593   2.9006  230.971   8.3109  232.128   10.237  228.735   14.234  152.219   3.3662  150.967   4.7246 0.000000 0.000000 
1 1 1    0   10    3 o  197.231   3.7234  389.274   13.798  387.529   16.853  392.821   24.031  196.660   4.2894  197.801   6.0872 0.000000 0.000000 
1 1 1    0   10    4 o  290.332   4.4317  845.134   25.705  839.506   36.109  850.916   36.600  289.354   6.2461  291.311   6.2885 0.000000 0.000000 
1 1 1    0   10    5 o  296.855   4.5268  883.506   26.843  893.842   38.427  873.656   37.512  298.547   6.4424  295.163   6.3610 0.000000 0.000000 
1 1 1    0   10    6 o  179.001   3.4120  316.118   11.248  334.886   20.578  308.122   13.431  182.638   5.6454  175.364   3.8337 0.000000 0.000000 
1 1 1    0   10    7 o  459.252   6.9876  2117.86   64.110  2133.83   91.359  2102.37   89.987  460.952   9.9201  457.552   9.8436 0.000000 0.000000 
1 1 1    0   10    8 f  694.230   10.572  4850.84  146.624  4814.77  205.814  4888.02  208.936  691.623   14.894  696.837   15.007 0.000000 0.000000 
1 1 1    0   10    9 o  131.126   2.5614  171.354   6.3318  169.312   7.7459  175.468   10.992  130.006   2.9825  132.246   4.1651 0.000000 0.000000 
1 1 1    0   10   10 o  257.003   3.9507  661.697   20.282  655.312   28.390  668.353   28.987  255.738   5.5564  258.268   5.6177 0.000000 0.000000 
1 1 1    0   10   11 o   90.710   1.7075   82.351   3.0870   84.241   4.5289   80.711   4.2188   91.678   2.4740   89.742   2.3541 0.000000 0.000000 
1 1 1    0   10   12 o  270.935   4.1574  735.428   22.502  729.497   31.585  741.542   32.066  269.826   5.8589  272.044   5.8998 0.000000 0.000000 
1 1 1    0   10   13 o  118.679   2.8041  139.943   6.5904  152.703   10.091  130.450   8.7031  123.351   4.1002  114.008   3.8263 0.000000 0.000000 
1 1 1    0   10   14 o  474.954   7.2347  2263.27   68.652  2266.72   97.142  2259.83   97.037  475.317   10.229  474.592   10.234 0.000000 0.000000 
1 1 1    0   10   15 o  357.861   6.7180  1282.52   45.143  1276.77   55.105  1294.27   78.718  356.869   7.7287  358.853   10.991 0.000000 0.000000 
1 1 1    0   10   16 o  230.989   4.1595  532.195   16.528  529.493   19.017  540.537   33.418  229.952   4.1380  232.026   7.2168 0.000000 0.000000 
1 1 1    0   10   17 o  112.190   2.4160  125.987   4.7284  125.704   5.4850  126.805   9.3297  112.029   2.4506  112.351   4.1645 0.000000 0.000000 
1 1 1    0   10   18 o  138.699   3.3872  192.790   9.3835  192.790   9.3835  ?   ?   138.699   3.3872  ?   ?  0.000000 0.000000 
1 1 1    0   10   19 o  165.784   3.1697  271.006   8.9087  266.959   10.158  284.496   18.544  163.269   3.1132  168.300   5.5224 0.000000 0.000000 
1 1 1    0   10   20 o  344.316   6.4839  1197.10   42.244  1206.49   52.140  1179.17   72.067  346.633   7.5289  342.000   10.558 0.000000 0.000000 
1 1 1    0   10   21 f  144.595   2.8416  213.963   7.2878  219.197   8.5916  200.535   13.761  147.931   2.9064  141.259   4.8837 0.000000 0.000000 
1 1 1    0   10   22 o   60.978   2.5969   37.958   2.6927   38.285   3.1051   36.967   5.4073   61.706   2.5252   60.250   4.5385 0.000000 0.000000 
1 1 1    0   10   23 o   59.127   2.6222   35.185   3.0877   35.185   3.0877  ?   ?    59.127   2.6222  ?   ?  0.000000 0.000000 
1 1 1    0   10   24 o  148.493   2.5197  220.821   7.4783  220.821   7.4783  ?   ?   148.493   2.5197  ?   ?  0.000000 0.000000 
1 1 1    0   10   25 o   53.117   2.8447   28.479   3.0038   28.479   3.0038  ?   ?    53.117   2.8447  ?   ?  0.000000 0.000000 
1 1 1    0   10   26 o  144.811   2.5024  210.053   7.2428  210.053   7.2428  ?   ?   144.811   2.5024  ?   ?  0.000000 0.000000 
1 1 1    0   10   27 o  133.331   2.3809  178.082   6.3444  178.082   6.3444  ?   ?   133.331   2.3809  ?   ?  0.000000 0.000000 
1 1 1    0   10   28 o  159.250   2.7048  254.090   8.6093  254.090   8.6093  ?   ?   159.250   2.7048  ?   ?  0.000000 0.000000 
1 1 1    0   10   29 o   90.344   2.5922   81.917   4.6752   81.917   4.6752  ?   ?    90.344   2.5922  ?   ?  0.000000 0.000000 
1 1 1    0   10   30 o   79.658   2.3332   63.684   3.7102   63.684   3.7102  ?   ?    79.658   2.3332  ?   ?  0.000000 0.000000 
1 1 1    0   10   31 o  100.492   2.6110  101.349   5.2398  101.349   5.2398  ?   ?   100.492   2.6110  ?   ?  0.000000 0.000000 
1 1 1    0   10   32 o   54.697   2.7592   30.211   3.0020   30.211   3.0020  ?   ?    54.697   2.7592  ?   ?  0.000000 0.000000 
1 1 1    0   10   33 o   69.138   2.4168   48.078   3.3329   48.078   3.3329  ?   ?    69.138   2.4168  ?   ?  0.000000 0.000000 
1 1 1    0   10   34 o   37.864   3.6088   14.816   2.6870   14.816   2.6870  ?   ?    37.864   3.6088  ?   ?  0.000000 0.000000 
1 1 1    0   10   35 o   12.559   7.2378   2.1669   2.8691   2.1669   2.8691  ?   ?    12.559   7.2378  ?   ?  0.000000 0.000000 
1 1 1    0   10   36 o   10.463   6.6875   0.5738   3.0240   0.5738   3.0240  ?   ?    10.463   6.6875  ?   ?  0.000000 0.000000 
1 1 1    0   10   37 o   59.593   3.9524   36.597   4.6684   36.597   4.6684  ?   ?    59.593   3.9524  ?   ?  0.000000 0.000000 
1 1 1    0   10   38 o   9.4619   6.5308  -1.9714   3.8963  -1.9714   3.8963  ?   ?    9.4619   6.5308  ?   ?  0.000000 0.000000 
1 1 1    0   10   39 o   18.461   9.0222   5.6531   3.9023   5.6531   3.9023  ?   ?    18.461   9.0222  ?   ?  0.000000 0.000000 
1 1 1    0   10   40 o   15.133   9.4191   3.2024   5.5934   3.2024   5.5934  ?   ?    15.133   9.4191  ?   ?  0.000000 0.000000 
1 1 1    0   11    0 -   31.568   2.9536   10.673   1.7165   9.0036   2.5988   11.964   2.2861   29.054   4.8193   34.081   3.4162 0.000000 0.000000 
1 1 1    0   11    1 o  426.820   6.5073  1828.98   55.474  1853.53   79.636  1805.84   77.321  429.590   9.2784  424.050   9.1263 0.000000 0.000000 
1 1 1    0   11    2 o  270.560   5.8599  734.562   31.599  713.000   43.336  759.041   46.176  266.339   8.1524  274.781   8.4196 0.000000 0.000000 
1 1 1    0   11    3 o  371.819   5.6625  1387.44   42.062  1378.39   59.088  1396.74   59.890  370.593   7.9803  373.046   8.0355 0.000000 0.000000 
1 1 1    0   11    4 o  204.948   3.1528  420.916   12.910  421.137   18.299  420.698   18.215  205.001   4.4679  204.895   4.4497 0.000000 0.000000 
1 1 1    0   11    5 o  333.043   6.2168  1117.23   39.121  1104.35   67.016  1123.90   48.182  331.337   10.134  334.748   7.2042 0.000000 0.000000 
1 1 1    0   11    6 o  201.866   3.1110  408.075   12.541  414.529   18.070  402.078   17.418  203.403   4.4467  200.328   4.3519 0.000000 0.000000 
1 1 1    0   11    7 o  274.792   4.1971  756.630   23.041  749.445   32.310  764.066   32.866  273.465   5.9136  276.119   5.9576 0.000000 0.000000 
1 1 1    0   11    8 o  145.060   2.3063  210.684   6.6818  206.241   9.3223  215.379   9.5822  143.486   3.2522  146.634   3.2710 0.000000 0.000000 
1 1 1    0   11    9 o  111.408   1.8894  124.131   4.1969  127.776   6.1556  120.966   5.7371  112.931   2.7289  109.885   2.6138 0.000000 0.000000 
1 1 1    0   11   10 o  310.327   5.8475  951.319   33.501  928.020   40.091  1005.23   60.985  304.303   6.5943  316.352   9.6587 0.000000 0.000000 
1 1 1    0   11   11 o  282.291   5.3705  778.050   27.533  749.805   32.461  850.484   51.982  273.553   5.9394  291.029   8.9493 0.000000 0.000000 
1 1 1    0   11   12 o  152.878   2.4580  234.126   7.5064  234.145   10.664  234.108   10.568  152.883   3.4918  152.873   3.4603 0.000000 0.000000 
1 1 1    0   11   13 o  155.771   3.5119  242.500   10.881  255.273   16.198  231.997   14.688  159.492   5.0893  152.051   4.8409 0.000000 0.000000 
1 1 1    0   11   14 o  248.261   4.7203  613.887   21.872  606.266   26.495  630.190   38.751  245.983   5.3913  250.540   7.7499 0.000000 0.000000 
1 1 1    0   11   15 o  577.852   10.202  3349.40  101.461  3339.35  116.846  3380.20  204.564  576.991   10.132  578.712   17.711 0.000000 0.000000 
1 1 1    0   11   16 o   63.282   2.3762   40.018   2.7198   39.495   3.2264   41.303   5.0556   62.680   2.5832   63.884   3.9889 0.000000 0.000000 
1 1 1    0   11   17 o  132.016   2.6483  174.689   6.1206  174.595   7.1152  174.957   12.003  132.037   2.6969  131.995   4.5586 0.000000 0.000000 
1 1 1    0   11   18 f  151.804   2.9543  230.780   8.9618  230.780   8.9618  ?   ?   151.804   2.9543  ?   ?  0.000000 0.000000 
1 1 1    0   11   19 o  274.746   4.8907  765.920   23.629  775.238   27.622  740.497   45.626  278.157   4.9686  271.335   8.4255 0.000000 0.000000 
1 1 1    0   11   20 o  185.409   3.6524  344.888   12.721  344.522   15.549  345.629   22.119  185.380   4.1987  185.439   5.9776 0.000000 0.000000 
1 1 1    0   11   21 o  157.799   3.0492  247.459   8.2444  245.207   9.4601  254.570   16.811  156.456   3.0258  159.142   5.2948 0.000000 0.000000 
1 1 1    0   11   22 o   92.500   2.3572   83.908   3.7686   81.923   4.3309   90.100   7.6480   90.396   2.3992   94.603   4.0583 0.000000 0.000000 
1 1 1    0   11   23 o  136.574   2.6987  194.893   6.7853  209.395   8.3281  166.260   11.702  144.566   2.8830  128.582   4.5630 0.000000 0.000000 
1 1 1    0   11   24 o  157.485   3.0357  248.513   9.5536  248.513   9.5536  ?   ?   157.485   3.0357  ?   ?  0.000000 0.000000 
1 1 1    0   11   25 o  162.521   3.1365  264.709   10.187  264.709   10.187  ?   ?   162.521   3.1365  ?   ?  0.000000 0.000000 
1 1 1    0   11   26 o  110.554   2.1998  122.443   4.8597  122.443   4.8597  ?   ?   110.554   2.1998  ?   ?  0.000000 0.000000 
1 1 1    0   11   27 o   65.261   2.3166   42.782   3.0153   42.782   3.0153  ?   ?    65.261   2.3166  ?   ?  0.000000 0.000000 
1 1 1    0   11   28 o   99.193   2.2057   98.612   4.3710   98.612   4.3710  ?   ?    99.193   2.2057  ?   ?  0.000000 0.000000 
1 1 1    0   11   29 o  112.147   2.6203  126.127   5.8699  126.127   5.8699  ?   ?   112.147   2.6203  ?   ?  0.000000 0.000000 
1 1 1    0   11   30 o  105.170   2.6047  110.969   5.4712  110.969   5.4712  ?   ?   105.170   2.6047  ?   ?  0.000000 0.000000 
1 1 1    0   11   31 o   55.972   2.7334   31.609   3.0444   31.609   3.0444  ?   ?    55.972   2.7334  ?   ?  0.000000 0.000000 
1 1 1    0   11   32 o  146.467   2.6028  215.227   7.6192  215.227   7.6192  ?   ?   146.467   2.6028  ?   ?  0.000000 0.000000 
1 1 1    0   11   33 o   95.593   2.2655   91.719   4.3258   91.719   4.3258  ?   ?    95.593   2.2655  ?   ?  0.000000 0.000000 
1 1 1    0   11   34 o   53.741   2.7346   29.220   2.9231   29.220   2.9231  ?   ?    53.741   2.7346  ?   ?  0.000000 0.000000 
1 1 1    0   11   35 o   53.814   3.1236   29.465   3.3382   29.465   3.3382  ?   ?    53.814   3.1236  ?   ?  0.000000 0.000000 
1 1 1    0   11   36 o   26.677   6.9868   8.6722   3.2140   8.6722   3.2140  ?   ?    26.677   6.9868  ?   ?  0.000000 0.000000 
1 1 1    0   11   37 o   25.293   8.6516   8.7645   3.9224   8.7645   3.9224  ?   ?    25.293   8.6516  ?   ?  0.000000 0.000000 
1 1 1    0   11   38 f   13.397   8.0545   2.4204   3.8045   2.4204   3.8045  ?   ?    13.397   8.0545  ?   ?  0.000000 0.000000 
1 1 1    0   11   39 o   17.535   10.401   5.0946   6.2047   5.0946   6.2047  ?   ?    17.535   10.401  ?   ?  0.000000 0.000000 
1 1 1    0   11   40 o   55.677   6.1913   34.467   6.7463   34.467   6.7463  ?   ?    55.677   6.1913  ?   ?  0.000000 0.000000 
1 1 1    0   12    0 o   76.705   2.1212   59.120   3.2361   59.042   4.7352   59.189   4.4327   76.645   3.1000   76.766   2.8962 0.000000 0.000000 
1 1 1    0   12    1 o  153.634   2.4122  236.428   7.4027  234.046   10.368  238.904   10.573  152.845   3.3954  154.423   3.4271 0.000000 0.000000 
1 1 1    0   12    2 o  412.606   7.7181  1707.62   59.707  1699.36   72.776  1724.63  104.424  411.474   8.8525  413.738   12.646 0.000000 0.000000 
1 1 1    0   12    3 o  109.375   1.8394  119.852   4.0176  119.918   5.7479  119.788   5.6177  109.402   2.6303  109.347   2.5719 0.000000 0.000000 
1 1 1    0   12    4 o  326.535   4.9758  1068.69   32.453  1082.91   46.539  1055.22   45.279  328.646   7.0877  324.424   6.9857 0.000000 0.000000 
1 1 1    0   12    5 o  312.624   5.8285  986.279   34.585  963.029   58.511  998.764   42.877  309.593   9.4691  315.654   6.7988 0.000000 0.000000 
1 1 1    0   12    6 o  156.020   3.0007  244.038   8.7900  244.083   15.296  244.015   10.741  155.963   4.9144  156.078   3.4445 0.000000 0.000000 
1 1 1    0   12    7 o  322.525   4.9260  1041.55   31.719  1016.44   43.854  1069.10   45.933  318.455   6.8927  326.595   7.0393 0.000000 0.000000 
1 1 1    0   12    8 o  502.158   7.6469  2521.18   76.509  2412.58  103.653  2651.17  113.403  490.343   10.580  513.974   11.043 0.000000 0.000000 
1 1 1    0   12    9 o   63.625   1.6241   40.897   2.0374   38.776   3.0755   42.556   2.7199   62.119   2.4841   65.132   2.0927 0.000000 0.000000 
1 1 1    0   12   10 o  476.925   8.9384  2262.03   79.118  2223.30   95.269  2348.10  142.024  470.800   10.128  483.050   14.731 0.000000 0.000000 
1 1 1    0   12   11 o  216.830   4.1158  475.979   17.050  487.676   21.369  455.489   28.283  220.629   4.8479  213.030   6.6526 0.000000 0.000000 
1 1 1    0   12   12 o  243.904   3.7643  595.854   18.339  587.119   25.605  605.053   26.279  242.069   5.2944  245.738   5.3526 0.000000 0.000000 
1 1 1    0   12   13 o  230.547   3.5836  532.393   16.503  525.347   23.069  539.778   23.617  228.985   5.0427  232.109   5.0930 0.000000 0.000000 
1 1 1    0   12   14 f  138.740   2.3440  192.810   6.4949  189.852   9.0924  195.891   9.2810  137.653   3.3069  139.827   3.3229 0.000000 0.000000 
1 1 1    0   12   15 o  200.484   3.1755  402.685   12.717  399.009   17.840  406.482   18.134  199.554   4.4750  201.414   4.5067 0.000000 0.000000 
1 1 1    0   12   16 o   74.514   2.2756   54.336   2.9467   52.824   3.3952   58.952   5.9323   72.561   2.3449   76.467   3.9005 0.000000 0.000000 
1 1 1    0   12   17 o  144.302   2.9810  209.760   8.1902  211.833   10.187  205.971   13.774  145.387   3.5078  143.217   4.8208 0.000000 0.000000 
1 1 1    0   12   18 o  141.200   2.8121  199.673   7.9343  199.673   7.9343  ?   ?   141.200   2.8121  ?   ?  0.000000 0.000000 
1 1 1    0   12   19 f  130.285   2.6592  171.041   6.0858  171.889   7.0982  168.690   11.824  130.998   2.7119  129.571   4.5751 0.000000 0.000000 
1 1 1    0   12   20 o  215.728   3.9325  468.259   14.742  469.392   17.081  464.953   29.185  216.446   3.9488  215.010   6.8019 0.000000 0.000000 
1 1 1    0   12   21 o  167.921   3.1890  281.535   9.2398  280.101   10.648  285.903   18.589  167.210   3.1867  168.632   5.5248 0.000000 0.000000 
1 1 1    0   12   22 o  106.638   2.4102  113.315   4.4798  112.422   5.1881  115.934   8.8821  105.918   2.4520  107.357   4.1502 0.000000 0.000000 
1 1 1    0   12   23 o  236.608   4.5448  567.093   20.494  576.700   25.563  549.809   34.288  239.656   5.3391  233.560   7.3563 0.000000 0.000000 
1 1 1    0   12   24 o  104.363   3.0229  109.293   6.2978  109.293   6.2978  ?   ?   104.363   3.0229  ?   ?  0.000000 0.000000 
1 1 1    0   12   25 o   59.764   2.7784   35.982   3.3056   35.982   3.3056  ?   ?    59.764   2.7784  ?   ?  0.000000 0.000000 
1 1 1    0   12   26 o   81.423   2.4378   66.527   3.9619   66.527   3.9619  ?   ?    81.423   2.4378  ?   ?  0.000000 0.000000 
1 1 1    0   12   27 o   47.667   2.8750   22.995   2.7202   22.995   2.7202  ?   ?    47.667   2.8750  ?   ?  0.000000 0.000000 
1 1 1    0   12   28 o  102.264   2.1888  104.807   4.4721  104.807   4.4721  ?   ?   102.264   2.1888  ?   ?  0.000000 0.000000 
1 1 1    0   12   29 o  116.509   2.6699  136.131   6.2141  136.131   6.2141  ?   ?   116.509   2.6699  ?   ?  0.000000 0.000000 
1 1 1    0   12   30 o   46.263   3.7431   21.886   3.4191   21.886   3.4191  ?   ?    46.263   3.7431  ?   ?  0.000000 0.000000 
1 1 1    0   12   31 o  125.453   2.4233  157.808   6.0753  157.808   6.0753  ?   ?   125.453   2.4233  ?   ?  0.000000 0.000000 
1 1 1    0   12   32 o   80.304   2.6092   64.852   4.1809   64.852   4.1809  ?   ?    80.304   2.6092  ?   ?  0.000000 0.000000 
1 1 1    0   12   33 o  111.590   2.3201  124.992   5.1731  124.992   5.1731  ?   ?   111.590   2.3201  ?   ?  0.000000 0.000000 
1 1 1    0   12   34 o   87.576   2.2732   77.088   3.9757   77.088   3.9757  ?   ?    87.576   2.2732  ?   ?  0.000000 0.000000 
1 1 1    0   12   35 o   11.530   7.3521   0.7649   3.6360   0.7649   3.6360  ?   ?    11.530   7.3521  ?   ?  0.000000 0.000000 
1 1 1    0   12   36 o   20.129   8.2558   5.9395   3.2654   5.9395   3.2654  ?   ?    20.129   8.2558  ?   ?  0.000000 0.000000 
1 1 1    0   12   38 o   35.671   6.6971   14.650   4.3010   14.650   4.3010  ?   ?    35.671   6.6971  ?   ?  0.000000 0.000000 
1 1 1    0   12   39 o   19.027   9.3315   6.1585   4.1803   6.1585   4.1803  ?   ?    19.027   9.3315  ?   ?  0.000000 0.000000 
1 1 1    0   12   40 o   19.757   10.672   7.5584   5.7986   7.5584   5.7986  ?   ?    19.757   10.672  ?   ?  0.000000 0.000000 
1 1 1    0   13    0 -   65.702   2.1376   43.184   2.7772   45.594   4.2230   41.348   3.6865   67.299   3.1523   64.105   2.8880 0.000000 0.000000 
1 1 1    0   13    1 o  180.997   3.4612  326.739   11.704  323.587   14.200  333.415   20.667  179.725   3.9547  182.269   5.6816 0.000000 0.000000 
1 1 1    0   13    2 o  164.281   2.5720  270.306   8.4403  267.280   11.830  273.442   12.046  163.344   3.6252  165.217   3.6493 0.000000 0.000000 
1 1 1    0   13    3 o  270.619   4.1376  733.323   22.358  748.828   32.303  719.065   30.976  273.361   5.9147  267.878   5.7877 0.000000 0.000000 
1 1 1    0   13    4 o  225.560   3.4684  509.721   15.630  507.909   22.075  511.543   22.134  225.157   4.9073  225.962   4.9028 0.000000 0.000000 
1 1 1    0   13    5 o  205.844   3.1803  424.376   13.077  418.824   18.299  430.171   18.695  204.467   4.4795  207.219   4.5156 0.000000 0.000000 
1 1 1    0   13    6 o  129.373   2.1096  167.431   5.4424  171.423   7.9758  163.953   7.4450  130.811   3.0523  127.935   2.9131 0.000000 0.000000 
1 1 1    0   13    7 o  150.391   2.9783  226.095   8.3020  228.608   14.842  224.951   10.015  150.924   4.9285  149.857   3.3454 0.000000 0.000000 
1 1 1    0   13    8 o  250.299   3.8440  627.567   19.220  619.882   26.921  635.558   27.450  248.736   5.4172  251.862   5.4551 0.000000 0.000000 
1 1 1    0   13    9 o  220.997   4.1862  488.874   17.347  492.194   30.317  487.258   21.151  221.452   6.8595  220.541   4.8003 0.000000 0.000000 
1 1 1    0   13   10 o   75.597   2.2459   56.702   3.3037   60.896   5.3542   54.124   4.1981   77.798   3.4558   73.396   2.8694 0.000000 0.000000 
1 1 1    0   13   11 o  148.382   2.9914  220.978   8.3885  221.396   10.325  220.167   14.388  148.655   3.4770  148.108   4.8688 0.000000 0.000000 
1 1 1    0   13   12 o  213.319   4.0699  454.832   16.265  460.604   28.514  452.048   19.803  214.220   6.6694  212.419   4.6662 0.000000 0.000000 
1 1 1    0   13   13 o  205.124   3.2305  421.284   13.229  428.608   19.128  414.569   18.317  206.829   4.6292  203.419   4.5071 0.000000 0.000000 
1 1 1    0   13   14 o  289.163   4.4510  838.113   25.714  836.176   36.356  840.053   36.375  288.828   6.3003  289.499   6.2890 0.000000 0.000000 
1 1 1    0   13   15 o   56.539   2.3333   32.262   2.6067   32.688   3.8944   31.916   3.5086   56.852   3.4514   56.225   3.1407 0.000000 0.000000 
1 1 1    0   13   16 o  200.819   3.8857  407.495   14.962  415.350   18.812  393.972   24.683  203.572   4.6257  198.066   6.2447 0.000000 0.000000 
1 1 1    0   13   17 o   29.995   5.3241   9.9560   2.7673   6.7207   3.5037   15.321   4.5120   22.265   8.4253   37.725   6.5114 0.000000 0.000000 
1 1 1    0   13   18 o   53.167   2.7309   30.071   2.6187   32.442   3.2007   25.272   4.5542   56.736   2.8357   49.598   4.6680 0.000000 0.000000 
1 1 1    0   13   19 o  215.937   3.9680  459.668   14.470  452.521   16.468  483.881   30.310  212.528   3.8771  219.346   6.9244 0.000000 0.000000 
1 1 1    0   13   20 o  188.908   3.4927  360.524   11.567  363.113   13.483  353.303   22.515  190.374   3.5439  187.442   6.0196 0.000000 0.000000 
1 1 1    0   13   21 o  209.682   3.8569  438.629   13.883  435.848   15.954  447.303   28.175  208.547   3.8279  210.817   6.6971 0.000000 0.000000 
1 1 1    0   13   22 o   61.877   2.5733   39.905   2.7980   41.395   3.3083   36.162   5.2436   64.164   2.5871   59.590   4.4491 0.000000 0.000000 
1 1 1    0   13   23 o  167.132   3.3843  282.404   10.773  286.689   13.423  274.649   18.058  169.049   3.9750  165.214   5.4784 0.000000 0.000000 
1 1 1    0   13   24 o   90.151   2.4197   81.637   3.8261   81.537   4.4563   81.915   7.4625   90.166   2.4753   90.136   4.1586 0.000000 0.000000 
1 1 1    0   13   25 f  231.758   3.6649  538.437   16.978  538.437   16.978  ?   ?   231.758   3.6649  ?   ?  0.000000 0.000000 
1 1 1    0   13   26 o   92.661   2.4268   86.109   4.4905   86.109   4.4905  ?   ?    92.661   2.4268  ?   ?  0.000000 0.000000 
1 1 1    0   13   27 o  124.171   2.3384  154.473   5.8027  154.473   5.8027  ?   ?   124.171   2.3384  ?   ?  0.000000 0.000000 
1 1 1    0   13   28 o  116.504   2.3000  136.019   5.3546  136.019   5.3546  ?   ?   116.504   2.3000  ?   ?  0.000000 0.000000 
1 1 1    0   13   29 o   74.156   2.3192   55.212   3.4322   55.212   3.4322  ?   ?    74.156   2.3192  ?   ?  0.000000 0.000000 
1 1 1    0   13   30 o   69.752   2.4579   48.903   3.4196   48.903   3.4196  ?   ?    69.752   2.4579  ?   ?  0.000000 0.000000 
1 1 1    0   13   31 o  137.378   2.5040  189.275   6.8747  189.275   6.8747  ?   ?   137.378   2.5040  ?   ?  0.000000 0.000000 
1 1 1    0   13   32 o   71.010   2.1948   50.658   3.1105   50.658   3.1105  ?   ?    71.010   2.1948  ?   ?  0.000000 0.000000 
1 1 1    0   13   33 o   35.571   3.9209   13.204   2.7303   13.204   2.7303  ?   ?    35.571   3.9209  ?   ?  0.000000 0.000000 
1 1 1    0   13   34 o   54.336   2.7569   29.908   2.9796   29.908   2.9796  ?   ?    54.336   2.7569  ?   ?  0.000000 0.000000 
1 1 1    0   13   35 o   43.550   4.8385   20.037   4.1240   20.037   4.1240  ?   ?    43.550   4.8385  ?   ?  0.000000 0.000000 
1 1 1    0   13   36 o   25.599   7.0514   8.1475   3.1176   8.1475   3.1176  ?   ?    25.599   7.0514  ?   ?  0.000000 0.000000 
1 1 1    0   13   37 o   42.062   5.2768   19.129   4.3253   19.129   4.3253  ?   ?    42.062   5.2768  ?   ?  0.000000 0.000000 
1 1 1    0   13   38 o   40.280   5.4153   17.817   4.2395   17.817   4.2395  ?   ?    40.280   5.4153  ?   ?  0.000000 0.000000 
1 1 1    0   13   39 o   14.678   8.5896   3.4388   4.1392   3.4388   4.1392  ?   ?    14.678   8.5896  ?   ?  0.000000 0.000000 
1 1 1    0   14    1 o  314.620   4.8046  990.711   30.169  1020.50   43.896  964.044   41.534  319.092   6.8854  310.147   6.7028 0.000000 0.000000 
1 1 1    0   14    2 o  152.378   2.4198  232.515   7.3647  228.806   10.294  236.405   10.541  151.132   3.4095  153.623   3.4346 0.000000 0.000000 
1 1 1    0   14    3 o  153.082   2.9524  237.844   8.7033  246.678   11.062  223.492   14.100  156.923   3.5287  149.241   4.7344 0.000000 0.000000 
1 1 1    0   14    4 o  189.292   3.6061  359.049   12.830  359.889   22.292  358.633   15.689  189.373   5.8982  189.210   4.1504 0.000000 0.000000 
1 1 1    0   14    5 o   77.678   1.6766   59.991   2.5545   63.252   4.0486   57.834   3.2927   79.403   2.5552   75.953   2.1715 0.000000 0.000000 
1 1 1    0   14    6 o  156.080   2.4901  243.912   7.7576  246.835   11.234  241.248   10.726  156.970   3.5824  155.190   3.4596 0.000000 0.000000 
1 1 1    0   14    7 o  478.582   8.9810  2280.89   79.802  2356.42  142.984  2246.72   96.175  483.893   14.805  473.271   10.171 0.000000 0.000000 
1 1 1    0   14    8 o  428.663   6.5280  1835.96   55.754  1757.26   75.528  1930.20   82.647  418.618   9.0305  438.708   9.4290 0.000000 0.000000 
1 1 1    0   14    9 o  221.511   4.1853  492.488   17.572  493.479   21.691  490.595   29.972  221.934   4.8920  221.088   6.7923 0.000000 0.000000 
1 1 1    0   14   10 o   87.163   1.8413   76.358   3.1787   74.748   4.7748   77.639   4.2598   86.317   2.7721   88.008   2.4242 0.000000 0.000000 
1 1 1    0   14   11 o  563.592   10.546  3190.42  111.570  3179.83  136.198  3212.02  194.524  562.757   12.113  564.427   17.268 0.000000 0.000000 
1 1 1    0   14   12 o  305.564   5.7516  933.849   32.913  945.764   57.743  928.116   40.056  306.825   9.4294  304.303   6.5885 0.000000 0.000000 
1 1 1    0   14   13 o  213.185   3.3608  455.406   14.313  450.461   20.237  460.356   20.246  212.023   4.7778  214.347   4.7279 0.000000 0.000000 
1 1 1    0   14   14 o  185.128   3.6241  342.426   12.546  347.547   22.081  339.984   15.246  186.052   5.9474  184.204   4.1431 0.000000 0.000000 
1 1 1    0   14   15 o  162.334   2.6820  264.089   8.6945  263.534   12.438  264.619   12.159  162.163   3.8397  162.505   3.7455 0.000000 0.000000 
1 1 1    0   14   16 o  306.414   6.7086  944.811   41.025  943.206   58.127  946.403   57.910  306.149   9.5135  306.680   9.4612 0.000000 0.000000 
1 1 1    0   14   17 o  181.977   3.3812  331.862   10.722  331.547   12.430  332.776   21.192  181.943   3.4186  182.012   5.8347 0.000000 0.000000 
1 1 1    0   14   18 o  243.697   4.3685  603.026   18.778  610.902   21.994  581.846   36.066  246.907   4.4571  240.488   7.5146 0.000000 0.000000 
1 1 1    0   14   19 f  159.298   3.1912  257.582   9.7561  265.749   12.327  243.891   15.961  162.811   3.7903  155.785   5.1350 0.000000 0.000000 
1 1 1    0   14   20 o  132.696   2.6908  177.167   6.2741  177.685   7.3154  175.724   12.201  133.177   2.7491  132.215   4.6264 0.000000 0.000000 
1 1 1    0   14   21 o  250.225   4.5137  633.057   19.714  636.874   22.918  622.196   38.655  252.018   4.5502  248.432   7.7968 0.000000 0.000000 
1 1 1    0   14   22 o   71.477   2.3977   48.290   2.9944   45.149   3.4351   58.229   6.1107   67.025   2.5708   75.930   4.0482 0.000000 0.000000 
1 1 1    0   14   23 o  161.540   3.8704  262.399   12.467  253.035   17.317  272.475   17.962  158.540   5.4756  164.539   5.4717 0.000000 0.000000 
1 1 1    0   14   24 o  178.034   3.3462  324.237   10.593  331.472   12.499  305.791   19.958  181.834   3.4396  174.234   5.7409 0.000000 0.000000 
1 1 1    0   14   25 o   81.998   2.2233   67.430   3.6402   67.430   3.6402  ?   ?    81.998   2.2233  ?   ?  0.000000 0.000000 
1 1 1    0   14   26 o  122.586   2.3294  150.551   5.7065  150.551   5.7065  ?   ?   122.586   2.3294  ?   ?  0.000000 0.000000 
1 1 1    0   14   27 o  192.803   3.1363  372.636   12.087  372.636   12.087  ?   ?   192.803   3.1363  ?   ?  0.000000 0.000000 
1 1 1    0   14   28 o   45.570   3.1052   21.090   2.8034   21.090   2.8034  ?   ?    45.570   3.1052  ?   ?  0.000000 0.000000 
1 1 1    0   14   29 o   56.246   2.7407   31.913   3.0675   31.913   3.0675  ?   ?    56.246   2.7407  ?   ?  0.000000 0.000000 
1 1 1    0   14   30 o   95.568   2.2931   91.615   4.3773   91.615   4.3773  ?   ?    95.568   2.2931  ?   ?  0.000000 0.000000 
1 1 1    0   14   31 o   94.612   2.2775   89.838   4.3039   89.838   4.3039  ?   ?    94.612   2.2775  ?   ?  0.000000 0.000000 
1 1 1    0   14   32 o   79.291   2.7619   63.301   4.3683   63.301   4.3683  ?   ?    79.291   2.7619  ?   ?  0.000000 0.000000 
1 1 1    0   14   33 o   39.262   3.7496   15.951   2.8946   15.951   2.8946  ?   ?    39.262   3.7496  ?   ?  0.000000 0.000000 
1 1 1    0   14   34 o   40.903   3.4658   17.242   2.7961   17.242   2.7961  ?   ?    40.903   3.4658  ?   ?  0.000000 0.000000 
1 1 1    0   14   35 o   36.606   4.4221   14.221   3.1589   14.221   3.1589  ?   ?    36.606   4.4221  ?   ?  0.000000 0.000000 
1 1 1    0   14   36 o   9.5021   6.3328  -0.4340   3.1232  -0.4340   3.1232  ?   ?    9.5021   6.3328  ?   ?  0.000000 0.000000 
1 1 1    0   14   37 o   26.402   8.7175   9.5164   4.0752   9.5164   4.0752  ?   ?    26.402   8.7175  ?   ?  0.000000 0.000000 
1 1 1    0   14   38 o   44.846   4.8858   21.577   4.2911   21.577   4.2911  ?   ?    44.846   4.8858  ?   ?  0.000000 0.000000 
1 1 1    0   14   39 o   10.714   7.1705  -0.3368   4.1061  -0.3368   4.1061  ?   ?    10.714   7.1705  ?   ?  0.000000 0.000000 
1 1 1    0   15    0 -   59.450   3.7960   35.778   4.4756   35.778   4.4756  ?   ?    59.450   3.7960  ?   ?  0.000000 0.000000 
1 1 1    0   15    1 o  104.808   1.8845  110.007   3.9433  106.872   5.5004  113.321   5.6561  103.269   2.6671  106.346   2.6630 0.000000 0.000000 
1 1 1    0   15    2 o  182.393   2.8592  333.147   10.416  337.442   14.949  329.094   14.520  183.534   4.0770  181.252   4.0099 0.000000 0.000000 
1 1 1    0   15    3 o  192.654   3.0059  371.686   11.567  365.771   16.162  377.899   16.563  191.082   4.2336  194.226   4.2684 0.000000 0.000000 
1 1 1    0   15    4 o  163.312   2.5989  265.527   8.4464  249.243   11.352  285.724   12.642  157.734   3.6026  168.890   3.7468 0.000000 0.000000 
1 1 1    0   15    5 o  580.804   8.8301  3383.03  102.380  3469.29  148.483  3304.86  141.354  587.836   12.643  573.773   12.331 0.000000 0.000000 
1 1 1    0   15    6 o  427.202   6.5038  1830.03   55.508  1817.03   77.999  1843.37   79.013  425.667   9.1714  428.738   9.2241 0.000000 0.000000 
1 1 1    0   15    7 o  251.417   4.7593  636.198   22.569  627.184   38.777  640.816   27.753  249.938   7.7739  252.895   5.4929 0.000000 0.000000 
1 1 1    0   15    8 o  236.163   3.6493  558.807   17.218  557.841   24.429  559.761   24.271  235.958   5.1821  236.368   5.1395 0.000000 0.000000 
1 1 1    0   15    9 o  498.690   9.3014  2504.03   87.590  2512.84  107.748  2486.87  150.401  500.412   10.777  496.968   15.163 0.000000 0.000000 
1 1 1    0   15   10 o  155.455   2.5405  241.429   7.8621  249.891   11.693  234.447   10.622  157.929   3.7065  152.981   3.4755 0.000000 0.000000 
1 1 1    0   15   11 o  265.576   5.0064  714.580   25.443  733.255   31.968  682.306   42.025  270.494   5.9155  260.658   8.0785 0.000000 0.000000 
1 1 1    0   15   12 o  317.665   4.8717  1011.67   30.918  1013.20   43.874  1010.16   43.577  317.902   6.9078  317.427   6.8713 0.000000 0.000000 
1 1 1    0   15   13 o  176.818   2.8460  313.179   10.048  316.081   14.469  310.477   13.964  177.605   4.0782  176.031   3.9708 0.000000 0.000000 
1 1 1    0   15   14 o  134.549   2.3454  181.361   6.3005  174.382   8.8249  188.616   8.9981  131.902   3.3500  137.196   3.2835 0.000000 0.000000 
1 1 1    0   15   15 o  283.674   4.3903  806.985   24.881  801.549   34.987  812.548   35.390  282.708   6.1944  284.640   6.2233 0.000000 0.000000 
1 1 1    0   15   16 o  335.233   7.3289  1130.99   49.006  1103.71   67.911  1160.62   70.788  331.028   10.279  339.439   10.449 0.000000 0.000000 
1 1 1    0   15   17 o   70.913   2.3501   51.140   3.0634   51.966   3.7025   49.347   5.4546   71.936   2.5807   69.889   3.9283 0.000000 0.000000 
1 1 1    0   15   18 f   45.062   3.2106   20.666   2.7814   19.656   3.5524   22.266   4.4711   43.737   4.1294   46.387   4.9174 0.000000 0.000000 
1 1 1    0   15   20 o  177.848   3.6133  300.194   11.387  281.524   13.150  356.180   22.771  167.543   3.9290  188.154   6.0651 0.000000 0.000000 
1 1 1    0   15   21 o  297.357   5.3340  888.718   27.387  886.978   31.602  893.967   54.891  297.298   5.3186  297.416   9.2477 0.000000 0.000000 
1 1 1    0   15   22 o   14.642   5.4255   3.0229   2.3635   4.5248   2.8271  -0.4637   4.3074   17.726   7.7345   11.557   7.6106 0.000000 0.000000 
1 1 1    0   15   23 o  169.566   4.0153  289.395   13.580  280.788   18.973  298.437   19.446  166.970   5.6960  172.162   5.6610 0.000000 0.000000 
1 1 1    0   15   24 o   99.688   2.4862   99.914   4.3210   99.925   5.0167   99.884   8.5048   99.827   2.5162   99.550   4.2888 0.000000 0.000000 
1 1 1    0   15   25 o   60.223   3.2415   37.829   3.4874   39.049   4.1757   35.017   6.3409   62.166   3.3795   58.280   5.5325 0.000000 0.000000 
1 1 1    0   15   26 f  169.747   3.2838  288.935   11.139  288.935   11.139  ?   ?   169.747   3.2838  ?   ?  0.000000 0.000000 
1 1 1    0   15   27 o   43.987   3.2506   19.699   2.8286   19.699   2.8286  ?   ?    43.987   3.2506  ?   ?  0.000000 0.000000 
1 1 1    0   15   28 o   98.686   2.2377   97.637   4.4116   97.637   4.4116  ?   ?    98.686   2.2377  ?   ?  0.000000 0.000000 
1 1 1    0   15   29 o  168.297   4.0641  284.827   13.662  284.827   13.662  ?   ?   168.297   4.0641  ?   ?  0.000000 0.000000 
1 1 1    0   15   30 o   60.882   3.7153   37.627   4.4890   37.627   4.4890  ?   ?    60.882   3.7153  ?   ?  0.000000 0.000000 
1 1 1    0   15   31 o   92.704   2.6369   86.367   4.8802   86.367   4.8802  ?   ?    92.704   2.6369  ?   ?  0.000000 0.000000 
1 1 1    0   15   32 o   66.252   2.8749   44.320   3.7938   44.320   3.7938  ?   ?    66.252   2.8749  ?   ?  0.000000 0.000000 
1 1 1    0   15   33 o   74.159   2.3351   55.356   3.4557   55.356   3.4557  ?   ?    74.159   2.3351  ?   ?  0.000000 0.000000 
1 1 1    0   15   34 o   25.591   6.9871   8.0491   3.0866   8.0491   3.0866  ?   ?    25.591   6.9871  ?   ?  0.000000 0.000000 
1 1 1    0   15   35 o   27.309   6.6767   8.9264   3.1558   8.9264   3.1558  ?   ?    27.309   6.6767  ?   ?  0.000000 0.000000 
1 1 1    0   15   36 o   53.897   4.3251   30.274   4.6035   30.274   4.6035  ?   ?    53.897   4.3251  ?   ?  0.000000 0.000000 
1 1 1    0   15   37 o   35.857   6.2237   14.504   4.0933   14.504   4.0933  ?   ?    35.857   6.2237  ?   ?  0.000000 0.000000 
1 1 1    0   15   38 o   21.763   8.7011   7.1963   3.6551   7.1963   3.6551  ?   ?    21.763   8.7011  ?   ?  0.000000 0.000000 
1 1 1    0   16    0 o  558.062   12.027  3125.78  133.804  3222.25  195.036  3040.00  183.909  566.163   17.260  549.959   16.754 0.000000 0.000000 
1 1 1    0   16    1 o  154.656   3.5803  238.663   11.002  254.889   16.498  225.666   14.765  159.364   5.1883  149.948   4.9352 0.000000 0.000000 
1 1 1    0   16    2 f  263.418   4.0475  695.251   21.301  693.675   30.075  696.837   30.174  263.118   5.7211  263.717   5.7269 0.000000 0.000000 
1 1 1    0   16    3 o  367.545   6.8651  1359.31   47.665  1345.43   81.723  1366.47   58.680  365.892   11.191  369.199   7.9551 0.000000 0.000000 
1 1 1    0   16    4 o  322.460   4.9281  1042.08   31.746  1048.77   45.247  1035.60   44.553  323.477   7.0012  321.443   6.9374 0.000000 0.000000 
1 1 1    0   16    5 o  418.647   6.3781  1756.11   53.308  1797.34   77.212  1718.56   73.690  423.329   9.1291  413.964   8.9097 0.000000 0.000000 
1 1 1    0   16    6 f  446.238   6.7954  1997.43   60.585  1994.72   85.638  2000.14   85.722  445.934   9.6121  446.542   9.6083 0.000000 0.000000 
1 1 1    0   16    7 o  214.579   4.7455  461.692   20.311  446.536   28.187  478.061   29.294  210.911   6.6972  218.247   6.7252 0.000000 0.000000 
1 1 1    0   16    8 o  320.520   6.0339  1020.92   35.993  1003.83   43.446  1058.31   64.266  316.472   6.8713  324.569   9.9206 0.000000 0.000000 
1 1 1    0   16    9 o  478.846   7.2919  2300.28   69.746  2269.57   97.397  2332.60   99.923  475.573   10.251  482.120   10.374 0.000000 0.000000 
1 1 1    0   16   10 o  405.060   6.1848  1645.15   50.038  1619.99   69.732  1671.85   71.842  401.874   8.6849  408.247   8.8080 0.000000 0.000000 
1 1 1    0   16   11 o  262.917   5.7682  694.074   30.256  682.945   42.096  705.966   43.515  260.742   8.0894  265.093   8.2250 0.000000 0.000000 
1 1 1    0   16   12 o   65.421   2.2197   43.080   2.7997   43.212   4.5640   43.000   3.5450   65.444   3.5082   65.398   2.7205 0.000000 0.000000 
1 1 1    0   16   13 o  243.698   3.7882  595.230   18.443  587.854   25.900  602.817   26.268  242.165   5.3533  245.231   5.3614 0.000000 0.000000 
1 1 1    0   16   14 o  193.953   3.0926  377.038   11.983  374.357   16.972  379.703   16.920  193.262   4.3959  194.644   4.3512 0.000000 0.000000 
1 1 1    0   16   15 o  162.295   2.6877  264.014   8.7120  261.951   12.397  266.028   12.245  161.663   3.8391  162.926   3.7624 0.000000 0.000000 
1 1 1    0   16   16 o  221.899   4.9624  493.413   21.895  514.831   32.638  475.887   29.524  226.237   7.2295  217.561   6.7998 0.000000 0.000000 
1 1 1    0   16   17 o  131.469   2.6419  171.738   6.1148  169.901   7.1127  176.939   11.971  130.231   2.7335  132.706   4.5217 0.000000 0.000000 
1 1 1    0   16   18 o  166.365   3.1515  272.745   8.9851  268.123   10.291  287.566   18.429  163.596   3.1479  169.135   5.4606 0.000000 0.000000 
1 1 1    0   16   19 o  114.724   2.5987  131.889   5.9558  131.889   5.9558  ?   ?   114.724   2.5987  ?   ?  0.000000 0.000000 
1 1 1    0   16   20 o   67.237   2.4658   43.747   2.9365   41.660   3.4086   49.750   5.7827   64.361   2.6579   70.114   4.1541 0.000000 0.000000 
1 1 1    0   16   21 o   34.914   4.0498   11.944   2.4561   10.352   2.9083   15.903   4.5862   31.285   4.9411   38.542   6.4178 0.000000 0.000000 
1 1 1    0   16   22 f   96.445   2.4063   89.991   4.0505   86.506   4.6624  100.715   8.1787   92.875   2.5141  100.015   4.1037 0.000000 0.000000 
1 1 1    0   16   23 o  231.407   5.2204  540.474   24.092  549.362   34.793  532.288   33.393  233.210   7.4765  229.604   7.2880 0.000000 0.000000 
1 1 1    0   16   24 o   94.028   2.6951   88.141   4.8786   85.711   6.1133   92.402   8.0956   92.331   3.3199   95.725   4.2465 0.000000 0.000000 
1 1 1    0   16   25 f  172.112   4.0769  298.026   13.979  309.500   20.444  287.950   19.158  175.207   5.8484  169.016   5.6817 0.000000 0.000000 
1 1 1    0   16   26 o   75.011   2.7203   56.559   4.0694   56.559   4.0694  ?   ?    75.011   2.7203  ?   ?  0.000000 0.000000 
1 1 1    0   16   27 o   16.635   8.7362   4.1043   3.8003   4.1043   3.8003  ?   ?    16.635   8.7362  ?   ?  0.000000 0.000000 
1 1 1    0   16   28 o   80.826   2.3889   65.583   3.8542   65.583   3.8542  ?   ?    80.826   2.3889  ?   ?  0.000000 0.000000 
1 1 1    0   16   29 o   47.570   3.8808   23.165   3.6444   23.165   3.6444  ?   ?    47.570   3.8808  ?   ?  0.000000 0.000000 
1 1 1    0   16   30 o   82.645   2.6488   68.686   4.3683   68.686   4.3683  ?   ?    82.645   2.6488  ?   ?  0.000000 0.000000 
1 1 1    0   16   31 o   74.123   2.7934   55.353   4.1283   55.353   4.1283  ?   ?    74.123   2.7934  ?   ?  0.000000 0.000000 
1 1 1    0   16   32 o   54.059   3.2822   29.716   3.5216   29.716   3.5216  ?   ?    54.059   3.2822  ?   ?  0.000000 0.000000 
1 1 1    0   16   33 o   32.146   4.3209   11.025   2.6997   11.025   2.6997  ?   ?    32.146   4.3209  ?   ?  0.000000 0.000000 
1 1 1    0   16   34 o   54.037   3.2134   29.794   3.4474   29.794   3.4474  ?   ?    54.037   3.2134  ?   ?  0.000000 0.000000 
1 1 1    0   16   35 o   44.214   3.8786   20.336   3.3795   20.336   3.3795  ?   ?    44.214   3.8786  ?   ?  0.000000 0.000000 
1 1 1    0   16   36 o   52.067   4.1706   28.262   4.2885   28.262   4.2885  ?   ?    52.067   4.1706  ?   ?  0.000000 0.000000 
1 1 1    0   16   37 o   10.763   7.1781  -0.3200   4.0294  -0.3200   4.0294  ?   ?    10.763   7.1781  ?   ?  0.000000 0.000000 
1 1 1    0   16   38 f   17.164   10.096   5.0978   5.7641   5.0978   5.7641  ?   ?    17.164   10.096  ?   ?  0.000000 0.000000 
1 1 1    0   17    0 -   91.848   2.8433   84.089   5.1698   72.643   6.9765   98.029   7.6991   84.924   4.1283   98.771   3.9108 0.000000 0.000000 
1 1 1    0   17    1 o  338.985   6.3769  1147.23   40.349  1170.21   71.364  1136.43   48.918  341.259   10.478  336.710   7.2717 0.000000 0.000000 
1 1 1    0   17    2 o  250.990   4.7736  629.893   22.393  637.415   39.429  626.312   27.207  251.964   7.8411  250.016   5.4467 0.000000 0.000000 
1 1 1    0   17    3 o  391.673   7.3470  1531.84   53.710  1564.12   95.024  1516.69   65.108  394.418   12.071  388.929   8.3789 0.000000 0.000000 
1 1 1    0   17    4 o  148.001   2.4801  219.422   7.3304  212.889   10.299  226.129   10.436  145.762   3.5374  150.239   3.4772 0.000000 0.000000 
1 1 1    0   17    5 o  918.281   14.018  8499.34  257.073  8664.57  370.367  8345.74  357.109  926.830   20.001  909.732   19.648 0.000000 0.000000 
1 1 1    0   17    6 o  669.255   12.459  4556.24  159.241  4367.52  264.417  4663.63  199.470  657.449   20.151  681.060   14.659 0.000000 0.000000 
1 1 1    0   17    7 o   99.738   2.9745   99.774   5.7199  101.099   9.3745   98.989   7.2195  100.197   4.7002   99.279   3.6467 0.000000 0.000000 
1 1 1    0   17    8 o  339.548   6.4015  1142.35   40.264  1117.87   48.357  1197.71   72.707  333.918   7.2484  345.178   10.554 0.000000 0.000000 
1 1 1    0   17    9 o   57.330   2.4759   32.778   2.6029   34.455   4.7283   32.048   3.1178   58.258   4.0990   56.402   2.7783 0.000000 0.000000 
1 1 1    0   17   10 o  325.310   4.9858  1061.18   32.404  1060.21   45.895  1062.15   45.759  325.159   7.0647  325.460   7.0372 0.000000 0.000000 
1 1 1    0   17   11 o  121.842   3.1665  149.090   7.6914  151.488   11.031  146.820   10.730  122.796   4.5047  120.888   4.4512 0.000000 0.000000 
1 1 1    0   17   12 o  194.297   3.0939  378.327   12.008  372.647   16.934  384.073   17.031  192.826   4.3961  195.768   4.3547 0.000000 0.000000 
1 1 1    0   17   13 o  269.994   4.1819  729.784   22.525  752.597   32.931  709.727   30.878  273.945   6.0169  266.043   5.8094 0.000000 0.000000 
1 1 1    0   17   14 o  426.245   6.5189  1825.23   55.500  1797.11   77.386  1855.02   79.639  422.875   9.1596  429.616   9.2782 0.000000 0.000000 
1 1 1    0   17   15 o  131.318   2.3209  172.417   6.0595  177.425   9.0651  168.372   8.1470  133.028   3.4122  129.609   3.1471 0.000000 0.000000 
1 1 1    0   17   16 o  186.948   3.7326  352.284   13.061  346.972   22.765  354.891   15.946  185.757   6.1423  188.140   4.2426 0.000000 0.000000 
1 1 1    0   17   17 o  199.979   3.9244  395.595   14.589  385.366   17.559  418.400   26.218  196.014   4.4841  203.944   6.4419 0.000000 0.000000 
1 1 1    0   17   18 o  161.636   3.2492  262.922   9.9632  264.266   12.324  260.389   16.927  162.338   3.8005  160.934   5.2713 0.000000 0.000000 
1 1 1    0   17   19 o   86.873   2.4936   75.697   4.3247   75.697   4.3247  ?   ?    86.873   2.4936  ?   ?  0.000000 0.000000 
1 1 1    0   17   20 o   82.784   2.3190   69.491   3.4906   70.335   4.1743   67.527   6.3652   83.730   2.4976   81.838   3.9080 0.000000 0.000000 
1 1 1    0   17   21 o   52.950   2.8809   28.327   2.7392   27.977   3.2503   29.185   5.0888   52.592   3.1127   53.307   4.8486 0.000000 0.000000 
1 1 1    0   17   22 o   96.891   2.5966   92.320   4.7519   88.122   5.7913  100.971   8.3130   93.664   3.0989  100.118   4.1672 0.000000 0.000000 
1 1 1    0   17   23 o  193.345   3.5969  381.329   12.353  388.067   14.548  363.918   23.385  196.708   3.7008  189.981   6.1689 0.000000 0.000000 
1 1 1    0   17   24 o   73.786   2.6381   53.612   3.4988   51.891   4.1126   58.121   6.6568   71.822   2.8731   75.749   4.4254 0.000000 0.000000 
1 1 1    0   17   25 o   34.255   5.7661   14.996   3.2286   17.888   4.0804   10.155   5.2800   41.306   5.0648   27.204   10.360 0.000000 0.000000 
1 1 1    0   17   26 o   54.128   3.4762   29.721   3.7314   29.721   3.7314  ?   ?    54.128   3.4762  ?   ?  0.000000 0.000000 
1 1 1    0   17   27 o   54.007   2.9901   29.490   3.2089   29.490   3.2089  ?   ?    54.007   2.9901  ?   ?  0.000000 0.000000 
1 1 1    0   17   28 o   10.880   6.9521   0.4689   3.2662   0.4689   3.2662  ?   ?    10.880   6.9521  ?   ?  0.000000 0.000000 
1 1 1    0   17   29 o   86.997   2.7524   76.087   4.7784   76.087   4.7784  ?   ?    86.997   2.7524  ?   ?  0.000000 0.000000 
1 1 1    0   17   30 o  175.255   4.2195  309.684   14.771  309.684   14.771  ?   ?   175.255   4.2195  ?   ?  0.000000 0.000000 
1 1 1    0   17   31 o   52.256   3.0349   27.706   3.1495   27.706   3.1495  ?   ?    52.256   3.0349  ?   ?  0.000000 0.000000 
1 1 1    0   17   32 o   63.037   2.6516   40.130   3.3302   40.130   3.3302  ?   ?    63.037   2.6516  ?   ?  0.000000 0.000000 
1 1 1    0   17   33 o   26.100   5.9930   7.9504   2.7201   7.9504   2.7201  ?   ?    26.100   5.9930  ?   ?  0.000000 0.000000 
1 1 1    0   17   34 o   37.920   4.4163   15.229   3.2723   15.229   3.2723  ?   ?    37.920   4.4163  ?   ?  0.000000 0.000000 
1 1 1    0   17   35 o   12.085   7.3662   1.7163   3.2810   1.7163   3.2810  ?   ?    12.085   7.3662  ?   ?  0.000000 0.000000 
1 1 1    0   17   36 f   21.087   10.532   7.6927   5.3638   7.6927   5.3638  ?   ?    21.087   10.532  ?   ?  0.000000 0.000000 
1 1 1    0   17   37 o   31.120   7.5869   11.998   4.0872   11.998   4.0872  ?   ?    31.120   7.5869  ?   ?  0.000000 0.000000 
1 1 1    0   17   38 o   17.642   10.332   5.7584   5.9969   5.7584   5.9969  ?   ?    17.642   10.332  ?   ?  0.000000 0.000000 
1 1 1    0   18    0 o  303.201   6.5995  922.241   39.924  906.117   55.627  939.369   57.334  300.468   9.2761  305.934   9.3898 0.000000 0.000000 
1 1 1    0   18    1 o  539.220   8.2035  2918.30   88.363  2884.52  123.551  2953.67  126.426  536.034   11.536  542.406   11.666 0.000000 0.000000 
1 1 1    0   18    2 o  427.898   9.2246   0.0000   0.0000  ?   ?   1836.49   78.862  ?   ?   427.898   9.2246 0.000000 0.000000 
1 1 1    0   18    3 o  127.820   2.9012  161.108   6.6756  170.480   12.681  157.514   7.8517  130.264   4.8822  125.375   3.1356 0.000000 0.000000 
1 1 1    0   18    4 o  409.613   7.6830  1682.67   59.023  1693.29  103.081  1677.49   71.993  410.261   12.589  408.965   8.8110 0.000000 0.000000 
1 1 1    0   18    5 o  102.485   2.7718  109.896   5.1270   94.896   9.1571  116.745   6.1878   97.045   4.7421  107.924   2.8712 0.000000 0.000000 
1 1 1    0   18    6 o  272.563   5.2417  722.180   25.722  799.327   49.411  693.504   30.125  282.067   8.7775  263.059   5.7320 0.000000 0.000000 
1 1 1    0   18    7 o  153.090   3.2260  233.706   8.9836  238.519   16.632  231.723   10.675  154.101   5.4112  152.080   3.5137 0.000000 0.000000 
1 1 1    0   18    8 f  358.347   5.4849  1287.55   39.255  1304.75   56.409  1271.39   54.663  360.661   7.8285  356.034   7.6846 0.000000 0.000000 
1 1 1    0   18    9 o  251.865   3.9138  635.881   19.693  632.375   27.933  639.345   27.768  251.171   5.5666  252.560   5.5031 0.000000 0.000000 
1 1 1    0   18   10 o  177.992   3.5382  314.179   11.593  327.212   21.134  308.569   13.865  180.502   5.8679  175.482   3.9551 0.000000 0.000000 
1 1 1    0   18   11 o  238.973   4.5776  574.373   20.692  576.834   25.505  569.632   35.394  239.870   5.3222  238.076   7.4494 0.000000 0.000000 
1 1 1    0   18   12 o  265.230   4.1074  705.355   21.764  697.922   30.611  712.953   30.949  263.815   5.8079  266.645   5.8096 0.000000 0.000000 
1 1 1    0   18   13 o  147.473   2.5166  217.664   7.3909  222.036   10.929  213.979   10.033  148.827   3.6766  146.120   3.4374 0.000000 0.000000 
1 1 1    0   18   14 o  272.021   4.2164  742.427   22.913  734.956   32.228  750.063   32.583  270.636   5.9606  273.406   5.9651 0.000000 0.000000 
1 1 1    0   18   15 o  123.311   2.6953  151.592   6.4012  148.764   8.0244  156.540   10.615  121.794   3.2996  124.828   4.2628 0.000000 0.000000 
1 1 1    0   18   16 o  158.981   3.3098  252.675   9.6705  256.680   17.566  250.934   11.584  159.755   5.5122  158.206   3.6654 0.000000 0.000000 
1 1 1    0   18   17 o  111.969   2.6423  122.869   5.6115  116.577   6.8568  135.630   9.7646  107.787   3.1868  116.151   4.2155 0.000000 0.000000 
1 1 1    0   18   18 o  300.724   5.4287  893.308   27.558  878.427   31.354  943.846   57.782  295.873   5.3024  305.575   9.4746 0.000000 0.000000 
1 1 1    0   18   19 o   95.794   2.5072   92.007   4.7963   92.007   4.7963  ?   ?    95.794   2.5072  ?   ?  0.000000 0.000000 
1 1 1    0   18   20 f   44.169   3.1653   19.415   2.6035   17.989   3.1637   22.407   4.5824   41.862   3.8393   46.476   5.0336 0.000000 0.000000 
1 1 1    0   18   21 o  157.605   3.1019  241.443   8.2450  234.743   9.3530  264.801   17.464  153.035   3.0586  162.175   5.3973 0.000000 0.000000 
1 1 1    0   18   22 o   14.863   6.2069   1.3225   3.6774  -5.0716   6.0001   5.1694   4.6540   11.077   7.7430   18.649   9.7031 0.000000 0.000000 
1 1 1    0   18   23 o  134.212   2.7957  182.215   6.7134  183.787   7.9244  178.218   12.636  135.392   2.9295  133.033   4.7624 0.000000 0.000000 
1 1 1    0   18   24 o   76.577   2.7883   58.478   4.0652   56.678   5.0312   61.862   6.8998   74.995   3.3690   78.160   4.4439 0.000000 0.000000 
1 1 1    0   18   25 o   78.236   2.6861   63.011   3.7391   64.612   4.4306   59.048   6.9701   80.184   2.7700   76.288   4.6031 0.000000 0.000000 
1 1 1    0   18   26 o  141.213   3.0015  200.028   8.4684  200.028   8.4684  ?   ?   141.213   3.0015  ?   ?  0.000000 0.000000 
1 1 1    0   18   27 o   25.879   6.4666   7.8769   2.8922   7.8769   2.8922  ?   ?    25.879   6.4666  ?   ?  0.000000 0.000000 
1 1 1    0   18   28 f  113.329   2.7667  128.931   6.2627  128.931   6.2627  ?   ?   113.329   2.7667  ?   ?  0.000000 0.000000 
1 1 1    0   18   29 o   82.631   2.3958   68.594   3.9520   68.594   3.9520  ?   ?    82.631   2.3958  ?   ?  0.000000 0.000000 
1 1 1    0   18   30 o   81.850   3.1180   67.569   5.0881   67.569   5.0881  ?   ?    81.850   3.1180  ?   ?  0.000000 0.000000 
1 1 1    0   18   31 o   69.193   2.5042   48.233   3.4555   48.233   3.4555  ?   ?    69.193   2.5042  ?   ?  0.000000 0.000000 
1 1 1    0   18   32 o   71.899   2.4899   52.129   3.5710   52.129   3.5710  ?   ?    71.899   2.4899  ?   ?  0.000000 0.000000 
1 1 1    0   18   33 o   17.948   8.8760   5.1089   3.7946   5.1089   3.7946  ?   ?    17.948   8.8760  ?   ?  0.000000 0.000000 
1 1 1    0   18   34 o   9.4366   6.5020  -1.9276   3.8350  -1.9276   3.8350  ?   ?    9.4366   6.5020  ?   ?  0.000000 0.000000 
1 1 1    0   18   35 o   30.140   7.8539   11.307   4.0826   11.307   4.0826  ?   ?    30.140   7.8539  ?   ?  0.000000 0.000000 
1 1 1    0   18   36 o   21.666   10.625   8.1276   5.4194   8.1276   5.4194  ?   ?    21.666   10.625  ?   ?  0.000000 0.000000 
1 1 1    0   18   37 o   24.912   9.1105   9.1111   4.1725   9.1111   4.1725  ?   ?    24.912   9.1105  ?   ?  0.000000 0.000000 
1 1 1    0   19    0 -  250.953   5.5324  627.846   27.579  590.862   36.903  674.632   41.507  242.637   7.6212  259.269   8.0216 0.000000 0.000000 
1 1 1    0   19    1 o  279.595   4.3141  783.520   24.099  781.139   34.014  785.920   34.148  279.169   6.0985  280.022   6.1038 0.000000 0.000000 
1 1 1    0   19    2 o  304.905   5.7276  939.071   33.212  913.151   55.889  953.221   41.294  301.449   9.2895  308.361   6.7027 0.000000 0.000000 
1 1 1    0   19    3 o  461.787   8.6575  2141.68   75.026  2153.71  130.834  2135.79   91.580  462.302   14.180  461.271   9.9371 0.000000 0.000000 
1 1 1    0   19    4 o  302.162   5.7395  908.751   32.170  937.451   57.718  895.818   38.746  305.392   9.4698  298.931   6.4875 0.000000 0.000000 
1 1 1    0   19    5 o   87.519   2.9814   78.884   4.3982   73.922   8.9013   80.487   5.0589   85.467   5.2484   89.571   2.8302 0.000000 0.000000 
1 1 1    0   19    6 o  204.315   4.0053  420.929   15.343  412.517   26.627  425.111   18.773  202.660   6.5847  205.970   4.5621 0.000000 0.000000 
1 1 1    0   19    7 o  265.040   5.8268  705.981   30.820  700.211   43.643  711.721   43.528  263.950   8.2853  266.131   8.1951 0.000000 0.000000 
1 1 1    0   19    8 o   32.322   4.8532   10.305   2.5422   15.690   4.9500   8.3757   2.9628   37.670   7.3611   26.973   6.3267 0.000000 0.000000 
1 1 1    0   19    9 o  150.817   3.2144  228.392   8.8109  227.904   16.242  228.595   10.488  150.594   5.4080  151.040   3.4761 0.000000 0.000000 
1 1 1    0   19   10 o  122.302   2.8358  154.549   6.3861  138.380   11.159  162.425   7.7875  117.293   4.7739  127.312   3.0624 0.000000 0.000000 
1 1 1    0   19   11 f  315.096   5.9815  988.826   35.077  973.110   42.355  1023.14   62.584  311.423   6.8075  318.769   9.8371 0.000000 0.000000 
1 1 1    0   19   12 o  245.904   3.8341  605.631   18.809  621.669   27.474  591.481   25.805  248.954   5.5239  242.853   5.3186 0.000000 0.000000 
1 1 1    0   19   13 o  139.417   2.4100  194.964   6.6993  192.809   9.7355  196.902   9.2329  138.673   3.5152  140.162   3.2977 0.000000 0.000000 
1 1 1    0   19   14 o  234.454   3.6726  551.203   17.192  558.600   24.810  544.370   23.846  235.958   5.2630  232.949   5.1238 0.000000 0.000000 
1 1 1    0   19   15 o  128.300   2.3246  164.464   5.9174  170.103   8.9566  160.096   7.8828  130.231   3.4441  126.369   3.1232 0.000000 0.000000 
1 1 1    0   19   16 o  201.723   3.2238  408.067   12.989  398.553   18.178  417.994   18.567  199.316   4.5653  204.129   4.5530 0.000000 0.000000 
1 1 1    0   19   17 o   49.003   3.7169   25.211   3.4825   21.780   5.5505   27.439   4.4724   46.215   6.0080   51.792   4.3779 0.000000 0.000000 
1 1 1    0   19   18 o  144.122   2.7932  209.772   7.1895  211.399   8.4726  205.587   13.589  145.250   2.9192  142.994   4.7630 0.000000 0.000000 
1 1 1    0   19   19 o  129.020   3.3440  166.992   8.6160  166.992   8.6160  ?   ?   129.020   3.3440  ?   ?  0.000000 0.000000 
1 1 1    0   19   20 o   98.428   2.3938   94.414   4.1663   91.187   4.8349  103.721   8.2107   95.354   2.5392  101.502   4.0587 0.000000 0.000000 
1 1 1    0   19   21 o   14.455   5.8087   0.9529   2.6387  -1.3370   3.1928   5.8869   4.6866   9.0760   6.1514   19.834   9.8551 0.000000 0.000000 
1 1 1    0   19   22 o  121.281   2.6276  148.824   5.7201  150.186   6.7673  145.414   10.705  122.391   2.7678  120.172   4.4673 0.000000 0.000000 
1 1 1    0   19   23 o   42.141   4.1101   18.702   3.0344   18.691   3.6751   18.723   5.3785   42.502   4.4084   41.780   6.9383 0.000000 0.000000 
1 1 1    0   19   24 o   77.041   3.2637   60.107   4.9860   62.386   7.2579   58.070   6.8614   78.425   4.6615   75.656   4.5691 0.000000 0.000000 
1 1 1    0   19   25 o  106.221   2.6702  114.962   5.0813  116.840   6.0197  110.307   9.4768  107.908   2.7935  104.535   4.5514 0.000000 0.000000 
1 1 1    0   19   26 o   91.487   2.8092   84.084   5.1294   84.084   5.1294  ?   ?    91.487   2.8092  ?   ?  0.000000 0.000000 
1 1 1    0   19   27 o   75.086   2.4815   56.653   3.7175   56.653   3.7175  ?   ?    75.086   2.4815  ?   ?  0.000000 0.000000 
1 1 1    0   19   28 o   80.158   2.7896   64.660   4.4602   64.660   4.4602  ?   ?    80.158   2.7896  ?   ?  0.000000 0.000000 
1 1 1    0   19   29 o   46.794   3.2307   22.294   2.9943   22.294   2.9943  ?   ?    46.794   3.2307  ?   ?  0.000000 0.000000 
1 1 1    0   19   30 f   15.129   7.7275   3.4845   2.9200   3.4845   2.9200  ?   ?    15.129   7.7275  ?   ?  0.000000 0.000000 
1 1 1    0   19   31 o   60.643   2.5966   37.150   3.1369   37.150   3.1369  ?   ?    60.643   2.5966  ?   ?  0.000000 0.000000 
1 1 1    0   19   32 o   45.127   3.3423   20.889   2.9836   20.889   2.9836  ?   ?    45.127   3.3423  ?   ?  0.000000 0.000000 
1 1 1    0   19   33 o   25.557   6.9278   8.0539   3.0551   8.0539   3.0551  ?   ?    25.557   6.9278  ?   ?  0.000000 0.000000 
1 1 1    0   19   34 o   10.649   6.8339   0.6279   3.1878   0.6279   3.1878  ?   ?    10.649   6.8339  ?   ?  0.000000 0.000000 
1 1 1    0   19   35 o   13.233   8.0227   2.3130   3.8459   2.3130   3.8459  ?   ?    13.233   8.0227  ?   ?  0.000000 0.000000 
1 1 1    0   19   36 o   30.303   10.204   13.205   5.5122   13.205   5.5122  ?   ?    30.303   10.204  ?   ?  0.000000 0.000000 
1 1 1    0   19   37 o   28.836   8.5812   11.258   4.3008   11.258   4.3008  ?   ?    28.836   8.5812  ?   ?  0.000000 0.000000 
1 1 1    0   20    0 f  147.401   3.6191  213.243   10.428  242.100   16.875  195.419   13.262  155.276   5.4487  139.526   4.7648 0.000000 0.000000 
1 1 1    0   20    1 o  168.811   3.3661  287.822   10.843  278.997   18.090  292.771   13.547  166.695   5.4389  170.928   3.9674 0.000000 0.000000 
1 1 1    0   20    2 o  169.958   2.8103  289.468   9.5404  284.877   13.470  294.091   13.515  168.601   3.9995  171.315   3.9491 0.000000 0.000000 
1 1 1    0   20    3 o  252.350   3.9238  637.977   19.775  625.384   27.531  651.401   28.424  249.778   5.5170  254.921   5.5810 0.000000 0.000000 
1 1 1    0   20    4 o  304.512   5.7941  923.740   32.724  951.519   58.703  911.216   39.417  307.578   9.5631  301.446   6.5449 0.000000 0.000000 
1 1 1    0   20    5 o   39.301   6.1119   15.677   3.2169   20.284   7.9677   14.780   3.5162   41.071   11.237   37.531   4.8115 0.000000 0.000000 
1 1 1    0   20    6 f  231.376   4.4900  534.662   19.263  544.502   34.473  530.195   23.228  232.763   7.4218  229.988   5.0552 0.000000 0.000000 
1 1 1    0   20    7 f  331.613   7.2385  1106.70   47.883  1121.62   68.998  1092.84   66.504  333.747   10.359  329.479   10.113 0.000000 0.000000 
1 1 1    0   20    8 o  284.988   4.4050  812.883   25.046  783.680   34.339  846.083   36.613  279.533   6.1487  290.443   6.3095 0.000000 0.000000 
1 1 1    0   20    9 o  142.372   2.4806  203.173   7.0158  203.136   10.478  203.204   9.4461  142.343   3.6859  142.401   3.3207 0.000000 0.000000 
1 1 1    0   20   10 o   94.376   2.1371   89.678   3.9320   87.969   6.2345   90.807   5.0667   93.588   3.3401   95.164   2.6667 0.000000 0.000000 
1 1 1    0   20   11 o  370.843   6.9842  1389.16   48.969  1396.59   60.356  1374.84   83.769  372.758   8.1044  368.928   11.377 0.000000 0.000000 
1 1 1    0   20   12 o  173.729   2.8358  302.480   9.8278  304.672   14.306  300.522   13.524  174.314   4.1086  173.143   3.9099 0.000000 0.000000 
1 1 1    0   20   13 o  307.516   4.7465  949.131   29.137  969.429   42.246  930.714   40.239  310.634   6.8072  304.398   6.6166 0.000000 0.000000 
1 1 1    0   20   14 o  132.523   2.8025  176.355   7.2060  176.549   9.1766  176.044   11.638  132.678   3.4635  132.367   4.4069 0.000000 0.000000 
1 1 1    0   20   15 f   22.232   4.5904   7.3659   2.3752   0.7692   4.0891   10.725   2.9179   12.411   7.8577   32.054   4.7481 0.000000 0.000000 
1 1 1    0   20   16 o  123.220   2.8875  149.779   6.2970  158.587   12.290  146.644   7.3324  125.508   4.9126  120.933   3.0359 0.000000 0.000000 
1 1 1    0   20   17 o   36.999   5.3901   16.636   3.2122   11.549   5.1112   19.958   4.1296   30.144   9.6478   43.853   4.8095 0.000000 0.000000 
1 1 1    0   20   18 o   81.785   2.2727   68.060   3.4837   69.680   4.2858   64.905   5.9809   83.326   2.5771   80.244   3.7441 0.000000 0.000000 
1 1 1    0   20   19 o   73.595   2.7322   54.434   4.0094   54.434   4.0094  ?   ?    73.595   2.7322  ?   ?  0.000000 0.000000 
1 1 1    0   20   20 f   58.344   2.7605   33.208   2.9758   31.030   3.5585   38.272   5.4265   55.386   3.2355   61.302   4.4736 0.000000 0.000000 
1 1 1    0   20   21 o  169.248   3.4954  283.233   11.014  274.881   13.266  301.762   19.759  165.462   4.0141  173.034   5.7234 0.000000 0.000000 
1 1 1    0   20   22 o  164.275   3.1919  271.570   9.2213  271.911   10.752  270.620   17.931  164.673   3.2676  163.876   5.4842 0.000000 0.000000 
1 1 1    0   20   23 o   74.151   3.0028   55.338   4.4374   55.338   4.4374  ?   ?    74.151   3.0028  ?   ?  0.000000 0.000000 
1 1 1    0   20   24 o  122.541   2.9672  148.691   6.8250  144.091   8.2864  158.395   12.035  119.760   3.4660  125.322   4.8170 0.000000 0.000000 
1 1 1    0   20   25 o  108.063   2.6592  118.364   5.1279  119.389   6.0472  115.743   9.6751  109.067   2.7762  107.058   4.5362 0.000000 0.000000 
1 1 1    0   20   26 o   55.201   3.6309   30.962   3.9732   30.962   3.9732  ?   ?    55.201   3.6309  ?   ?  0.000000 0.000000 
1 1 1    0   20   27 f   60.805   2.7565   37.286   3.3374   37.286   3.3374  ?   ?    60.805   2.7565  ?   ?  0.000000 0.000000 
1 1 1    0   20   28 o  110.641   2.3826  122.838   5.2669  122.838   5.2669  ?   ?   110.641   2.3826  ?   ?  0.000000 0.000000 
1 1 1    0   20   29 f   67.975   2.5642   46.550   3.4753   46.550   3.4753  ?   ?    67.975   2.5642  ?   ?  0.000000 0.000000 
1 1 1    0   20   30 o   82.224   2.4006   68.019   3.9404   68.019   3.9404  ?   ?    82.224   2.4006  ?   ?  0.000000 0.000000 
1 1 1    0   20   31 o   32.760   4.3072   11.431   2.7449   11.431   2.7449  ?   ?    32.760   4.3072  ?   ?  0.000000 0.000000 
1 1 1    0   20   32 o   22.153   7.2329   6.4452   2.8280   6.4452   2.8280  ?   ?    22.153   7.2329  ?   ?  0.000000 0.000000 
1 1 1    0   20   33 o   19.196   9.3714   5.9797   4.2084   5.9797   4.2084  ?   ?    19.196   9.3714  ?   ?  0.000000 0.000000 
1 1 1    0   20   34 o   15.693   8.2087   3.9954   3.3449   3.9954   3.3449  ?   ?    15.693   8.2087  ?   ?  0.000000 0.000000 
1 1 1    0   20   35 o   40.820   5.3104   18.217   4.2185   18.217   4.2185  ?   ?    40.820   5.3104  ?   ?  0.000000 0.000000 
1 1 1    0   20   36 o   18.345   8.9864   5.6953   3.8750   5.6953   3.8750  ?   ?    18.345   8.9864  ?   ?  0.000000 0.000000 
1 1 1    0   21    1 o  189.104   3.6988  358.694   13.210  359.058   22.720  358.508   16.236  189.075   6.0216  189.132   4.2972 0.000000 0.000000 
1 1 1    0   21    2 o   92.189   2.2803   85.468   4.1863   81.066   5.9752   89.711   5.8668   89.833   3.3358   94.546   3.1100 0.000000 0.000000 
1 1 1    0   21    3 o   56.264   2.7892   31.902   3.0467   33.315   4.8507   30.982   3.9153   57.222   4.2862   55.305   3.5702 0.000000 0.000000 
1 1 1    0   21    4 o  103.700   2.2272  108.094   4.5871  105.531   6.7880  110.248   6.2229  102.546   3.3174  104.855   2.9727 0.000000 0.000000 
1 1 1    0   21    5 o   62.173   2.5781   39.620   3.0830   36.709   4.9084   41.517   3.9620   60.149   4.1194   64.198   3.1012 0.000000 0.000000 
1 1 1    0   21    6 o   62.290   2.9911   39.304   3.6883   37.936   5.0898   40.817   5.3523   61.141   4.2025   63.440   4.2574 0.000000 0.000000 
1 1 1    0   21    7 o  133.488   2.4271  178.986   6.4441  174.441   9.4825  182.886   8.7840  131.891   3.6008  135.086   3.2555 0.000000 0.000000 
1 1 1    0   21    8 o  263.866   4.1014  698.482   21.620  698.070   30.763  698.885   30.390  263.784   5.8375  263.949   5.7629 0.000000 0.000000 
1 1 1    0   21    9 o  156.652   3.2532  242.892   9.2375  254.506   17.317  238.272   10.921  159.119   5.4554  154.184   3.5458 0.000000 0.000000 
1 1 1    0   21   10 o  190.878   3.0693  364.099   11.658  378.435   17.405  352.437   15.699  194.262   4.4852  187.494   4.1911 0.000000 0.000000 
1 1 1    0   21   11 o  249.061   4.7964  616.929   22.229  605.489   26.822  642.020   39.723  245.637   5.4658  252.486   7.8834 0.000000 0.000000 
1 1 1    0   21   12 o  208.465   3.3068  435.963   13.769  433.578   19.648  438.263   19.300  207.896   4.7310  209.033   4.6215 0.000000 0.000000 
1 1 1    0   21   13 o  216.514   4.2368  470.517   17.059  472.946   30.259  469.385   20.653  216.726   6.9970  216.303   4.7794 0.000000 0.000000 
1 1 1    0   21   14 o  335.260   6.3453  1131.33   40.014  1125.69   48.936  1142.72   69.509  334.503   7.3225  336.018   10.365 0.000000 0.000000 
1 1 1    0   21   15 o   77.225   2.1978   59.760   3.2900   60.913   5.3311   59.051   4.1812   77.777   3.4416   76.673   2.7343 0.000000 0.000000 
1 1 1    0   21   16 o  222.193   3.5234  495.601   15.639  486.887   22.016  504.477   22.218  220.215   5.0044  224.171   4.9610 0.000000 0.000000 
1 1 1    0   21   17 o   78.462   3.1162   65.141   3.9889   57.225   8.2618   67.547   4.5550   74.911   5.5759   82.012   2.7840 0.000000 0.000000 
1 1 1    0   21   18 f   84.165   2.3687   69.949   3.6681   67.928   4.3811   74.689   6.7080   82.253   2.6694   86.078   3.9138 0.000000 0.000000 
1 1 1    0   21   19 o  107.342   2.4708  115.754   4.8170  115.731   5.7317  115.807   8.8885  107.430   2.6713  107.254   4.1573 0.000000 0.000000 
1 1 1    0   21   20 o  111.911   2.6250  124.880   5.1905  123.724   6.0554  128.084   10.078  111.073   2.7296  112.749   4.4846 0.000000 0.000000 
1 1 1    0   21   21 o   73.364   3.7295   54.345   5.4422   54.345   5.4422  ?   ?    73.364   3.7295  ?   ?  0.000000 0.000000 
1 1 1    0   21   22 o   36.327   5.2407   14.892   3.0391   15.013   3.6281   14.605   5.5640   37.731   4.9425   34.923   9.2428 0.000000 0.000000 
1 1 1    0   21   23 o   70.248   2.9786   49.921   4.0126   49.608   5.0572   50.454   6.5929   70.072   3.6291   70.424   4.7241 0.000000 0.000000 
1 1 1    0   21   24 o   23.549   7.1166   7.8482   3.3280   7.2595   4.2401   8.7926   5.3708   22.522   9.4352   24.577   10.657 0.000000 0.000000 
1 1 1    0   21   25 f  135.779   3.0537  187.725   8.0091  194.255   10.231  177.387   12.872  139.007   3.6856  132.551   4.8699 0.000000 0.000000 
1 1 1    0   21   26 o   47.809   4.1001   23.464   3.8652   23.464   3.8652  ?   ?    47.809   4.1001  ?   ?  0.000000 0.000000 
1 1 1    0   21   27 o   66.151   2.7653   44.109   3.6448   44.109   3.6448  ?   ?    66.151   2.7653  ?   ?  0.000000 0.000000 
1 1 1    0   21   28 o   30.940   5.0015   10.246   2.8923   10.246   2.8923  ?   ?    30.940   5.0015  ?   ?  0.000000 0.000000 
1 1 1    0   21   29 o   92.207   2.6556   85.567   4.8882   85.567   4.8882  ?   ?    92.207   2.6556  ?   ?  0.000000 0.000000 
1 1 1    0   21   30 o   9.4633   6.1776   0.0118   2.7638   0.0118   2.7638  ?   ?    9.4633   6.1776  ?   ?  0.000000 0.000000 
1 1 1    0   21   31 f   20.472   7.2965   5.7017   2.7178   5.7017   2.7178  ?   ?    20.472   7.2965  ?   ?  0.000000 0.000000 
1 1 1    0   21   32 o   14.403   7.9736   3.2000   3.3137   3.2000   3.3137  ?   ?    14.403   7.9736  ?   ?  0.000000 0.000000 
1 1 1    0   21   33 o   20.417   9.4955   6.6988   4.2743   6.6988   4.2743  ?   ?    20.417   9.4955  ?   ?  0.000000 0.000000 
1 1 1    0   21   34 o   27.508   8.6160   10.177   4.1471   10.177   4.1471  ?   ?    27.508   8.6160  ?   ?  0.000000 0.000000 
1 1 1    0   21   35 o   36.778   6.4183   15.459   4.3237   15.459   4.3237  ?   ?    36.778   6.4183  ?   ?  0.000000 0.000000 
1 1 1    0   21   36 o   11.796   7.6766   0.9235   4.2295   0.9235   4.2295  ?   ?    11.796   7.6766  ?   ?  0.000000 0.000000 
1 1 1    0   22    0 o  176.714   5.6851   0.0000   0.0000  ?   ?   313.464   20.047  ?   ?   176.714   5.6851 0.000000 0.000000 
1 1 1    0   22    1 o  181.557   2.9579  330.404   10.728  329.836   15.198  330.968   15.144  181.400   4.1941  181.714   4.1719 0.000000 0.000000 
1 1 1    0   22    2 o   47.608   3.2668   23.791   2.9716   20.866   4.5691   25.934   3.9119   44.760   5.2246   50.456   3.9233 0.000000 0.000000 
1 1 1    0   22    3 o  109.652   2.2412  120.518   4.8835  121.368   7.2744  119.821   6.5889  109.989   3.3135  109.315   3.0188 0.000000 0.000000 
1 1 1    0   22    4 o  321.379   4.9416  1036.65   31.724  1045.75   45.348  1027.93   44.396  322.754   7.0327  320.003   6.9440 0.000000 0.000000 
1 1 1    0   22    5 o  273.985   4.2431  752.929   23.217  762.818   33.376  743.657   32.318  275.721   6.0591  272.249   5.9417 0.000000 0.000000 
1 1 1    0   22    6 o  126.770   2.8152  160.108   6.8839  156.707   8.6439  166.004   11.382  124.997   3.4635  128.542   4.4391 0.000000 0.000000 
1 1 1    0   22    7 o  172.821   2.8397  299.437   9.8009  290.585   13.811  308.419   13.911  170.239   4.0614  175.404   3.9699 0.000000 0.000000 
1 1 1    0   22    8 o   48.608   3.2510   25.578   2.7222   21.517   5.0243   27.265   3.2388   45.299   5.6919   51.917   3.1431 0.000000 0.000000 
1 1 1    0   22    9 o  158.145   3.6549   0.0000   0.0000  ?   ?   250.728   11.546  ?   ?   158.145   3.6549 0.000000 0.000000 
1 1 1    0   22   10 o  233.008   3.6694  544.170   17.052  554.995   24.951  534.684   23.359  235.164   5.3111  230.852   5.0647 0.000000 0.000000 
1 1 1    0   22   11 o   92.891   2.7167   84.231   4.9081   75.793   6.1832   98.605   8.0700   86.797   3.5750   98.984   4.0915 0.000000 0.000000 
1 1 1    0   22   12 o   47.411   2.9957   23.073   2.4459   22.987   4.7747   23.104   2.8479   47.055   5.1830   47.767   3.0056 0.000000 0.000000 
1 1 1    0   22   13 o   91.611   2.1660   84.847   3.8586   81.648   6.1250   86.952   4.9685   90.120   3.4089   93.103   2.6732 0.000000 0.000000 
1 1 1    0   22   14 o   76.648   2.2290   59.022   3.2666   59.378   5.4529   58.822   4.0797   76.765   3.5682   76.531   2.6726 0.000000 0.000000 
1 1 1    0   22   15 o   69.736   2.3950   49.920   3.1611   46.019   5.2451   52.145   3.9613   67.447   3.9159   72.026   2.7587 0.000000 0.000000 
1 1 1    0   22   16 o  199.891   3.9424  404.989   14.860  392.118   25.406  411.682   18.321  197.260   6.4549  202.523   4.5283 0.000000 0.000000 
1 1 1    0   22   17 o  100.463   5.0169  101.994   10.027  101.994   10.027  ?   ?   100.463   5.0169  ?   ?  0.000000 0.000000 
1 1 1    0   22   18 o   47.619   3.3592   22.226   2.9220   20.396   3.4784   26.614   5.3862   44.598   3.9589   50.640   5.4282 0.000000 0.000000 
1 1 1    0   22   19 o   46.663   3.4397   22.914   2.9754   23.772   3.7096   21.364   4.9820   48.241   3.8943   45.085   5.6711 0.000000 0.000000 
1 1 1    0   22   20 o  146.675   3.0719  215.714   9.0028  215.714   9.0028  ?   ?   146.675   3.0719  ?   ?  0.000000 0.000000 
1 1 1    0   22   21 o   48.217   3.6833   24.855   3.2143   26.714   3.9455   21.185   5.5429   51.181   3.8993   45.254   6.2499 0.000000 0.000000 
1 1 1    0   22   22 o   66.756   2.8890   45.833   3.5868   47.126   4.4095   43.304   6.1663   68.356   3.2410   65.156   4.7834 0.000000 0.000000 
1 1 1    0   22   23 o   84.920   2.6076   70.743   3.9779   68.274   4.6662   77.311   7.6096   82.413   2.8384   87.427   4.3752 0.000000 0.000000 
1 1 1    0   22   24 o   92.535   2.7935   85.012   4.9453   81.624   6.1320   91.315   8.3642   90.031   3.4162   95.039   4.4209 0.000000 0.000000 
1 1 1    0   22   25 o  129.247   2.9839  170.110   7.4386  175.531   9.4751  161.400   12.009  132.109   3.5919  126.384   4.7658 0.000000 0.000000 
1 1 1    0   22   26 o   54.421   3.7275   30.179   4.0186   30.179   4.0186  ?   ?    54.421   3.7275  ?   ?  0.000000 0.000000 
1 1 1    0   22   27 o   27.112   7.5111   8.9783   3.5183   8.9783   3.5183  ?   ?    27.112   7.5111  ?   ?  0.000000 0.000000 
1 1 1    0   22   28 o   8.7610   5.8606  -0.6735   2.7350  -0.6735   2.7350  ?   ?    8.7610   5.8606  ?   ?  0.000000 0.000000 
1 1 1    0   22   29 o   64.233   2.5478   41.645   3.2619   41.645   3.2619  ?   ?    64.233   2.5478  ?   ?  0.000000 0.000000 
1 1 1    0   22   30 o   28.908   5.2822   9.2592   2.7662   9.2592   2.7662  ?   ?    28.908   5.2822  ?   ?  0.000000 0.000000 
1 1 1    0   22   31 o   56.030   2.6564   31.830   2.9624   31.830   2.9624  ?   ?    56.030   2.6564  ?   ?  0.000000 0.000000 
1 1 1    0   22   32 o   38.059   4.7545   15.539   3.5269   15.539   3.5269  ?   ?    38.059   4.7545  ?   ?  0.000000 0.000000 
1 1 1    0   22   33 o   61.527   4.2628   39.416   5.1946   39.416   5.1946  ?   ?    61.527   4.2628  ?   ?  0.000000 0.000000 
1 1 1    0   22   34 f   16.636   8.9392   4.6637   4.0507   4.6637   4.0507  ?   ?    16.636   8.9392  ?   ?  0.000000 0.000000 
1 1 1    0   22   35 o   19.206   9.4266   6.3537   4.2673   6.3537   4.2673  ?   ?    19.206   9.4266  ?   ?  0.000000 0.000000 
1 1 1    0   23    1 o  179.370   3.5466  321.767   12.019  319.299   14.753  326.637   20.725  178.458   4.1384  180.283   5.7608 0.000000 0.000000 
1 1 1    0   23    2 o  386.789   5.9286  1504.27   45.814  1499.52   64.641  1509.07   64.942  386.176   8.3782  387.402   8.3905 0.000000 0.000000 
1 1 1    0   23    3 o  172.766   2.8455  299.174   9.8155  301.733   14.126  296.785   13.649  173.476   4.0765  172.057   3.9710 0.000000 0.000000 
1 1 1    0   23    4 o  263.314   4.0970  695.531   21.545  704.393   30.968  687.219   29.993  264.932   5.8509  261.696   5.7367 0.000000 0.000000 
1 1 1    0   23    5 o  242.932   5.4216  592.541   26.241  566.179   35.887  622.836   38.470  237.142   7.5835  248.723   7.7501 0.000000 0.000000 
1 1 1    0   23    6 f  265.457   5.0872  710.311   25.361  704.047   43.995  713.429   31.036  264.315   8.3407  266.599   5.8269 0.000000 0.000000 
1 1 1    0   23    7 o  209.678   3.3376  441.073   13.978  437.499   19.912  444.545   19.627  208.831   4.7730  210.524   4.6666 0.000000 0.000000 
1 1 1    0   23    8 o  128.380   2.9195  168.982   6.8982  156.412   12.182  174.915   8.3694  124.667   4.9022  132.093   3.1721 0.000000 0.000000 
1 1 1    0   23    9 o   91.152   2.2154   84.694   3.8868   78.416   6.2588   88.635   4.9590   88.295   3.5568   94.010   2.6421 0.000000 0.000000 
1 1 1    0   23   10 o  122.671   2.3146  150.935   5.6077  150.954   8.5873  150.920   7.4045  122.650   3.5071  122.691   3.0216 0.000000 0.000000 
1 1 1    0   23   11 o  192.393   3.7962  374.226   14.000  380.293   17.586  363.726   23.136  194.676   4.5222  190.109   6.0986 0.000000 0.000000 
1 1 1    0   23   12 o  189.867   3.8040  364.428   13.459  356.372   23.609  368.307   16.382  188.124   6.2903  191.609   4.2797 0.000000 0.000000 
1 1 1    0   23   13 f   87.319   2.5232   76.718   4.3899   76.965   6.2652   76.480   6.1529   87.453   3.5952   87.184   3.5414 0.000000 0.000000 
1 1 1    0   23   14 o  215.497   4.1944  470.865   17.323  480.882   21.784  453.634   28.571  218.834   4.9829  212.159   6.7484 0.000000 0.000000 
1 1 1    0   23   15 o  101.975   2.2660  103.206   4.4822  109.474   7.3433   99.484   5.6585  104.377   3.5265   99.573   2.8465 0.000000 0.000000 
1 1 1    0   23   16 o   91.141   2.2555   84.721   4.0327   74.521   6.0349   92.950   5.4206   86.043   3.5197   96.238   2.8216 0.000000 0.000000 
1 1 1    0   23   17 o  108.578   3.3005  116.122   6.8313  128.276   11.715  109.859   8.4089  112.690   5.2219  104.465   4.0379 0.000000 0.000000 
1 1 1    0   23   18 o   85.815   2.5034   72.514   3.9227   70.189   4.6555   78.206   7.2835   83.594   2.7914   88.036   4.1565 0.000000 0.000000 
1 1 1    0   23   19 o   87.942   2.4731   78.142   4.0562   78.701   4.9450   76.991   7.0916   88.530   2.7990   87.354   4.0782 0.000000 0.000000 
1 1 1    0   23   20 o  108.830   3.6568  119.113   7.9397  119.113   7.9397  ?   ?   108.830   3.6568  ?   ?  0.000000 0.000000 
1 1 1    0   23   21 o   91.886   2.6158   83.365   4.3858   80.976   5.2059   89.205   8.1403   89.779   2.9060   93.992   4.3503 0.000000 0.000000 
1 1 1    0   23   22 o   30.387   6.0165   11.858   3.0723   13.010   3.7643   9.5600   5.3171   34.777   5.8549   25.997   10.512 0.000000 0.000000 
1 1 1    0   23   23 o   79.026   2.7197   61.127   3.9654   58.058   4.7327   68.358   7.2643   75.918   3.1285   82.134   4.4497 0.000000 0.000000 
1 1 1    0   23   24 o   42.030   4.1842   17.161   3.2095   13.910   3.8759   24.255   5.7251   36.188   5.6839   47.873   6.1420 0.000000 0.000000 
1 1 1    0   23   25 o   18.819   6.5885   5.4503   3.0280   6.2265   3.7232   3.9340   5.2039   20.700   8.8612   16.938   9.7525 0.000000 0.000000 
1 1 1    0   23   26 o   77.272   2.8754   60.151   4.4304   60.151   4.4304  ?   ?    77.272   2.8754  ?   ?  0.000000 0.000000 
1 1 1    0   23   27 o   42.118   4.6833   18.583   3.8604   18.583   3.8604  ?   ?    42.118   4.6833  ?   ?  0.000000 0.000000 
1 1 1    0   23   28 o   9.8273   6.3515   0.2293   2.8281   0.2293   2.8281  ?   ?    9.8273   6.3515  ?   ?  0.000000 0.000000 
1 1 1    0   23   29 o   21.243   7.3905   6.0609   2.8313   6.0609   2.8313  ?   ?    21.243   7.3905  ?   ?  0.000000 0.000000 
1 1 1    0   23   30 o   71.007   2.4858   50.909   3.5207   50.909   3.5207  ?   ?    71.007   2.4858  ?   ?  0.000000 0.000000 
1 1 1    0   23   31 o   40.550   4.2596   17.329   3.3867   17.329   3.3867  ?   ?    40.550   4.2596  ?   ?  0.000000 0.000000 
1 1 1    0   23   32 o   53.721   3.5686   29.745   3.7997   29.745   3.7997  ?   ?    53.721   3.5686  ?   ?  0.000000 0.000000 
1 1 1    0   23   33 o   35.141   4.9418   13.204   3.3837   13.204   3.3837  ?   ?    35.141   4.9418  ?   ?  0.000000 0.000000 
1 1 1    0   23   34 o   9.2795   6.4720  -2.6329   4.1447  -2.6329   4.1447  ?   ?    9.2795   6.4720  ?   ?  0.000000 0.000000 
1 1 1    0   24    0 o   85.368   3.2027   70.536   5.2071   83.897   9.0228   63.863   6.3761   91.150   4.9807   79.587   4.0276 0.000000 0.000000 
1 1 1    0   24    1 f  197.021   3.8643  386.269   14.267  379.565   17.331  400.367   25.131  194.533   4.4596  199.510   6.3120 0.000000 0.000000 
1 1 1    0   24    2 o   98.151   2.9433   96.197   5.1122   98.669   9.8733   95.291   5.9757   98.863   5.0209   97.439   3.0731 0.000000 0.000000 
1 1 1    0   24    3 o  120.672   2.3274  146.043   5.6042  139.054   7.8705  153.230   7.9818  117.731   3.3485  123.613   3.2335 0.000000 0.000000 
1 1 1    0   24    4 o  220.728   3.4870  488.823   15.376  486.822   21.818  490.798   21.672  220.274   4.9580  221.182   4.9045 0.000000 0.000000 
1 1 1    0   24    5 o   83.571   2.7596   68.065   4.4150   62.553   5.4443   78.654   7.5456   78.827   3.4678   88.314   4.2937 0.000000 0.000000 
1 1 1    0   24    6 o   37.804   4.4279   15.898   2.7857   14.199   4.7752   16.775   3.4297   35.372   7.7130   40.237   4.3514 0.000000 0.000000 
1 1 1    0   24    7 o  210.394   4.0969  442.246   16.252  436.932   19.887  452.931   28.200  208.669   4.7708  212.120   6.6617 0.000000 0.000000 
1 1 1    0   24    8 o  194.255   4.3348   0.0000   0.0000  ?   ?   378.532   16.822  ?   ?   194.255   4.3348 0.000000 0.000000 
1 1 1    0   24    9 o   53.330   2.9008   28.512   2.7071   30.003   5.2708   27.979   3.1550   54.046   4.9544   52.615   3.0189 0.000000 0.000000 
1 1 1    0   24   10 o  193.576   3.9139  373.108   13.787  385.404   25.585  368.076   16.366  195.602   6.5562  191.549   4.2768 0.000000 0.000000 
1 1 1    0   24   11 o  180.280   4.2184  327.137   15.169  316.214   21.288  338.403   21.620  177.203   6.0218  183.358   5.9091 0.000000 0.000000 
1 1 1    0   24   12 o   87.031   3.1121   74.067   4.8951   82.235   9.2786   70.916   5.7622   90.114   5.1841   83.949   3.4445 0.000000 0.000000 
1 1 1    0   24   13 o  238.691   5.3442  574.429   25.407  584.788   37.242  565.412   34.748  240.649   7.7556  236.733   7.3548 0.000000 0.000000 
1 1 1    0   24   14 o  161.246   3.4283  260.203   10.017  264.481   18.640  258.466   11.878  161.988   5.7696  160.503   3.7047 0.000000 0.000000 
1 1 1    0   24   15 o  164.625   3.8002   0.0000   0.0000  ?   ?   271.953   12.497  ?   ?   164.625   3.8002 0.000000 0.000000 
1 1 1    0   24   16 o  116.742   2.3689  136.539   5.4007  138.274   8.6030  135.411   6.9381  117.307   3.6748  116.178   2.9904 0.000000 0.000000 
1 1 1    0   24   17 o   85.785   3.4355   75.787   5.5085   70.724   9.3681   78.462   6.8103   83.339   5.6739   88.232   3.8754 0.000000 0.000000 
1 1 1    0   24   18 o   65.589   2.7353   43.234   3.4143   42.424   4.2446   44.718   5.7468   64.831   3.2916   66.348   4.3696 0.000000 0.000000 
1 1 1    0   24   19 o  100.563   2.5284  103.412   4.8228  107.530   6.0311   96.111   8.0316  103.496   2.9188   97.630   4.1293 0.000000 0.000000 
1 1 1    0   24   20 o   95.246   2.8674   91.098   5.4512   91.098   5.4512  ?   ?    95.246   2.8674  ?   ?  0.000000 0.000000 
1 1 1    0   24   21 o   28.086   6.8588   10.407   3.3544   10.490   4.0722   10.231   5.9163   29.488   8.0027   26.684   11.141 0.000000 0.000000 
1 1 1    0   24   22 o  122.964   2.9340  152.337   6.9547  152.386   8.7765  152.256   11.402  123.108   3.5712  122.821   4.6561 0.000000 0.000000 
1 1 1    0   24   23 o   73.872   2.8172   54.432   3.8508   53.014   4.6369   57.584   6.9126   72.498   3.2115   75.245   4.6296 0.000000 0.000000 
1 1 1    0   24   24 o  116.024   2.7375  133.488   5.6399  130.811   6.5831  140.873   10.935  114.091   2.8891  117.957   4.6508 0.000000 0.000000 
1 1 1    0   24   25 o   75.341   2.7287   57.172   3.7734   56.601   4.5291   58.466   6.8231   74.918   3.0335   75.763   4.5367 0.000000 0.000000 
1 1 1    0   24   26 o   49.750   3.9059   25.393   3.8393   25.393   3.8393  ?   ?    49.750   3.9059  ?   ?  0.000000 0.000000 
1 1 1    0   24   27 o   38.854   4.9589   16.049   3.7523   16.049   3.7523  ?   ?    38.854   4.9589  ?   ?  0.000000 0.000000 
1 1 1    0   24   28 o   35.336   4.4870   12.844   3.1947   12.844   3.1947  ?   ?    35.336   4.4870  ?   ?  0.000000 0.000000 
1 1 1    0   24   29 o   21.011   7.4763   6.0188   2.8564   6.0188   2.8564  ?   ?    21.011   7.4763  ?   ?  0.000000 0.000000 
1 1 1    0   24   30 f   59.682   2.7774   36.172   3.2998   36.172   3.2998  ?   ?    59.682   2.7774  ?   ?  0.000000 0.000000 
1 1 1    0   24   31 o   14.992   8.6212   3.4454   4.0609   3.4454   4.0609  ?   ?    14.992   8.6212  ?   ?  0.000000 0.000000 
1 1 1    0   24   32 o   35.567   5.1621   13.635   3.5421   13.635   3.5421  ?   ?    35.567   5.1621  ?   ?  0.000000 0.000000 
1 1 1    0   24   33 o   11.505   7.5184   0.5634   4.1070   0.5634   4.1070  ?   ?    11.505   7.5184  ?   ?  0.000000 0.000000 
1 1 1    0   24   34 o   46.143   4.9738   23.165   4.4962   23.165   4.4962  ?   ?    46.143   4.9738  ?   ?  0.000000 0.000000 
1 1 1    0   25    0 -  121.435   3.2563  148.557   7.8523  144.135   11.529  152.384   10.724  119.706   4.8328  123.164   4.3655 0.000000 0.000000 
1 1 1    0   25    1 o   63.198   2.4775   39.783   3.0788   48.618   4.6449   32.859   4.1119   69.452   3.3607   56.945   3.6410 0.000000 0.000000 
1 1 1    0   25    2 o  136.146   3.5244  185.926   9.5825  185.926   9.5825  ?   ?   136.146   3.5244  ?   ?  0.000000 0.000000 
1 1 1    0   25    3 o  107.965   2.8650  113.611   5.6217  108.775   6.6306  125.974   10.602  104.104   3.1912  111.827   4.7591 0.000000 0.000000 
1 1 1    0   25    4 o  105.488   2.2176  110.220   4.6221  121.581   7.1792  102.177   6.0405  110.067   3.2676  100.910   2.9989 0.000000 0.000000 
1 1 1    0   25    5 o   90.145   2.7497   79.013   4.6895   73.418   5.7045   90.676   8.2363   85.445   3.3493   94.844   4.3618 0.000000 0.000000 
1 1 1    0   25    6 o  106.544   2.2224  114.123   4.6973  111.936   7.0071  115.908   6.3302  105.590   3.3253  107.497   2.9493 0.000000 0.000000 
1 1 1    0   25    7 o  116.917   2.7647  135.534   6.2364  130.536   7.8102  144.327   10.359  114.036   3.4313  119.798   4.3360 0.000000 0.000000 
1 1 1    0   25    8 o  163.973   3.4415  273.120   10.451  262.243   18.448  278.259   12.681  161.382   5.7316  166.564   3.8112 0.000000 0.000000 
1 1 1    0   25    9 o  109.962   2.2668  120.533   4.8341  124.758   7.8881  117.992   6.1174  111.455   3.5466  108.470   2.8241 0.000000 0.000000 
1 1 1    0   25   10 o  142.059   2.5143  202.292   7.0737  203.713   10.737  201.203   9.4026  142.471   3.7741  141.647   3.3231 0.000000 0.000000 
1 1 1    0   25   11 o  132.367   3.5168  176.871   9.2201  172.399   13.755  180.520   12.425  130.780   5.2774  133.955   4.6499 0.000000 0.000000 
1 1 1    0   25   12 o   67.518   3.3593   43.160   3.0255   50.856   8.6391   42.085   3.2300   70.333   6.2345   64.703   2.5042 0.000000 0.000000 
1 1 1    0   25   13 o  173.577   2.9005  302.512   10.033  301.352   14.686  303.527   13.739  173.241   4.2444  173.913   3.9544 0.000000 0.000000 
1 1 1    0   25   14 o   77.835   2.5707   63.114   3.6412   55.918   6.4369   66.500   4.4155   74.300   4.3630   81.370   2.7199 0.000000 0.000000 
1 1 1    0   25   15 o  130.365   3.2285   0.0000   0.0000  ?   ?   170.512   8.4063  ?   ?   130.365   3.2285 0.000000 0.000000 
1 1 1    0   25   16 f   25.298   6.5498   7.6716   2.6955   10.493   5.5888   6.8164   3.0770   27.532   10.702   23.063   7.5538 0.000000 0.000000 
1 1 1    0   25   17 o  109.829   3.3924  119.458   7.0923  129.491   12.150  114.272   8.7350  113.144   5.3954  106.514   4.1138 0.000000 0.000000 
1 1 1    0   25   18 o   45.840   3.7118   21.741   3.2285   21.170   4.0828   22.694   5.2743   45.241   4.5981   46.440   5.8281 0.000000 0.000000 
1 1 1    0   25   19 o   41.449   3.8383   16.957   3.0331   14.992   3.7180   20.866   5.2442   37.637   5.0836   45.261   5.7522 0.000000 0.000000 
1 1 1    0   25   20 o   10.454   7.0331  -1.3280   4.0500  -1.3280   4.0500  ?   ?    10.454   7.0331  ?   ?  0.000000 0.000000 
1 1 1    0   25   21 o   75.075   2.9573   55.946   4.0823   54.115   4.8839   60.193   7.4369   73.238   3.3493   76.911   4.8750 0.000000 0.000000 
1 1 1    0   25   22 o   19.323   6.6663   5.7135   3.1749   6.9077   3.9691   3.5919   5.2903   21.983   9.1168   16.663   9.7285 0.000000 0.000000 
1 1 1    0   25   23 o   44.670   4.0796   21.528   3.2327   22.624   4.0027   19.472   5.4821   46.815   4.3449   42.524   6.9061 0.000000 0.000000 
1 1 1    0   25   24 o   14.204   6.0371   0.2743   3.0347  -2.2964   3.6911   5.6369   5.3312   9.1540   6.3309   19.254   10.281 0.000000 0.000000 
1 1 1    0   25   25 o   25.163   6.7512   8.5356   3.2181   6.5903   4.1869   11.344   5.0306   20.964   9.4125   29.363   9.6810 0.000000 0.000000 
1 1 1    0   25   26 o   11.216   6.8483   1.2966   2.8472   1.2966   2.8472  ?   ?    11.216   6.8483  ?   ?  0.000000 0.000000 
1 1 1    0   25   27 o   50.718   3.0777   26.198   3.0981   26.198   3.0981  ?   ?    50.718   3.0777  ?   ?  0.000000 0.000000 
1 1 1    0   25   28 o   24.874   6.6898   7.5781   2.8702   7.5781   2.8702  ?   ?    24.874   6.6898  ?   ?  0.000000 0.000000 
1 1 1    0   25   29 f   37.442   4.0208   14.749   2.9498   14.749   2.9498  ?   ?    37.442   4.0208  ?   ?  0.000000 0.000000 
1 1 1    0   25   30 o   44.712   3.3911   20.623   2.9978   20.623   2.9978  ?   ?    44.712   3.3911  ?   ?  0.000000 0.000000 
1 1 1    0   25   31 o   24.232   9.3850   8.7570   4.3037   8.7570   4.3037  ?   ?    24.232   9.3850  ?   ?  0.000000 0.000000 
1 1 1    0   25   32 o   78.185   2.9725   62.332   4.6335   62.332   4.6335  ?   ?    78.185   2.9725  ?   ?  0.000000 0.000000 
1 1 1    0   25   33 o   23.230   9.3681   8.4170   4.2259   8.4170   4.2259  ?   ?    23.230   9.3681  ?   ?  0.000000 0.000000 
1 1 1    0   26    0 o  124.356   3.3566  153.317   8.1509  165.876   13.115  145.414   10.404  128.410   5.1245  120.302   4.3365 0.000000 0.000000 
1 1 1    0   26    1 o  105.637   2.2731  111.746   4.7857  116.752   7.0041  107.362   6.5543  107.852   3.2536  103.422   3.1753 0.000000 0.000000 
1 1 1    0   26    2 o  180.454   3.5976  324.556   12.204  319.472   14.878  335.014   21.339  178.447   4.1739  182.461   5.8608 0.000000 0.000000 
1 1 1    0   26    3 o   82.440   2.5740   68.522   4.1470   68.853   5.3799   68.039   6.5097   82.744   3.2619   82.136   3.9827 0.000000 0.000000 
1 1 1    0   26    4 o  142.707   3.2193  196.743   8.2916  186.873   9.7110  223.300   15.929  136.478   3.5631  148.936   5.3628 0.000000 0.000000 
1 1 1    0   26    5 o   35.339   5.1041   15.224   2.8834   10.454   4.6231   18.261   3.6888   28.690   9.1711   41.988   4.4830 0.000000 0.000000 
1 1 1    0   26    6 o   47.845   3.2784   24.193   2.9032   21.619   4.8325   25.646   3.6317   45.477   5.4435   50.213   3.6551 0.000000 0.000000 
1 1 1    0   26    7 o  111.140   3.1648  124.838   6.9803  117.789   10.155  131.154   9.6111  108.097   4.7163  114.182   4.2213 0.000000 0.000000 
1 1 1    0   26    8 o  143.624   3.0512  205.596   8.4406  201.090   10.572  213.516   14.017  141.550   3.7403  145.699   4.8219 0.000000 0.000000 
1 1 1    0   26    9 o   36.772   5.1091   16.476   2.6257   12.686   5.2958   17.712   3.0235   31.975   9.5279   41.568   3.6920 0.000000 0.000000 
1 1 1    0   26   10 o   90.448   2.3563   83.441   4.0373   78.335   6.7592   86.274   5.0339   88.175   3.8487   92.721   2.7197 0.000000 0.000000 
1 1 1    0   26   11 f   99.300   2.8017   98.186   5.4859   92.328   7.1675  106.470   8.5240   95.781   3.7541  102.820   4.1599 0.000000 0.000000 
1 1 1    0   26   12 o   78.052   2.6497   59.972   3.9771   67.097   6.6814   56.062   4.9494   81.508   4.1210   74.595   3.3318 0.000000 0.000000 
1 1 1    0   26   13 o  139.780   3.2344  198.169   8.0815  192.990   15.200  200.210   9.5420  138.299   5.5143  141.261   3.3817 0.000000 0.000000 
1 1 1    0   26   14 o  168.639   3.6423  285.240   11.024  288.589   20.814  283.934   12.996  169.087   6.1729  168.192   3.8680 0.000000 0.000000 
1 1 1    0   26   15 o  125.913   3.2690  161.277   7.0609  156.604   14.119  162.835   8.1537  124.442   5.6987  127.385   3.2049 0.000000 0.000000 
1 1 1    0   26   16 o  154.089   3.4742  237.538   9.4828  242.676   18.321  235.658   11.083  154.969   5.9299  153.208   3.6215 0.000000 0.000000 
1 1 1    0   26   17 o   30.123   6.5984   12.079   3.5673   9.0625   5.6476   14.081   4.6016   24.922   10.932   35.323   7.3929 0.000000 0.000000 
1 1 1    0   26   18 o   13.376   5.9069   1.2524   3.0465   0.8223   3.8405   1.9823   5.0031   12.091   7.6362   14.660   9.0142 0.000000 0.000000 
1 1 1    0   26   19 o  126.352   3.0635  158.814   7.5332  151.932   9.5582  170.097   12.239  122.865   3.8983  129.838   4.7270 0.000000 0.000000 
1 1 1    0   26   20 o  101.408   3.0439  103.348   6.1613  103.348   6.1613  ?   ?   101.408   3.0439  ?   ?  0.000000 0.000000 
1 1 1    0   26   21 f   14.004   5.9927   0.2778   3.6014   4.8323   4.7022  -6.1842   5.6010   17.997   9.6427   10.010   7.1180 0.000000 0.000000 
1 1 1    0   26   22 o   72.276   2.8526   54.176   3.8820   56.985   4.8600   49.226   6.4522   75.135   3.2473   69.417   4.6909 0.000000 0.000000 
1 1 1    0   26   23 o   96.502   2.6951   92.100   4.7196   89.387   5.5791   98.925   8.8502   94.241   2.9665   98.762   4.5006 0.000000 0.000000 
1 1 1    0   26   24 o  108.604   2.6969  116.485   5.2593  113.035   6.1698  125.654   10.059  105.968   2.9161  111.239   4.5376 0.000000 0.000000 
1 1 1    0   26   25 o   39.125   6.6920   21.072   4.3188   11.977   6.9957   26.672   5.4898   27.977   12.166   50.273   5.5793 0.000000 0.000000 
1 1 1    0   26   26 o   15.942   7.6279   3.8990   2.7737   3.8990   2.7737  ?   ?    15.942   7.6279  ?   ?  0.000000 0.000000 
1 1 1    0   26   27 o   13.782   7.6606   2.8535   3.0758   2.8535   3.0758  ?   ?    13.782   7.6606  ?   ?  0.000000 0.000000 
1 1 1    0   26   28 o   13.239   7.2496   2.6816   2.7052   2.6816   2.7052  ?   ?    13.239   7.2496  ?   ?  0.000000 0.000000 
1 1 1    0   26   29 o   33.732   4.5095   12.255   2.9571   12.255   2.9571  ?   ?    33.732   4.5095  ?   ?  0.000000 0.000000 
1 1 1    0   26   30 o   27.440   6.2234   8.9322   2.9728   8.9322   2.9728  ?   ?    27.440   6.2234  ?   ?  0.000000 0.000000 
1 1 1    0   26   31 o   11.592   7.4036   1.0362   3.7007   1.0362   3.7007  ?   ?    11.592   7.4036  ?   ?  0.000000 0.000000 
1 1 1    0   26   32 o   41.298   4.7860   18.457   3.8627   18.457   3.8627  ?   ?    41.298   4.7860  ?   ?  0.000000 0.000000 
1 1 1    0   27    0 -  328.564   7.2127  1088.06   47.268  1104.35   68.231  1073.02   65.545  330.900   10.332  326.229   10.067 0.000000 0.000000 
1 1 1    0   27    1 o  147.301   3.0524  221.621   8.7707  197.977   13.493  238.921   11.542  140.283   4.8215  154.320   3.7445 0.000000 0.000000 
1 1 1    0   27    2 o   53.177   4.2332   31.648   3.8833   37.127   4.9043   22.439   6.3582   60.466   4.0935   45.889   7.4110 0.000000 0.000000 
1 1 1    0   27    3 o  130.286   2.8854  170.058   7.2317  168.713   9.0749  172.399   11.971  129.661   3.5051  130.911   4.5844 0.000000 0.000000 
1 1 1    0   27    4 o  134.161   3.0524  182.496   7.8265  186.602   9.8184  175.340   12.962  136.360   3.6058  131.962   4.9262 0.000000 0.000000 
1 1 1    0   27    5 o  181.726   3.7741  329.765   12.517  338.211   23.065  326.238   14.903  183.154   6.3131  180.298   4.1377 0.000000 0.000000 
1 1 1    0   27    6 o  142.175   2.5458  203.041   7.2206  193.017   10.248  212.923   10.175  138.666   3.7011  145.684   3.4967 0.000000 0.000000 
1 1 1    0   27    7 o  195.889   4.4121   0.0000   0.0000  ?   ?   385.247   17.266  ?   ?   195.889   4.4121 0.000000 0.000000 
1 1 1    0   27    8 o  144.430   2.5764  209.813   7.4049  203.196   10.841  215.600   10.139  142.262   3.8162  146.599   3.4623 0.000000 0.000000 
1 1 1    0   27    9 o  119.058   2.8019  141.852   6.5730  138.460   8.5960  146.629   10.199  117.392   3.6691  120.724   4.2357 0.000000 0.000000 
1 1 1    0   27   10 o  177.615   3.7287  311.911   11.846  330.218   22.746  305.097   13.877  180.890   6.3039  174.340   3.9843 0.000000 0.000000 
1 1 1    0   27   11 o  166.241   4.1070  278.975   13.597  272.155   19.631  285.264   18.851  164.234   5.9941  168.248   5.6160 0.000000 0.000000 
1 1 1    0   27   12 f   34.659   5.1377   9.6522   2.7681   25.534   6.1682   5.6471   3.0976   49.162   6.4492   20.155   7.9995 0.000000 0.000000 
1 1 1    0   27   13 o   94.593   2.8281   90.312   5.3052   88.665   7.8465   91.699   7.2003   93.755   4.2027   95.431   3.7855 0.000000 0.000000 
1 1 1    0   27   14 o  119.419   3.6151  146.578   8.3327  132.624   13.167  155.901   10.762  114.402   5.7859  124.435   4.3359 0.000000 0.000000 
1 1 1    0   27   15 o  140.611   3.4095  192.949   8.1251  211.214   17.048  187.581   9.2423  144.526   5.9194  136.696   3.3852 0.000000 0.000000 
1 1 1    0   27   16 o   66.325   3.1119   45.403   3.5652   43.324   6.9309   46.152   4.1574   64.985   5.4050   67.666   3.0858 0.000000 0.000000 
1 1 1    0   27   17 o   77.966   2.6533   61.482   4.0533   61.917   5.3019   60.870   6.2878   78.370   3.3964   77.562   4.0772 0.000000 0.000000 
1 1 1    0   27   18 o  103.925   2.7766  108.934   5.6505  109.308   7.3417  108.389   8.8502  104.223   3.5310  103.628   4.2860 0.000000 0.000000 
1 1 1    0   27   19 o   39.981   4.6018   16.777   3.3677   15.468   4.2987   18.858   5.4188   38.168   5.9698   41.795   7.0047 0.000000 0.000000 
1 1 1    0   27   20 o   12.683   5.6630   0.8558   3.0225   2.0045   4.1306  -0.4683   4.4347   13.720   8.3160   11.646   7.6890 0.000000 0.000000 
1 1 1    0   27   21 o  103.738   2.8902  108.033   5.7833  105.919   7.2801  111.650   9.5216  102.497   3.5608  104.978   4.5535 0.000000 0.000000 
1 1 1    0   27   22 o   58.901   3.2112   35.043   3.5560   33.842   4.3684   37.402   6.1222   57.623   3.8249   60.179   5.1593 0.000000 0.000000 
1 1 1    0   27   23 f   68.882   2.9061   48.120   3.7486   47.629   4.5896   49.104   6.4969   68.567   3.3641   69.197   4.7396 0.000000 0.000000 
1 1 1    0   27   24 o   62.679   3.0085   39.852   3.5704   38.853   4.4190   41.731   6.0595   61.764   3.6029   63.595   4.8190 0.000000 0.000000 
1 1 1    0   27   25 o   31.105   7.0072   14.481   4.2979   8.0764   7.1428   18.116   5.3811   22.134   11.877   40.076   7.4390 0.000000 0.000000 
1 1 1    0   27   26 o   14.540   7.4932   3.2906   2.7598   3.2906   2.7598  ?   ?    14.540   7.4932  ?   ?  0.000000 0.000000 
1 1 1    0   27   27 o   10.085   6.5448   0.2529   3.0483   0.2529   3.0483  ?   ?    10.085   6.5448  ?   ?  0.000000 0.000000 
1 1 1    0   27   28 o   17.894   8.6539   5.1291   3.5794   5.1291   3.5794  ?   ?    17.894   8.6539  ?   ?  0.000000 0.000000 
1 1 1    0   27   29 o   67.121   2.6769   45.751   3.5812   45.751   3.5812  ?   ?    67.121   2.6769  ?   ?  0.000000 0.000000 
1 1 1    0   27   30 o   81.145   3.1106   67.168   5.0320   67.168   5.0320  ?   ?    81.145   3.1106  ?   ?  0.000000 0.000000 
1 1 1    0   27   31 o   39.577   5.0799   17.161   3.9144   17.161   3.9144  ?   ?    39.577   5.0799  ?   ?  0.000000 0.000000 
1 1 1    0   28    1 o  221.928   3.5436  494.798   15.710  491.151   22.085  498.534   22.352  221.101   4.9999  222.754   5.0229 0.000000 0.000000 
1 1 1    0   28    2 o  250.246   3.9501  629.612   19.747  625.551   27.806  633.745   28.050  249.432   5.5800  251.059   5.5925 0.000000 0.000000 
1 1 1    0   28    3 o  104.589   3.3971  109.896   7.0895  109.896   7.0895  ?   ?   104.589   3.3971  ?   ?  0.000000 0.000000 
1 1 1    0   28    4 o   91.034   2.8665   84.847   5.0226   89.194   6.4365   78.078   8.0316   94.184   3.4269   87.884   4.5960 0.000000 0.000000 
1 1 1    0   28    5 o  178.799   3.5680  326.540   12.263  301.954   19.842  341.734   15.599  173.103   5.7453  184.495   4.2323 0.000000 0.000000 
1 1 1    0   28    6 o  159.385   3.3076  256.817   9.9089  251.372   17.093  259.573   12.161  157.949   5.4249  160.820   3.7856 0.000000 0.000000 
1 1 1    0   28    7 o   67.957   2.7035   46.662   3.4077   46.855   6.0056   46.570   4.1384   67.922   4.4603   67.992   3.0565 0.000000 0.000000 
1 1 1    0   28    8 o   9.6753   4.7554  -2.4022   2.7762  -5.3993   5.4983  -1.3767   3.2163   10.267   7.2438   9.0835   6.1629 0.000000 0.000000 
1 1 1    0   28    9 f   19.849   6.8624   5.3020   2.8127   7.0233   5.8803   4.7913   3.2029   21.625   10.984   18.073   8.2297 0.000000 0.000000 
1 1 1    0   28   10 o   71.766   2.7990   51.919   3.5629   52.467   6.7931   51.711   4.1846   71.846   4.7705   71.687   2.9293 0.000000 0.000000 
1 1 1    0   28   12 o  194.013   4.6314  380.121   17.911  358.930   24.945  402.669   25.732  188.390   6.6387  199.636   6.4596 0.000000 0.000000 
1 1 1    0   28   13 o  164.564   4.1921  271.601   13.556  284.624   21.268  262.691   17.592  167.752   6.3592  161.377   5.4642 0.000000 0.000000 
1 1 1    0   28   14 o   30.995   6.0205   14.088   2.9047   7.8808   6.0747   15.928   3.3074   22.842   11.241   39.149   4.3155 0.000000 0.000000 
1 1 1    0   28   15 o   66.724   3.8815   42.477   3.6848   50.441   9.7006   41.134   3.9833   69.607   7.1014   63.841   3.1358 0.000000 0.000000 
1 1 1    0   28   16 o   17.412   7.1180   3.5701   3.6917   5.7399   6.6223   2.5917   4.4468   20.021   11.195   14.802   8.7941 0.000000 0.000000 
1 1 1    0   28   17 f   40.518   4.1703   16.934   3.2306   15.347   4.2473   19.114   4.9763   38.065   5.8983   42.971   5.8971 0.000000 0.000000 
1 1 1    0   28   18 o   89.085   3.7291   80.894   6.1843   80.508   10.775   81.084   7.5520   88.644   6.1371   89.527   4.2381 0.000000 0.000000 
1 1 1    0   28   19 o   85.547   2.6606   74.899   4.3777   77.836   5.5833   70.213   7.0533   87.893   3.1853   83.200   4.2624 0.000000 0.000000 
1 1 1    0   28   20 o   62.097   3.0735   40.385   3.6184   43.499   4.6282   35.490   5.8031   65.516   3.5541   58.677   5.0152 0.000000 0.000000 
1 1 1    0   28   21 o   78.784   2.6292   64.331   3.9967   70.378   5.2235   55.793   6.2073   83.529   3.1364   74.040   4.2205 0.000000 0.000000 
1 1 1    0   28   22 o   64.947   2.9489   42.404   3.6007   40.994   4.4072   45.236   6.2443   63.535   3.4904   66.358   4.7540 0.000000 0.000000 
1 1 1    0   28   23 o   39.234   4.5451   16.391   3.1697   15.754   3.9358   17.566   5.3472   39.078   5.0173   39.391   7.5803 0.000000 0.000000 
1 1 1    0   28   24 o   16.472   6.3758   3.8222   2.8968   2.7004   3.6423   5.7532   4.7787   13.956   8.1062   18.987   9.8435 0.000000 0.000000 
1 1 1    0   28   25 o   14.679   8.1559   3.2762   3.4843   3.2762   3.4843  ?   ?    14.679   8.1559  ?   ?  0.000000 0.000000 
1 1 1    0   28   26 o   43.596   3.5769   19.655   3.0780   19.655   3.0780  ?   ?    43.596   3.5769  ?   ?  0.000000 0.000000 
1 1 1    0   28   27 o   54.069   3.0507   29.850   3.2769   29.850   3.2769  ?   ?    54.069   3.0507  ?   ?  0.000000 0.000000 
1 1 1    0   28   28 o   11.896   7.3832   1.5295   3.4183   1.5295   3.4183  ?   ?    11.896   7.3832  ?   ?  0.000000 0.000000 
1 1 1    0   28   29 o   44.900   3.5033   20.918   3.1083   20.918   3.1083  ?   ?    44.900   3.5033  ?   ?  0.000000 0.000000 
1 1 1    0   28   30 o   11.111   7.2194   0.6217   3.7232   0.6217   3.7232  ?   ?    11.111   7.2194  ?   ?  0.000000 0.000000 
1 1 1    0   29    0 -   74.595   4.1534   60.651   5.6012   45.632   9.2594   69.318   7.0341   66.313   7.1267   82.877   4.2677 0.000000 0.000000 
1 1 1    0   29    1 o  140.158   2.5850  197.214   7.2351  197.737   10.209  196.685   10.255  140.347   3.6427  139.969   3.6688 0.000000 0.000000 
1 1 1    0   29    2 o   71.108   2.5713   51.062   3.6358   50.035   5.1537   52.078   5.1298   70.382   3.6826   71.833   3.5897 0.000000 0.000000 
1 1 1    0   29    3 o   90.759   2.9649   85.642   5.1763   97.021   6.8291   70.277   7.9357   98.231   3.4856   83.287   4.7973 0.000000 0.000000 
1 1 1    0   29    4 o  157.313   3.9990  246.556   12.329  265.121   19.612  234.427   15.852  162.070   6.0691  152.555   5.2089 0.000000 0.000000 
1 1 1    0   29    5 o  168.160   3.5019  287.300   11.332  295.633   14.363  273.562   18.442  171.574   4.1912  164.747   5.6114 0.000000 0.000000 
1 1 1    0   29    6 o   16.960   6.7961   3.6496   3.1481   4.7461   6.2002   3.2687   3.6542   18.737   10.697   15.182   8.3860 0.000000 0.000000 
1 1 1    0   29    7 o   43.378   4.0763   19.617   3.0588   19.986   5.6366   19.463   3.6416   43.315   6.9469   43.442   4.2667 0.000000 0.000000 
1 1 1    0   29    8 o  102.956   2.8248  106.781   5.7843  116.114   8.2540   97.774   8.1084  107.423   3.8526   98.489   4.1321 0.000000 0.000000 
1 1 1    0   29    9 o   73.941   2.8580   57.120   3.7602   51.156   6.8963   59.643   4.4857   70.875   4.9128   77.007   2.9217 0.000000 0.000000 
1 1 1    0   29   10 o   85.854   3.0102   74.151   5.0663   76.418   7.9173   72.579   6.5929   86.897   4.5825   84.811   3.9045 0.000000 0.000000 
1 1 1    0   29   11 o   70.201   7.3009   51.310   10.052   51.310   10.052  ?   ?    70.201   7.3009  ?   ?  0.000000 0.000000 
1 1 1    0   29   12 o  110.639   3.9508  127.793   8.2668  110.627   13.435  138.252   10.487  104.174   6.5006  117.104   4.4921 0.000000 0.000000 
1 1 1    0   29   13 o   42.668   4.9683   20.371   3.0190   18.707   6.4145   20.845   3.4216   40.234   9.1616   45.102   3.8469 0.000000 0.000000 
1 1 1    0   29   14 o   38.611   6.3583   24.348   3.2211   9.2694   7.2282   28.084   3.5981   24.635   12.239   52.587   3.4514 0.000000 0.000000 
1 1 1    0   29   15 o   99.932   3.8074  101.825   7.0481  100.268   12.393  102.570   8.5688   99.075   6.3068  100.789   4.2674 0.000000 0.000000 
1 1 1    0   29   16 o   84.069   3.0873   72.254   5.1049   65.881   7.5713   77.567   6.9126   80.515   4.7359   87.623   3.9619 0.000000 0.000000 
1 1 1    0   29   17 o   20.892   6.9202   6.4316   3.1777   5.6696   4.1384   7.5265   4.9603   19.362   9.3115   22.422   10.240 0.000000 0.000000 
1 1 1    0   29   18 o   63.644   4.7354   43.367   5.0300   39.186   10.040   44.769   5.8121   61.050   8.3722   66.238   4.4275 0.000000 0.000000 
1 1 1    0   29   19 o  114.787   3.6321  132.841   8.3201  132.841   8.3201  ?   ?   114.787   3.6321  ?   ?  0.000000 0.000000 
1 1 1    0   29   20 o   28.176   6.6411   10.767   3.4425   12.799   4.6824   8.3769   5.0786   32.659   8.3036   23.693   10.366 0.000000 0.000000 
1 1 1    0   29   21 o   32.351   6.7953   11.956   3.8713   11.956   3.8713  ?   ?    32.351   6.7953  ?   ?  0.000000 0.000000 
1 1 1    0   29   22 o   15.842   6.1862   2.4458   2.9897  -0.1894   3.7768   6.8678   4.8925   10.819   7.1254   20.865   10.115 0.000000 0.000000 
1 1 1    0   29   23 o   32.067   5.7438   12.936   3.0978   14.289   3.9286   10.711   5.0370   36.384   5.7366   27.750   9.9528 0.000000 0.000000 
1 1 1    0   29   24 o   68.958   3.1465   49.059   4.3003   47.373   6.0785   50.748   6.0845   67.720   4.5293   70.196   4.3688 0.000000 0.000000 
1 1 1    0   29   25 o   6.0657   4.4190  -4.8491   2.7390  -4.8491   2.7390  ?   ?    6.0657   4.4190  ?   ?  0.000000 0.000000 
1 1 1    0   29   26 o   24.189   7.3785   7.5766   3.1110   7.5766   3.1110  ?   ?    24.189   7.3785  ?   ?  0.000000 0.000000 
1 1 1    0   29   27 o   24.640   6.9199   7.6717   2.9486   7.6717   2.9486  ?   ?    24.640   6.9199  ?   ?  0.000000 0.000000 
1 1 1    0   29   28 o   8.2323   5.8072  -3.0183   3.5302  -3.0183   3.5302  ?   ?    8.2323   5.8072  ?   ?  0.000000 0.000000 
1 1 1    0   29   29 o   39.692   12.453   23.372   8.6519   23.372   8.6519  ?   ?    39.692   12.453  ?   ?  0.000000 0.000000 
1 1 1    0   30    0 o   71.052   4.5634   56.517   5.7007   39.672   9.5216   65.928   7.1172   61.331   7.9776   80.772   4.4338 0.000000 0.000000 
1 1 1    0   30    1 o  162.898   2.8204  266.483   9.1761  264.882   12.915  268.115   13.040  162.404   3.9815  163.392   3.9957 0.000000 0.000000 
1 1 1    0   30    2 o   91.160   2.6651   83.766   4.6701   83.514   7.6799   83.913   5.8828   90.962   4.2413   91.358   3.2284 0.000000 0.000000 
1 1 1    0   30    3 o   48.282   3.5323   24.372   3.3067   21.994   4.8693   26.407   4.5048   45.849   5.4387   50.714   4.5089 0.000000 0.000000 
1 1 1    0   30    4 o   99.765   3.5762  100.125   7.1155  100.125   7.1155  ?   ?    99.765   3.5762  ?   ?  0.000000 0.000000 
1 1 1    0   30    5 o   40.518   4.3968   17.533   3.1885   17.683   5.2852   17.447   3.9981   40.256   7.2145   40.780   5.0277 0.000000 0.000000 
1 1 1    0   30    6 o  170.029   2.9185  290.614   9.9058  279.734   14.031  301.426   13.987  166.832   4.2109  173.225   4.0422 0.000000 0.000000 
1 1 1    0   30    7 o   44.828   4.3950   21.652   3.2820   20.355   6.0508   22.192   3.9066   43.201   7.6820   46.456   4.2723 0.000000 0.000000 
1 1 1    0   30    8 o   78.491   2.6971   62.518   3.9405   61.294   6.8791   63.115   4.8074   77.777   4.4528   79.206   3.0445 0.000000 0.000000 
1 1 1    0   30    9 o   97.497   2.8786   95.677   5.5838  103.058   8.0662   88.885   7.7375  101.133   4.0015   93.860   4.1392 0.000000 0.000000 
1 1 1    0   30   10 o   58.334   3.4658   36.046   3.2128   32.969   6.8608   36.910   3.6362   56.195   6.2380   60.473   3.0225 0.000000 0.000000 
1 1 1    0   30   11 o   63.094   3.4074   39.370   3.9980   44.580   7.1357   36.986   4.8267   65.880   5.4894   60.308   4.0385 0.000000 0.000000 
1 1 1    0   30   12 o   72.628   3.3986   52.984   4.8029   57.409   7.6731   50.134   6.1587   75.018   5.1638   70.238   4.4202 0.000000 0.000000 
1 1 1    0   30   13 o   22.750   7.8180   6.6182   3.1082   8.2618   9.4448   6.4186   3.2915   23.798   13.344   21.702   8.1496 0.000000 0.000000 
1 1 1    0   30   14 o   89.219   2.9921   80.823   5.2760   77.567   7.8436   83.514   7.1300   87.492   4.5078   90.945   3.9358 0.000000 0.000000 
1 1 1    0   30   15 o   41.680   6.4672   23.583   4.1297   12.707   6.9144   29.613   5.1489   29.793   11.977   53.568   4.8822 0.000000 0.000000 
1 1 1    0   30   16 o   49.681   3.5240   25.557   3.4319   24.021   4.7038   27.305   5.0185   48.040   4.9921   51.321   4.9753 0.000000 0.000000 
1 1 1    0   30   17 o   49.494   3.8571   25.637   3.7140   22.397   5.1595   29.121   5.3504   46.010   5.7538   52.979   5.1384 0.000000 0.000000 
1 1 1    0   30   19 o   16.774   5.9075   1.2519   3.8406 -14.4770   6.7798   8.6839   4.6604   8.9243   6.5680   24.625   9.8212 0.000000 0.000000 
1 1 1    0   30   20 o   54.475   4.1175   31.548   4.3221   29.674   6.5878   32.964   5.7270   52.695   6.4079   56.255   5.1722 0.000000 0.000000 
1 1 1    0   30   21 o   31.867   7.2605   11.917   4.0261   11.917   4.0261  ?   ?    31.867   7.2605  ?   ?  0.000000 0.000000 
1 1 1    0   30   22 o   62.732   2.9897   40.621   3.5797   40.986   4.5161   40.005   5.8715   63.366   3.5876   62.099   4.7836 0.000000 0.000000 
1 1 1    0   30   23 o   16.036   6.2685   3.9591   2.8527   3.7886   3.6760   4.2172   4.5229   15.582   8.4742   16.490   9.2393 0.000000 0.000000 
1 1 1    0   30   24 o   31.219   7.0550   11.552   3.8354   11.552   3.8354  ?   ?    31.219   7.0550  ?   ?  0.000000 0.000000 
1 1 1    0   30   25 o   55.007   2.9977   30.874   3.2773   30.874   3.2773  ?   ?    55.007   2.9977  ?   ?  0.000000 0.000000 
1 1 1    0   30   26 o   52.191   4.7053   28.803   4.8361   28.803   4.8361  ?   ?    52.191   4.7053  ?   ?  0.000000 0.000000 
1 1 1    0   30   27 o   17.262   9.2989   5.0674   4.3922   5.0674   4.3922  ?   ?    17.262   9.2989  ?   ?  0.000000 0.000000 
1 1 1    0   30   28 o   65.837   4.1392   45.262   5.4059   45.262   5.4059  ?   ?    65.837   4.1392  ?   ?  0.000000 0.000000 
1 1 1    0   31    0 -   59.001   5.0074   34.325   5.1234   41.053   10.193   32.050   5.9265   62.231   8.4299   55.770   5.4068 0.000000 0.000000 
1 1 1    0   31    1 o   51.454   3.4131   27.246   3.4528   28.065   4.9893   26.493   4.7832   52.205   4.8570   50.703   4.7966 0.000000 0.000000 
1 1 1    0   31    2 o   84.306   3.5440   72.079   5.2407   72.013   6.1255   72.259   10.123   84.528   3.6379   84.084   6.0832 0.000000 0.000000 
1 1 1    0   31    3 o   87.038   2.5216   76.403   4.3646   74.591   6.3311   78.044   6.0252   86.025   3.6945   88.051   3.4328 0.000000 0.000000 
1 1 1    0   31    4 o  103.465   2.8160  106.547   5.6883  101.821   7.2683  114.016   9.1379  100.592   3.6230  106.339   4.3120 0.000000 0.000000 
1 1 1    0   31    5 o   28.689   6.6735   9.9792   3.7993   17.400   6.0519   5.1521   4.8810   38.752   8.9876   18.626   9.8673 0.000000 0.000000 
1 1 1    0   31    6 o   84.304   2.5974   70.717   4.2313   75.491   6.9734   67.934   5.3232   86.463   4.0516   82.144   3.2512 0.000000 0.000000 
1 1 1    0   31    7 o   86.248   3.1158   76.076   5.2723   81.614   7.0816   69.190   7.8974   89.933   3.9536   82.562   4.8168 0.000000 0.000000 
1 1 1    0   31    8 o   48.419   3.8178   22.117   3.3550   30.937   6.3647   18.723   3.9481   54.455   5.9693   42.384   4.7613 0.000000 0.000000 
1 1 1    0   31    9 o   67.394   3.0234   46.781   3.6876   44.586   6.6649   47.750   4.4270   65.995   5.1099   68.793   3.2329 0.000000 0.000000 
1 1 1    0   31   10 o   54.412   4.0141   31.507   4.0727   28.184   6.6372   33.514   5.1579   51.608   6.6045   57.215   4.5643 0.000000 0.000000 
1 1 1    0   31   11 o   70.337   3.1747   48.755   4.2568   55.926   7.2730   45.018   5.2500   74.063   4.9552   66.611   3.9701 0.000000 0.000000 
1 1 1    0   31   12 o   84.506   4.7656   72.535   8.0008   72.535   8.0008  ?   ?    84.506   4.7656  ?   ?  0.000000 0.000000 
1 1 1    0   31   13 o   93.822   2.9271   87.534   5.3543   96.174   8.6514   82.171   6.8167   97.447   4.4591   90.198   3.7932 0.000000 0.000000 
1 1 1    0   31   14 o   29.495   6.5348   11.233   2.9019   10.505   6.7712   11.397   3.2118   26.328   11.967   32.662   5.2538 0.000000 0.000000 
1 1 1    0   31   15 o  113.989   2.9477  131.280   6.6997  134.079   9.5181  128.532   9.4321  115.205   4.1427  112.772   4.1945 0.000000 0.000000 
1 1 1    0   31   16 o   46.552   3.5395   22.379   3.2082   20.130   4.2654   25.310   4.8682   43.812   4.9782   49.291   5.0327 0.000000 0.000000 
1 1 1    0   31   17 o   27.362   7.2379   10.960   3.8440   8.3580   6.4592   12.386   4.7832   23.001   11.547   31.723   8.7307 0.000000 0.000000 
1 1 1    0   31   18 o   49.175   3.4193   25.425   3.2645   27.365   4.4315   23.123   4.8273   51.488   4.3637   46.861   5.2654 0.000000 0.000000 
1 1 1    0   31   19 o   38.072   5.3340   16.275   3.5835   18.436   5.5467   14.727   4.6949   40.372   7.6455   35.772   7.4400 0.000000 0.000000 
1 1 1    0   31   20 o  126.949   3.7353  163.402   9.4658  163.402   9.4658  ?   ?   126.949   3.7353  ?   ?  0.000000 0.000000 
1 1 1    0   31   21 f   72.195   3.9499   53.356   5.6674   53.356   5.6674  ?   ?    72.195   3.9499  ?   ?  0.000000 0.000000 
1 1 1    0   31   22 o   42.656   4.3658   20.978   3.1360   26.182   4.2163   14.535   4.6917   50.171   4.2611   35.142   7.6214 0.000000 0.000000 
1 1 1    0   31   23 o   38.519   3.5226   14.925   2.5788   12.823   3.1725   19.018   4.4276   35.147   4.4884   41.891   5.4304 0.000000 0.000000 
1 1 1    0   31   24 o   24.594   9.7460   9.0657   4.6006   9.0657   4.6006  ?   ?    24.594   9.7460  ?   ?  0.000000 0.000000 
1 1 1    0   31   25 o   62.781   5.2926   41.955   6.5545   41.955   6.5545  ?   ?    62.781   5.2926  ?   ?  0.000000 0.000000 
1 1 1    0   31   26 o   91.636   4.7123   87.734   8.5880   87.734   8.5880  ?   ?    91.636   4.7123  ?   ?  0.000000 0.000000 
1 1 1    0   31   27 o   13.029   8.6534   0.4780   5.7277   0.4780   5.7277  ?   ?    13.029   8.6534  ?   ?  0.000000 0.000000 
1 1 1    0   32    0 o  107.608   3.6006  108.082   7.1158  140.106   13.512   95.791   8.3706  117.729   5.7681   97.488   4.3113 0.000000 0.000000 
1 1 1    0   32    1 o   93.152   2.5544   87.415   4.7434   87.470   6.7180   87.360   6.6983   93.180   3.6167   93.123   3.6082 0.000000 0.000000 
1 1 1    0   32    2 o   28.208   6.8229   12.838   4.2493   15.835   4.8008   1.9932   9.1315   37.952   6.9974   18.465   11.715 0.000000 0.000000 
1 1 1    0   32    3 o   69.194   2.7947   48.485   3.8364   49.034   5.5789   47.993   5.2841   69.548   4.0392   68.839   3.8636 0.000000 0.000000 
1 1 1    0   32    4 o  118.695   2.4709  141.353   5.8215  144.294   8.7471  139.014   7.7999  119.773   3.6590  117.616   3.3217 0.000000 0.000000 
1 1 1    0   32    5 o   18.354   6.9857   4.8337   3.6984   2.4658   5.6356   6.6248   4.9015   15.746   9.6241   20.963   10.128 0.000000 0.000000 
1 1 1    0   32    6 o   24.329   6.6778   8.5410   3.2065   6.5389   5.3354   9.6730   4.0119   20.763   10.481   27.895   8.2777 0.000000 0.000000 
1 1 1    0   32    7 o   83.042   2.5011   68.910   4.0222   72.218   6.5680   66.924   5.0879   84.554   3.9017   81.529   3.1303 0.000000 0.000000 
1 1 1    0   32    8 o   60.882   3.0123   37.092   3.3875   39.684   6.0681   35.918   4.0829   62.222   4.9370   59.542   3.4528 0.000000 0.000000 
1 1 1    0   32    9 o   37.758   5.2935   16.292   3.0569   15.334   5.8557   16.651   3.5841   35.596   9.5390   39.921   4.5928 0.000000 0.000000 
1 1 1    0   32   10 o   32.768   5.9559   11.427   2.8971   15.416   6.2555   10.337   3.2689   35.118   10.267   30.419   6.0391 0.000000 0.000000 
1 1 1    0   32   11 o   48.978   3.7915   23.997   2.9951   25.932   6.6299   23.501   3.3572   49.970   6.7079   47.985   3.5365 0.000000 0.000000 
1 1 1    0   32   12 o   16.574   7.3037   1.8276   4.1201   5.0722   8.3002   0.7667   4.7461   20.059   11.970   13.090   8.3718 0.000000 0.000000 
1 1 1    0   32   13 o   63.744   3.6070   41.797   4.4216   41.829   7.0920   41.776   5.6554   63.555   5.6646   63.933   4.4669 0.000000 0.000000 
1 1 1    0   32   14 o  101.364   2.9128  104.026   5.8613  104.162   8.6777  103.912   7.9485  101.370   4.2969  101.358   3.9339 0.000000 0.000000 
1 1 1    0   32   15 o   21.635   6.4184   6.8489   2.8711   8.2083   3.9973   5.4003   4.1264   24.549   8.8942   18.721   9.2563 0.000000 0.000000 
1 1 1    0   32   16 o   73.501   2.6385   55.294   3.7771   57.166   4.9232   52.615   5.8888   75.163   3.2886   71.839   4.1271 0.000000 0.000000 
1 1 1    0   32   17 o   39.997   4.2326   16.918   3.0372   12.646   3.9741   22.918   4.7096   33.365   6.7105   46.628   5.1601 0.000000 0.000000 
1 1 1    0   32   18 o   39.010   4.0399   16.161   2.9374   13.438   3.8828   19.804   4.4916   34.942   6.0562   43.078   5.3484 0.000000 0.000000 
1 1 1    0   32   19 o   66.502   3.2251   44.918   4.2131   52.110   6.4714   39.627   5.5505   71.096   4.5904   61.909   4.5313 0.000000 0.000000 
1 1 1    0   32   20 o   21.479   6.1629   7.1210   2.9912   9.5063   3.8845   3.6462   4.6885   27.154   8.2153   15.804   9.1889 0.000000 0.000000 
1 1 1    0   32   21 o   48.132   3.6920   24.613   3.5029   28.277   4.8705   20.687   5.0415   51.873   4.7702   44.391   5.6363 0.000000 0.000000 
1 1 1    0   32   22 o   18.336   6.3274   5.1044   2.6898   7.0755   4.3464   3.8809   3.4243   21.113   9.5884   15.560   8.2588 0.000000 0.000000 
1 1 1    0   32   23 o   38.452   12.747   21.652   8.6903   21.652   8.6903  ?   ?    38.452   12.747  ?   ?  0.000000 0.000000 
1 1 1    0   32   24 o   44.727   5.4650   21.808   4.7680   21.808   4.7680  ?   ?    44.727   5.4650  ?   ?  0.000000 0.000000 
1 1 1    0   32   25 o   42.893   7.1645   21.102   5.6931   21.102   5.6931  ?   ?    42.893   7.1645  ?   ?  0.000000 0.000000 
1 1 1    0   32   26 o   27.073   9.7019   10.817   4.7889   10.817   4.7889  ?   ?    27.073   9.7019  ?   ?  0.000000 0.000000 
1 1 1    0   33    0 -   43.050   7.1047   19.158   4.5295   25.476   9.8349   17.457   5.1029   45.874   12.425   40.226   6.8937 0.000000 0.000000 
1 1 1    0   33    1 o   9.9628   4.7891  -2.0148   2.8396  -4.6309   4.3926  -0.1368   3.7218   8.9878   6.3715   10.938   7.1516 0.000000 0.000000 
1 1 1    0   33    2 o   25.981   6.6434   9.1329   3.1841   8.1768   4.5554   10.046   4.4523   24.014   9.7340   27.947   9.0436 0.000000 0.000000 
1 1 1    0   33    3 o   32.643   5.5094   12.524   3.1417   17.301   4.5907   8.3150   4.3089   40.724   5.8125   24.562   9.3611 0.000000 0.000000 
1 1 1    0   33    4 o   44.146   4.2879   20.928   3.4558   19.357   5.5243   21.939   4.4295   42.377   7.0217   45.916   4.9234 0.000000 0.000000 
1 1 1    0   33    5 o   23.715   6.9661   8.0333   3.4466   5.7733   4.8202   10.398   4.9302   19.492   9.9345   27.939   9.7678 0.000000 0.000000 
1 1 1    0   33    6 o   22.584   6.4138   6.4151   2.9622   11.067   4.9276   3.7832   3.7066   29.206   9.5550   15.962   8.5586 0.000000 0.000000 
1 1 1    0   33    7 o   83.827   2.9016   70.122   4.7906   64.152   6.2554   78.590   7.4497   79.586   3.9507   88.067   4.2507 0.000000 0.000000 
1 1 1    0   33    8 o   65.289   2.8300   43.517   3.4191   42.882   6.0028   43.822   4.1599   64.728   4.6861   65.850   3.1743 0.000000 0.000000 
1 1 1    0   33    9 o   33.479   6.0601   12.466   3.4457   18.575   5.8351   9.1955   4.2697   40.585   8.0854   26.374   9.0291 0.000000 0.000000 
1 1 1    0   33   10 o   28.388   6.1724   9.5135   2.6882   11.466   5.6545   8.9434   3.0556   28.909   10.618   27.868   6.2964 0.000000 0.000000 
1 1 1    0   33   11 o   29.965   6.1098   10.113   2.6412   12.790   6.0483   9.4816   2.9359   30.710   10.857   29.219   5.6076 0.000000 0.000000 
1 1 1    0   33   12 o   53.842   4.3564   27.901   3.5617   33.891   8.6711   26.685   3.9065   56.644   7.8056   51.041   3.8710 0.000000 0.000000 
1 1 1    0   33   13 o   70.231   3.3141   50.954   4.5616   47.086   6.7963   54.124   6.1535   67.605   5.0836   72.858   4.2532 0.000000 0.000000 
1 1 1    0   33   14 o   59.605   3.5234   36.752   3.9725   36.845   6.6106   36.699   4.9699   59.369   5.6627   59.840   4.1942 0.000000 0.000000 
1 1 1    0   33   15 o   44.404   3.4974   21.011   2.9946   23.507   4.1186   18.212   4.3618   47.573   4.3991   41.235   5.4384 0.000000 0.000000 
1 1 1    0   33   16 o   50.043   4.2192   27.152   3.9251   23.828   6.2595   29.307   5.0390   47.066   6.9213   53.019   4.8272 0.000000 0.000000 
1 1 1    0   33   17 o   40.667   3.7709   17.662   2.9559   18.585   4.0242   16.581   4.3560   41.852   4.9225   39.481   5.7138 0.000000 0.000000 
1 1 1    0   33   18 o   53.919   3.1924   30.210   3.3934   31.020   4.9162   29.473   4.6898   54.599   4.5636   53.238   4.4652 0.000000 0.000000 
1 1 1    0   33   19 o   90.149   3.5763   82.781   6.4259   82.781   6.4259  ?   ?    90.149   3.5763  ?   ?  0.000000 0.000000 
1 1 1    0   33   20 o   54.246   3.2044   30.495   3.3741   38.231   5.0159   24.101   4.5600   60.782   4.1657   47.710   4.8703 0.000000 0.000000 
1 1 1    0   33   21 o   23.059   6.4046   7.8121   2.9379   10.022   4.2844   5.8511   4.0363   27.152   8.9253   18.966   9.1878 0.000000 0.000000 
1 1 1    0   33   22 o   55.144   4.4436   31.902   4.8387   31.902   4.8387  ?   ?    55.144   4.4436  ?   ?  0.000000 0.000000 
1 1 1    0   33   23 o   20.391   9.7737   6.9716   4.5557   6.9716   4.5557  ?   ?    20.391   9.7737  ?   ?  0.000000 0.000000 
1 1 1    0   33   24 o   14.475   8.7432   3.1277   4.5300   3.1277   4.5300  ?   ?    14.475   8.7432  ?   ?  0.000000 0.000000 
1 1 1    0   33   25 o   49.965   5.0606   27.021   4.9633   27.021   4.9633  ?   ?    49.965   5.0606  ?   ?  0.000000 0.000000 
1 1 1    0   34    0 f   17.118   7.7003  -0.6798   4.3967   7.4817   9.9692  -2.6506   4.8989   23.410   13.491   10.826   7.4271 0.000000 0.000000 
1 1 1    0   34    1 o   48.404   6.3796   23.557   4.1833   22.203   4.5760   30.445   10.321   46.097   5.0705   50.712   11.708 0.000000 0.000000 
1 1 1    0   34    2 o   57.857   3.1076   34.331   3.5489   32.748   5.0717   35.850   4.9676   56.477   4.5476   59.236   4.2366 0.000000 0.000000 
1 1 1    0   34    3 o   40.531   3.9730   16.943   3.1334   18.298   4.7603   15.907   4.1622   41.953   5.7878   39.110   5.4442 0.000000 0.000000 
1 1 1    0   34    4 o   53.643   3.3972   30.800   3.4248   24.926   5.3331   34.923   4.4679   48.721   5.5994   58.565   3.8484 0.000000 0.000000 
1 1 1    0   34    5 o   55.546   3.3035   31.793   3.6137   33.038   5.0460   30.483   5.1777   56.743   4.5018   54.350   4.8359 0.000000 0.000000 
1 1 1    0   34    6 o   87.433   2.7574   76.483   4.7443   72.122   6.1791   82.746   7.4050   84.470   3.6726   90.396   4.1142 0.000000 0.000000 
1 1 1    0   34    7 o   20.494   6.5550   5.7930   2.8339   8.3841   4.7359   4.3478   3.5369   24.091   9.9531   16.897   8.5328 0.000000 0.000000 
1 1 1    0   34    8 o   87.151   2.3272   76.087   3.9419   79.145   6.3782   74.197   5.0140   88.480   3.6174   85.821   2.9287 0.000000 0.000000 
1 1 1    0   34    9 o   63.950   2.9066   41.532   3.6655   43.617   5.5331   39.902   4.8932   65.338   4.2716   62.562   3.9429 0.000000 0.000000 
1 1 1    0   34   10 o   59.189   2.8931   36.848   2.9745   33.679   5.6480   38.064   3.4991   57.013   5.0275   61.365   2.8644 0.000000 0.000000 
1 1 1    0   34   11 o   52.049   3.3166   30.981   2.8492   22.379   5.3068   34.464   3.3772   45.747   5.9613   58.351   2.9092 0.000000 0.000000 
1 1 1    0   34   12 o   51.448   3.1663   25.773   2.6945   30.448   5.8199   24.498   3.0399   53.849   5.5077   49.047   3.1250 0.000000 0.000000 
1 1 1    0   34   13 o   14.363   9.1532   1.3783   5.6292   1.3783   5.6292  ?   ?    14.363   9.1532  ?   ?  0.000000 0.000000 
1 1 1    0   34   14 o   21.254   5.6217   6.1369   2.1808   7.0405   3.4903   5.5582   2.7932   22.488   8.3731   20.020   7.5036 0.000000 0.000000 
1 1 1    0   34   15 o   14.502   5.9090   2.9652   2.7652   1.8189   4.2351   3.8169   3.6507   13.321   8.2426   15.683   8.4691 0.000000 0.000000 
1 1 1    0   34   16 o   18.646   7.2713   5.4136   3.4932   1.6978   9.5983   5.9809   3.7504   17.590   11.495   19.703   8.9084 0.000000 0.000000 
1 1 1    0   34   17 f   13.432   5.4840   1.5058   2.8231  -3.1731   4.3921   4.7998   3.6852   9.5397   6.6560   17.324   8.7176 0.000000 0.000000 
1 1 1    0   34   18 o   43.275   4.0560   19.436   3.3537   24.089   5.4572   16.613   4.2511   47.055   5.9531   39.494   5.5105 0.000000 0.000000 
1 1 1    0   34   19 o   10.144   4.8607  -1.1731   2.8086  -2.5251   4.2903  -0.1592   3.7153   9.6967   6.7355   10.591   7.0098 0.000000 0.000000 
1 1 1    0   34   20 o   14.493   5.7173   2.0884   2.5237   6.1078   4.2743  -0.0628   3.1270   19.185   9.4314   9.7997   6.4651 0.000000 0.000000 
1 1 1    0   34   21 o   64.923   4.1574   43.824   5.3528   43.824   5.3528  ?   ?    64.923   4.1574  ?   ?  0.000000 0.000000 
1 1 1    0   34   22 o   32.898   13.580   18.551   8.8182   18.551   8.8182  ?   ?    32.898   13.580  ?   ?  0.000000 0.000000 
1 1 1    0   34   23 o   38.523   6.6807   17.042   4.7216   17.042   4.7216  ?   ?    38.523   6.6807  ?   ?  0.000000 0.000000 
1 1 1    0   34   24 o   41.961   7.5013   21.000   5.7315   21.000   5.7315  ?   ?    41.961   7.5013  ?   ?  0.000000 0.000000 
1 1 1    0   35    0 -  113.908   3.7171  132.374   8.1047  127.828   13.307  135.054   10.219  112.122   5.9699  115.693   4.4304 0.000000 0.000000 
1 1 1    0   35    1 o   61.590   4.8763   39.149   4.4576   38.851   4.9181   40.516   10.551   61.710   4.0198   61.471   8.8855 0.000000 0.000000 
1 1 1    0   35    2 o   52.931   3.1631   28.870   3.3017   29.725   4.7038   28.041   4.6355   53.732   4.4357   52.130   4.5107 0.000000 0.000000 
1 1 1    0   35    3 o   48.591   3.3454   25.203   3.0770   18.823   4.4510   31.044   4.2586   42.078   5.4340   55.105   3.9035 0.000000 0.000000 
1 1 1    0   35    4 o   28.239   5.6486   10.107   2.7969   8.0357   4.0806   11.943   3.8411   24.054   9.0891   32.424   6.7094 0.000000 0.000000 
1 1 1    0   35    5 o   25.521   6.5456   8.9022   3.0624   8.6900   4.3417   9.1123   4.3202   25.064   9.3410   25.978   9.1721 0.000000 0.000000 
1 1 1    0   35    6 o   19.060   6.2240   5.4437   2.5517   5.5127   4.1980   5.4033   3.2136   18.891   9.3369   19.229   8.2325 0.000000 0.000000 
1 1 1    0   35    7 o   65.558   2.4600   44.132   3.1601   39.902   4.7356   47.527   4.2429   62.570   3.8136   68.545   3.1087 0.000000 0.000000 
1 1 1    0   35    8 o   58.620   2.5188   35.532   2.8379   32.687   4.5054   37.403   3.6540   56.474   4.0301   60.767   3.0224 0.000000 0.000000 
1 1 1    0   35    9 o   67.715   2.3137   47.485   2.9719   43.024   4.8776   50.118   3.7480   64.956   3.7812   70.475   2.6674 0.000000 0.000000 
1 1 1    0   35   10 o   31.722   5.0326   13.320   2.2897   9.1142   4.4325   14.851   2.6741   25.585   9.4027   37.860   3.5915 0.000000 0.000000 
1 1 1    0   35   12 o   45.146   6.3540   19.407   3.1225   29.383   10.072   18.346   3.2843   48.281   12.070   42.012   3.9748 0.000000 0.000000 
1 1 1    0   35   13 o   44.328   3.1992   17.993   2.5863   31.347   4.6222   11.907   3.1206   55.051   4.2480   33.604   4.7847 0.000000 0.000000 
1 1 1    0   35   14 o   23.304   9.3079   7.9542   4.1839   7.9542   4.1839  ?   ?    23.304   9.3079  ?   ?  0.000000 0.000000 
1 1 1    0   35   15 o   11.600   5.2614   0.7640   2.6453   0.5214   4.2168   0.9215   3.3968   11.897   7.7124   11.303   7.1588 0.000000 0.000000 
1 1 1    0   35   16 o   19.277   6.3139   5.2912   2.7156   8.4782   4.4808   3.4409   3.4141   23.745   9.6590   14.809   8.1342 0.000000 0.000000 
1 1 1    0   35   17 o   76.007   3.9226   59.351   5.9292   59.351   5.9292  ?   ?    76.007   3.9226  ?   ?  0.000000 0.000000 
1 1 1    0   35   18 o   66.331   4.1950   45.610   5.5194   45.610   5.5194  ?   ?    66.331   4.1950  ?   ?  0.000000 0.000000 
1 1 1    0   35   19 o   44.009   5.4853   21.142   4.7054   21.142   4.7054  ?   ?    44.009   5.4853  ?   ?  0.000000 0.000000 
1 1 1    0   35   20 o   19.961   9.5769   6.6588   4.3751   6.6588   4.3751  ?   ?    19.961   9.5769  ?   ?  0.000000 0.000000 
1 1 1    0   35   21 o   49.693   5.1261   26.680   4.9973   26.680   4.9973  ?   ?    49.693   5.1261  ?   ?  0.000000 0.000000 
1 1 1    0   35   22 o   45.266   5.4998   22.604   4.8572   22.604   4.8572  ?   ?    45.266   5.4998  ?   ?  0.000000 0.000000 
1 1 1    0   36    0 o   68.430   4.3085   49.856   4.8831   45.849   9.8285   51.170   5.6266   65.838   7.6389   71.022   3.9875 0.000000 0.000000 
1 1 1    0   36    1 o   11.359   5.1674   0.3278   2.6094   1.4254   3.8453  -0.6090   3.5525   12.570   7.8165   10.148   6.7609 0.000000 0.000000 
1 1 1    0   36    2 o   31.931   5.1552   11.945   2.8530   8.9087   3.9468   15.268   4.1289   26.019   8.5731   37.843   5.7278 0.000000 0.000000 
1 1 1    0   36    3 o   14.477   5.9106   2.8601   2.7156   3.4787   4.0261   2.3437   3.6784   15.405   8.6831   13.549   8.0214 0.000000 0.000000 
1 1 1    0   36    4 o   14.257   5.7830   2.8568   2.5726   3.1164   3.7721   2.6309   3.5176   14.707   8.3625   13.807   7.9899 0.000000 0.000000 
1 1 1    0   36    5 o   53.389   3.0403   29.062   3.1830   26.267   4.2113   32.785   4.8612   50.404   4.2352   56.375   4.3630 0.000000 0.000000 
1 1 1    0   36    6 o   23.440   5.5940   7.0042   2.2995   8.8870   3.7533   5.8727   2.9096   26.233   8.1833   20.647   7.6292 0.000000 0.000000 
1 1 1    0   36    7 o   15.066   5.3484   3.4820   1.9417   3.3775   2.5364   3.6300   3.0179   14.828   7.2692   15.304   7.8472 0.000000 0.000000 
1 1 1    0   36    9 o   59.664   4.2320   30.806   2.9023   47.109   10.199   29.369   3.0274   65.542   7.9765   53.786   2.8309 0.000000 0.000000 
1 1 1    0   36   10 o   57.138   4.3586   27.301   2.6761   45.082   10.251   26.000   2.7723   63.690   8.2696   50.587   2.7573 0.000000 0.000000 
1 1 1    0   36   11 o   41.559   6.7967   19.490   2.8368   22.528   9.2850   19.177   2.9793   39.996   13.135   43.122   3.4993 0.000000 0.000000 
1 1 1    0   36   12 o   80.024   3.6500   65.328   5.8157   65.328   5.8157  ?   ?    80.024   3.6500  ?   ?  0.000000 0.000000 
1 1 1    0   36   13 o   46.387   2.9705   19.569   2.5223   33.231   4.6454   13.857   3.0036   56.642   4.1451   36.132   4.2559 0.000000 0.000000 
1 1 1    0   36   14 o   25.795   9.0192   9.2543   4.2032   9.2543   4.2032  ?   ?    25.795   9.0192  ?   ?  0.000000 0.000000 
1 1 1    0   36   15 o   32.229   14.393   18.135   9.7902   18.135   9.7902  ?   ?    32.229   14.393  ?   ?  0.000000 0.000000 
1 1 1    0   36   16 o   34.394   7.6589   14.209   4.5962   14.209   4.5962  ?   ?    34.394   7.6589  ?   ?  0.000000 0.000000 
1 1 1    0   36   17 o   22.873   10.537   8.7478   5.2577   8.7478   5.2577  ?   ?    22.873   10.537  ?   ?  0.000000 0.000000 
1 1 1    0   36   18 o   45.165   5.4839   22.239   4.8325   22.239   4.8325  ?   ?    45.165   5.4839  ?   ?  0.000000 0.000000 
1 1 1    0   36   19 o   58.973   4.4202   36.624   5.1553   36.624   5.1553  ?   ?    58.973   4.4202  ?   ?  0.000000 0.000000 
1 1 1    0   36   20 o   54.899   4.6343   32.013   5.0186   32.013   5.0186  ?   ?    54.899   4.6343  ?   ?  0.000000 0.000000 
1 1 1    0   37    0 -   10.839   5.2560  -0.5603   2.5930 -12.1881   8.6583   0.5853   2.7177   11.537   8.3285   10.142   6.4139 0.000000 0.000000 
1 1 1    0   37    1 o   8.7344   4.2490  -1.9229   2.3230  -2.9323   3.2467  -0.8642   3.3251   7.9424   5.5929   9.5264   6.3980 0.000000 0.000000 
1 1 1    0   37    2 o   47.460   2.9805   23.352   2.7761   20.876   3.8462   26.045   4.0109   44.709   4.3783   50.211   4.0453 0.000000 0.000000 
1 1 1    0   37    3 o   22.054   8.6463   0.0000   0.0000  ?   ?    6.9756   3.6357  ?   ?    22.054   8.6463 0.000000 0.000000 
1 1 1    0   37    4 f   24.892   7.0119   9.7389   3.1662   4.8439   10.046   10.279   3.3362   19.942   12.496   29.842   6.3645 0.000000 0.000000 
1 1 1    0   37    5 o   69.635   4.1663   42.820   4.6547   66.504   11.088   37.754   5.1285   78.786   7.1477   60.484   4.2827 0.000000 0.000000 
1 1 1    0   37    6 o   61.150   4.3855   34.115   3.3171   47.864   10.506   32.593   3.4960   65.725   8.2013   56.575   3.1094 0.000000 0.000000 
1 1 1    0   37    7 o   57.474   5.2735   32.734   4.1272   40.913   10.858   31.353   4.4622   59.844   9.7201   55.104   4.0939 0.000000 0.000000 
1 1 1    0   37    8 o   60.576   4.4033   35.137   3.6942   43.694   10.366   33.891   3.9538   63.589   8.0984   57.562   3.4603 0.000000 0.000000 
1 1 1    0   37    9 o   17.513   7.0493   3.6363   2.2103   5.4994   9.4512   3.5285   2.2733   19.776   12.276   15.251   6.9340 0.000000 0.000000 
1 1 1    0   37   11 o   94.898   3.5887   91.856   6.7901   91.856   6.7901  ?   ?    94.898   3.5887  ?   ?  0.000000 0.000000 
1 1 1    0   37   12 o   56.689   4.1597   33.348   4.6656   33.348   4.6656  ?   ?    56.689   4.1597  ?   ?  0.000000 0.000000 
1 1 1    0   37   13 o   31.536   7.9413   12.294   4.3262   12.294   4.3262  ?   ?    31.536   7.9413  ?   ?  0.000000 0.000000 
1 1 1    0   37   14 o   14.554   8.6109   3.1303   4.2343   3.1303   4.2343  ?   ?    14.554   8.6109  ?   ?  0.000000 0.000000 
1 1 1    0   37   15 o   15.498   8.5823   3.9380   3.8409   3.9380   3.8409  ?   ?    15.498   8.5823  ?   ?  0.000000 0.000000 
1 1 1    0   37   16 o   13.220   8.2600   1.9759   4.3497   1.9759   4.3497  ?   ?    13.220   8.2600  ?   ?  0.000000 0.000000 
1 1 1    0   37   17 o   15.513   9.1801   3.8847   4.8145   3.8847   4.8145  ?   ?    15.513   9.1801  ?   ?  0.000000 0.000000 
1 1 1    0   37   18 o   35.698   7.1107   15.123   4.5140   15.123   4.5140  ?   ?    35.698   7.1107  ?   ?  0.000000 0.000000 
1 1 1    0   37   19 o   14.863   8.8162   3.6897   4.4578   3.6897   4.4578  ?   ?    14.863   8.8162  ?   ?  0.000000 0.000000 
1 1 1    0   38    0 o   16.670   10.830   0.8562   8.3769   0.8562   8.3769  ?   ?    16.670   10.830  ?   ?  0.000000 0.000000 
1 1 1    0   38    1 o   23.006   8.6962   7.2046   5.7195   15.513   9.3042   2.1575   7.2515   29.936   14.005   16.075   10.313 0.000000 0.000000 
1 1 1    0   38    2 o   14.306   6.8776  -2.0436   5.7543  -7.4050   9.7454   0.8262   7.1300   13.571   9.5903   15.041   9.8605 0.000000 0.000000 
1 1 1    0   38    3 o   12.643   7.4978   0.0000   0.0000  ?   ?    2.1199   3.2231  ?   ?    12.643   7.4978 0.000000 0.000000 
1 1 1    0   38    4 o   49.516   6.2461   28.154   3.4361   28.430   9.6623   28.114   3.6765   46.740   11.977   52.291   3.5486 0.000000 0.000000 
1 1 1    0   38    5 o   42.416   7.4546   25.976   4.2294   18.500   9.5280   27.810   4.7199   33.354   14.164   51.479   4.6561 0.000000 0.000000 
1 1 1    0   38    6 o   13.404   6.4914   0.4578   2.4985   1.3429   9.9244   0.3980   2.5816   17.290   11.448   9.5185   6.1228 0.000000 0.000000 
1 1 1    0   38    7 o   46.414   6.3180   21.463   3.9017   31.820   10.065   19.631   4.2326   50.026   11.577   42.801   5.0637 0.000000 0.000000 
1 1 1    0   38    8 o   31.461   7.8125   14.338   3.9871   14.164   9.4576   14.375   4.3969   27.692   13.960   35.231   7.0184 0.000000 0.000000 
1 1 1    0   38    9 o   15.526   10.484  -0.8153   9.1507  -0.8153   9.1507  ?   ?    15.526   10.484  ?   ?  0.000000 0.000000 
1 1 1    0   38   10 o   73.794   4.2946   56.407   6.2936   56.407   6.2936  ?   ?    73.794   4.2946  ?   ?  0.000000 0.000000 
1 1 1    0   38   11 o   21.944   9.2313   7.4401   4.0553   7.4401   4.0553  ?   ?    21.944   9.2313  ?   ?  0.000000 0.000000 
1 1 1    0   38   12 o   11.507   7.5310   0.4049   4.1383   0.4049   4.1383  ?   ?    11.507   7.5310  ?   ?  0.000000 0.000000 
1 1 1    0   38   13 o   9.8016   6.7506  -1.8341   4.1270  -1.8341   4.1270  ?   ?    9.8016   6.7506  ?   ?  0.000000 0.000000 
1 1 1    0   38   14 o   15.155   8.4678   3.7794   3.7850   3.7794   3.7850  ?   ?    15.155   8.4678  ?   ?  0.000000 0.000000 
1 1 1    0   38   15 o   13.944   8.5072   2.7510   4.3855   2.7510   4.3855  ?   ?    13.944   8.5072  ?   ?  0.000000 0.000000 
1 1 1    0   38   16 o   13.617   8.3249   2.5954   4.2186   2.5954   4.2186  ?   ?    13.617   8.3249  ?   ?  0.000000 0.000000 
1 1 1    0   39    0 -   62.176   6.9266   41.245   8.4281   41.245   8.4281  ?   ?    62.176   6.9266  ?   ?  0.000000 0.000000 
1 1 1    0   39    1 o   16.399   7.3630   1.5363   5.1298   6.7527   8.0380  -2.0482   6.6632   20.038   11.860   12.760   8.7290 0.000000 0.000000 
1 1 1    0   39    2 o   28.864   13.310   14.509   8.3897   14.509   8.3897  ?   ?    28.864   13.310  ?   ?  0.000000 0.000000 
1 1 1    0   39    3 o   25.340   12.011   11.037   6.8614   11.037   6.8614  ?   ?    25.340   12.011  ?   ?  0.000000 0.000000 
1 1 1    0   39    4 o   14.311   9.9302  -3.4620   9.2019  -3.4620   9.2019  ?   ?    14.311   9.9302  ?   ?  0.000000 0.000000 
1 1 1    0   39    5 o   16.761   11.070   1.7022   9.2019   1.7022   9.2019  ?   ?    16.761   11.070  ?   ?  0.000000 0.000000 
1 1 1    0   39    6 o   35.582   14.526   21.518   10.123   21.518   10.123  ?   ?    35.582   14.526  ?   ?  0.000000 0.000000 
1 1 1    0   39    7 o   19.864   12.404   6.4714   9.7902   6.4714   9.7902  ?   ?    19.864   12.404  ?   ?  0.000000 0.000000 
1 1 1    0   39    8 o   19.329   11.957   6.1874   8.9077   6.1874   8.9077  ?   ?    19.329   11.957  ?   ?  0.000000 0.000000 
1 1 1    0   39    9 o   36.780   5.8200   14.941   4.0250   14.941   4.0250  ?   ?    36.780   5.8200  ?   ?  0.000000 0.000000 
1 1 1    0   39   10 o   22.497   9.0842   7.6887   3.9721   7.6887   3.9721  ?   ?    22.497   9.0842  ?   ?  0.000000 0.000000 
1 1 1    0   39   11 o   56.921   4.2886   33.990   4.8272   33.990   4.8272  ?   ?    56.921   4.2886  ?   ?  0.000000 0.000000 
1 1 1    0   39   12 f   23.960   9.2487   8.6832   4.1850   8.6832   4.1850  ?   ?    23.960   9.2487  ?   ?  0.000000 0.000000 
1 1 1    0   39   13 o   19.556   9.4649   6.5365   4.2825   6.5365   4.2825  ?   ?    19.556   9.4649  ?   ?  0.000000 0.000000 
1 1 1    0   39   14 f   16.400   10.967   2.3826   9.5600   2.3826   9.5600  ?   ?    16.400   10.967  ?   ?  0.000000 0.000000 
1 1 1    0   40    4 o   18.199   11.112   5.3651   7.4945   5.3651   7.4945  ?   ?    18.199   11.112  ?   ?  0.000000 0.000000 
1 1 1    0   40    5 o   21.824   12.806   9.2466   9.2402   9.2466   9.2402  ?   ?    21.824   12.806  ?   ?  0.000000 0.000000 
1 1 1    0   40    6 o   17.646   11.575   3.3610   9.8413   3.3610   9.8413  ?   ?    17.646   11.575  ?   ?  0.000000 0.000000 
1 1 1    0   40    7 o   16.523   11.045   1.7176   9.6751   1.7176   9.6751  ?   ?    16.523   11.045  ?   ?  0.000000 0.000000 
1 1 1    0   40    8 o   26.921   8.2789   9.7601   3.8888   9.7601   3.8888  ?   ?    26.921   8.2789  ?   ?  0.000000 0.000000 
1 1 1    0   40    9 o   28.095   7.8230   10.213   3.7986   10.213   3.7986  ?   ?    28.095   7.8230  ?   ?  0.000000 0.000000 
1 1 1    0   40   10 o   53.884   4.3837   30.707   4.6634   30.707   4.6634  ?   ?    53.884   4.3837  ?   ?  0.000000 0.000000 
1 1 1    0   40   11 o   28.415   8.4081   10.908   4.1499   10.908   4.1499  ?   ?    28.415   8.4081  ?   ?  0.000000 0.000000 
1 1 1    1    0    2 o  239.579   3.6385  575.127   17.416  576.291   24.675  573.972   24.586  239.820   5.1498  239.337   5.1415 0.000000 0.000000 
1 1 1    1    0    3 o  155.498   2.3800  242.186   7.3939  241.380   10.423  243.003   10.490  155.237   3.3607  155.758   3.3709 0.000000 0.000000 
1 1 1    1    0    4 o  276.044   4.2033  763.509   23.182  764.548   32.782  762.469   32.787  276.233   5.9398  275.856   5.9490 0.000000 0.000000 
1 1 1    1    0    5 o  588.235   8.9283  3472.31  104.930  3471.31  148.362  3473.31  148.426  588.151   12.626  588.320   12.627 0.000000 0.000000 
1 1 1    1    0    6 o  144.786   3.1750  210.253   9.1736  208.145   12.872  212.429   13.077  144.048   4.4776  145.524   4.5026 0.000000 0.000000 
1 1 1    1    0    7 o  387.035   5.8754  1501.18   45.432  1495.46   64.010  1506.98   64.494  386.293   8.2936  387.776   8.3244 0.000000 0.000000 
1 1 1    1    0    8 o  343.441   5.2333  1182.04   35.906  1192.92   51.204  1171.50   50.365  344.996   7.4286  341.886   7.3734 0.000000 0.000000 
1 1 1    1    0    9 o  174.445   3.2709  309.180   10.991  321.659   13.987  289.037   17.771  179.184   3.9071  169.706   5.2468 0.000000 0.000000 
1 1 1    1    0   10 o  194.096   3.6727  377.638   13.401  377.212   16.389  378.497   23.276  194.028   4.2279  194.164   6.0067 0.000000 0.000000 
1 1 1    1    0   11 o  235.834   4.1965  555.209   16.981  552.654   19.516  563.174   34.454  234.906   4.1569  236.762   7.2913 0.000000 0.000000 
1 1 1    1    0   12 o  120.306   2.2704  144.962   4.7285  144.832   5.4636  145.350   9.4385  120.272   2.2732  120.340   3.9308 0.000000 0.000000 
1 1 1    1    0   13 o  537.322   10.029  2914.85  101.888  2934.24  125.618  2877.58  174.189  540.513   11.632  534.132   16.340 0.000000 0.000000 
1 1 1    1    0   14 o  202.490   3.8663  410.116   14.675  408.176   17.882  414.115   25.681  201.852   4.4343  203.128   6.3349 0.000000 0.000000 
1 1 1    1    0   15 o  138.871   2.6505  188.586   6.1890  184.695   7.0216  202.134   13.103  135.821   2.5870  141.921   4.6269 0.000000 0.000000 
1 1 1    1    0   16 o  421.313   9.0755  1779.92   76.393  1779.92   76.393  ?   ?   421.313   9.0755  ?   ?  0.000000 0.000000 
1 1 1    1    0   17 o  195.534   3.5567  382.803   13.899  382.803   13.899  ?   ?   195.534   3.5567  ?   ?  0.000000 0.000000 
1 1 1    1    0   18 o  424.152   6.4639  1801.70   54.805  1801.70   54.805  ?   ?   424.152   6.4639  ?   ?  0.000000 0.000000 
1 1 1    1    0   19 o  273.380   4.2329  748.206   23.131  748.206   23.131  ?   ?   273.380   4.2329  ?   ?  0.000000 0.000000 
1 1 1    1    0   20 o   57.394   2.5894   33.148   2.9594   33.148   2.9594  ?   ?    57.394   2.5894  ?   ?  0.000000 0.000000 
1 1 1    1    0   21 o   90.911   2.1575   82.802   3.9179   82.802   3.9179  ?   ?    90.911   2.1575  ?   ?  0.000000 0.000000 
1 1 1    1    0   22 o   52.953   2.6508   28.258   2.7924   28.258   2.7924  ?   ?    52.953   2.6508  ?   ?  0.000000 0.000000 
1 1 1    1    0   23 o  371.253   8.0589  1385.33   59.775  1385.33   59.775  ?   ?   371.253   8.0589  ?   ?  0.000000 0.000000 
1 1 1    1    0   24 o   38.015   3.3417   14.795   2.5034   14.795   2.5034  ?   ?    38.015   3.3417  ?   ?  0.000000 0.000000 
1 1 1    1    0   25 o  169.503   3.2412  287.874   10.979  287.874   10.979  ?   ?   169.503   3.2412  ?   ?  0.000000 0.000000 
1 1 1    1    0   26 o   57.836   2.9618   33.739   3.4070   33.739   3.4070  ?   ?    57.836   2.9618  ?   ?  0.000000 0.000000 
1 1 1    1    0   27 o   96.121   3.1423   92.784   6.0267   92.784   6.0267  ?   ?    96.121   3.1423  ?   ?  0.000000 0.000000 
1 1 1    1    0   28 o  156.619   3.7768  246.163   11.815  246.163   11.815  ?   ?   156.619   3.7768  ?   ?  0.000000 0.000000 
1 1 1    1    0   29 o  204.002   3.8122  417.453   15.542  417.453   15.542  ?   ?   204.002   3.8122  ?   ?  0.000000 0.000000 
1 1 1    1    0   30 o   85.032   2.2637   72.513   3.8437   72.513   3.8437  ?   ?    85.032   2.2637  ?   ?  0.000000 0.000000 
1 1 1    1    0   31 o   93.075   2.2875   86.866   4.2525   86.866   4.2525  ?   ?    93.075   2.2875  ?   ?  0.000000 0.000000 
1 1 1    1    0   32 o   69.829   2.4572   49.005   3.4224   49.005   3.4224  ?   ?    69.829   2.4572  ?   ?  0.000000 0.000000 
1 1 1    1    0   33 o   45.283   4.9831   21.365   4.4176   21.365   4.4176  ?   ?    45.283   4.9831  ?   ?  0.000000 0.000000 
1 1 1    1    0   34 o   65.702   2.4736   43.446   3.2404   43.446   3.2404  ?   ?    65.702   2.4736  ?   ?  0.000000 0.000000 
1 1 1    1    0   35 o  103.723   3.1021  108.319   6.4226  108.319   6.4226  ?   ?   103.723   3.1021  ?   ?  0.000000 0.000000 
1 1 1    1    0   36 o   40.997   3.2308   17.220   2.6168   17.220   2.6168  ?   ?    40.997   3.2308  ?   ?  0.000000 0.000000 
1 1 1    1    0   37 o   14.090   7.0987   3.0555   2.4447   3.0555   2.4447  ?   ?    14.090   7.0987  ?   ?  0.000000 0.000000 
1 1 1    1    0   38 o   22.886   8.9334   7.5641   3.8877   7.5641   3.8877  ?   ?    22.886   8.9334  ?   ?  0.000000 0.000000 
1 1 1    1    0   39 o   62.854   3.5182   40.483   4.3937   40.483   4.3937  ?   ?    62.854   3.5182  ?   ?  0.000000 0.000000 
1 1 1    1    1    2 o  332.993   3.8427  1113.41   25.464  1076.54   37.593  1144.66   34.613  327.860   5.7332  338.126   5.1183 -10.26517 7.685458 
1 1 1    1    1    3 o  170.664   1.8364  290.321   6.2511  304.552   9.2625  278.418   8.4712  174.490   2.6542  166.837   2.5387 7.652618 3.672855 
1 1 1    1    1    4 o  472.762   5.0598  2238.07   47.831  2209.70   66.785  2267.94   68.535  469.693   7.1094  475.832   7.2016 -6.139465 10.11965 
1 1 1    1    1    5 o  357.877   3.8321  1281.72   27.428  1278.08   38.676  1285.41   38.902  357.366   5.4113  358.388   5.4274 -1.022186 7.664107 
1 1 1    1    1    6 o  276.301   3.8332  763.483   20.731  761.770   26.689  766.088   32.916  275.929   4.8362  276.673   5.9486 -0.7434387 7.666459 
1 1 1    1    1    7 o   90.830   1.0864   83.131   1.9319   79.305   3.0236   85.770   2.5115   89.050   1.6977   92.610   1.3559 -3.559845 2.172711 
1 1 1    1    1    8 o  221.516   2.4628  494.037   10.677  475.054   16.767  506.987   13.848  217.904   3.8474  225.129   3.0757 -7.224487 4.925671 
1 1 1    1    1    9 o  280.314   3.4885  786.157   19.544  770.210   27.049  803.579   28.271  277.346   4.8764  283.282   4.9900 -5.935638 6.977044 
1 1 1    1    1   10 o  131.477   1.5928  173.340   4.1596  169.092   6.2177  176.781   5.5963  130.012   2.3912  132.941   2.1048 -2.928696 3.185591 
1 1 1    1    1   11 o  131.148   1.4801  172.001   3.8815  169.742   5.4227  174.374   5.5585  130.266   2.0814  132.031   2.1050 -1.765228 2.960265 
1 1 1    1    1   12 o  206.259   2.5944  425.623   10.699  419.534   14.914  432.081   15.358  204.741   3.6421  207.777   3.6958 -3.036362 5.188768 
1 1 1    1    1   13 o  357.125   4.4383  1277.03   31.691  1257.73   44.152  1297.54   45.514  354.348   6.2300  359.902   6.3231 -5.554016 8.876624 
1 1 1    1    1   14 o  320.825   4.4772  1028.62   28.063  1020.78   35.957  1040.86   44.887  319.311   5.6303  322.338   6.9628 -3.026672 8.954381 
1 1 1    1    1   15 o  178.095   1.9847  317.267   7.0693  317.002   9.9953  317.532   9.9999  178.021   2.8073  178.170   2.8063 -0.1486053 3.969415 
1 1 1    1    1   16 o  287.851   4.0400  821.847   22.522  859.570   37.155  799.934   28.318  292.989   6.3407  282.714   5.0083 10.27551 8.080051 
1 1 1    1    1   17 o  231.656   2.6340  534.443   11.752  546.057   19.546  527.866   14.708  233.603   4.1835  229.710   3.2014 3.893097 5.267903 
1 1 1    1    1   18 o  292.754   3.4399  857.393   19.923  860.601   30.528  855.014   26.293  293.211   5.2059  292.296   4.4977 0.9157104 6.879744 
1 1 1    1    1   19 o  164.627   2.0570  271.972   6.7361  262.110   9.9573  280.295   9.1469  161.863   3.0758  167.391   2.7322 -5.528229 4.114061 
1 1 1    1    1   20 o  412.432   5.1430  1705.73   42.415  1727.06   60.705  1685.40   59.288  414.942   7.3149  409.922   7.2316 5.020905 10.28609 
1 1 1    1    1   21 o  351.096   3.8099  1234.91   26.746  1250.91   38.342  1219.74   37.327  353.305   5.4262  348.886   5.3495 4.419037 7.619750 
1 1 1    1    1   22 o  291.087   3.9103  842.421   21.208  830.331   25.600  868.871   37.865  287.917   4.4458  294.257   6.4339 -6.340454 7.820515 
1 1 1    1    1   23 o  136.571   2.3935  186.399   6.5281  180.444   8.9450  193.186   9.5489  134.244   3.3316  138.897   3.4374 -4.653107 4.787002 
1 1 1    1    1   24 o  130.105   1.7867  168.964   4.5861  172.201   7.1267  166.676   5.9915  131.157   2.7169  129.054   2.3213 2.102859 3.573498 
1 1 1    1    1   25 o  173.783   2.4778  301.138   8.0624  306.798   14.221  298.457   9.7873  174.921   4.0650  172.646   2.8345 2.275040 4.955667 
1 1 1    1    1   26 o  164.661   1.9396  271.489   6.3871  272.943   9.0945  270.073   8.9721  165.095   2.7543  164.227   2.7316 0.8683777 3.879174 
1 1 1    1    1   27 o   69.339   2.0755   47.223   2.8010   52.162   4.6098   44.331   3.5267   72.146   3.1948   66.533   2.6503 5.613373 4.151037 
1 1 1    1    1   28 o  174.333   2.2006  304.308   7.5866  307.013   11.657  302.320   9.9926  174.973   3.3310  173.693   2.8765 1.280930 4.401110 
1 1 1    1    1   29 o   41.449   3.2935   18.277   2.5704   13.461   4.0315   21.575   3.3364   36.534   5.5176   46.365   3.5980 -9.831429 6.587064 
1 1 1    1    1   30 o  148.510   2.0074  221.607   5.9118  225.273   7.9004  216.944   8.9117  149.934   2.6346  147.086   3.0294 2.847458 4.014791 
1 1 1    1    1   31 o   79.054   2.0301   64.610   3.0438   69.619   3.8360   56.096   5.0013   83.360   2.3009   74.749   3.3454 8.610771 4.060241 
1 1 1    1    1   32 o   79.745   1.8172   64.236   2.8634   67.183   3.8194   60.454   4.3269   81.869   2.3326   77.622   2.7872 4.247047 3.634465 
1 1 1    1    1   33 o   57.385   2.5217   33.131   2.8521   33.216   4.4282   33.070   3.7285   57.417   3.8562   57.353   3.2505 0.6414795E-01 5.043399 
1 1 1    1    1   34 o   79.759   1.6488   63.854   2.6297   62.398   3.6938   65.350   3.7448   78.836   2.3427   80.682   2.3207 -1.845924 3.297564 
1 1 1    1    1   35 o   61.072   2.2646   38.201   2.7053   34.487   4.1677   40.905   3.5564   58.403   3.5681   63.742   2.7897 -5.338974 4.529198 
1 1 1    1    1   36 o   52.442   1.9081   27.777   1.9984   26.388   2.8495   29.121   2.8032   51.136   2.7862   53.748   2.6078 -2.612446 3.816229 
1 1 1    1    1   37 o   35.729   2.5951   13.050   1.8534   12.585   2.6235   13.513   2.6188   35.079   3.7394   36.379   3.5994 -1.300381 5.190216 
1 1 1    1    1   38 o   55.339   2.7852   31.585   3.0814   31.398   4.4093   31.764   4.3081   55.153   3.9973   55.525   3.8795 -0.3711014 5.570338 
1 1 1    1    1   39 o   21.245   4.9625   4.8822   2.5498   6.8602   3.6293   2.9543   3.5830   24.323   7.0517   18.167   6.9843 6.156353 9.925054 
1 1 1    1    2    0 o  212.625   3.9728  451.608   15.804  448.350   19.211  458.430   27.797  211.545   4.5453  213.706   6.5170 0.000000 0.000000 
1 1 1    1    2    1 o  317.137   4.3868  1006.60   27.223  1012.03   43.278  1003.04   35.019  317.787   6.8093  316.486   5.5325 1.301117 8.773544 
1 1 1    1    2    2 o  259.969   3.2156  676.352   16.718  681.715   23.833  671.156   23.457  260.983   4.5660  258.956   4.5291 2.027130 6.431265 
1 1 1    1    2    3 o  461.921   4.9426  2137.47   45.662  2138.84   64.621  2136.09   64.531  462.069   6.9926  461.773   6.9873 0.2961426 9.885291 
1 1 1    1    2    4 o  411.541   4.4061  1695.60   36.265  1691.32   51.155  1699.91   51.419  411.021   6.2230  412.061   6.2392 -1.040863 8.812106 
1 1 1    1    2    5 o  119.780   1.3616  143.357   3.1513  143.978   5.1794  142.992   3.9708  119.984   2.1584  119.575   1.6604 0.4090652 2.723136 
1 1 1    1    2    6 o  450.101   5.9197  2026.58   50.133  2036.35   87.295  2021.78   61.239  450.791   9.6824  449.411   6.8132 1.380341 11.83931 
1 1 1    1    2    7 o   52.382   0.8221   26.886   0.8202   29.225   1.4182   25.710   1.0054   54.059   1.3117   50.705   0.9914 3.354340 1.644234 
1 1 1    1    2    8 o  192.663   3.2968  371.536   10.187  371.399   22.701  371.570   11.399  192.596   5.8934  192.731   2.9571 -0.1352539 6.593699 
1 1 1    1    2    9 o  139.690   2.1919  193.866   6.0920  208.379   9.1998  182.533   8.1299  144.311   3.1875  135.070   3.0095 9.241547 4.383757 
1 1 1    1    2   10 o  413.987   4.5944  1715.96   36.753  1727.61   60.428  1709.12   46.302  414.962   7.2811  413.012   5.6054 1.949951 9.188852 
1 1 1    1    2   11 o  146.726   1.6891  215.484   4.8021  214.921   7.8250  215.824   6.0820  146.565   2.6695  146.887   2.0703 -0.3219299 3.378186 
1 1 1    1    2   12 o  349.239   3.7576  1221.71   26.246  1224.54   37.213  1218.92   37.021  349.640   5.3216  348.839   5.3064 0.8013000 7.515137 
1 1 1    1    2   13 o  190.404   2.7011  362.798   10.073  362.555   15.950  362.959   12.991  190.339   4.1899  190.468   3.4102 -0.1296234 5.402269 
1 1 1    1    2   14 o  450.242   5.2207  2034.83   46.665  2000.16   70.072  2062.45   62.554  446.733   7.8428  453.751   6.8930 -7.018127 10.44140 
1 1 1    1    2   15 o  247.585   3.1926  613.565   14.306  613.068   26.686  613.765   16.946  247.478   5.3916  247.693   3.4208 -0.2146454 6.385247 
1 1 1    1    2   16 o  173.850   2.1150  301.999   7.2695  304.487   11.181  300.177   9.5680  174.465   3.2042  173.234   2.7616 1.231430 4.230051 
1 1 1    1    2   17 o  336.456   3.7530  1134.09   24.486  1129.55   39.803  1136.85   31.058  335.871   5.9254  337.041   4.6075 -1.169525 7.505935 
1 1 1    1    2   18 o  472.423   5.5024  2227.85   51.180  2287.78   80.216  2186.70   66.467  477.671   8.3965  467.174   7.1137 10.49683 11.00484 
1 1 1    1    2   19 o  364.443   4.5555  1330.74   33.205  1329.21   46.912  1332.28   47.004  364.233   6.4399  364.652   6.4451 -0.4192200 9.111049 
1 1 1    1    2   20 o  402.371   5.6117  1627.43   44.349  1611.76   69.442  1638.22   57.633  400.591   8.6674  404.150   7.1302 -3.558960 11.22331 
1 1 1    1    2   21 o  255.949   3.2549  655.851   16.657  645.568   23.213  666.765   23.915  253.885   4.5716  258.014   4.6344 -4.128876 6.509823 
1 1 1    1    2   22 o  178.610   2.2314  318.949   7.8654  321.358   12.175  317.224   10.304  179.176   3.3976  178.044   2.8937 1.132278 4.462864 
1 1 1    1    2   23 o  204.628   2.4859  420.380   10.111  409.157   15.050  429.612   13.650  202.115   3.7231  207.142   3.2950 -5.026428 4.971745 
1 1 1    1    2   24 o  175.013   2.0241  306.575   7.0836  302.586   9.9072  310.748   10.132  173.850   2.8494  176.177   2.8755 -2.327194 4.048168 
1 1 1    1    2   25 o  132.321   1.6612  175.182   4.3950  177.813   6.3089  172.700   6.1262  133.285   2.3667  131.356   2.3319 1.928574 3.322476 
1 1 1    1    2   26 o   91.563   1.4765   83.882   2.7034   85.821   3.8582   82.012   3.7891   92.602   2.0832   90.524   2.0929 2.078545 2.952956 
1 1 1    1    2   27 o   96.909   1.6237   94.560   3.1288   85.568   4.5154  102.865   4.3394   92.445   2.4422  101.373   2.1403 -8.928307 3.247371 
1 1 1    1    2   28 o  145.107   1.7898  210.892   5.1940  211.715   7.3836  210.086   7.3077  145.386   2.5393  144.827   2.5229 0.5590363 3.579545 
1 1 1    1    2   29 o  232.408   3.0056  542.879   13.970  543.771   19.778  541.990   19.736  232.598   4.2515  232.217   4.2495 0.3806458 6.011146 
1 1 1    1    2   30 o   86.042   1.7137   73.653   2.9162   70.909   3.8177   77.496   4.5187   84.141   2.2686   87.943   2.5691 -3.801910 3.427362 
1 1 1    1    2   31 o  148.704   2.0173  220.196   5.8824  229.574   9.3696  214.095   7.5574  151.261   3.0972  146.147   2.5856 5.113693 4.034531 
1 1 1    1    2   32 o   77.340   2.0024   60.089   2.9426   59.819   5.0097   60.231   3.6359   77.165   3.2461   77.515   2.3453 -0.3505020 4.004710 
1 1 1    1    2   33 o   76.648   1.8832   58.602   2.8354   60.843   4.4877   57.114   3.6580   77.836   2.8828   75.460   2.4238 2.376022 3.766347 
1 1 1    1    2   34 o   58.479   2.0783   34.632   2.3982   35.898   3.1783   32.957   3.6544   59.761   2.6591   57.196   3.1947 2.565273 4.156547 
1 1 1    1    2   35 o   52.450   2.1112   27.966   2.1730   29.085   2.8462   26.402   3.3645   53.763   2.6470   51.137   3.2897 2.625515 4.222407 
1 1 1    1    2   36 o   32.075   2.8845   10.506   1.8452   11.475   2.6219   9.5554   2.5972   33.568   3.9054   30.583   4.2462 2.985624 5.769092 
1 1 1    1    2   37 o   44.959   2.1896   20.571   1.9637   18.967   2.7867   22.154   2.7677   43.185   3.2264   46.734   2.9611 -3.549175 4.379259 
1 1 1    1    2   38 o   32.706   3.6273   11.683   2.2412   8.6725   3.2251   14.494   3.1166   27.996   5.9400   37.416   4.1649 -9.419786 7.254677 
1 1 1    1    2   39 o   34.868   4.0061   13.405   2.6965   11.644   3.8960   15.024   3.7360   32.133   6.2864   37.603   4.9676 -5.470024 8.012241 
1 1 1    1    2   40 f   50.267   6.0427   0.0000   0.0000  ?   ?    28.232   6.0749  ?   ?    50.267   6.0427      ?      ? 
1 1 1    1    3    0 o  175.314   3.2716  309.542   10.862  312.666   13.423  303.616   18.487  176.675   3.8026  173.952   5.3248 0.000000 0.000000 
1 1 1    1    3    1 o  300.204   4.1544  901.572   24.403  898.239   31.385  906.667   38.807  299.545   5.2388  300.863   6.4492 -1.318420 8.308891 
1 1 1    1    3    2 o  394.739   4.5635  1561.08   35.678  1556.49   54.331  1564.56   47.309  394.187   6.8915  395.290   5.9841 -1.103058 9.126955 
1 1 1    1    3    3 o  424.542   4.6888  1806.66   38.603  1797.35   62.722  1812.33   48.979  423.589   7.4036  425.495   5.7555 -1.905182 9.377583 
1 1 1    1    3    4 o  137.612   1.5477  189.250   4.1176  189.958   6.7581  188.832   5.1927  137.814   2.4519  137.410   1.8895 0.4044952 3.095478 
1 1 1    1    3    5 f  213.012   2.6499  453.588   11.283  462.716   16.280  445.150   15.652  215.073   3.7847  210.952   3.7099 4.120377 5.299812 
1 1 1    1    3    6 o  384.755   4.8832  1478.38   33.825  1490.10   63.785  1473.79   39.897  385.725   8.2682  383.785   5.1978 1.939667 9.766317 
1 1 1    1    3    7 o  180.895   2.5742  309.327   8.5778  373.640   16.166  284.123   10.120  193.252   4.1825  168.539   3.0023 24.71294 5.148495 
1 1 1    1    3    8 o  477.272   8.0284  2249.64   55.562  2350.66  142.152  2231.42   60.364  482.582   14.728  471.962   6.3950 10.61942 16.05674 
1 1 1    1    3    9 o  375.491   4.3553  1415.64   32.462  1392.16   48.781  1434.31   43.489  372.635   6.5453  378.346   5.7473 -5.710663 8.710505 
1 1 1    1    3   10 o  222.066   2.8601  490.894   11.385  499.853   21.677  487.482   13.378  223.407   4.8514  220.726   3.0305 2.681641 5.720181 
1 1 1    1    3   11 o  191.156   2.4190  363.499   7.9402  370.025   16.155  361.420   9.1176  192.240   4.2017  190.072   2.3985 2.168350 4.838057 
1 1 1    1    3   12 o  347.359   4.3377  1198.46   25.762  1229.59   52.833  1188.75   29.508  350.109   7.5453  344.609   4.2814 5.499969 8.675352 
1 1 1    1    3   13 o  156.223   2.0797  241.281   5.7781  250.390   11.195  237.973   6.7463  158.198   3.5382  154.249   2.1868 3.948715 4.159428 
1 1 1    1    3   14 o  356.834   4.6920  1285.74   31.976  1239.70   53.409  1311.46   39.921  351.727   7.5924  361.942   5.5149 -10.21487 9.383929 
1 1 1    1    3   15 o  194.641   3.0426  379.076   11.844  381.213   16.812  376.970   16.689  195.186   4.3066  194.097   4.2991 1.088974 6.085115 
1 1 1    1    3   16 o  434.365   5.0438  1891.08   43.404  1882.38   65.996  1897.71   57.618  433.431   7.6132  435.298   6.6182 -1.867310 10.08764 
1 1 1    1    3   17 o  276.962   3.2555  768.695   17.880  759.628   27.023  775.756   23.846  275.493   4.9046  278.431   4.2822 -2.938263 6.510924 
1 1 1    1    3   18 o  383.705   4.9459  1447.72   33.389  1532.73   66.090  1418.59   38.689  390.961   8.4523  376.449   5.1386 14.51172 9.891745 
1 1 1    1    3   19 o  171.050   2.0509  287.841   6.6565  307.868   11.563  277.914   8.1408  175.416   3.2958  166.684   2.4420 8.732162 4.101882 
1 1 1    1    3   20 o  154.593   1.9808  239.793   6.0970  230.794   8.9592  247.555   8.3209  151.880   2.9494  157.306   2.6448 -5.426163 3.961601 
1 1 1    1    3   21 o  297.743   3.9859  890.197   22.468  883.771   38.522  893.510   27.659  296.812   6.4892  298.675   4.6303 -1.862976 7.971834 
1 1 1    1    3   22 o  160.255   2.1733  256.649   6.9584  265.178   10.125  249.015   9.5788  162.773   3.1103  157.737   3.0363 5.035461 4.346620 
1 1 1    1    3   23 o   84.836   1.4708   71.878   2.4930   67.815   3.4485   76.325   3.6081   82.329   2.0944   87.342   2.0655 -5.013145 2.941536 
1 1 1    1    3   24 o  110.004   1.5102  120.832   3.3178  125.726   4.8524  116.535   4.5467  112.090   2.1645  107.917   2.1066 4.172951 3.020385 
1 1 1    1    3   25 o  117.631   1.5727  138.405   3.6984  135.739   5.1424  141.261   5.3228  116.459   2.2078  118.803   2.2402 -2.343842 3.145307 
1 1 1    1    3   26 o  178.939   2.3840  320.868   8.5318  320.253   12.033  321.488   12.099  178.768   3.3656  179.111   3.3774 -0.3430786 4.768014 
1 1 1    1    3   27 o  139.979   1.7337  196.154   4.8530  193.969   6.7943  198.429   6.9343  139.184   2.4407  140.774   2.4629 -1.589569 3.467460 
1 1 1    1    3   28 o   18.450   4.1801   3.3544   1.7448   3.5217   2.4564   3.1840   2.4788   18.773   5.8873   18.127   5.9356 0.6462917 8.360122 
1 1 1    1    3   29 o   63.402   1.7462   40.266   2.2141   40.742   3.1401   39.796   3.1225   63.775   2.4618   63.029   2.4770 0.7454720 3.492314 
1 1 1    1    3   30 o  123.653   1.9175  153.222   4.7415  155.430   6.7619  151.086   6.6506  124.529   2.7150  122.777   2.7084 1.751854 3.834926 
1 1 1    1    3   31 f  135.209   1.7522  183.199   4.7379  184.066   6.7484  182.357   6.6535  135.523   2.4898  134.895   2.4662 0.6278229 3.504433 
1 1 1    1    3   32 o   56.404   2.0995   31.900   2.3313   31.719   3.0362   32.160   3.6390   56.229   2.6998   56.580   3.2159 -0.3509216 4.198915 
1 1 1    1    3   33 o   87.371   1.6363   76.554   2.8579   73.421   4.0229   79.747   4.0607   85.562   2.3509   89.181   2.2767 -3.618164 3.272598 
1 1 1    1    3   34 o   43.226   2.3841   18.781   2.0542   21.084   2.9899   16.723   2.8270   45.739   3.2685   40.714   3.4718 5.024479 4.768258 
1 1 1    1    3   35 o   50.383   2.3860   25.678   2.2928   25.558   3.8697   25.743   2.8462   50.213   3.8533   50.554   2.8150 -0.3410988 4.772016 
1 1 1    1    3   36 o   30.787   3.4726   9.8314   2.0696   11.881   3.0480   8.0785   2.8190   34.049   4.4759   27.524   5.3105 6.524496 6.945120 
1 1 1    1    3   37 o   44.069   2.3762   19.868   2.0740   20.456   2.7732   19.121   3.1243   44.875   3.0899   43.263   3.6108 1.612022 4.752388 
1 1 1    1    3   38 f   64.383   2.0100   42.045   2.5849   44.457   3.7702   39.905   3.5508   66.118   2.8511   62.648   2.8339 3.469891 4.019953 
1 1 1    1    3   39 o   43.433   4.0046   20.844   3.2963   22.053   4.1493   18.775   5.4271   45.771   4.5326   41.095   6.6032 4.676735 8.009166 
1 1 1    1    3   40 o   23.570   6.1939   6.3938   3.9028   4.6476   5.1720   8.7031   5.9476   21.160   8.3334   25.980   9.1657 -4.819225 12.38772 
1 1 1    1    4    0 o  125.302   2.3788  157.175   5.5842  156.800   6.8051  157.947   9.7710  125.123   2.7222  125.480   3.9018 0.000000 0.000000 
1 1 1    1    4    1 o  575.466   7.9639  3329.13   89.977  3303.52  141.136  3346.67  116.786  573.373   12.308  577.560   10.110 -4.186401 15.92777 
1 1 1    1    4    2 o  116.933   1.3850  136.167   3.1874  139.951   5.0036  133.583   4.1349  118.293   2.1149  115.573   1.7889 2.720390 2.770015 
1 1 1    1    4    3 o  297.545   3.2861  890.830   19.114  861.507   30.166  910.503   24.708  293.412   5.1405  301.678   4.0951 -8.266724 6.572228 
1 1 1    1    4    4 o  691.026   7.6538  4779.32  102.132  4823.15  168.285  4753.76  128.504  693.284   12.137  688.767   9.3285 4.516724 15.30765 
1 1 1    1    4    5 o  418.188   5.1693  1750.16   43.221  1777.89   62.083  1724.08   60.206  421.398   7.3663  414.979   7.2541 6.418701 10.33853 
1 1 1    1    4    6 o  466.320   5.1583  2175.21   46.515  2185.58   76.309  2169.08   58.676  467.128   8.1679  465.512   6.3023 1.615997 10.31670 
1 1 1    1    4    7 o  370.562   4.2906  1376.39   31.526  1362.74   47.692  1386.97   42.014  368.899   6.4641  372.225   5.6437 -3.326233 8.581117 
1 1 1    1    4    8 o  195.518   2.2914  381.780   8.8459  386.856   13.686  378.138   11.593  196.624   3.4804  194.412   2.9814 2.211746 4.582787 
1 1 1    1    4    9 f  107.537   1.2887  113.073   2.6119  123.322   4.6193  108.257   3.1667  111.035   2.0801  104.039   1.5219 6.996300 2.577381 
1 1 1    1    4   10 o  212.200   2.7411  446.781   10.372  459.475   19.963  442.087   12.139  214.199   4.6600  210.201   2.8876 3.999008 5.482121 
1 1 1    1    4   11 o   76.348   1.2881   57.009   1.8202   61.696   3.3274   55.008   2.1743   78.535   2.1184   74.162   1.4659 4.372902 2.576166 
1 1 1    1    4   12 o  145.255   2.1079  211.787   6.0324  206.883   9.3176  215.326   7.9153  143.797   3.2398  146.714   2.6975 -2.916412 4.215814 
1 1 1    1    4   13 o  179.362   2.3074  315.450   6.9752  333.743   14.719  310.152   7.9211  182.630   4.0297  176.094   2.2491 6.535477 4.614888 
1 1 1    1    4   14 o  324.362   4.1168  1068.27   24.660  1014.21   43.828  1093.31   29.829  318.194   6.8871  330.531   4.5123 -12.33755 8.233645 
1 1 1    1    4   15 o  431.784   7.4695  1811.09   49.279  1965.70  119.260  1779.26   54.114  442.042   13.490  421.527   6.4188 20.51477 14.93893 
1 1 1    1    4   16 o  310.641   3.4729  963.934   20.830  972.991   34.339  958.662   26.200  311.759   5.5073  309.523   4.2323 2.235229 6.945759 
1 1 1    1    4   17 o  130.898   1.9508  171.133   4.7835  172.122   8.4044  170.658   5.8178  131.171   3.2036  130.625   2.2269 0.5464935 3.901569 
1 1 1    1    4   18 o  170.526   2.0246  289.339   6.6296  296.378   11.110  285.446   8.2617  172.120   3.2274  168.931   2.4453 3.188934 4.049141 
1 1 1    1    4   19 o  362.573   4.6861  1296.20   29.997  1362.84   58.957  1272.93   34.844  368.578   7.9979  356.568   4.8860 12.00970 9.372226 
1 1 1    1    4   20 o  121.655   1.6507  147.773   3.8790  149.108   6.3878  146.993   4.8822  122.084   2.6162  121.226   2.0137 0.8582993 3.301406 
1 1 1    1    4   21 o  193.049   2.5751  379.440   9.1942  356.049   16.245  390.464   11.152  188.558   4.3078  197.541   2.8228 -8.983063 5.150245 
1 1 1    1    4   22 o  118.206   1.9054  140.337   4.3007  138.090   7.2261  141.570   5.3517  117.459   3.0760  118.954   2.2495 -1.495964 3.810783 
1 1 1    1    4   23 o  115.261   1.5546  132.928   3.5836  132.903   5.0701  132.952   5.0659  115.250   2.1996  115.271   2.1974 -0.2115631E-01 3.109120 
1 1 1    1    4   24 o  202.688   2.4706  411.132   9.9014  408.784   13.038  414.331   15.218  202.031   3.2268  203.344   3.7420 -1.313019 4.941171 
1 1 1    1    4   25 o  120.186   1.5854  144.552   3.8106  145.992   5.4330  143.158   5.3459  120.774   2.2492  119.597   2.2350 1.177437 3.170827 
1 1 1    1    4   26 o  200.466   2.6266  402.921   10.531  402.825   14.907  403.016   14.879  200.442   3.7186  200.490   3.7106 -0.4844666E-01 5.253254 
1 1 1    1    4   27 o   77.555   1.5199   60.207   2.3573   60.916   3.3398   59.503   3.3278   78.010   2.1406   77.099   2.1581 0.9107590 3.039710 
1 1 1    1    4   28 o  144.337   2.1785  207.323   5.8919  204.566   7.1502  213.155   10.399  142.912   2.5016  145.762   3.5672 -2.849503 4.356932 
1 1 1    1    4   29 o  168.213   1.9971  283.509   6.7170  286.981   9.6288  280.217   9.3749  169.213   2.8452  167.213   2.8033 2.000381 3.994176 
1 1 1    1    4   30 o   98.704   1.8113   97.462   3.5726  102.594   5.1749   92.788   4.9382  101.183   2.5572   96.225   2.5659 4.957825 3.622629 
1 1 1    1    4   31 o   91.306   1.6017   83.486   2.9242   80.965   4.0937   86.113   4.1785   89.898   2.2768   92.713   2.2534 -2.815384 3.203429 
1 1 1    1    4   32 o  101.819   1.8538  103.770   3.7708  108.910   5.4933   99.191   5.1854  104.197   2.6360   99.442   2.6073 4.754662 3.707618 
1 1 1    1    4   33 o  181.556   2.1345  330.983   7.7462  338.208   11.183  324.320   10.740  183.451   3.0480  179.661   2.9889 3.789093 4.268950 
1 1 1    1    4   34 o  110.436   2.0894  122.501   4.5161  121.594   5.8072  123.890   7.1837  109.990   2.6399  110.882   3.2394 -0.8915100 4.178798 
1 1 1    1    4   35 o   33.434   2.7895   11.384   1.8586   10.523   2.6665   12.197   2.5920   32.176   4.1436   34.693   3.7356 -2.516876 5.578940 
1 1 1    1    4   36 o   82.145   1.8209   67.577   2.9810   74.740   4.4377   61.687   4.0241   86.083   2.5776   78.207   2.5727 7.876251 3.641820 
1 1 1    1    4   37 o   49.042   2.3831   24.538   2.3187   20.680   3.2254   28.664   3.3358   44.988   3.5847   53.097   3.1412 -8.108776 4.766273 
1 1 1    1    4   38 o   44.657   2.8711   20.177   2.5295   23.671   4.0003   17.849   3.2651   47.754   4.1884   41.559   3.9283 6.194897 5.742278 
1 1 1    1    4   39 o   36.269   5.3315   15.346   3.8145   12.284   5.3088   18.615   5.4847   31.733   8.2787   40.806   6.7204 -9.073242 10.66308 
1 1 1    1    4   40 o   28.762   6.5330   10.975   4.2545   10.730   5.9585   11.229   6.0768   28.479   9.1981   29.046   9.2798 -0.5674305 13.06600 
1 1 1    1    5    0 o  657.127   12.234  4357.13  151.971  4384.92  187.294  4303.58  260.005  660.855   14.185  653.399   19.937 0.000000 0.000000 
1 1 1    1    5    1 o  270.404   3.3485  731.450   18.106  723.532   25.324  739.730   25.896  268.908   4.7086  271.900   4.7621 -2.991760 6.696906 
1 1 1    1    5    2 o  226.031   2.4269  510.358   10.960  496.892   15.087  525.403   15.947  222.879   3.3847  229.182   3.4791 -6.303253 4.853847 
1 1 1    1    5    3 o  510.281   5.4612  2606.71   55.722  2574.21   77.826  2640.90   79.819  507.023   7.6748  513.539   7.7714 -6.515991 10.92235 
1 1 1    1    5    4 o   91.083   1.1174   83.146   2.0154   81.643   3.0594   84.298   2.6787   90.354   1.6930   91.812   1.4588 -1.458031 2.234844 
1 1 1    1    5    5 o  562.782   6.5059  3175.89   72.561  3155.40  110.123  3191.61   96.461  561.100   9.8132  564.464   8.5445 -3.363892 13.01179 
1 1 1    1    5    6 o  623.025   6.8979  3889.14   83.108  3905.58  136.291  3879.40  104.860  623.852   10.923  622.198   8.4265 1.653809 13.79589 
1 1 1    1    5    7 o  200.952   2.8311  394.471   10.843  435.369   18.777  374.013   13.281  208.560   4.5017  193.343   3.4345 15.21713 5.662235 
1 1 1    1    5    8 o  326.924   3.7993  1067.62   24.492  1088.48   38.125  1052.97   31.960  329.590   5.7837  324.259   4.9281 5.331543 7.598510 
1 1 1    1    5    9 o  354.455   4.1137  1259.95   28.894  1252.28   43.875  1265.83   38.395  353.450   6.2067  355.460   5.4007 -2.010315 8.227414 
1 1 1    1    5   10 o  333.946   4.2365  1127.07   25.873  1095.46   47.067  1140.75   30.973  330.390   7.1230  337.502   4.5885 -7.111176 8.472973 
1 1 1    1    5   11 f  215.207   2.7764  461.716   10.734  467.811   20.339  459.362   12.637  216.143   4.7050  214.270   2.9489 1.872894 5.552727 
1 1 1    1    5   12 o  154.112   2.2398  234.516   6.6398  248.713   11.170  226.758   8.2570  157.663   3.5423  150.560   2.7421 7.103104 4.479617 
1 1 1    1    5   13 o  246.008   3.0697  611.386   13.273  593.506   25.762  617.848   15.488  243.495   5.2899  248.521   3.1159 -5.026321 6.139433 
1 1 1    1    5   14 o  210.260   3.5916  427.683   10.062  462.651   28.763  422.807   10.741  214.922   6.6915  205.598   2.6120 9.324295 7.183228 
1 1 1    1    5   15 o  281.303   4.3158   0.0000   0.0000  ?   ?   791.792   24.281  ?   ?   281.303   4.3158      ?      ? 
1 1 1    1    5   16 f  297.054   3.9144  897.025   22.500  826.145   35.973  942.572   28.836  287.219   6.2623  306.888   4.6982 -19.66895 7.828723 
1 1 1    1    5   17 o  352.193   4.4043  1240.70   30.992  1272.84   45.052  1211.82   42.701  356.511   6.3184  347.875   6.1375 8.635834 8.808579 
1 1 1    1    5   18 o  159.272   1.9188  254.774   5.9394  249.379   9.5573  258.169   7.5810  157.887   3.0266  160.657   2.3594 -2.770538 3.837600 
1 1 1    1    5   19 o  326.799   4.3197  1080.28   27.027  1034.04   44.807  1106.72   33.886  321.152   6.9761  332.447   5.0965 -11.29483 8.639400 
1 1 1    1    5   20 o   34.197   2.7339   11.580   1.8291   12.293   2.9445   11.133   2.3340   35.041   4.2016   33.353   3.4990 1.688042 5.467741 
1 1 1    1    5   21 o  164.787   2.3806  266.892   7.2328  284.360   13.267  259.504   8.6277  168.527   3.9362  161.046   2.6786 7.481491 4.761142 
1 1 1    1    5   22 o  117.079   1.6043  137.327   3.6517  136.379   5.8928  137.919   4.6529  116.743   2.5238  117.415   1.9814 -0.6718445 3.208665 
1 1 1    1    5   23 o  169.268   2.1182  287.595   7.1223  279.968   10.635  293.797   9.5907  167.216   3.1800  171.320   2.7990 -4.104645 4.236406 
1 1 1    1    5   24 o  101.101   1.6978  102.243   3.4317  104.292   4.9390  100.332   4.7717  102.079   2.4192  100.123   2.3829 1.955391 3.395698 
1 1 1    1    5   25 o   90.173   1.4596   81.300   2.6310   79.086   3.6504   83.694   3.7953   88.897   2.0532   91.450   2.0751 -2.552361 2.919157 
1 1 1    1    5   26 o   94.471   1.7027   89.305   3.2163   87.285   4.4870   91.440   4.6129   93.373   2.4027   95.569   2.4134 -2.196106 3.405472 
1 1 1    1    5   27 o  127.630   1.6461  162.954   4.1995  159.055   5.8209  167.185   6.0645  126.041   2.3091  129.219   2.3466 -3.178429 3.292204 
1 1 1    1    5   28 o   36.025   3.4812   13.134   2.4816   15.432   3.5283   10.884   3.4910   39.180   4.5028   32.870   5.3103 6.309994 6.962317 
1 1 1    1    5   29 o   67.545   1.6806   45.702   2.2698   45.373   3.2382   46.019   3.1824   67.305   2.4057   67.785   2.3474 -0.4805374 3.361167 
1 1 1    1    5   30 o   81.349   1.7084   65.881   2.7536   69.297   4.2356   63.380   3.6238   83.155   2.5468   79.543   2.2779 3.611717 3.416898 
1 1 1    1    5   31 o   98.255   1.5838   96.703   3.1119   97.454   4.4462   95.981   4.3568   98.628   2.2540   97.882   2.2255 0.7461777 3.167591 
1 1 1    1    5   32 o   61.284   2.1697   37.721   2.6581   37.641   3.8143   37.796   3.7063   61.217   3.1154   61.351   3.0206 -0.1340828 4.339309 
1 1 1    1    5   33 o   56.049   1.9308   31.553   2.1630   30.196   3.0535   32.920   3.0644   54.834   2.7843   57.263   2.6757 -2.429047 3.861601 
1 1 1    1    5   34 o   78.521   2.2673   61.931   3.5552   66.394   5.1884   57.981   4.8814   81.181   3.1956   75.860   3.2174 5.321243 4.534656 
1 1 1    1    5   35 o   63.659   1.7296   40.754   2.2003   43.066   3.1428   38.530   3.0815   65.437   2.4014   61.882   2.4898 3.555336 3.459152 
1 1 1    1    5   36 o   59.666   2.0512   36.004   2.4445   36.159   3.5521   35.864   3.3693   59.772   2.9714   59.561   2.8285 0.2108650 4.102377 
1 1 1    1    5   37 o   76.283   1.9080   58.931   2.9092   56.229   4.0846   61.712   4.1445   74.493   2.7416   78.072   2.6543 -3.579201 3.815977 
1 1 1    1    5   38 o   27.729   4.1201   8.5519   2.2101   8.1973   3.2000   8.8753   3.0560   27.059   6.0642   28.400   5.5792 -1.341002 8.240268 
1 1 1    1    5   39 o   31.931   5.9065   12.395   3.7939   13.838   5.7571   11.286   5.0441   33.439   8.5693   30.424   8.1312 3.015074 11.81308 
1 1 1    1    5   40 o   41.934   5.4871   21.096   4.4962   18.487   6.1580   24.076   6.5801   38.515   8.2346   45.353   7.2543 -6.838039 10.97416 
1 1 1    1    6    0 o  604.737   9.1745  3668.88  110.845  3649.01  155.922  3689.18  157.609  603.085   12.940  606.390   13.009 0.000000 0.000000 
1 1 1    1    6    1 o  419.738   4.4970  1762.32   37.734  1729.76   52.410  1797.36   54.372  415.718   6.3035  423.758   6.4154 -8.039703 8.994002 
1 1 1    1    6    2 o  250.875   3.1129  629.201   15.610  616.969   21.641  642.467   22.538  248.336   4.3572  253.414   4.4469 -5.077484 6.225799 
1 1 1    1    6    3 o  187.042   2.1800  350.966   8.1175  337.572   11.936  362.491   11.072  183.710   3.2487  190.374   2.9080 -6.664276 4.360066 
1 1 1    1    6    4 o  118.754   1.6120  141.480   3.6270  142.421   4.4719  139.673   6.2006  119.335   1.8737  118.173   2.6235 1.161827 3.223900 
1 1 1    1    6    5 o  478.474   5.5402  2290.01   52.356  2271.52   68.691  2315.65   80.876  476.239   7.2119  480.709   8.4122 -4.470703 11.08041 
1 1 1    1    6    6 o  399.533   4.4162  1604.01   34.338  1576.43   55.106  1621.52   43.903  396.638   6.9467  402.428   5.4548 -5.789734 8.832374 
1 1 1    1    6    7 o  196.372   3.3542  386.090   10.567  386.171   23.539  386.069   11.825  196.309   5.9953  196.435   3.0099 -0.1264496 6.708457 
1 1 1    1    6    8 o  273.684   3.4847  752.036   17.296  745.671   32.086  754.643   20.535  272.778   5.8813  274.589   3.7393 -1.810638 6.969372 
1 1 1    1    6    9 o  235.468   2.6309  554.454   11.981  556.980   19.649  552.958   15.116  235.867   4.1652  235.069   3.2152 0.7980804 5.261760 
1 1 1    1    6   10 o  242.755   3.1098  590.655   13.654  588.747   25.480  591.424   16.172  242.411   5.2554  243.100   3.3263 -0.6886749 6.219634 
1 1 1    1    6   11 o  318.162   3.5470  1010.53   21.755  1024.98   36.041  1002.25   27.287  319.893   5.6333  316.432   4.3116 3.460632 7.093993 
1 1 1    1    6   12 o  342.162   4.2577  1172.37   29.135  1178.03   41.395  1166.82   41.015  342.979   6.0346  341.345   6.0079 1.633850 8.515306 
1 1 1    1    6   13 o  289.083   3.2245  836.375   18.051  836.088   29.472  836.547   22.835  289.016   5.0986  289.150   3.9487 -0.1337585 6.448915 
1 1 1    1    6   14 o  260.061   3.3244  682.087   15.810  663.769   28.780  690.004   18.921  257.500   5.5884  262.621   3.6023 -5.120819 6.648798 
1 1 1    1    6   15 o  136.577   1.8868  188.995   4.7339  180.414   8.5069  192.844   5.6976  134.295   3.1672  138.858   2.0516 -4.562973 3.773641 
1 1 1    1    6   16 o  336.902   3.7590  1136.27   24.520  1135.98   40.052  1136.43   31.009  336.824   5.9456  336.979   4.6011 -0.1543884 7.517973 
1 1 1    1    6   17 o  186.068   2.5996  337.854   8.8367  367.272   16.549  326.121   10.451  191.577   4.3192  180.560   2.8942 11.01671 5.199228 
1 1 1    1    6   18 f  272.524   3.2125  744.272   17.352  736.652   26.299  750.146   23.091  271.269   4.8474  273.778   4.2170 -2.508698 6.424992 
1 1 1    1    6   19 o  127.763   1.9888  162.433   4.7541  165.771   8.4023  160.861   5.7659  128.713   3.2640  126.813   2.2734 1.900780 3.977651 
1 1 1    1    6   20 o  177.281   2.1071  313.692   7.2066  317.456   11.912  311.518   9.0509  178.103   3.3441  176.458   2.5646 1.644913 4.214247 
1 1 1    1    6   21 o  185.792   2.4957  349.607   8.5063  335.229   15.339  355.991   10.222  182.963   4.1918  188.622   2.7097 -5.658463 4.991366 
1 1 1    1    6   22 o  147.794   1.9310  219.056   5.6634  214.901   8.5161  222.352   7.5835  146.526   2.9060  149.061   2.5437 -2.534790 3.862044 
1 1 1    1    6   23 o  213.256   2.4596  456.928   10.203  449.388   16.398  461.692   13.033  211.774   3.8715  214.737   3.0347 -2.962875 4.919165 
1 1 1    1    6   24 o  196.381   2.3971  385.948   9.3084  388.921   14.304  383.764   12.259  197.011   3.6303  195.751   3.1314 1.259674 4.794227 
1 1 1    1    6   25 o  200.309   2.2666  401.981   9.0803  401.534   12.835  402.429   12.848  200.198   3.2055  200.421   3.2053 -0.2228241 4.533160 
1 1 1    1    6   26 o   32.727   2.6086   10.740   1.7072   10.737   2.4362   10.744   2.3931   32.721   3.7227   32.733   3.6554 -0.1280212E-01 5.217295 
1 1 1    1    6   27 o  109.138   1.5376  119.047   3.3527  123.463   4.8817  115.104   4.6127  111.050   2.1980  107.227   2.1509 3.822823 3.075289 
1 1 1    1    6   28 o  115.745   2.2389  133.919   5.1734  141.108   7.6043  127.725   7.0586  118.624   3.2052  112.866   3.1270 5.757706 4.477881 
1 1 1    1    6   29 o  172.075   2.1910  295.434   7.4166  304.905   11.670  289.017   9.6063  174.338   3.3468  169.812   2.8285 4.526016 4.381986 
1 1 1    1    6   30 o  119.453   1.6464  142.470   3.9257  135.258   5.3514  150.874   5.7766  116.193   2.3028  122.713   2.3537 -6.519173 3.292846 
1 1 1    1    6   31 o   93.669   1.5809   87.904   2.9615   86.639   4.1792   89.181   4.1974   92.991   2.2471   94.347   2.2244 -1.356224 3.161881 
1 1 1    1    6   32 o  127.757   1.8538  164.373   4.7023  157.899   7.0081  169.676   6.3419  125.432   2.7936  130.082   2.4377 -4.649193 3.707608 
1 1 1    1    6   33 o   93.122   1.5914   86.968   2.9637   88.138   4.2079   85.817   4.1748   93.744   2.2444   92.500   2.2567 1.244209 3.182742 
1 1 1    1    6   34 o   83.482   1.8601   70.029   3.1049   67.913   4.3558   72.216   4.4271   82.197   2.6497   84.767   2.6113 -2.570648 3.720154 
1 1 1    1    6   35 o   65.699   1.7217   43.403   2.2603   45.994   3.2361   40.934   3.1584   67.619   2.3929   63.778   2.4761 3.840946 3.443380 
1 1 1    1    6   36 o   63.651   1.8567   40.584   2.3381   43.143   3.6241   38.760   3.0600   65.319   2.7742   61.983   2.4684 3.335686 3.713403 
1 1 1    1    6   37 o   67.302   2.0162   45.982   2.7129   47.561   3.8521   44.427   3.8214   68.462   2.8133   66.142   2.8888 2.320229 4.032391 
1 1 1    1    6   38 o   45.895   2.6158   21.743   2.4007   21.775   3.4240   21.712   3.3669   45.917   3.7285   45.873   3.6698 0.4384232E-01 5.231505 
1 1 1    1    6   39 o   24.177   5.9987   6.8556   3.6054   8.0572   5.2154   5.7558   4.9897   25.673   8.6097   22.682   8.3554 2.991449 11.99748 
1 1 1    1    6   40 o   21.296   6.1940   4.2530   4.2459   4.0945   6.0659   4.4053   5.9451   21.199   8.7734   21.393   8.7458 -0.1945820 12.38796 
1 1 1    1    7    0 o  432.640   6.5642  1875.54   56.725  1903.84   81.385  1848.80   79.106  435.811   9.3467  429.470   9.2192 0.000000 0.000000 
1 1 1    1    7    1 o  299.449   3.7088  897.142   22.209  889.063   31.123  905.524   31.703  298.077   5.2206  300.822   5.2693 -2.744995 7.417565 
1 1 1    1    7    2 o  184.540   2.1559  341.552   7.9126  331.126   11.728  350.263   10.720  181.945   3.2228  187.134   2.8643 -5.188873 4.311740 
1 1 1    1    7    3 o  379.011   4.6955  1436.69   35.562  1473.34   51.599  1403.54   49.081  383.603   6.7256  374.419   6.5543 9.184540 9.391046 
1 1 1    1    7    4 f  383.591   5.0333  1476.53   36.501  1465.87   62.764  1481.98   44.869  382.435   8.2058  384.746   5.8310 -2.310974 10.06659 
1 1 1    1    7    5 o  595.824   6.3917  3562.96   76.162  3541.03  107.036  3585.45  108.396  593.975   9.0101  597.674   9.0681 -3.699097 12.78333 
1 1 1    1    7    6 o  282.620   3.2905  796.705   18.313  782.851   23.798  816.821   28.677  279.648   4.2549  285.593   5.0206 -5.944366 6.581078 
1 1 1    1    7    7 o  240.844   3.2020  574.627   14.323  597.346   25.777  564.479   17.227  244.197   5.2780  237.491   3.6270 6.705414 6.404077 
1 1 1    1    7    8 o  455.557   5.2823  2086.15   47.755  2055.68   71.878  2110.23   63.895  452.467   7.9429  458.648   6.9655 -6.180420 10.56451 
1 1 1    1    7    9 o  414.573   4.6127  1715.41   36.773  1754.54   61.391  1693.51   45.923  418.076   7.3421  411.070   5.5858 7.005798 9.225406 
1 1 1    1    7   10 o  349.122   4.0648  1215.47   27.914  1252.28   43.921  1190.53   36.155  353.480   6.2127  344.765   5.2434 8.714630 8.129664 
1 1 1    1    7   11 o   67.783   1.0501   44.883   1.3524   49.315   2.3557   42.704   1.6516   70.220   1.6774   65.346   1.2637 4.874374 2.100162 
1 1 1    1    7   12 o  142.166   1.9136  202.472   4.9119  201.454   9.1899  202.880   5.8116  141.907   3.2380  142.425   2.0402 -0.5180054 3.827171 
1 1 1    1    7   13 o  129.341   1.7808  167.212   4.5459  132.846   6.2511  205.786   6.6227  115.244   2.7121  143.439   2.3086 -28.19479 3.561599 
1 1 1    1    7   14 o  303.090   4.2375  911.588   24.882  951.898   40.999  888.085   31.306  308.306   6.6491  297.874   5.2549 10.43292 8.474990 
1 1 1    1    7   15 o  374.229   4.6588  1402.31   34.862  1420.21   49.912  1385.26   48.716  376.557   6.6274  371.902   6.5495 4.655640 9.317629 
1 1 1    1    7   16 o  251.409   3.4252  608.988   15.439  685.920   30.074  581.459   17.990  261.745   5.7450  241.074   3.7313 20.67064 6.850321 
1 1 1    1    7   17 o  287.839   3.3804  830.941   19.312  815.187   29.018  843.466   25.873  285.368   5.0843  290.310   4.4561 -4.942139 6.760739 
1 1 1    1    7   18 o  176.305   2.1800  310.674   7.5919  312.924   11.712  309.044   9.9703  176.849   3.3112  175.762   2.8363 1.087357 4.359930 
1 1 1    1    7   19 o  346.788   3.8789  1204.49   26.029  1206.04   42.592  1203.58   32.885  346.885   6.1392  346.690   4.7427 0.1950073 7.757751 
1 1 1    1    7   20 o  180.939   2.1400  325.486   7.4353  335.156   12.476  320.160   9.2594  182.993   3.4089  178.885   2.5881 4.107498 4.280013 
1 1 1    1    7   21 f  144.888   2.1468  207.326   5.7724  217.484   10.426  202.837   6.9317  147.393   3.5370  142.384   2.4341 5.008759 4.293616 
1 1 1    1    7   22 o  191.154   2.3429  366.667   8.8922  358.853   13.329  372.933   11.937  189.299   3.5205  193.008   3.0924 -3.709457 4.685810 
1 1 1    1    7   23 o  164.751   1.9902  272.380   6.3691  268.990   10.286  274.488   8.1113  163.895   3.1379  165.607   2.4490 -1.711899 3.980399 
1 1 1    1    7   24 o  113.588   1.9001  131.079   4.1013  122.899   6.8716  135.605   5.1116  110.773   3.1017  116.404   2.1956 -5.630600 3.800160 
1 1 1    1    7   25 o  150.474   2.0992  226.588   6.3126  231.627   9.1451  222.002   8.7246  152.067   3.0069  148.881   2.9300 3.186554 4.198432 
1 1 1    1    7   26 o   57.558   1.6519   33.127   1.9002   34.893   2.7378   31.485   2.6395   59.037   2.3187   56.079   2.3533 2.957592 3.303724 
1 1 1    1    7   27 o  131.116   1.6713  172.141   4.3823  170.881   6.1580  173.433   6.2379  130.631   2.3570  131.602   2.3700 -0.9709778 3.342519 
1 1 1    1    7   28 o   41.044   2.4263   16.506   1.9676   20.356   3.0519   13.768   2.5740   45.046   3.3876   37.042   3.4744 8.003513 4.852544 
1 1 1    1    7   29 o   82.097   1.5523   67.464   2.5474   64.454   3.5645   70.605   3.6418   80.226   2.2216   83.969   2.1686 -3.743240 3.104516 
1 1 1    1    7   30 o   65.428   1.7312   42.779   2.2601   47.160   3.2850   38.841   3.1142   68.603   2.3942   62.253   2.5013 6.350075 3.462456 
1 1 1    1    7   31 o   51.441   2.0355   26.685   2.0835   28.793   2.8883   24.398   3.0085   53.581   2.6953   49.302   3.0511 4.278763 4.071082 
1 1 1    1    7   32 o   46.851   2.5020   22.378   2.2908   20.538   3.5597   23.678   2.9929   45.151   3.9420   48.550   3.0822 -3.399071 5.003926 
1 1 1    1    7   33 o   90.318   1.6005   81.847   2.8905   79.891   4.0769   83.824   4.0988   89.231   2.2845   91.406   2.2421 -2.175400 3.200907 
1 1 1    1    7   34 o   97.081   1.7257   94.611   3.3127   95.129   5.0872   94.229   4.3649   97.278   2.6148   96.883   2.2527 0.3956146 3.451312 
1 1 1    1    7   35 o   54.923   1.9172   30.423   2.1045   29.582   3.0026   31.236   2.9506   54.166   2.7716   55.679   2.6497 -1.513382 3.834395 
1 1 1    1    7   36 o   42.713   2.1975   18.514   1.8772   18.616   2.6556   18.413   2.6540   42.831   3.1001   42.594   3.1155 0.2371140 4.395070 
1 1 1    1    7   37 o   35.282   3.3142   13.024   2.3286   12.235   3.3791   13.737   3.2135   34.180   4.9431   36.384   4.4162 -2.203739 6.628498 
1 1 1    1    7   38 o   65.642   2.0591   44.030   2.6985   42.739   3.8970   45.220   3.7403   64.670   3.0130   66.614   2.8075 -1.944763 4.118278 
1 1 1    1    7   39 o   53.236   3.5268   30.869   3.5198   28.878   5.9975   31.914   4.3472   51.221   5.8546   55.250   3.9341 -4.029785 7.053617 
1 1 1    1    7   40 o   42.176   5.4119   21.213   4.4414   25.540   6.6760   17.777   5.9489   46.649   7.1556   37.704   8.1212 8.945171 10.82389 
1 1 1    1    7   41 o   21.687   8.8432   0.0000   0.0000  ?   ?    5.6132   6.0627  ?   ?    21.687   8.8432      ?      ? 
1 1 1    1    8    0 o  555.738   10.360  3109.16  108.570  3116.36  133.331  3095.00  187.042  557.207   11.977  554.268   16.908 0.000000 0.000000 
1 1 1    1    8    1 o  252.002   2.7098  635.072   13.652  645.811   19.628  625.007   19.002  254.064   3.8628  249.941   3.8013 4.123642 5.419550 
1 1 1    1    8    2 o  177.272   2.0839  313.395   7.2796  319.879   11.361  308.879   9.4817  178.818   3.1768  175.726   2.6979 3.092300 4.167779 
1 1 1    1    8    3 o  184.790   2.3112  341.190   8.5337  331.965   11.762  351.442   12.400  182.157   3.2286  187.423   3.3080 -5.265472 4.622411 
1 1 1    1    8    4 o  127.449   1.5255  162.984   3.8717  156.010   5.6721  169.069   5.2978  124.887   2.2709  130.012   2.0374 -5.125175 3.050929 
1 1 1    1    8    5 o  257.015   2.7689  660.477   14.221  677.667   20.624  644.892   19.637  260.197   3.9631  253.833   3.8681 6.364532 5.537853 
1 1 1    1    8    6 f  153.165   1.9434  234.706   5.9531  234.629   8.3849  234.784   8.4534  153.141   2.7376  153.191   2.7591 -0.5003357E-01 3.886832 
1 1 1    1    8    7 o  125.214   1.6317  155.352   4.0579  169.164   6.1967  144.983   5.3693  130.039   2.3827  120.390   2.2300 9.649338 3.263391 
1 1 1    1    8    8 o  312.319   4.3412  979.437   26.621  970.567   41.736  985.519   34.565  311.045   6.7090  313.593   5.5110 -2.548645 8.682302 
1 1 1    1    8    9 o  301.224   3.5199  908.845   21.002  908.027   31.986  909.465   27.845  301.074   5.3121  301.375   4.6196 -0.3019104 7.039777 
1 1 1    1    8   10 o  276.971   3.2376  763.413   17.620  791.265   27.856  744.837   22.749  281.135   4.9542  272.808   4.1695 8.327576 6.475207 
1 1 1    1    8   11 o  294.641   4.0957  872.869   23.809  892.669   31.406  846.109   36.510  298.619   5.2586  290.662   6.2806 7.956879 8.191336 
1 1 1    1    8   12 o  256.449   2.8698  659.627   14.302  651.351   23.072  664.791   18.225  255.122   4.5218  257.777   3.5351 -2.655670 5.739639 
1 1 1    1    8   13 o  261.506   2.9201  690.424   15.039  645.187   22.952  724.456   19.907  253.918   4.5196  269.095   3.6990 -15.17747 5.840279 
1 1 1    1    8   14 o  462.834   6.1084  2134.87   52.883  2183.29   93.532  2112.11   64.114  466.467   10.026  459.201   6.9811 7.266846 12.21671 
1 1 1    1    8   15 o  384.492   4.4664  1484.32   34.146  1442.70   50.713  1518.84   46.183  379.515   6.6813  389.470   5.9290 -9.954651 8.932700 
1 1 1    1    8   16 o  250.933   3.3088  640.667   16.236  572.477   24.966  690.641   21.373  239.145   5.2199  262.720   4.0676 -23.57552 6.617579 
1 1 1    1    8   17 o  351.648   4.1008  1241.01   28.641  1214.89   42.868  1262.07   38.494  348.266   6.1545  355.030   5.4212 -6.764160 8.201667 
1 1 1    1    8   18 o  193.966   2.6837  371.391   9.6365  389.993   17.490  363.282   11.547  197.379   4.4305  190.553   3.0299 6.825989 5.367497 
1 1 1    1    8   19 o  166.624   2.3949  274.697   7.3730  286.031   13.402  269.778   8.8291  169.037   3.9643  164.210   2.6884 4.827011 4.789879 
1 1 1    1    8   20 o  279.379   3.1634  780.022   17.046  788.245   28.179  775.276   21.407  280.480   5.0233  278.277   3.8464 2.203674 6.326781 
1 1 1    1    8   21 o  336.456   5.1666   0.0000   0.0000  ?   ?   1135.08   34.766  ?   ?   336.456   5.1666      ?      ? 
1 1 1    1    8   22 o  188.143   2.6326  355.739   9.3590  351.017   16.085  358.155   11.507  187.143   4.2976  189.143   3.0420 -1.999725 5.265279 
1 1 1    1    8   23 o  162.379   1.9709  264.120   6.1912  263.368   10.127  264.568   7.8235  162.171   3.1224  162.587   2.4059 -0.4158630 3.941801 
1 1 1    1    8   24 o  138.250   1.8445  191.495   5.0500  190.345   7.6874  192.368   6.6980  137.873   2.7878  138.627   2.4158 -0.7536774 3.688930 
1 1 1    1    8   25 o  135.788   2.1771  186.044   5.8679  169.844   8.5925  200.201   8.0326  130.191   3.3000  141.385   2.8407 -11.19411 4.354230 
1 1 1    1    8   26 o  166.089   1.9479  276.249   6.4695  279.201   9.2517  273.424   9.0502  166.955   2.7707  165.222   2.7388 1.733154 3.895878 
1 1 1    1    8   27 o   99.600   1.7206   99.349   3.4273   98.519   4.8349  100.186   4.8592   99.182   2.4374  100.018   2.4291 -0.8359833 3.441161 
1 1 1    1    8   28 o  112.874   1.7136  127.479   3.8125  128.422   5.9258  126.812   4.9801  113.214   2.6171  112.534   2.2127 0.6808090 3.427118 
1 1 1    1    8   29 o   81.065   1.5489   65.848   2.5098   64.375   3.5840   67.264   3.5157   80.173   2.2352   81.957   2.1449 -1.784256 3.097811 
1 1 1    1    8   30 o  129.281   1.7066  167.209   4.4088  160.783   6.0840  174.315   6.3979  126.671   2.4015  131.891   2.4254 -5.220421 3.413208 
1 1 1    1    8   31 o   59.228   2.4128   35.860   2.7838   38.378   3.6300   32.264   4.3376   61.835   2.9352   56.622   3.8303 5.212898 4.825648 
1 1 1    1    8   32 o   32.263   3.1120   10.575   1.9955   9.6189   2.8940   11.441   2.7552   30.843   4.6915   33.683   4.0899 -2.839554 6.223965 
1 1 1    1    8   33 o   63.766   1.9975   40.901   2.5470   41.324   3.5767   40.466   3.6277   64.105   2.7897   63.427   2.8598 0.6780548 3.995094 
1 1 1    1    8   34 o   67.206   1.6717   45.288   2.2447   43.075   3.0958   47.741   3.2594   65.478   2.3640   68.933   2.3642 -3.454941 3.343330 
1 1 1    1    8   35 o   41.696   2.3233   17.600   1.9374   17.545   2.7518   17.653   2.7281   41.629   3.3051   41.762   3.2662 -0.1333160 4.646684 
1 1 1    1    8   36 o   57.536   2.1458   33.767   2.4482   28.746   3.4602   38.800   3.4643   53.169   3.2540   61.904   2.7981 -8.735523 4.291636 
1 1 1    1    8   37 o   33.702   3.2332   11.734   2.1629   12.552   3.3059   11.121   2.8600   34.664   4.7686   32.741   4.3675 1.922531 6.466442 
1 1 1    1    8   38 o   41.842   3.4105   18.548   2.8472   17.534   4.0816   19.510   3.9737   40.629   5.0230   43.055   4.6147 -2.426254 6.820980 
1 1 1    1    8   39 o   53.828   2.9258   30.542   3.1338   34.363   4.4757   26.867   4.3892   57.282   3.9067   50.375   4.3566 6.907162 5.851677 
1 1 1    1    8   40 o   48.878   4.7108   27.780   4.6037   27.120   6.4138   28.482   6.6120   48.303   6.6391   49.453   6.6851 -1.150120 9.421682 
1 1 1    1    8   41 o   18.644   8.2198   0.0000   0.0000  ?   ?    2.3507   5.9655  ?   ?    18.644   8.2198      ?      ? 
1 1 1    1    9    0 o   95.638   1.5908   91.633   3.0391   92.100   4.2931   91.164   4.3026   95.884   2.2415   95.393   2.2580 0.000000 0.000000 
1 1 1    1    9    1 o  140.041   1.5465  196.109   4.3305  193.517   6.0489  198.834   6.2027  139.092   2.1744  140.990   2.1997 -1.897430 3.093008 
1 1 1    1    9    2 o  277.136   3.2194  768.134   17.634  763.553   23.194  774.409   27.148  276.183   4.1990  278.090   4.8812 -1.906464 6.438751 
1 1 1    1    9    3 o  267.574   2.8825  716.585   15.424  710.617   21.620  722.770   22.010  266.441   4.0573  268.707   4.0956 -2.266205 5.764991 
1 1 1    1    9    4 o  138.719   1.7790  192.336   4.9330  187.384   6.8436  197.692   7.1170  136.862   2.5002  140.575   2.5314 -3.713120 3.557927 
1 1 1    1    9    5 o  258.724   3.0224  666.002   15.351  691.373   24.348  649.263   19.777  262.763   4.6331  254.686   3.8826 8.076859 6.044890 
1 1 1    1    9    6 o  247.609   3.4352  616.732   16.801  596.272   25.636  632.135   22.244  243.961   5.2542  251.258   4.4265 -7.297012 6.870304 
1 1 1    1    9    7 o  283.419   3.9480  804.094   21.891  809.558   34.832  800.527   28.144  284.151   6.1292  282.689   4.9779 1.461975 7.895920 
1 1 1    1    9    8 o  352.924   4.1049  1245.21   28.582  1230.68   37.364  1265.70   44.378  350.505   5.3300  355.343   6.2444 -4.838165 8.209808 
1 1 1    1    9    9 o  357.518   4.1470  1283.92   29.524  1235.49   43.345  1325.84   40.325  351.180   6.1713  363.857   5.5413 -12.67697 8.294022 
1 1 1    1    9   10 o  475.739   5.5117  2273.82   52.112  2219.56   77.693  2318.19   70.260  470.500   8.2564  480.978   7.3039 -10.47797 11.02339 
1 1 1    1    9   11 o  456.127   6.3164  2095.40   56.864  2029.10   87.056  2144.74   75.098  449.692   9.6795  462.561   8.1176 -12.86887 12.63282 
1 1 1    1    9   12 o  261.031   2.9227  681.985   14.776  680.962   24.109  682.601   18.700  260.855   4.6211  261.208   3.5795 -0.3526306 5.845305 
1 1 1    1    9   13 o  325.286   3.6432  1051.51   22.719  1085.16   38.283  1033.22   28.226  329.236   5.8140  321.337   4.3919 7.898651 7.286369 
1 1 1    1    9   14 o  153.703   1.8195  234.057   5.3405  243.783   9.0971  228.943   6.5968  156.111   2.9137  151.296   2.1801 4.815491 3.639003 
1 1 1    1    9   15 o  220.374   2.8784  483.314   11.360  491.827   21.660  480.084   13.342  221.676   4.8855  219.072   3.0452 2.604828 5.756803 
1 1 1    1    9   16 o  289.712   3.2447  845.290   18.386  814.023   28.941  866.448   23.807  285.165   5.0744  294.259   4.0453 -9.094177 6.489495 
1 1 1    1    9   17 o  195.709   2.2574  385.900   8.6505  369.439   13.549  397.227   11.239  192.150   3.5257  199.267   2.8202 -7.116806 4.514844 
1 1 1    1    9   18 o  238.973   3.3898  574.155   15.974  557.579   24.558  586.312   21.031  235.943   5.2042  242.004   4.3452 -6.061234 6.779688 
1 1 1    1    9   19 f  158.263   2.2249  247.671   6.2374  257.076   12.161  244.313   7.2659  160.252   3.7943  156.274   2.3247 3.977631 4.449839 
1 1 1    1    9   20 o   65.983   1.6731   45.184   2.1064   37.291   3.3571   50.308   2.7051   61.048   2.7496   70.918   1.9072 -9.870247 3.346274 
1 1 1    1    9   21 o   92.276   1.5144   84.387   2.6723   87.913   4.5383   82.515   3.3063   93.731   2.4209   90.821   1.8202 2.910606 3.028875 
1 1 1    1    9   22 o  163.644   2.2802  265.580   6.6354  273.832   12.835  262.570   7.7516  165.311   3.8821  161.977   2.3928 3.333145 4.560305 
1 1 1    1    9   23 o  153.242   2.1949  228.592   5.8522  248.581   11.857  222.156   6.7288  157.493   3.7644  148.990   2.2581 8.502792 4.389752 
1 1 1    1    9   24 o   53.677   1.7616   28.792   1.8318   29.057   2.9950   28.633   2.3153   53.867   2.7800   53.487   2.1644 0.3802719 3.523189 
1 1 1    1    9   25 o   69.099   1.6262   47.760   2.2217   48.041   3.4143   47.553   2.9260   69.270   2.4645   68.928   2.1225 0.3417892 3.252472 
1 1 1    1    9   26 o   92.306   1.6090   84.770   2.9199   88.153   4.6112   82.505   3.7726   93.825   2.4573   90.787   2.0777 3.037476 3.217991 
1 1 1    1    9   27 o  114.067   1.7939  130.208   4.0904  134.379   5.9008  126.349   5.6752  115.824   2.5473  112.311   2.5265 3.512314 3.587802 
1 1 1    1    9   28 o  135.397   1.7249  183.631   4.6710  183.356   6.6082  183.905   6.6033  135.296   2.4421  135.499   2.4367 -0.2029877 3.449831 
1 1 1    1    9   29 o  159.182   2.2202  253.981   7.0637  260.416   10.216  248.087   9.7776  161.107   3.1705  157.257   3.1088 3.849945 4.440372 
1 1 1    1    9   30 o  115.534   1.6360  133.741   3.7801  132.859   5.3510  134.619   5.3408  115.154   2.3234  115.915   2.3037 -0.7619476 3.271947 
1 1 1    1    9   31 o  101.620   2.2735  101.690   4.5683  117.959   7.1479   90.456   5.9398  108.342   3.2988   94.898   3.1295 13.44403 4.547083 
1 1 1    1    9   32 o  110.695   1.7556  122.358   3.8276  126.210   5.9971  119.710   4.9719  112.129   2.6742  109.261   2.2753 2.868301 3.511151 
1 1 1    1    9   33 o   60.892   2.0774   37.298   2.5292   38.639   3.6112   36.007   3.5434   61.969   2.9137   59.815   2.9619 2.153858 4.154875 
1 1 1    1    9   34 o   22.403   3.9656   5.3482   1.8529   3.1157   2.6060   7.6306   2.6350   17.923   6.0859   26.883   5.0858 -8.960430 7.931199 
1 1 1    1    9   35 o   46.998   2.2182   22.029   2.0680   19.792   2.7215   25.086   3.1814   44.227   3.0767   49.768   3.1962 -5.541550 4.436439 
1 1 1    1    9   36 o   46.011   2.4704   21.586   2.2726   22.293   3.2556   20.913   3.1739   46.749   3.4819   45.273   3.5053 1.476055 4.940726 
1 1 1    1    9   37 o   33.439   4.0387   12.445   2.5451   14.013   3.3465   10.293   3.9197   36.654   4.5650   30.223   6.6637 6.430565 8.077394 
1 1 1    1    9   38 o   45.359   3.1865   21.645   2.8877   20.492   4.0761   22.806   4.0915   44.088   4.6227   46.630   4.3871 -2.542248 6.373067 
1 1 1    1    9   39 o   24.786   5.0692   7.3764   2.7388   9.4660   3.8789   5.2991   3.8675   28.176   6.9236   21.396   7.4062 6.780237 10.13844 
1 1 1    1    9   40 o   29.724   6.4151   12.187   4.1613   11.766   5.8159   12.629   5.9566   29.217   9.0383   30.231   9.1062 -1.014668 12.83019 
1 1 1    1   10    0 o  125.918   2.4985  157.775   5.8268  155.777   7.0119  162.231   10.474  124.700   2.8147  127.136   4.1289 0.000000 0.000000 
1 1 1    1   10    1 o  233.622   2.7244  546.966   12.623  540.979   19.074  551.630   16.838  232.469   4.1025  234.775   3.5859 -2.306137 5.448799 
1 1 1    1   10    2 o  268.558   3.1262  721.093   16.592  715.590   21.805  728.662   25.571  267.367   4.0777  269.749   4.7397 -2.381958 6.252378 
1 1 1    1   10    3 o  206.061   2.5802  424.965   10.633  426.038   15.091  423.907   14.985  206.319   3.6572  205.803   3.6407 0.5159454 5.160443 
1 1 1    1   10    4 o  183.021   2.1560  334.928   7.8049  333.525   10.292  336.827   11.974  182.578   2.8185  183.463   3.2633 -0.8848724 4.311912 
1 1 1    1   10    5 o  296.230   3.4441  877.731   20.157  887.011   31.096  871.006   26.471  297.542   5.2255  294.919   4.4878 2.622467 6.888137 
1 1 1    1   10    6 o  258.575   3.2246  668.510   16.656  689.900   24.290  649.527   22.882  262.467   4.6273  254.682   4.4923 7.784851 6.449227 
1 1 1    1   10    7 o  216.374   2.5341  468.115   10.845  465.791   14.297  471.265   16.644  215.754   3.3133  216.995   3.8352 -1.240753 5.068180 
1 1 1    1   10    8 o  429.496   5.6383  1857.07   45.927  1872.45   56.716  1827.75   78.276  432.292   6.5599  426.699   9.1723 5.592743 11.27667 
1 1 1    1   10    9 o  258.201   2.7912  667.079   14.414  667.192   20.390  666.966   20.378  258.223   3.9481  258.179   3.9465 0.4376221E-01 5.582312 
1 1 1    1   10   10 o   94.670   1.3968   88.890   2.6284   96.182   3.9942   83.322   3.4907   98.065   2.0365   91.275   1.9122 6.790367 2.793541 
1 1 1    1   10   11 o  251.856   3.3501  635.640   15.927  632.337   27.489  637.309   19.541  251.330   5.4688  252.383   3.8712 -1.052933 6.700276 
1 1 1    1   10   12 o  381.987   4.2326  1472.85   31.776  1391.36   48.995  1532.01   41.747  372.747   6.5721  391.227   5.3353 -18.47989 8.465144 
1 1 1    1   10   13 o  190.546   2.5580  368.174   9.4163  343.301   15.173  383.754   12.009  185.229   4.0957  195.864   3.0656 -10.63510 5.115902 
1 1 1    1   10   14 o  290.334   3.2389  848.383   18.377  820.354   29.028  867.131   23.741  286.284   5.0697  294.384   4.0323 -8.099670 6.477760 
1 1 1    1   10   15 o  210.045   2.7738  433.891   10.270  457.434   20.252  425.740   11.917  213.787   4.7365  206.302   2.8881 7.484665 5.547582 
1 1 1    1   10   16 o  165.560   2.0595  274.036   6.7440  275.328   10.347  273.082   8.8925  165.894   3.1185  165.225   2.6910 0.6689606 4.119021 
1 1 1    1   10   17 o  209.568   2.4152  437.335   9.7383  447.204   16.239  431.793   12.169  211.388   3.8412  207.748   2.9288 3.639557 4.830363 
1 1 1    1   10   18 o  196.231   2.5497  385.027   10.001  374.870   13.859  396.062   14.446  193.534   3.5805  198.927   3.6309 -5.392746 5.099363 
1 1 1    1   10   19 o   76.884   1.5395   58.444   2.2456   61.289   3.8849   57.017   2.7519   78.269   2.4818   75.500   1.8225 2.768883 3.079041 
1 1 1    1   10   20 o  156.897   2.2750  240.933   6.5247  259.868   12.185  233.321   7.7256  161.093   3.7821  152.702   2.5296 8.391708 4.550071 
1 1 1    1   10   21 o  180.227   2.1386  324.159   7.4204  328.884   12.333  321.478   9.2901  181.227   3.4026  179.227   2.5917 2.000519 4.277266 
1 1 1    1   10   22 o  230.023   3.1417  531.331   13.618  528.443   23.577  532.777   16.682  229.444   5.1379  230.603   3.6171 -1.158844 6.283461 
1 1 1    1   10   23 o  166.420   2.0139  276.813   6.4586  279.247   10.695  275.416   8.1029  166.965   3.2028  165.874   2.4425 1.090347 4.027859 
1 1 1    1   10   24 o  126.897   1.6664  162.068   4.1215  157.203   6.5647  165.233   5.2952  125.302   2.6196  128.493   2.0605 -3.191414 3.332829 
1 1 1    1   10   25 o  146.287   1.9211  213.874   5.5480  217.138   8.5925  211.540   7.2656  147.225   2.9182  145.349   2.4993 1.875519 3.842193 
1 1 1    1   10   26 o   88.869   1.5366   79.114   2.6301   78.900   4.3484   79.238   3.3027   88.759   2.4495   88.978   1.8559 -0.2182159 3.073210 
1 1 1    1   10   27 o   92.389   1.4708   85.470   2.7173   84.885   3.8722   86.037   3.8140   92.077   2.1027   92.702   2.0572 -0.6250076 2.941638 
1 1 1    1   10   28 o  235.938   2.6386  558.836   12.450  554.096   17.468  563.730   17.749  234.925   3.7178  236.951   3.7454 -2.026505 5.277259 
1 1 1    1   10   29 o  125.517   1.8179  157.288   4.5021  154.219   5.8756  161.652   7.0063  124.062   2.3680  126.972   2.7590 -2.909859 3.635878 
1 1 1    1   10   30 o   93.934   1.5748   88.380   2.9579   85.952   4.1485   90.890   4.2186   92.621   2.2395   95.246   2.2145 -2.625694 3.149549 
1 1 1    1   10   31 o   53.191   2.1700   27.993   2.2883   31.681   3.5331   25.328   3.0034   56.158   3.1457   50.223   2.9901 5.934731 4.340048 
1 1 1    1   10   32 o   55.918   1.9082   31.410   2.1331   31.102   3.0540   31.702   2.9807   55.647   2.7441   56.189   2.6524 -0.5421677 3.816417 
1 1 1    1   10   33 o  145.220   1.8409  211.502   5.3392  219.966   7.8063  204.063   7.3188  147.935   2.6384  142.506   2.5679 5.428848 3.681756 
1 1 1    1   10   34 o   35.232   2.6702   12.652   1.8649   14.653   2.6489   10.686   2.6259   38.045   3.4812   32.420   4.0499 5.625271 5.340463 
1 1 1    1   10   35 o   17.554   4.2764   2.6761   1.8834   1.2184   2.5028   4.5789   2.8596   14.407   5.7577   20.701   6.3244 -6.293808 8.552704 
1 1 1    1   10   36 o   40.988   2.7811   17.242   2.2765   18.581   3.2804   15.998   3.1618   42.542   3.8555   39.433   4.0091 3.108910 5.562170 
1 1 1    1   10   37 o   36.898   3.3704   13.631   2.4060   11.763   2.9774   17.146   4.0844   33.553   4.4369   40.244   5.0745 -6.691261 6.740705 
1 1 1    1   10   38 o   26.180   5.0211   8.0146   2.7016   9.0255   3.9261   7.1056   3.7233   27.739   7.0578   24.621   7.1438 3.117735 10.04219 
1 1 1    1   10   39 o   23.275   5.2468   6.5156   2.7565   6.0454   3.8810   6.9942   3.9157   22.526   7.4270   24.025   7.4131 -1.498566 10.49353 
1 1 1    1   10   40 o   17.972   5.6503   0.8445   4.1147   2.0034   5.5627  -0.5559   6.1145   18.581   8.0664   17.363   7.9142 1.217550 11.30056 
1 1 1    1   11    0 o   97.322   1.9655   95.689   3.7030   91.955   5.9572   98.041   4.7273   95.725   3.1189   98.919   2.3926 0.000000 0.000000 
1 1 1    1   11    1 o  276.757   3.4417  766.547   19.038  784.478   27.538  750.131   26.349  279.850   4.9201  273.665   4.8140 6.185059 6.883485 
1 1 1    1   11    2 o  158.694   1.7478  251.717   5.5435  257.819   8.0233  246.144   7.6681  160.532   2.4990  156.857   2.4443 3.675140 3.495622 
1 1 1    1   11    3 o  279.483   3.4776  782.280   19.436  790.799   27.790  774.125   27.192  280.969   4.9454  277.996   4.8906 2.972656 6.955261 
1 1 1    1   11    4 o  186.867   2.2140  347.004   8.1144  361.511   12.916  337.545   10.430  190.060   3.3979  183.674   2.8392 6.386398 4.427929 
1 1 1    1   11    5 o  196.082   2.3048  384.736   8.9476  384.666   13.656  384.789   11.844  196.058   3.4826  196.107   3.0199 -0.4910278E-01 4.609554 
1 1 1    1   11    6 o  172.753   2.0467  297.547   6.9662  304.372   10.884  292.812   9.0668  174.420   3.1199  171.087   2.6498 3.332535 4.093318 
1 1 1    1   11    7 o  644.127   6.9141  4165.66   89.067  4189.65  126.682  4142.20  125.250  645.954   9.8058  642.300   9.7501 3.653625 13.82819 
1 1 1    1   11    8 o  294.017   3.9205  845.707   21.069  818.323   24.940  913.942   39.369  285.961   4.3608  302.073   6.5165 -16.11188 7.841011 
1 1 1    1   11    9 o  349.498   3.7610  1222.08   26.278  1244.23   37.835  1201.44   36.525  352.552   5.3659  346.444   5.2714 6.109009 7.521961 
1 1 1    1   11   10 o  270.003   3.5587  736.620   18.398  754.646   23.067  705.109   30.499  274.622   4.1999  265.384   5.7463 9.238739 7.117468 
1 1 1    1   11   11 o  250.540   3.3454  624.593   15.656  638.129   27.763  618.281   18.958  252.487   5.4979  248.594   3.8131 3.893814 6.690759 
1 1 1    1   11   12 o  477.630   5.5450  2288.60   52.524  2267.22   79.411  2305.22   70.030  475.578   8.3489  479.683   7.2996 -4.105560 11.08999 
1 1 1    1   11   13 o  214.226   2.8743  457.964   11.577  462.846   20.220  455.583   14.120  215.051   4.7012  213.401   3.3084 1.649933 5.748603 
1 1 1    1   11   14 o  287.035   3.2490  811.231   17.675  865.678   30.758  784.386   21.598  294.077   5.2297  279.993   3.8568 14.08405 6.498024 
1 1 1    1   11   15 o  162.595   2.2260  263.679   6.4887  266.292   12.328  262.678   7.6314  163.136   3.7783  162.055   2.3546 1.081161 4.451911 
1 1 1    1   11   16 o  193.763   2.3480  376.360   9.0307  369.637   13.567  381.709   12.101  192.199   3.5295  195.327   3.0976 -3.127533 4.696026 
1 1 1    1   11   17 o  141.105   1.8428  199.929   5.1753  190.223   7.5905  208.361   7.0747  137.890   2.7524  144.321   2.4510 -6.431046 3.685535 
1 1 1    1   11   18 o  181.700   2.4080  330.247   8.7474  337.070   12.580  323.862   12.171  183.515   3.4276  179.885   3.3830 3.629501 4.815955 
1 1 1    1   11   19 o   73.981   1.4886   54.758   2.2019   54.507   3.1517   54.999   3.0775   73.815   2.1348   74.148   2.0752 -0.3330841 2.977266 
1 1 1    1   11   20 o  358.413   4.7653  1289.48   32.126  1296.00   55.957  1286.27   39.236  358.781   7.7981  358.046   5.4792 0.7351990 9.530629 
1 1 1    1   11   21 o  174.509   2.4102  300.373   7.4169  314.835   14.595  295.338   8.6118  177.236   4.1175  171.782   2.5066 5.453827 4.820441 
1 1 1    1   11   22 o  182.167   2.4805  332.955   8.1419  331.330   15.281  333.599   9.6212  181.783   4.2032  182.551   2.6352 -0.7686615 4.960964 
1 1 1    1   11   23 o  170.656   2.1525  288.573   7.1790  306.114   11.592  277.661   9.1433  174.791   3.3161  166.520   2.7454 8.270477 4.305073 
1 1 1    1   11   24 o   80.396   1.8323   64.787   2.7467   64.531   4.8563   64.908   3.3306   80.260   3.0254   80.532   2.0679 -0.2726746 3.664564 
1 1 1    1   11   25 o   38.298   2.3554   14.494   1.7239   15.405   2.9444   14.018   2.1265   39.189   3.7566   37.407   2.8423 1.781712 4.710739 
1 1 1    1   11   26 o   81.873   1.8258   63.676   2.6116   74.336   5.3404   60.325   2.9940   86.113   3.1008   77.632   1.9283 8.480247 3.651514 
1 1 1    1   11   27 o  138.508   1.8803  190.344   5.1041  201.414   8.1690  183.255   6.5372  141.755   2.8814  135.261   2.4165 6.494110 3.760561 
1 1 1    1   11   28 o   83.727   1.5573   70.169   2.6057   66.386   3.6425   74.133   3.7290   81.415   2.2370   86.038   2.1670 -4.623161 3.114516 
1 1 1    1   11   29 o   60.961   2.0603   37.210   2.5084   40.100   3.6233   34.551   3.4761   63.233   2.8650   58.689   2.9615 4.544197 4.120547 
1 1 1    1   11   30 o  138.745   2.0471  193.052   5.6783  188.023   7.8983  198.432   8.1694  136.878   2.8851  140.613   2.9049 -3.734421 4.094219 
1 1 1    1   11   31 o   43.116   2.5498   18.892   2.1622   17.598   3.3098   19.855   2.8559   41.788   3.9603   44.445   3.2128 -2.656933 5.099593 
1 1 1    1   11   32 o  101.774   1.5943  103.855   3.2438  107.711   4.6645  100.244   4.5139  103.603   2.2511   99.946   2.2582 3.656601 3.188584 
1 1 1    1   11   33 o   48.082   2.1523   23.265   2.0682   24.562   2.9729   22.049   2.8792   49.383   3.0100   46.781   3.0772 2.601677 4.304593 
1 1 1    1   11   34 f   54.452   1.8753   29.868   2.0413   28.593   2.8615   31.189   2.9129   53.263   2.6862   55.641   2.6176 -2.377182 3.750621 
1 1 1    1   11   35 o   34.551   3.0661   12.264   2.1169   11.777   2.9207   12.802   3.0725   33.835   4.3161   35.267   4.3560 -1.432674 6.132177 
1 1 1    1   11   36 o   48.023   2.5436   23.653   2.4415   24.294   3.4282   22.993   3.4779   48.709   3.5191   47.337   3.6735 1.371773 5.087141 
1 1 1    1   11   37 o   27.297   5.3998   8.2793   2.6841   9.5663   5.8044   7.9292   3.0272   27.960   9.0828   26.635   5.8423 1.325016 10.79955 
1 1 1    1   11   38 o   41.710   4.3614   19.658   3.3781   20.249   4.2565   18.653   5.5524   43.519   4.8904   39.902   7.2229 3.616459 8.722715 
1 1 1    1   11   39 o   23.238   5.8351   6.5808   3.3560   7.0837   4.1080   5.5716   5.8191   24.061   7.6240   22.415   8.8356 1.646498 11.67020 
1 1 1    1   11   40 o   17.772   7.9252   0.0000   0.0000  ?   ?    0.9215   5.7417  ?   ?    17.772   7.9252      ?      ? 
1 1 1    1   12    0 o  239.281   4.5167  567.992   20.030  557.351   24.081  591.886   36.085  235.822   5.1111  242.739   7.4483 0.000000 0.000000 
1 1 1    1   12    1 f   99.979   1.2966  100.250   2.5855  105.465   3.5914   94.639   3.7252  102.687   1.7487   97.272   1.9149 5.415154 2.593185 
1 1 1    1   12    2 o  259.047   3.0201  671.994   15.492  670.110   23.614  673.417   20.526  258.709   4.5638  259.385   3.9566 -0.6761475 6.040135 
1 1 1    1   12    3 o  405.280   4.3508  1645.54   35.261  1662.84   50.390  1628.93   49.359  407.363   6.1849  403.197   6.1209 4.165955 8.701643 
1 1 1    1   12    4 o  306.924   3.5712  938.780   21.565  967.182   33.906  919.484   27.947  310.773   5.4551  303.075   4.6105 7.698181 7.142493 
1 1 1    1   12    5 o  214.795   2.6887  461.632   11.550  464.233   16.424  459.087   16.246  215.393   3.8125  214.197   3.7924 1.196350 5.377482 
1 1 1    1   12    6 o  248.727   2.9100  618.617   14.311  621.963   21.986  616.157   18.851  249.298   4.4096  248.156   3.7983 1.142288 5.819946 
1 1 1    1   12    7 o  458.787   5.3151  2109.72   48.289  2112.86   63.988  2105.56   73.600  459.251   6.9665  458.323   8.0292 0.9273376 10.63019 
1 1 1    1   12    8 o  351.755   4.1022  1228.74   28.276  1190.61   36.247  1288.01   45.192  344.880   5.2550  358.631   6.3007 -13.75131 8.204450 
1 1 1    1   12    9 o  469.773   5.0402  2210.77   47.355  2213.51   67.069  2208.04   66.873  470.063   7.1340  469.483   7.1219 0.5802612 10.08049 
1 1 1    1   12   10 o  143.155   2.1445  202.486   5.9115  196.065   7.3640  214.125   9.9137  140.007   2.6298  146.303   3.3881 -6.295349 4.288964 
1 1 1    1   12   11 o  286.931   3.8071  824.011   20.576  824.467   35.716  823.785   25.172  286.942   6.2236  286.920   4.3867 0.2151489E-01 7.614226 
1 1 1    1   12   12 o  157.750   2.1753  249.898   6.5342  245.776   11.044  252.119   8.1049  156.736   3.5232  158.763   2.5525 -2.026871 4.350639 
1 1 1    1   12   13 o  304.714   3.5680  925.616   21.399  950.079   33.573  908.878   27.772  308.068   5.4490  301.360   4.6077 6.707581 7.135993 
1 1 1    1   12   14 o  372.501   4.1750  1373.44   29.642  1442.07   50.787  1337.98   36.505  379.402   6.6931  365.599   4.9925 13.80338 8.349964 
1 1 1    1   12   15 o  295.727   3.8173  871.662   20.241  885.057   38.492  866.543   23.797  297.199   6.4757  294.255   4.0437 2.944214 7.634529 
1 1 1    1   12   16 o  139.247   1.9559  193.971   5.4469  192.493   7.6668  195.478   7.7398  138.712   2.7636  139.783   2.7685 -1.071167 3.911785 
1 1 1    1   12   17 o  256.183   3.5890  657.979   18.320  732.946   26.185  586.091   25.641  270.509   4.8399  241.857   5.3009 28.65263 7.178029 
1 1 1    1   12   18 o   67.737   1.6517   45.396   2.2029   48.693   3.4821   43.195   2.8445   69.763   2.4956   65.711   2.1644 4.052055 3.303470 
1 1 1    1   12   19 o  247.457   3.1556  612.555   15.596  632.466   22.783  594.998   21.394  251.226   4.5344  243.687   4.3897 7.538986 6.311147 
1 1 1    1   12   20 o  162.186   2.1860  261.417   7.0468  280.029   10.703  247.176   9.3621  167.238   3.2001  157.135   2.9790 10.10313 4.372059 
1 1 1    1   12   21 o  201.196   2.3427  405.503   9.1126  405.187   14.936  405.690   11.501  201.093   3.7136  201.299   2.8568 -0.2062836 4.685311 
1 1 1    1   12   22 o  105.370   1.5430  109.476   3.0945  116.386   5.3332  105.969   3.7996  107.828   2.4730  102.912   1.8460 4.915535 3.086054 
1 1 1    1   12   23 o  115.510   1.9172  135.712   4.2049  126.699   7.0483  140.692   5.2393  112.460   3.1337  118.561   2.2096 -6.101173 3.834368 
1 1 1    1   12   24 o  103.338   1.6130  107.455   3.3155   96.474   4.7527  117.864   4.6273   98.161   2.4209  108.514   2.1321 -10.35268 3.225943 
1 1 1    1   12   25 o   90.437   1.6347   80.944   2.8972   86.530   4.6467   77.391   3.7057   92.950   2.4995   87.925   2.1073 5.025719 3.269326 
1 1 1    1   12   26 o  104.348   1.8665  109.197   3.6798  108.765   6.3407  109.416   4.5186  104.160   3.0437  104.536   2.1613 -0.3763199 3.733020 
1 1 1    1   12   27 o  128.640   2.0055  170.422   4.7580  153.737   8.3545  178.431   5.7884  123.791   3.3744  133.489   2.1681 -9.698074 4.010933 
1 1 1    1   12   28 o   60.240   1.7710   36.375   2.1328   36.046   3.0531   36.688   2.9806   59.972   2.5455   60.508   2.4630 -0.5354996 3.541992 
1 1 1    1   12   29 o  122.333   1.9235  149.525   4.6974  141.046   6.4124  159.344   6.9007  118.606   2.7033  126.060   2.7371 -7.454735 3.846966 
1 1 1    1   12   30 o   78.212   1.8756   61.371   2.9334   61.677   4.1180   61.056   4.1795   78.412   2.6259   78.012   2.6788 0.4003601 3.751169 
1 1 1    1   12   31 o   86.234   1.6109   74.555   2.7779   73.526   3.8934   75.623   3.9647   85.629   2.2734   86.840   2.2827 -1.211853 3.221714 
1 1 1    1   12   32 o  109.349   2.0667  120.656   4.4378  122.148   5.7743  118.502   6.9364  110.245   2.6188  108.454   3.1979 1.790962 4.133379 
1 1 1    1   12   33 o   41.244   2.3750   17.184   1.9586   17.702   2.7901   16.682   2.7502   41.859   3.3328   40.629   3.3845 1.230530 4.749981 
1 1 1    1   12   34 o   41.998   2.3231   17.870   1.9504   17.172   2.7471   18.580   2.7697   41.162   3.3370   42.834   3.2330 -1.672707 4.646238 
1 1 1    1   12   35 o   27.892   4.3948   8.4915   2.3663   8.9720   3.6661   8.1484   3.0980   28.461   6.5691   27.324   5.8398 1.137238 8.789594 
1 1 1    1   12   36 o   49.637   3.5326   26.591   3.0331   27.431   3.5421   24.280   5.8728   51.774   3.4207   47.500   6.1820 4.274796 7.065269 
1 1 1    1   12   37 o   47.832   4.1037   25.988   3.6055   20.968   6.0551   28.746   4.4879   43.230   7.0033   52.434   4.2795 -9.204285 8.207353 
1 1 1    1   12   38 o   40.218   5.1045   0.0000   0.0000  ?   ?    17.495   4.1059  ?   ?    40.218   5.1045      ?      ? 
1 1 1    1   12   39 o   42.365   3.7264   19.763   3.1527   21.289   4.5580   18.364   4.3653   43.996   5.1801   40.733   5.3584 3.262363 7.452859 
1 1 1    1   12   40 o   25.709   6.4371   9.6796   4.1594   11.095   6.0001   8.3706   5.7711   27.252   9.2346   24.166   8.9704 3.086060 12.87424 
1 1 1    1   13    0 o  179.875   3.4537  318.313   11.435  309.095   13.638  340.130   20.981  175.654   3.8864  184.097   5.7104 0.000000 0.000000 
1 1 1    1   13    1 o  190.274   2.2554  359.362   8.4150  376.252   13.418  348.413   10.804  193.923   3.4596  186.625   2.8945 7.297958 4.510776 
1 1 1    1   13    2 o  343.490   4.0021  1181.91   27.220  1177.79   41.490  1185.03   36.066  342.931   6.0493  344.049   5.2415 -1.117554 8.004159 
1 1 1    1   13    3 o  292.904   3.1556  858.594   18.486  857.282   26.099  859.914   26.187  292.679   4.4586  293.128   4.4669 -0.4486694 6.311298 
1 1 1    1   13    4 o  217.515   2.5500  473.312   10.983  473.698   16.757  473.020   14.542  217.585   3.8507  217.445   3.3439 0.1407623 5.099962 
1 1 1    1   13    5 o  190.364   2.4036  362.320   9.1468  369.442   13.179  355.701   12.705  192.167   3.4290  188.561   3.3690 3.606308 4.807112 
1 1 1    1   13    6 o  405.058   4.6997  1640.77   37.599  1659.57   58.079  1627.20   49.331  407.003   7.1350  403.113   6.1188 3.890228 9.399357 
1 1 1    1   13    7 o  241.775   3.0355  584.930   14.678  582.965   20.714  586.911   20.801  241.367   4.2910  242.183   4.2946 -0.8154144 6.070906 
1 1 1    1   13    8 o  358.228   4.1706  1284.59   29.580  1286.06   45.158  1283.49   39.149  358.377   6.3003  358.079   5.4665 0.2986755 8.341266 
1 1 1    1   13    9 o  384.358   4.4551  1483.22   34.074  1523.73   46.302  1435.37   50.327  390.126   5.9342  378.590   6.6466 11.53607 8.910232 
1 1 1    1   13   10 o  164.179   2.1367  269.163   7.0072  278.699   10.226  260.722   9.6211  166.915   3.0632  161.443   2.9797 5.471558 4.273413 
1 1 1    1   13   11 o  197.021   2.5175  388.257   9.9165  391.815   14.246  384.913   13.812  197.896   3.5994  196.147   3.5209 1.748810 5.035091 
1 1 1    1   13   12 o  243.526   3.4354  588.169   16.210  614.938   26.709  572.559   20.395  247.849   5.3882  239.203   4.2632 8.645767 6.870722 
1 1 1    1   13   13 o  272.787   3.0628  746.280   16.227  737.977   26.224  751.432   20.656  271.530   4.8290  274.045   3.7687 -2.514252 6.125526 
1 1 1    1   13   14 o  292.655   3.4316  859.674   19.972  834.487   29.625  880.661   27.042  288.696   5.1308  296.614   4.5584 -7.918030 6.863281 
1 1 1    1   13   15 o   93.842   1.6984   87.737   2.8704   88.905   5.4173   87.281   3.3846   94.268   2.8734   93.416   1.8116 0.8520889 3.396771 
1 1 1    1   13   16 o  139.132   2.0475  197.258   5.5494  175.797   8.6218  212.438   7.2510  132.542   3.2525  145.723   2.4880 -13.18050 4.094944 
1 1 1    1   13   17 o  412.869   4.8069  1715.72   39.556  1634.61   57.510  1788.54   54.492  403.509   7.1263  422.230   6.4529 -18.72098 9.613759 
1 1 1    1   13   18 o  231.215   2.7637  536.119   12.675  529.201   19.133  541.529   16.920  229.863   4.1618  232.568   3.6376 -2.705154 5.527461 
1 1 1    1   13   19 o  136.950   2.6832  195.855   6.7889  165.812   11.657  211.273   8.3511  128.617   4.5318  145.284   2.8741 -16.66704 5.366362 
1 1 1    1   13   20 o  119.907   1.5557  143.884   3.7304  142.985   5.3064  144.762   5.2452  119.536   2.2196  120.277   2.1805 -0.7417755 3.111437 
1 1 1    1   13   21 o  153.221   1.8800  234.759   5.5519  236.004   9.1818  234.042   6.9705  153.518   2.9905  152.923   2.2791 0.5954742 3.759938 
1 1 1    1   13   22 o  112.674   1.5909  125.517   3.3976  131.887   5.8914  122.343   4.1588  114.774   2.5665  110.574   1.8805 4.200691 3.181731 
1 1 1    1   13   23 o  166.033   2.1060  276.325   6.9129  274.973   10.598  277.326   9.1202  165.657   3.1988  166.409   2.7403 -0.7517853 4.212051 
1 1 1    1   13   24 o   75.504   1.5843   57.813   2.3017   54.249   3.7516   59.965   2.9147   73.602   2.5486   77.407   1.8827 -3.804962 3.168569 
1 1 1    1   13   25 o  184.758   2.3053  342.228   8.4205  342.608   12.927  341.948   11.098  184.810   3.4974  184.707   3.0042 0.1032715 4.610512 
1 1 1    1   13   26 o  171.769   2.5925  296.457   8.8629  259.686   12.388  335.015   12.685  160.812   3.8517  182.725   3.4712 -21.91208 5.185024 
1 1 1    1   13   27 o   77.525   1.6607   60.006   2.4832   60.934   4.1099   59.472   3.1163   77.979   2.6353   77.071   2.0217 0.9080200 3.321459 
1 1 1    1   13   28 o  131.150   1.8534  172.031   4.8036  169.925   6.3061  174.942   7.4142  130.219   2.4214  132.081   2.8067 -1.861145 3.706822 
1 1 1    1   13   29 o   50.230   2.2094   25.516   2.1850   24.193   3.3522   26.494   2.8811   49.070   3.4158   51.390   2.8032 -2.320538 4.418734 
1 1 1    1   13   30 o   70.421   1.7078   49.681   2.4038   51.038   3.4745   48.435   3.3291   71.341   2.4351   69.501   2.3950 1.839600 3.415530 
1 1 1    1   13   31 f  106.606   1.7424  113.750   3.6772  111.869   4.8475  116.299   5.6435  105.597   2.2953  107.615   2.6221 -2.017372 3.484772 
1 1 1    1   13   32 o   56.755   1.9737   32.467   2.2327   33.374   3.0608   31.436   3.2641   57.620   2.6561   55.891   2.9201 1.729107 3.947338 
1 1 1    1   13   33 o   66.066   1.7497   43.937   2.3104   42.023   3.2628   45.861   3.2719   64.614   2.5248   67.517   2.4230 -2.903809 3.499400 
1 1 1    1   13   34 o   38.809   3.1673   16.392   2.2738   18.547   2.8576   12.671   3.7541   42.730   3.3438   34.889   5.3801 7.840939 6.334526 
1 1 1    1   13   35 o   25.981   5.2219   7.6835   2.6460   6.8550   5.2883   7.9602   3.0560   25.024   8.6606   26.938   5.8367 -1.913858 10.44382 
1 1 1    1   13   36 o   26.721   4.6519   7.7609   2.4690   10.684   3.8990   5.8044   3.1900   30.760   6.5347   22.682   6.6225 8.077948 9.303758 
1 1 1    1   13   37 o   14.952   4.7966  -1.5157   3.1468  -6.5801   5.7379   0.6628   3.7633   14.236   6.8513   15.668   6.7147 -1.432302 9.593125 
1 1 1    1   13   38 o   29.525   4.7910   10.111   2.9106   14.423   4.2798   6.4013   3.9699   35.972   5.9489   23.077   7.5116 12.89477 9.581908 
1 1 1    1   13   39 o   34.886   4.3829   14.171   2.9703   12.553   4.2442   15.723   4.1583   32.277   6.7890   37.495   5.5451 -5.218273 8.765807 
1 1 1    1   14    0 o   59.603   1.6320   35.703   1.9363   38.106   2.7528   33.351   2.7240   61.605   2.2407   57.601   2.3733 0.000000 0.000000 
1 1 1    1   14    1 o  271.126   3.5876  735.737   18.335  735.927   31.777  735.641   22.449  271.110   5.8605  271.143   4.1398 -0.3219604E-01 7.175150 
1 1 1    1   14    2 f  209.498   2.4731  437.619   10.214  447.671   15.925  430.594   13.313  211.528   3.7644  207.469   3.2085 4.059265 4.946199 
1 1 1    1   14    3 o  198.680   2.6541  393.523   9.9156  399.087   17.328  390.814   12.091  199.704   4.3385  197.657   3.0585 2.047028 5.308191 
1 1 1    1   14    4 o  160.788   1.9367  258.305   6.1589  260.544   9.4594  256.657   8.1144  161.389   2.9306  160.187   2.5328 1.202286 3.873441 
1 1 1    1   14    5 o  457.601   5.3049  2098.68   48.072  2094.40   73.270  2101.91   63.699  457.128   8.0142  458.075   6.9529 -0.9467773 10.60988 
1 1 1    1   14    6 o  388.667   4.5307  1509.84   34.741  1530.03   53.909  1495.50   45.433  390.842   6.8965  386.492   5.8776 4.349945 9.061335 
1 1 1    1   14    7 o  250.047   2.9396  624.646   14.516  631.484   22.433  619.720   19.038  251.212   4.4650  248.883   3.8247 2.329391 5.879176 
1 1 1    1   14    8 o  190.645   2.1052  363.504   8.0259  367.089   11.464  360.058   11.240  191.566   2.9921  189.724   2.9623 1.842972 4.210417 
1 1 1    1   14    9 o  152.486   1.8690  233.071   5.6628  237.126   7.6232  228.079   8.4587  153.972   2.4755  151.001   2.8009 2.970703 3.738044 
1 1 1    1   14   10 o  344.053   4.0021  1187.79   27.360  1210.18   36.856  1160.30   40.836  347.698   5.2999  340.408   5.9981 7.290100 8.004175 
1 1 1    1   14   11 o  297.193   3.2185  883.833   19.129  877.162   26.877  890.681   27.232  296.057   4.5391  298.329   4.5641 -2.271545 6.436982 
1 1 1    1   14   12 o  162.385   2.3619  265.370   7.6252  242.367   11.067  286.158   10.521  155.641   3.5554  169.129   3.1103 -13.48755 4.723830 
1 1 1    1   14   13 o  190.195   2.5325  354.030   8.4844  378.717   16.807  345.588   9.8286  194.521   4.3201  185.869   2.6440 8.651779 5.064973 
1 1 1    1   14   14 o  331.090   3.6967  1101.28   23.809  1082.98   38.260  1112.84   30.416  328.779   5.8184  333.401   4.5615 -4.622223 7.393344 
1 1 1    1   14   15 o  292.267   3.8957  858.151   21.544  848.857   36.945  862.940   26.520  290.971   6.3486  293.564   4.5168 -2.593079 7.791462 
1 1 1    1   14   16 o  297.784   5.2996  888.657   31.563  888.657   31.563  ?   ?   297.784   5.2996  ?   ?       ?      ? 
1 1 1    1   14   17 o  256.594   3.0484  657.747   15.427  669.532   23.991  649.440   20.143  258.517   4.6402  254.672   3.9546 3.844818 6.096776 
1 1 1    1   14   18 o  201.592   2.6336  405.534   10.591  426.969   15.681  387.557   14.360  206.466   3.7976  196.718   3.6500 9.747650 5.267237 
1 1 1    1   14   19 o  207.254   3.7062  417.685   11.808  452.291   28.341  410.416   12.989  212.056   6.6824  202.452   3.2078 9.604355 7.412471 
1 1 1    1   14   20 o  154.020   1.8283  236.994   5.6226  245.167   8.2384  229.867   7.6927  156.498   2.6321  151.542   2.5381 4.956604 3.656521 
1 1 1    1   14   21 o  140.089   1.8632  196.848   5.1659  193.897   7.8645  199.089   6.8513  139.152   2.8259  141.027   2.4291 -1.875931 3.726379 
1 1 1    1   14   22 o  124.057   1.6731  153.223   3.9602  156.837   6.7304  151.309   4.8979  125.151   2.6889  122.963   1.9916 2.187958 3.346148 
1 1 1    1   14   23 o  119.912   2.2084   0.0000   0.0000  ?   ?   143.936   5.2962  ?   ?   119.912   2.2084      ?      ? 
1 1 1    1   14   24 o  138.126   1.8048  189.631   4.7637  196.022   8.0874  186.235   5.8949  139.863   2.8912  136.389   2.1611 3.474197 3.609572 
1 1 1    1   14   25 o  192.529   2.3942  372.437   9.1379  367.156   13.820  376.539   12.180  191.272   3.6127  193.785   3.1427 -2.512375 4.788383 
1 1 1    1   14   26 o  146.360   2.2591  208.466   6.0277  230.282   11.367  199.931   7.1097  151.449   3.7526  141.270   2.5163 10.17850 4.518176 
1 1 1    1   14   27 o  140.752   2.2366  191.388   5.6734  215.853   10.957  182.427   6.6315  146.575   3.7377  134.928   2.4574 11.64671 4.473199 
1 1 1    1   14   28 o   42.750   2.5721   17.940   2.1677   20.906   3.4386   15.984   2.7926   45.607   3.7698   39.893   3.5001 5.714333 5.144108 
1 1 1    1   14   29 o  149.388   2.3945  223.470   6.9710  228.089   11.249  220.590   8.8820  150.553   3.7359  148.223   2.9962 2.330215 4.788971 
1 1 1    1   14   30 o   65.914   1.9192   43.702   2.5087   44.324   3.3509   42.908   3.7841   66.466   2.5208   65.361   2.8947 1.104561 3.838463 
1 1 1    1   14   31 o  113.201   1.9117  128.757   4.3270  132.022   6.2077  125.671   6.0346  114.595   2.7085  111.807   2.6987 2.788544 3.823487 
1 1 1    1   14   32 o   58.905   2.2166   33.778   2.4942   31.170   3.0509   39.034   4.3314   55.653   2.7410   62.158   3.4842 -6.504509 4.433121 
1 1 1    1   14   33 o   52.581   2.3899   27.688   2.3644   28.937   4.1514   27.089   2.8765   53.340   3.8915   51.823   2.7753 1.517601 4.779743 
1 1 1    1   14   34 o   47.060   2.1568   22.490   2.0259   22.143   2.9469   22.801   2.7896   46.692   3.1557   47.429   2.9408 -0.7368469 4.313556 
1 1 1    1   14   35 o   17.355   4.7441   1.9364   2.3807   4.1794   3.7293   0.3936   3.0929   20.335   7.2494   14.375   6.1214 5.960356 9.488164 
1 1 1    1   14   36 o   17.751   4.6486   2.9738   2.2026   2.5273   3.0970   3.4309   3.1332   17.031   6.5089   18.471   6.6388 -1.440693 9.297288 
1 1 1    1   14   37 o   75.269   2.4864   58.407   3.7187   49.818   5.0888   68.251   5.4476   69.238   3.6748   81.300   3.3503 -12.06215 4.972810 
1 1 1    1   14   38 f   43.765   4.3058   21.355   3.4901   21.142   4.2239   21.812   6.1964   44.351   4.7619   43.179   7.1753 1.172085 8.611667 
1 1 1    1   14   39 f   22.381   5.0745   5.6820   2.8678   9.9812   4.1886   1.8881   3.9347   28.122   7.3614   16.640   6.9866 11.48147 10.14902 
1 1 1    1   15    0 o  356.342   5.4449  1272.87   38.764  1275.26   54.923  1270.50   54.719  356.675   7.7074  356.010   7.6930 0.000000 0.000000 
1 1 1    1   15    1 o  428.029   4.9649  1835.29   42.065  1834.66   64.255  1835.77   55.646  427.912   7.5080  428.146   6.4985 -0.2337341 9.929731 
1 1 1    1   15    2 o  184.645   2.3549  338.335   8.6426  364.865   13.134  318.072   11.478  190.976   3.4385  178.314   3.2185 12.66176 4.709775 
1 1 1    1   15    3 o  299.053   3.9531  895.737   22.359  893.788   38.466  896.732   27.478  298.756   6.4376  299.349   4.5896 -0.5933533 7.906175 
1 1 1    1   15    4 o  305.669   3.8055  935.055   23.261  925.480   32.578  945.013   33.225  304.074   5.3570  307.264   5.4065 -3.189423 7.611015 
1 1 1    1   15    5 f  205.985   2.7865  421.060   10.694  433.969   19.096  415.161   12.908  208.248   4.5848  203.722   3.1682 4.526093 5.572954 
1 1 1    1   15    6 o  302.498   3.2657  915.718   19.757  916.860   27.973  914.581   27.910  302.686   4.6208  302.310   4.6161 0.3761597 6.531438 
1 1 1    1   15    7 o  357.832   3.8551  1281.83   27.590  1282.44   39.054  1281.22   38.982  357.917   5.4558  357.748   5.4482 0.1685791 7.710280 
1 1 1    1   15    8 o  326.197   3.8117  1063.87   24.568  1056.79   32.282  1073.62   37.873  324.935   4.9675  327.460   5.7828 -2.524902 7.623482 
1 1 1    1   15    9 f  276.865   3.4697  767.100   19.211  760.371   26.923  774.080   27.420  275.630   4.8840  278.101   4.9298 -2.471252 6.939491 
1 1 1    1   15   10 o   58.450   2.0181   37.254   2.1096   42.749   2.5955   26.558   3.6213   65.378   1.9850   51.523   3.5143 13.85477 4.036143 
1 1 1    1   15   11 o  163.031   2.0107  265.336   6.4788  269.390   9.9921  262.396   8.5102  164.099   3.0445  161.963   2.6272 2.136230 4.021368 
1 1 1    1   15   12 o   90.020   1.6453   81.272   2.9432   79.036   4.3860   83.103   3.9698   88.889   2.4671   91.150   2.1776 -2.261093 3.290691 
1 1 1    1   15   13 o  148.844   1.9190  221.962   5.6515  219.356   8.6217  223.926   7.4834  148.072   2.9113  149.615   2.5009 -1.543793 3.837991 
1 1 1    1   15   14 o  456.821   5.0826  2094.74   44.985  2090.35   73.309  2097.39   56.972  456.246   8.0340  457.396   6.2279 -1.150269 10.16518 
1 1 1    1   15   15 o  272.272   3.2268  740.055   17.312  756.519   27.032  728.607   22.541  274.796   4.9185  269.748   4.1782 5.048004 6.453585 
1 1 1    1   15   16 o  171.506   2.5484  294.924   8.5837  291.976   13.445  296.953   11.152  170.763   3.9367  172.248   3.2373 -1.484970 5.096863 
1 1 1    1   15   17 o  144.156   2.0598  203.812   5.2634  217.058   10.313  199.146   6.1206  147.230   3.5022  141.083   2.1692 6.147537 4.119557 
1 1 1    1   15   18 o   96.073   1.6170   92.747   3.0768   89.402   4.6420   95.368   4.1091   94.517   2.4557   97.630   2.1044 -3.112556 3.234029 
1 1 1    1   15   19 o   94.592   1.8443   89.577   3.1924   89.535   5.8442   89.595   3.8113   94.557   3.0903   94.627   2.0138 -0.6938934E-01 3.688562 
1 1 1    1   15   20 o  104.446   1.8144  109.021   3.5896  108.631   4.4131  109.784   6.1705  104.188   2.1179  104.703   2.9467 -0.5154648 3.628797 
1 1 1    1   15   21 o  110.108   1.6490  121.691   3.6185  126.189   4.9705  116.620   5.2778  112.284   2.2134  107.932   2.4450 4.351524 3.298013 
1 1 1    1   15   22 o  125.488   1.7722  153.479   4.2637  172.142   7.3079  143.847   5.2498  131.099   2.7871  119.878   2.1896 11.22169 3.544395 
1 1 1    1   15   23 o  174.006   3.2750  306.225   9.0202  301.059   20.348  307.488   10.063  172.825   5.8868  175.188   2.8721 -2.362976 6.550049 
1 1 1    1   15   24 o  208.251   2.8484  421.899   10.262  462.781   21.006  409.084   11.761  214.464   4.8973  202.039   2.9105 12.42509 5.696850 
1 1 1    1   15   25 o  143.824   2.2973  208.268   6.4855  203.183   10.135  211.795   8.4398  142.289   3.5613  145.360   2.9031 -3.070618 4.594667 
1 1 1    1   15   26 o  101.957   1.7202  104.298   3.4696  103.044   5.2960  105.242   4.5925  101.405   2.6113  102.509   2.2400 -1.104141 3.440448 
1 1 1    1   15   27 f   98.936   1.9034   95.107   3.3093  104.502   6.6179   91.975   3.8213  102.036   3.2429   95.836   1.9937 6.199638 3.806755 
1 1 1    1   15   28 o   97.050   1.9132   92.965   3.2912   97.720   6.4271   91.274   3.8317   98.641   3.2578   95.460   2.0070 3.181808 3.826369 
1 1 1    1   15   29 o  142.326   3.1579  205.441   8.5128  207.573   10.507  201.367   14.522  143.623   3.6580  141.028   5.1487 2.595078 6.315823 
1 1 1    1   15   30 o   92.399   1.8688   85.109   3.4402   93.243   5.1461   78.536   4.6258   96.358   2.6703   88.441   2.6152 7.917633 3.737598 
1 1 1    1   15   31 o   79.526   2.1224   63.954   3.2948   62.278   5.2288   65.058   4.2432   78.598   3.3263   80.454   2.6370 -1.855064 4.244777 
1 1 1    1   15   32 o   47.056   2.0893   22.233   1.9610   20.946   2.6567   23.772   2.9067   45.574   2.9147   48.539   2.9942 -2.965458 4.178595 
1 1 1    1   15   33 o   37.388   2.5858   14.216   1.9327   14.790   2.7754   13.676   2.6929   38.122   3.6402   36.653   3.6735 1.469440 5.171601 
1 1 1    1   15   34 o   38.860   2.8611   15.501   2.2195   16.854   3.1920   14.235   3.0881   40.528   3.9381   37.192   4.1516 3.335640 5.722227 
1 1 1    1   15   35 o   41.844   2.8009   18.063   2.3415   19.266   3.3645   16.933   3.2606   43.216   3.8927   40.472   4.0282 2.744213 5.601734 
1 1 1    1   15   36 o   22.811   5.6631   5.9289   3.2281   6.9558   3.9932   3.9922   5.4840   24.393   7.4778   21.230   8.5068 3.163031 11.32623 
1 1 1    1   15   37 o   26.299   4.9288   8.0822   2.8784   3.8439   3.9688   12.786   4.1809   19.411   7.3829   33.186   6.5318 -13.77540 9.857594 
1 1 1    1   15   38 o   21.073   5.7057   3.9338   3.3954   1.1015   4.2438   8.9716   5.6599   16.351   7.0712   25.794   8.9565 -9.443605 11.41147 
1 1 1    1   16    0 o  159.550   3.2146  250.376   9.3998  267.551   17.374  243.269   11.177  163.270   5.3332  155.830   3.5904 0.000000 0.000000 
1 1 1    1   16    1 o  255.158   2.7795  649.061   14.146  621.441   19.174  682.054   20.956  249.225   3.8468  261.091   4.0131 -11.86571 5.559041 
1 1 1    1   16    2 o  263.580   3.0928  692.617   16.063  709.975   25.101  680.577   20.904  266.353   4.7119  260.807   4.0076 5.545380 6.185673 
1 1 1    1   16    3 o  219.018   2.5891  480.298   11.239  477.006   17.048  482.829   14.947  218.346   3.9040  219.689   3.4018 -1.342850 5.178184 
1 1 1    1   16    4 o  212.434   3.0177  449.971   12.493  458.679   20.160  444.542   15.917  214.082   4.7085  210.787   3.7757 3.294647 6.035405 
1 1 1    1   16    5 o  353.620   4.6990  1234.62   30.722  1299.26   55.907  1206.65   36.772  360.051   7.7638  347.189   5.2957 12.86172 9.397967 
1 1 1    1   16    6 o  155.814   1.9512  240.965   5.9499  251.770   9.5392  234.085   7.6122  158.646   3.0064  152.981   2.4879 5.665161 3.902375 
1 1 1    1   16    7 o  250.170   2.7269  625.664   13.635  639.949   19.718  612.574   18.875  252.903   3.8982  247.437   3.8141 5.465485 5.453808 
1 1 1    1   16    8 o  147.212   1.8541  217.426   5.4383  226.068   7.4674  207.667   7.9357  150.338   2.4835  144.086   2.7538 6.251770 3.708270 
1 1 1    1   16    9 o  400.563   4.9818  1606.90   39.895  1580.03   55.504  1635.62   57.384  397.107   6.9886  404.020   7.1016 -6.912994 9.963578 
1 1 1    1   16   10 o  254.358   3.0040  648.753   15.168  658.229   20.334  636.864   22.776  256.469   3.9642  252.246   4.5147 4.222961 6.008072 
1 1 1    1   16   11 o  428.119   4.9833  1832.28   42.078  1868.48   65.453  1806.78   54.935  431.628   7.5821  424.611   6.4688 7.017426 9.966619 
1 1 1    1   16   12 o  219.533   2.6358  482.243   11.442  482.957   17.556  481.716   15.087  219.661   3.9962  219.405   3.4381 0.2561493 5.271638 
1 1 1    1   16   13 o  161.178   2.0340  260.840   6.5109  251.510   9.7035  268.480   8.7810  158.541   3.0603  163.814   2.6802 -5.273102 4.067992 
1 1 1    1   16   14 o  367.262   4.1098  1346.64   29.050  1373.05   48.366  1331.74   36.333  369.940   6.5370  364.583   4.9828 5.357147 8.219522 
1 1 1    1   16   15 o  144.256   1.8157  203.968   4.9530  221.077   8.6889  195.732   6.0283  148.634   2.9229  139.877   2.1549 8.756531 3.631384 
1 1 1    1   16   16 o  354.166   4.1451  1261.62   29.156  1235.85   43.657  1282.36   39.172  350.812   6.2223  357.521   5.4783 -6.708527 8.290257 
1 1 1    1   16   17 o  163.084   2.3138  269.135   7.2277  256.256   11.954  276.556   9.0743  159.944   3.7369  166.224   2.7295 -6.280258 4.627575 
1 1 1    1   16   18 o   87.103   1.7508   74.008   2.8655   81.502   5.1086   70.568   3.4612   90.227   2.8310   83.979   2.0608 6.247421 3.501611 
1 1 1    1   16   19 o   90.596   1.7816   84.420   2.9025   76.926   5.3399   87.562   3.4578   87.643   3.0464   93.549   1.8481 -5.906303 3.563184 
1 1 1    1   16   20 o  314.003   3.9756  978.684   24.715  906.647   32.304  1080.37   38.380  300.326   5.3782  327.680   5.8563 -27.35468 7.951200 
1 1 1    1   16   21 o   80.087   1.5850   62.709   2.4769   70.840   4.0608   57.892   3.1257   84.119   2.4138   76.055   2.0549 8.063316 3.169989 
1 1 1    1   16   22 o  131.148   2.5742  174.715   5.0589  169.138   12.201  175.873   5.5593  129.743   4.7020  132.554   2.0970 -2.811432 5.148384 
1 1 1    1   16   23 o  133.547   2.7305  186.363   5.4479  168.051   12.943  190.306   6.0058  129.226   5.0078  137.869   2.1781 -8.643158 5.460957 
1 1 1    1   16   24 o  176.152   2.5849  302.700   8.2644  332.305   15.680  291.312   9.7249  181.819   4.3120  170.484   2.8521 11.33464 5.169886 
1 1 1    1   16   25 f   59.448   1.9185   34.953   2.2465   37.996   3.5533   32.927   2.8996   61.567   2.8857   57.329   2.5289 4.238060 3.836998 
1 1 1    1   16   26 o   99.679   2.1162   99.797   4.1300  100.313   5.3307   99.021   6.5322  100.034   2.6644   99.324   3.2884 0.7103195 4.232323 
1 1 1    1   16   27 o  108.244   1.7888  117.336   3.8277  118.126   5.8859  116.757   5.0387  108.540   2.7114  107.947   2.3339 0.5936432 3.577516 
1 1 1    1   16   28 o   53.871   2.5056   29.282   2.3588   28.985   4.6376   29.386   2.7397   53.611   4.3253   54.130   2.5307 -0.5196495 5.011220 
1 1 1    1   16   29 o   42.748   2.7313   18.463   2.3227   18.910   3.1495   17.930   3.4392   43.336   3.6339   42.160   4.0787 1.175690 5.462684 
1 1 1    1   16   30 o  102.849   1.7454  105.777   3.5617  102.695   4.7170  109.865   5.4323  101.138   2.3319  104.560   2.5977 -3.421829 3.490851 
1 1 1    1   16   31 o   81.823   1.7566   67.316   2.8507   67.456   3.7971   67.136   4.3153   81.948   2.3168   81.698   2.6410 0.2492523 3.513164 
1 1 1    1   16   32 o   67.090   1.9015   45.496   2.5181   44.565   3.8658   46.182   3.3186   66.446   2.9090   67.733   2.4498 -1.286758 3.803098 
1 1 1    1   16   33 o   64.214   1.7600   41.622   2.2586   43.826   3.2199   39.487   3.1690   65.898   2.4431   62.529   2.5340 3.368835 3.519933 
1 1 1    1   16   34 o   36.935   2.9874   14.110   2.2066   13.903   3.1105   14.320   3.1310   36.657   4.2427   37.214   4.2068 -0.5567894 5.974717 
1 1 1    1   16   35 o   30.025   3.9676   9.8465   2.3296   9.1605   3.3178   10.514   3.2718   28.622   5.9894   31.427   5.2054 -2.805048 7.935285 
1 1 1    1   16   36 o   49.572   3.7754   25.168   3.5763   22.211   4.3582   31.263   6.2578   45.712   4.7670   53.433   5.8557 -7.721523 7.550744 
1 1 1    1   16   37 o   36.418   4.2306   14.991   2.9822   12.860   4.2092   17.138   4.2257   33.225   6.5682   39.612   5.3339 -6.387516 8.461209 
1 1 1    1   16   38 o   20.639   5.6597   3.8007   3.2817   1.5263   4.0452   8.1787   5.6126   16.483   7.0094   24.795   8.8880 -8.312561 11.31936 
1 1 1    1   17    0 o  746.212   16.186  5635.93  241.014  5564.60  336.549  5711.03  345.309  741.412   22.744  751.013   23.037 0.000000 0.000000 
1 1 1    1   17    1 o  397.276   4.6291  1577.34   36.299  1601.72   56.257  1559.95   47.513  399.852   7.0348  394.699   6.0189 5.152161 9.258221 
1 1 1    1   17    2 o  430.207   4.9957  1857.22   42.667  1828.04   64.089  1880.45   57.182  427.116   7.5025  433.297   6.5984 -6.180573 9.991319 
1 1 1    1   17    3 o  442.518   5.1303  1964.34   45.028  1980.93   60.079  1943.08   68.017  444.708   6.7548  440.327   7.7234 4.381165 10.26057 
1 1 1    1   17    4 f  464.985   5.4254  2154.06   49.551  2102.00   63.925  2232.42   78.428  458.073   6.9776  471.897   8.3099 -13.82346 10.85087 
1 1 1    1   17    5 o  395.586   4.2582  1566.96   33.690  1568.62   47.688  1565.30   47.601  395.796   6.0244  395.378   6.0197 0.4178772 8.516465 
1 1 1    1   17    6 o  372.708   4.0166  1390.07   29.929  1416.00   43.070  1365.85   41.618  376.064   5.7264  369.352   5.6340 6.712067 8.033256 
1 1 1    1   17    7 o  375.828   4.0613  1414.27   30.525  1422.81   43.420  1405.93   42.923  376.948   5.7594  374.709   5.7276 2.239624 8.122529 
1 1 1    1   17    8 o  288.141   3.3781  832.008   19.300  823.922   29.202  838.279   25.717  286.877   5.0896  289.405   4.4430 -2.527924 6.756103 
1 1 1    1   17    9 o  343.836   4.0136  1182.97   27.280  1176.74   35.902  1191.47   41.964  342.807   5.2365  344.865   6.0841 -2.057709 8.027274 
1 1 1    1   17   10 o  185.544   2.4269  343.094   8.9766  328.258   12.122  361.105   13.357  181.124   3.3464  189.964   3.5156 -8.840012 4.853707 
1 1 1    1   17   11 o   86.725   1.6862   76.604   2.8618   83.674   3.7922   67.251   4.3619   91.461   2.0731   81.989   2.6600 9.472366 3.372472 
1 1 1    1   17   12 o  199.011   2.4247  396.982   9.5526  392.088   14.539  400.699   12.671  197.918   3.6730  200.104   3.1662 -2.186005 4.849333 
1 1 1    1   17   13 f  174.841   2.1649  306.972   7.5246  295.253   11.151  316.771   10.196  171.759   3.2460  177.924   2.8653 -6.164841 4.329731 
1 1 1    1   17   14 o  171.381   2.0476  294.347   6.7902  292.248   11.089  295.607   8.5886  170.875   3.2447  171.886   2.4983 -1.010925 4.095134 
1 1 1    1   17   15 o  145.650   1.9028  213.112   5.5007  205.228   8.2193  219.508   7.4030  143.193   2.8700  148.107   2.4992 -4.914276 3.805640 
1 1 1    1   17   16 o  126.010   1.6594  160.461   4.0821  151.278   6.4200  166.693   5.2888  122.944   2.6110  129.077   2.0487 -6.132668 3.318790 
1 1 1    1   17   17 o   56.395   1.8748   31.950   2.0481   31.369   3.3257   32.306   2.5996   55.973   2.9708   56.817   2.2877 -0.8444939 3.749571 
1 1 1    1   17   18 o  101.810   1.8897  103.977   3.7688  102.727   5.9460  104.816   4.8726  101.286   2.9352  102.334   2.3807 -1.048721 3.779347 
1 1 1    1   17   19 o  158.271   2.0289  248.023   6.2715  263.730   10.150  238.323   7.9763  162.256   3.1278  154.285   2.5849 7.971008 4.057703 
1 1 1    1   17   20 o  119.455   1.7196  143.163   4.0573  140.855   6.2233  144.869   5.3509  118.605   2.6235  120.305   2.2239 -1.700317 3.439282 
1 1 1    1   17   21 o  197.335   2.2426  390.229   8.8507  387.675   12.474  392.819   12.559  196.685   3.1712  197.985   3.1718 -1.300293 4.485163 
1 1 1    1   17   22 o  121.811   2.0285  146.801   4.5128  153.295   8.3771  144.146   5.3564  123.636   3.3878  119.987   2.2321 3.649361 4.057022 
1 1 1    1   17   23 o  115.841   2.0119  135.808   4.3638  130.682   7.5854  138.344   5.3350  114.145   3.3227  117.538   2.2695 -3.392685 4.023786 
1 1 1    1   17   24 o  138.668   2.0649  192.607   5.7246  186.567   7.9725  199.035   8.2252  136.426   2.9219  140.911   2.9186 -4.485046 4.129842 
1 1 1    1   17   25 o   77.190   2.0573   58.606   2.7432   62.014   5.5819   57.521   3.1498   78.589   3.5513   75.790   2.0780 2.799049 4.114615 
1 1 1    1   17   26 o   44.254   4.0632   22.221   2.4902   17.061   5.9067   23.337   2.7461   40.268   7.6117   48.239   2.8464 -7.971458 8.126472 
1 1 1    1   17   27 o   51.564   3.6867   31.025   2.5610   21.486   6.3844   32.854   2.7959   45.883   6.9573   57.246   2.4420 -11.36314 7.373430 
1 1 1    1   17   28 o   45.687   3.0163   22.198   2.3040   18.949   4.6395   23.261   2.6545   43.232   5.3658   48.142   2.7569 -4.909901 6.032661 
1 1 1    1   17   29 o   81.785   1.7017   67.120   2.7797   62.537   3.8940   71.882   3.9692   78.931   2.4667   84.639   2.3448 -5.707779 3.403314 
1 1 1    1   17   30 o   58.475   2.2650   33.867   2.5548   32.340   3.1823   36.635   4.2851   56.704   2.8061   60.246   3.5564 -3.542336 4.530098 
1 1 1    1   17   31 o   69.459   1.9852   49.451   2.7078   54.791   3.6389   42.825   4.0533   73.795   2.4655   65.123   3.1120 8.671867 3.970306 
1 1 1    1   17   32 o   74.052   1.9840   55.323   2.9353   51.918   4.0687   59.018   4.2387   71.671   2.8384   76.433   2.7728 -4.762161 3.968013 
1 1 1    1   17   33 o   44.135   2.2678   19.786   2.0001   20.939   2.8861   18.721   2.7743   45.377   3.1801   42.894   3.2339 2.482883 4.535563 
1 1 1    1   17   34 o   27.976   4.0959   8.5718   2.2558   7.0793   3.2124   10.024   3.1685   25.112   6.3810   30.840   5.1370 -5.727839 8.191831 
1 1 1    1   17   35 o   60.333   2.2905   37.364   2.7632   36.742   3.9268   37.974   3.8888   59.815   3.2825   60.851   3.1954 -1.036324 4.580943 
1 1 1    1   17   36 o   39.624   4.4641   16.812   3.3922   14.826   4.1548   20.782   5.8747   36.715   5.6583   42.532   6.9062 -5.817902 8.928140 
1 1 1    1   17   37 o   26.222   5.2396   8.5411   2.8668   8.5830   4.1530   8.5030   3.9623   26.210   7.5253   26.233   7.2928 -0.2355385E-01 10.47930 
1 1 1    1   17   38 o   39.471   3.5300   17.319   2.7859   17.637   3.9259   16.997   3.9539   39.892   4.9207   39.049   5.0627 0.8425560 7.060030 
1 1 1    1   18    0 o  392.120   8.4986  1545.15   66.478  1574.35   95.855  1518.08   92.274  395.676   12.138  388.563   11.898 0.000000 0.000000 
1 1 1    1   18    1 o  351.152   4.3742  1234.86   30.720  1232.91   43.335  1236.82   43.555  350.875   6.1754  351.429   6.1968 -0.5541077 8.748475 
1 1 1    1   18    2 o  405.751   5.3873  1628.83   40.516  1594.79   48.615  1706.24   73.313  399.063   6.0911  412.439   8.8878 -13.37625 10.77470 
1 1 1    1   18    3 o  214.379   2.5694  459.811   10.907  459.750   14.440  459.893   16.641  214.370   3.3681  214.387   3.8811 -0.1763916E-01 5.138750 
1 1 1    1   18    4 o  359.298   3.8782  1292.19   27.863  1276.33   38.922  1308.86   39.904  357.040   5.4507  361.557   5.5184 -4.516418 7.756451 
1 1 1    1   18    5 o  411.142   4.4249  1692.65   36.376  1717.33   52.171  1669.31   50.745  414.052   6.3000  408.231   6.2152 5.820923 8.849826 
1 1 1    1   18    6 o  247.863   2.7153  614.491   13.456  625.451   19.337  604.199   18.737  250.004   3.8673  245.722   3.8126 4.281738 5.430626 
1 1 1    1   18    7 f  292.121   3.4250  856.175   19.879  871.297   26.765  837.565   29.690  295.026   4.5360  289.217   5.1328 5.808899 6.849903 
1 1 1    1   18    8 o  337.565   3.9537  1137.30   26.296  1165.15   41.094  1117.99   34.220  341.005   6.0254  334.124   5.1208 6.880890 7.907451 
1 1 1    1   18    9 f  335.107   4.1981  1125.27   28.134  1119.62   39.514  1131.07   40.067  334.258   5.9107  335.957   5.9631 -1.698364 8.396128 
1 1 1    1   18   10 f  320.279   4.0164  1025.69   25.682  991.581   35.084  1065.07   37.695  314.567   5.5765  325.991   5.7817 -11.42380 8.032766 
1 1 1    1   18   11 o  133.411   1.7993  178.401   4.7825  197.767   6.7965  159.408   6.7308  140.599   2.4170  126.223   2.6662 14.37568 3.598691 
1 1 1    1   18   12 o  235.721   2.8123  557.788   13.166  543.301   19.679  569.528   17.716  232.923   4.2244  238.518   3.7137 -5.594070 5.624671 
1 1 1    1   18   13 o  300.635   3.5327  907.474   21.079  892.759   31.697  919.141   28.225  298.401   5.3111  302.869   4.6595 -4.467682 7.065311 
1 1 1    1   18   14 o  175.639   2.0847  309.722   7.1055  304.903   11.494  312.703   9.0398  174.508   3.2932  176.769   2.5570 -2.260849 4.169307 
1 1 1    1   18   15 o  177.618   2.3487  315.867   8.3426  311.199   11.713  320.673   11.885  176.287   3.3223  178.950   3.3208 -2.663223 4.697334 
1 1 1    1   18   16 o  150.358   2.1139  229.667   5.8368  217.943   10.477  234.943   7.0286  147.495   3.5516  153.221   2.2936 -5.725266 4.227843 
1 1 1    1   18   17 o  100.821   1.6106  102.384   3.2187   96.061   4.7962  107.565   4.3415   97.965   2.4479  103.678   2.0938 -5.713188 3.221222 
1 1 1    1   18   18 o   93.476   1.6020   85.868   2.8947   93.521   4.8376   81.598   3.6129   96.653   2.5026   90.300   2.0005 6.353012 3.203902 
1 1 1    1   18   19 o   79.647   1.5501   62.052   2.3363   67.889   4.1002   59.246   2.8429   82.347   2.4896   76.946   1.8474 5.400299 3.100117 
1 1 1    1   18   20 o  100.307   1.6402  101.102   3.2609   97.753   4.9088  103.748   4.3626   98.806   2.4841  101.808   2.1426 -3.001717 3.280424 
1 1 1    1   18   21 o  140.296   1.8907  197.254   5.2573  197.794   6.9877  196.550   7.9808  140.534   2.4861  140.058   2.8491 0.4753723 3.781310 
1 1 1    1   18   22 o   71.351   1.8775   51.005   2.6788   50.923   3.8187   51.084   3.7588   71.293   2.6782   71.408   2.6319 -0.1148224 3.754938 
1 1 1    1   18   23 o  145.801   2.1913  212.942   5.6799  213.609   10.916  212.695   6.6512  145.868   3.7416  145.734   2.2820 0.1334534 4.382607 
1 1 1    1   18   24 o  106.009   1.9985  109.692   3.8191  119.493   7.3181  106.024   4.4771  109.126   3.3531  102.893   2.1756 6.232300 3.997020 
1 1 1    1   18   25 o   53.120   2.1959   26.763   2.1946   32.892   3.9786   24.083   2.6311   57.229   3.4761   49.012   2.6841 8.216759 4.391757 
1 1 1    1   18   26 o  124.618   1.9976  155.070   4.9673  143.698   6.7676  168.350   7.3137  119.688   2.8272  129.548   2.8228 -9.860847 3.995135 
1 1 1    1   18   27 o   61.903   2.0306   36.974   2.3708   42.910   4.2364   34.267   2.8608   65.349   3.2414   58.458   2.4469 6.891087 4.061255 
1 1 1    1   18   28 o   91.400   2.1106   86.735   3.5949   75.841   6.1314   92.442   4.4378   86.792   3.5322   96.007   2.3112 -9.214760 4.221151 
1 1 1    1   18   29 o   18.899   4.7623   3.2279   2.2353   2.9807   3.6068   3.3821   2.8482   19.055   7.0878   18.743   6.3625 0.3112850 9.524654 
1 1 1    1   18   30 o   29.977   4.2218   9.4407   2.4331   11.251   3.6693   8.0202   3.2504   32.594   5.8404   27.361   6.0978 5.233234 8.443514 
1 1 1    1   18   31 o   81.246   1.9128   66.445   3.1051   62.691   4.2996   70.537   4.4892   78.846   2.7266   83.646   2.6835 -4.799889 3.825599 
1 1 1    1   18   32 o   43.447   3.9484   18.696   2.5911   21.563   6.3876   18.131   2.8348   44.685   7.1474   42.210   3.3580 2.474903 7.896878 
1 1 1    1   18   33 f   54.866   2.2776   30.706   2.4992   30.714   3.5463   30.698   3.5225   54.870   3.2316   54.863   3.2103 0.6793976E-02 4.555113 
1 1 1    1   18   34 o   42.049   2.8964   18.387   2.4353   18.405   3.4809   18.369   3.4083   42.053   4.1387   42.046   4.0532 0.7343292E-02 5.792834 
1 1 1    1   18   35 o   28.777   5.0454   9.7588   2.8923   9.9443   4.1506   9.5838   4.0327   29.022   7.1808   28.532   7.0894 0.4896564 10.09077 
1 1 1    1   18   36 o   19.115   5.1132   3.7422   2.6863   3.2997   3.8851   4.1476   3.7185   18.600   7.2474   19.630   7.2148 -1.030041 10.22636 
1 1 1    1   18   37 o   25.606   5.0800   8.1869   2.8986   4.7338   4.1444   11.493   4.0554   20.336   7.5911   30.877   6.7529 -10.54119 10.16001 
1 1 1    1   19    0 o  273.415   5.1558  752.432   26.766  742.415   45.370  757.780   33.150  271.868   8.3615  274.963   6.0346 0.000000 0.000000 
1 1 1    1   19    1 o  346.815   4.0623  1192.54   27.539  1150.04   35.101  1260.58   44.414  338.909   5.1786  354.721   6.2604 -15.81131 8.124680 
1 1 1    1   19    2 o  287.292   3.3618  828.025   19.272  881.228   27.034  773.047   27.482  296.708   4.5557  277.875   4.9450 18.83273 6.723642 
1 1 1    1   19    3 o  139.172   1.7246  193.750   4.8003  192.924   6.8034  194.569   6.7741  138.877   2.4494  139.468   2.4285 -0.5912323 3.449281 
1 1 1    1   19    4 o  240.171   2.6423  577.162   12.691  571.985   17.804  582.509   18.095  239.077   3.7234  241.265   3.7501 -2.188049 5.284606 
1 1 1    1   19    5 o  336.846   3.6537  1134.43   24.583  1101.66   33.753  1171.46   35.876  331.680   5.0882  342.012   5.2449 -10.33182 7.307404 
1 1 1    1   19    6 o  339.599   3.6726  1154.83   24.941  1167.30   35.650  1142.89   34.905  341.390   5.2212  337.807   5.1664 3.582489 7.345253 
1 1 1    1   19    7 o  144.329   1.9326  207.362   5.4685  213.579   8.6942  203.293   7.0341  146.104   2.9754  142.554   2.4672 3.549530 3.865182 
1 1 1    1   19    8 o  191.358   2.1681  366.401   8.2973  367.331   11.801  365.493   11.668  191.598   3.0798  191.119   3.0525 0.4787445 4.336212 
1 1 1    1   19    9 o  291.973   3.4310  854.215   19.840  855.723   26.300  852.223   30.223  292.308   4.4986  291.638   5.1815 0.6698914 6.861916 
1 1 1    1   19   10 o  382.328   5.0682  1465.86   36.463  1462.40   44.551  1472.88   63.462  381.905   5.8327  382.752   8.2902 -0.8475037 10.13648 
1 1 1    1   19   11 o  246.833   2.7143  610.014   13.399  608.226   18.886  611.826   19.014  246.470   3.8314  247.197   3.8459 -0.7271118 5.428627 
1 1 1    1   19   12 o   99.737   1.6444   98.875   3.1993  102.451   5.1679   96.653   4.0739  101.184   2.5537   98.290   2.0724 2.893379 3.288795 
1 1 1    1   19   13 o  204.485   2.5011  408.264   9.8511  382.273   12.203  456.889   16.691  195.408   3.1224  213.561   3.9079 -18.15311 5.002112 
1 1 1    1   19   14 o  173.687   2.1682  300.141   7.3884  311.653   11.740  292.592   9.5071  176.408   3.3276  170.966   2.7804 5.442215 4.336325 
1 1 1    1   19   15 o   68.890   1.6317   46.923   2.2072   50.412   3.5212   44.664   2.8329   70.970   2.4808   66.809   2.1201 4.160355 3.263304 
1 1 1    1   19   16 o  162.031   2.2406  264.078   6.5877  260.298   12.191  265.637   7.8293  161.153   3.7823  162.908   2.4030 -1.755539 4.481106 
1 1 1    1   19   17 o  140.406   2.1062  197.086   5.5592  198.516   9.7035  196.388   6.7826  140.747   3.4471  140.065   2.4212 0.6815033 4.212492 
1 1 1    1   19   18 o   78.039   1.6288   59.561   2.4615   66.436   4.1129   55.725   3.0725   81.459   2.5245   74.619   2.0588 6.840080 3.257545 
1 1 1    1   19   19 o   99.189   1.6555   98.988   3.2498   94.845   4.9091  102.220   4.3359   97.323   2.5221  101.055   2.1453 -3.731972 3.311080 
1 1 1    1   19   20 o   47.280   2.1222   23.357   1.8934   19.161   3.0849   25.894   2.3983   43.708   3.5290   50.852   2.3581 -7.144257 4.244338 
1 1 1    1   19   21 o   81.634   1.5380   66.711   2.5107   65.332   3.5270   68.128   3.5749   80.778   2.1831   82.490   2.1669 -1.711243 3.075955 
1 1 1    1   19   22 o   36.088   2.7370   13.034   1.9694   13.620   2.9243   12.548   2.6642   36.824   3.9707   35.352   3.7681 1.471260 5.474086 
1 1 1    1   19   23 o  112.867   1.9793  127.712   3.9211  127.624   7.6812  127.743   4.5599  112.778   3.4054  112.956   2.0185 -0.1778946 3.958697 
1 1 1    1   19   24 o   60.725   2.1975   37.694   2.6176   32.053   3.9048   42.298   3.5275   56.497   3.4558   64.953   2.7154 -8.456131 4.394978 
1 1 1    1   19   25 f  173.885   2.1561  301.731   7.1845  309.168   12.094  297.674   8.9315  175.449   3.4465  172.320   2.5915 3.129486 4.312105 
1 1 1    1   19   26 o   97.014   1.8264   94.817   3.4864   91.986   5.3976   96.844   4.5668   95.737   2.8190   98.290   2.3231 -2.552216 3.652876 
1 1 1    1   19   27 o   83.871   1.9886   70.673   3.3282   69.985   4.8598   71.280   4.5675   83.475   2.9109   84.268   2.7101 -0.7933426 3.977190 
1 1 1    1   19   28 o   27.693   4.2879   7.9882   2.2683   9.0773   3.6424   7.2983   2.8991   29.161   6.4187   26.225   5.6872 2.935904 8.575818 
1 1 1    1   19   29 o   89.265   1.8270   79.325   3.1839   83.556   5.1486   76.705   4.0514   91.129   2.8249   87.400   2.3177 3.728127 3.654062 
1 1 1    1   19   30 o   87.224   2.0552   75.232   3.5025   70.113   4.4367   83.699   5.7060   83.426   2.6590   91.022   3.1344 -7.595596 4.110351 
1 1 1    1   19   31 o   24.677   4.0338   6.6008   1.9520   6.7179   2.7992   6.4900   2.7235   24.885   5.7378   24.468   5.6714 0.4163666 8.067657 
1 1 1    1   19   32 o   40.003   2.4644   16.345   1.9705   16.976   2.7855   15.712   2.7879   40.794   3.4141   39.213   3.5548 1.580383 4.928750 
1 1 1    1   19   33 o   36.250   3.8161   14.444   2.5879   15.753   3.3497   12.507   4.0761   38.940   4.3011   33.560   6.3049 5.379974 7.632253 
1 1 1    1   19   34 o   33.856   3.5434   12.209   2.3915   11.160   3.3867   13.251   3.3775   32.309   5.2411   35.403   4.7701 -3.094460 7.086823 
1 1 1    1   19   35 o   28.334   5.1527   9.6898   2.9357   9.6524   4.2795   9.7231   4.0347   28.168   7.4722   28.501   7.0970 -0.3331032 10.30537 
1 1 1    1   19   36 o   21.268   5.5556   5.2534   3.2980   2.0821   5.4444   7.0917   4.1452   18.670   8.0408   23.865   7.6683 -5.195436 11.11114 
1 1 1    1   19   37 o   18.115   5.2033   3.1417   2.9457   3.6503   4.2598   2.6755   4.0778   18.736   7.5016   17.494   7.2127 1.242331 10.40662 
1 1 1    1   20    0 o  194.454   3.7557  382.089   14.007  368.969   23.085  389.735   17.622  191.700   6.0342  197.207   4.4731 0.000000 0.000000 
1 1 1    1   20    1 o  196.283   3.1543  385.495   12.383  385.495   12.383  ?   ?   196.283   3.1543  ?   ?       ?      ? 
1 1 1    1   20    2 o  270.357   3.6152  734.110   18.503  738.444   22.788  725.727   31.696  271.600   4.1952  269.114   5.8889 2.486206 7.230448 
1 1 1    1   20    3 o  343.561   3.7215  1181.74   25.561  1161.86   35.549  1203.02   36.781  340.576   5.2190  346.546   5.3068 -5.970581 7.443080 
1 1 1    1   20    4 o  179.196   2.0638  320.625   7.3865  309.082   10.130  333.731   10.794  175.760   2.8817  182.632   2.9551 -6.871582 4.127566 
1 1 1    1   20    5 o  262.452   2.8755  689.194   15.088  676.956   20.975  702.316   21.719  260.041   4.0329  264.862   4.1000 -4.821136 5.751067 
1 1 1    1   20    6 o  250.083   3.5468  627.116   17.376  629.386   22.442  623.718   27.457  250.695   4.4761  249.471   5.5030 1.223343 7.093511 
1 1 1    1   20    7 o  245.923   3.1315  604.635   15.383  585.977   21.119  625.722   22.451  241.894   4.3653  249.952   4.4911 -8.058136 6.263054 
1 1 1    1   20    8 o  194.423   2.5582  378.362   9.9457  380.030   14.207  376.760   13.928  194.842   3.6458  194.005   3.5895 0.8369446 5.116300 
1 1 1    1   20    9 o  220.261   3.1732  485.941   13.655  485.833   17.526  486.107   21.782  220.270   3.9783  220.252   4.9447 0.1774597E-01 6.346430 
1 1 1    1   20   10 o  252.910   3.3911  646.006   16.358  657.862   20.383  624.551   27.419  256.286   3.9767  249.534   5.4941 6.751709 6.782235 
1 1 1    1   20   11 o  136.877   1.6841  187.450   4.6099  189.341   6.5707  185.616   6.4692  137.557   2.3884  136.198   2.3749 1.359299 3.368168 
1 1 1    1   20   12 o  132.714   1.8161  176.392   4.7456  175.590   7.3830  176.956   6.1949  132.448   2.7871  132.981   2.3292 -0.5332031 3.632275 
1 1 1    1   20   13 o  142.385   1.8692  201.761   5.2376  196.622   6.7839  209.344   8.2411  140.165   2.4200  144.605   2.8495 -4.440536 3.738459 
1 1 1    1   20   14 f  175.814   2.1908  310.277   7.6423  303.474   11.489  315.675   10.235  174.064   3.3003  177.563   2.8820 -3.498779 4.381598 
1 1 1    1   20   15 o  152.031   2.5198  231.557   7.6586  233.766   11.011  229.487   10.660  152.730   3.6046  151.333   3.5220 1.396912 5.039571 
1 1 1    1   20   16 o  141.309   2.0411  203.293   5.2884  191.594   9.5007  208.545   6.3657  138.270   3.4356  144.348   2.2050 -6.077301 4.082276 
1 1 1    1   20   17 o  115.326   1.9813  133.644   4.4559  131.178   7.1092  135.239   5.7186  114.427   3.1064  116.225   2.4601 -1.797546 3.962608 
1 1 1    1   20   18 o   71.218   1.6495   49.408   2.1955   54.590   3.9584   47.106   2.6385   73.829   2.6808   68.607   1.9229 5.221809 3.299087 
1 1 1    1   20   19 o  101.499   1.6860  103.691   3.3844   99.340   5.1263  107.053   4.5060   99.590   2.5737  103.408   2.1788 -3.817215 3.372097 
1 1 1    1   20   20 o  120.930   2.0714  148.509   4.6625  141.174   8.1698  152.053   5.6779  118.635   3.4432  123.225   2.3039 -4.589867 4.142900 
1 1 1    1   20   21 o  102.223   1.7226  101.187   3.3754  116.683   5.8153   93.314   4.1451  107.910   2.6945   96.536   2.1469 11.37345 3.445218 
1 1 1    1   20   22 o  118.595   1.8284  141.635   4.2740  136.516   6.5665  145.398   5.6298  116.706   2.8133  120.485   2.3363 -3.779846 3.656878 
1 1 1    1   20   23 o   87.813   1.6787   78.227   2.8329   73.651   4.6353   80.954   3.5791   85.712   2.7040   89.913   1.9903 -4.200966 3.357468 
1 1 1    1   20   24 o   48.009   2.6143   22.415   2.4254   26.013   4.0996   20.477   3.0083   50.856   4.0306   45.162   3.3306 5.693176 5.228624 
1 1 1    1   20   25 o  133.833   2.1675  182.475   5.2135  173.818   9.7119  185.980   6.1793  131.446   3.6943  136.220   2.2681 -4.774368 4.334987 
1 1 1    1   20   26 o  179.020   2.3141  323.191   8.2177  313.580   12.336  330.859   11.018  176.554   3.4936  181.486   3.0356 -4.931595 4.628183 
1 1 1    1   20   27 o   49.939   2.3520   25.438   2.3149   20.985   3.3302   29.602   3.2201   45.620   3.6500   54.259   2.9673 -8.639164 4.703951 
1 1 1    1   20   28 o   34.407   3.2333   11.761   2.1238   12.883   3.6554   11.190   2.6094   35.550   5.1412   33.264   3.9222 2.285976 6.466517 
1 1 1    1   20   29 o   32.508   3.5721   10.499   2.2208   14.221   3.5654   8.1395   2.8388   37.296   4.7799   27.721   5.3096 9.575125 7.144210 
1 1 1    1   20   30 o   69.240   1.9152   48.524   2.6312   47.111   3.9449   49.655   3.5315   68.287   2.8885   70.193   2.5156 -1.906242 3.830311 
1 1 1    1   20   31 o   47.246   2.3593   22.982   2.2021   25.316   3.0010   20.259   3.2415   49.954   3.0037   44.538   3.6390 5.416019 4.718546 
1 1 1    1   20   32 o   19.904   4.1802   4.2002   1.9268   1.9639   2.7602   6.3258   2.6910   15.852   6.1227   23.956   5.6928 -8.103700 8.360397 
1 1 1    1   20   33 o   46.276   3.3682   24.302   2.8534   30.967   3.7689   15.352   4.3674   54.871   3.4343   37.682   5.7951 17.18961 6.736318 
1 1 1    1   20   34 o   38.514   3.1669   15.641   2.4342   16.193   3.5830   15.169   3.3173   39.095   4.5825   37.934   4.3724 1.160641 6.333802 
1 1 1    1   20   35 o   22.601   5.4395   6.0413   2.9442   6.8763   4.3400   5.3294   4.0074   23.751   7.8540   21.450   7.5280 2.301357 10.87910 
1 1 1    1   20   36 o   24.398   5.9107   7.4314   3.4044   9.4960   5.5333   6.1737   4.3186   26.470   8.8681   22.326   7.8168 4.143925 11.82140 
1 1 1    1   21    0 f  224.749   3.5411  506.210   15.896  500.166   22.216  512.552   22.756  223.375   4.9783  226.122   5.0373 0.000000 0.000000 
1 1 1    1   21    1 o   86.262   1.6549   74.333   2.8374   73.491   3.7966   75.397   4.2705   85.711   2.2148   86.812   2.4596 -1.100929 3.309839 
1 1 1    1   21    2 o  163.730   2.7390  268.228   8.9693  268.228   8.9693  ?   ?   163.730   2.7390  ?   ?       ?      ? 
1 1 1    1   21    3 o  237.818   2.6303  566.175   12.510  566.271   17.712  566.080   17.673  237.838   3.7236  237.798   3.7159 0.3958130E-01 5.260519 
1 1 1    1   21    4 o  250.250   2.7538  626.993   13.783  626.610   19.493  627.375   19.491  250.174   3.8959  250.327   3.8931 -0.1527863 5.507677 
1 1 1    1   21    5 o  152.667   1.8315  233.057   5.5900  237.878   8.0462  228.559   7.7718  154.191   2.6092  151.142   2.5710 3.049316 3.663044 
1 1 1    1   21    6 o  120.912   1.7614  146.094   4.1969  145.239   5.4777  147.309   6.5308  120.490   2.2731  121.335   2.6912 -0.8452759 3.522747 
1 1 1    1   21    7 o  117.698   1.7599  139.271   4.0931  134.027   6.2275  143.259   5.4310  115.732   2.6905  119.663   2.2693 -3.930840 3.519725 
1 1 1    1   21    8 o  178.174   2.2161  316.556   7.7788  310.862   10.117  324.791   12.166  176.237   2.8703  180.112   3.3774 -3.875031 4.432259 
1 1 1    1   21    9 o  200.283   2.9101  403.198   11.435  408.754   14.852  395.111   17.919  202.022   3.6757  198.545   4.5126 3.477188 5.820221 
1 1 1    1   21   10 o   66.302   1.5066   43.241   1.9784   52.639   3.0114   36.105   2.6241   72.534   2.0759   60.070   2.1842 12.46378 3.013281 
1 1 1    1   21   11 o  165.064   2.0821  271.606   6.7632  266.392   8.7714  279.253   10.621  163.135   2.6884  166.994   3.1801 -3.858810 4.164186 
1 1 1    1   21   12 o  158.225   2.1712  250.215   6.8589  258.405   10.060  243.101   9.3760  160.635   3.1313  155.814   3.0087 4.820938 4.342496 
1 1 1    1   21   13 o  127.850   1.7962  161.139   4.4632  153.677   5.6202  173.880   7.3438  123.917   2.2677  131.784   2.7863 -7.866936 3.592497 
1 1 1    1   21   14 o  141.685   2.0998  202.977   5.6834  194.422   9.4707  207.791   7.1050  139.296   3.3995  144.074   2.4657 -4.777863 4.199576 
1 1 1    1   21   15 o  138.525   1.7902  191.711   4.7605  193.563   7.9559  190.678   5.9416  139.023   2.8614  138.028   2.1523 0.9951477 3.580487 
1 1 1    1   21   16 o  104.663   2.1603  107.934   3.5381  112.673   8.2299  106.859   3.9187  105.990   3.8824  103.336   1.8961 2.653938 4.320645 
1 1 1    1   21   17 o   97.503   1.6021   93.464   2.9373  100.138   5.1984   90.333   3.5601   99.997   2.5993   95.008   1.8736 4.988930 3.204164 
1 1 1    1   21   18 o  146.176   1.9556  213.374   5.6072  217.618   8.8803  210.560   7.2310  147.355   3.0132  144.997   2.4935 2.358871 3.911169 
1 1 1    1   21   19 o  141.559   1.9496  199.605   5.4079  206.569   8.6202  195.084   6.9445  143.558   3.0024  139.561   2.4880 3.996964 3.899261 
1 1 1    1   21   20 o   69.042   2.2812   49.950   2.5992   44.013   5.3862   51.752   2.9676   66.188   4.0688   71.896   2.0639 -5.707230 4.562347 
1 1 1    1   21   21 o  177.092   2.2664  315.460   7.9913  325.705   10.908  303.589   11.741  180.234   3.0260  173.951   3.3748 6.282639 4.532792 
1 1 1    1   21   22 o   64.159   1.8687   41.282   2.3950   40.820   3.4617   41.706   3.3171   63.810   2.7125   64.508   2.5711 -0.6975517 3.737386 
1 1 1    1   21   23 f   81.648   2.0860   66.140   3.0517   68.511   5.8370   65.248   3.5799   82.589   3.5337   80.706   2.2179 1.882973 4.172081 
1 1 1    1   21   24 o   21.964   4.7180   4.4625   2.1403   6.6208   3.8416   3.4910   2.5774   25.154   7.2428   18.773   6.0481 6.381140 9.435998 
1 1 1    1   21   25 o  134.339   1.8946  180.513   4.8531  182.972   8.2385  179.207   6.0057  134.970   3.0520  133.708   2.2458 1.261124 3.789228 
1 1 1    1   21   26 o   53.192   2.3805   27.925   2.4754   31.029   4.0258   26.038   3.1388   55.495   3.6272   50.889   3.0840 4.605804 4.761059 
1 1 1    1   21   27 o   66.488   2.5494   43.440   3.2473   48.704   5.5727   40.734   3.9959   69.381   4.0160   63.595   3.1417 5.786839 5.098821 
1 1 1    1   21   28 o   41.573   2.7916   17.750   2.1705   16.872   3.7627   18.187   2.6572   40.687   4.6239   42.460   3.1291 -1.773476 5.583196 
1 1 1    1   21   29 o   49.048   2.6889   24.287   2.4769   24.924   4.3440   23.980   3.0150   49.388   4.3978   48.707   3.0950 0.6809578 5.377733 
1 1 1    1   21   30 o   67.046   1.9072   45.291   2.5398   46.814   3.8497   44.118   3.3795   68.003   2.8306   66.090   2.5568 1.912857 3.814362 
1 1 1    1   21   31 o   50.606   2.1950   25.952   2.2159   24.380   3.0056   27.825   3.2800   48.944   3.0704   52.268   3.1376 -3.324131 4.390000 
1 1 1    1   21   32 o   40.275   2.7791   16.676   2.1932   17.373   3.4957   16.224   2.8165   40.837   4.2801   39.713   3.5461 1.123230 5.558262 
1 1 1    1   21   33 o   14.802   4.4427   0.6680   2.2956   0.1713   3.3193   1.1234   3.1782   14.390   6.2389   15.213   6.3267 -0.8230286 8.885438 
1 1 1    1   21   34 o   21.930   5.3780   5.6279   2.8869   5.3936   4.1209   5.8536   4.0455   21.598   7.6284   22.261   7.5828 -0.6627197 10.75600 
1 1 1    1   21   35 o   39.389   4.0617   17.537   3.1780   16.039   4.5995   18.906   4.3960   37.459   6.1394   41.319   5.3197 -3.859135 8.123474 
1 1 1    1   21   36 o   22.970   5.8523   7.1096   3.4173   6.8678   5.4885   7.2627   4.3671   22.592   8.6560   23.348   7.8784 -0.7564182 11.70453 
1 1 1    1   22    0 o   78.528   2.2678   60.888   3.5035   55.476   4.5361   68.890   5.5159   74.278   3.0647   82.778   3.3436 0.000000 0.000000 
1 1 1    1   22    1 o  104.190   1.8606  111.380   3.7787  127.459   5.0700   91.288   5.6676  112.873   2.2459   95.508   2.9671 17.36496 3.721248 
1 1 1    1   22    2 o  220.643   3.0277  484.161   12.462  478.124   15.066  497.246   22.179  218.544   3.4468  222.742   4.9787 -4.198181 6.055407 
1 1 1    1   22    3 o  257.933   3.0603  666.740   15.629  668.394   20.703  664.549   23.830  258.338   4.0070  257.529   4.6267 0.8091125 6.120653 
1 1 1    1   22    4 o  166.627   1.9515  277.662   6.5005  271.526   9.0287  284.267   9.3667  164.718   2.7407  168.536   2.7788 -3.818558 3.902961 
1 1 1    1   22    5 o  174.304   2.1815  301.244   7.4462  290.601   9.5252  317.970   11.941  170.398   2.7950  178.209   3.3502 -7.810776 4.362995 
1 1 1    1   22    6 o  212.260   2.5690  449.520   10.741  460.821   16.803  441.711   13.967  214.482   3.9171  210.038   3.3250 4.443436 5.138021 
1 1 1    1   22    7 o  136.175   1.8237  186.121   4.9479  193.119   6.7882  178.190   7.2271  138.919   2.4432  133.430   2.7082 5.488342 3.647435 
1 1 1    1   22    8 o  183.649   2.7149  337.059   9.7037  334.308   12.348  341.502   15.690  182.710   3.3793  184.588   4.2501 -1.878479 5.429769 
1 1 1    1   22    9 o  239.683   4.3366  576.818   18.048  576.159   20.867  578.777   35.957  239.719   4.3524  239.647   7.5021 0.7229614E-01 8.673201 
1 1 1    1   22   10 o  153.440   2.3070  234.741   7.0389  272.853   10.309  201.450   9.6346  165.066   3.1226  141.814   3.3969 23.25169 4.614050 
1 1 1    1   22   11 o  197.318   2.5623  390.062   10.110  394.219   14.437  386.061   14.164  198.348   3.6393  196.288   3.6078 2.059784 5.124555 
1 1 1    1   22   12 o  175.533   2.5753  310.126   8.9993  338.660   12.591  280.323   12.868  183.846   3.4243  167.220   3.8475 16.62556 5.150639 
1 1 1    1   22   13 o  170.151   2.4586  292.509   7.9114  297.595   9.7634  282.782   13.500  172.385   2.8319  167.917   4.0200 4.467850 4.917278 
1 1 1    1   22   14 o  165.095   2.4853  273.291   8.0783  273.759   10.541  272.625   12.575  165.300   3.1885  164.890   3.8131 0.4096375 4.970534 
1 1 1    1   22   15 o  159.111   1.9613  254.982   6.0519  247.649   9.7709  259.546   7.7086  157.212   3.1075  161.010   2.3938 -3.797073 3.922660 
1 1 1    1   22   16 f  105.770   1.9198   0.0000   0.0000  ?   ?   111.964   4.0612  ?   ?   105.770   1.9198      ?      ? 
1 1 1    1   22   17 o  119.450   1.7919  142.236   4.1914  146.186   6.6833  139.675   5.3812  120.792   2.7665  118.107   2.2781 2.684563 3.583725 
1 1 1    1   22   18 o   93.314   1.8546   87.356   3.4564   83.601   4.9449   90.944   4.8331   91.345   2.7067   95.283   2.5362 -3.938148 3.709234 
1 1 1    1   22   19 o  198.109   2.4685  393.116   9.6499  398.082   14.960  389.577   12.628  199.126   3.7565  197.093   3.2036 2.032501 4.937053 
1 1 1    1   22   20 o   92.795   2.1439   85.660   3.5751   87.891   6.7899   84.804   4.2052   93.571   3.6282   92.019   2.2850 1.551521 4.287780 
1 1 1    1   22   21 o   88.284   1.6529   77.995   2.9159   80.207   4.2316   75.994   4.0237   89.473   2.3648   87.096   2.3100 2.377525 3.305753 
1 1 1    1   22   22 o   67.958   1.8501   46.377   2.5097   43.483   3.5736   49.193   3.5255   65.856   2.7132   70.059   2.5161 -4.203171 3.700300 
1 1 1    1   22   23 o   56.156   2.3390   32.722   2.4702   28.404   4.1290   35.129   3.0828   53.127   3.8859   59.186   2.6043 -6.058594 4.677932 
1 1 1    1   22   24 o   81.752   2.0798   67.464   2.9827   66.350   5.8225   67.860   3.4730   81.213   3.5847   82.292   2.1102 -1.078979 4.159701 
1 1 1    1   22   25 o   46.296   2.5902   20.367   2.2031   24.715   4.1730   18.686   2.5941   49.472   4.2176   43.120   3.0080 6.351532 5.180346 
1 1 1    1   22   26 o   41.958   2.9372   17.790   2.3902   17.979   3.8944   17.675   3.0276   42.073   4.6281   41.842   3.6178 0.2310600 5.874322 
1 1 1    1   22   27 o   47.688   2.5779   22.891   2.3850   23.409   3.8945   22.580   3.0170   48.056   4.0521   47.319   3.1879 0.7365494 5.155743 
1 1 1    1   22   28 o   62.280   2.0586   39.319   2.4344   38.561   4.1325   39.723   3.0126   61.728   3.3473   62.833   2.3973 -1.104790 4.117249 
1 1 1    1   22   29 o   52.038   2.5230   27.731   2.6098   25.565   3.8024   29.661   3.5887   50.043   3.7991   54.033   3.3208 -3.990108 5.045904 
1 1 1    1   22   30 o   18.614   4.3576   3.5859   1.8888   3.4255   2.6308   3.7565   2.7134   18.271   6.1148   18.956   6.2101 -0.6849976 8.715266 
1 1 1    1   22   31 o   54.019   2.1866   30.010   2.3398   32.392   3.1871   27.225   3.4461   56.451   2.8228   51.587   3.3400 4.864250 4.373137 
1 1 1    1   22   32 o   29.107   4.1665   9.4392   2.3767   8.1555   3.4490   10.600   3.2797   26.699   6.5089   31.515   5.2033 -4.815811 8.333090 
1 1 1    1   22   33 o   37.144   3.2205   14.281   2.3561   11.460   3.0821   18.248   3.6548   32.772   4.7024   41.516   4.4016 -8.744419 6.440973 
1 1 1    1   22   34 o   41.072   3.8780   18.698   3.1263   22.553   4.4328   14.883   4.4098   45.730   4.8467   36.413   6.0552 9.316765 7.756026 
1 1 1    1   22   35 o   37.817   4.3203   16.682   3.1335   13.732   4.4656   19.543   4.3980   33.660   6.8713   41.974   5.2389 -8.314453 8.640643 
1 1 1    1   23    0 o   72.395   2.3948   53.426   3.4019   62.073   4.7436   44.270   4.8813   78.591   3.0277   66.199   3.7113 0.000000 0.000000 
1 1 1    1   23    1 o  167.109   2.1001  280.240   6.9837  287.287   9.4850  271.896   10.321  169.418   2.7993  164.799   3.1313 4.619446 4.200140 
1 1 1    1   23    2 o  244.560   2.9086  600.281   14.122  607.888   18.930  590.732   21.208  246.341   3.8422  242.779   4.3678 3.562286 5.817167 
1 1 1    1   23    3 o  338.695   4.5140  1157.70   28.995  1168.65   35.819  1136.91   49.382  341.293   5.2475  336.098   7.3464 5.195099 9.028089 
1 1 1    1   23    4 o  267.246   3.1629  718.186   16.819  740.794   22.875  691.582   24.814  271.877   4.2068  262.616   4.7244 9.260864 6.325892 
1 1 1    1   23    5 o  102.936   1.8926  106.226   3.6502  106.542   4.4468  105.573   6.3911  103.188   2.1547  102.684   3.1120 0.5043335 3.785190 
1 1 1    1   23    6 o  178.376   2.3803  318.681   8.4897  318.609   12.140  318.749   11.877  178.353   3.4032  178.399   3.3288 -0.4560852E-01 4.760579 
1 1 1    1   23    7 o  183.085   2.2547  335.156   8.1633  339.228   12.555  332.174   10.745  184.028   3.4111  182.143   2.9495 1.885147 4.509480 
1 1 1    1   23    8 o   99.774   1.9375   98.155   3.6683   95.060   4.4896  104.369   6.3623   97.461   2.3033  102.088   3.1161 -4.627060 3.874943 
1 1 1    1   23    9 o  165.977   3.0496  273.346   8.0536  271.455   8.9740  281.171   18.257  164.663   2.7249  167.291   5.4565 -2.628418 6.099108 
1 1 1    1   23   10 o  136.961   1.8692  187.533   5.0408  189.343   7.8675  186.272   6.5655  137.507   2.8608  136.415   2.4065 1.092041 3.738307 
1 1 1    1   23   11 f  103.816   1.6949  106.996   3.5040  118.145   5.2597   98.101   4.6984  108.637   2.4208   98.996   2.3730 9.641510 3.389887 
1 1 1    1   23   12 o  153.044   2.3257  236.059   7.0769  213.462   10.214  256.920   9.8141  145.939   3.4995  160.149   3.0641 -14.20979 4.651360 
1 1 1    1   23   13 o  135.411   2.0148  182.726   5.4425  169.617   7.3909  198.255   8.0443  130.133   2.8398  140.689   2.8589 -10.55591 4.029581 
1 1 1    1   23   14 o  101.238   1.5959  103.843   3.1402   97.039   4.9858  108.318   4.0428   98.441   2.5324  104.034   1.9430 -5.592728 3.191877 
1 1 1    1   23   15 o   76.840   1.7526   59.610   2.6658   55.092   3.9734   63.308   3.5951   74.162   2.6789   79.519   2.2605 -5.356911 3.505170 
1 1 1    1   23   16 o   82.577   1.8673   69.071   2.8707   66.204   5.0395   70.448   3.4928   81.267   3.1006   83.888   2.0818 -2.620720 3.734653 
1 1 1    1   23   17 o   89.227   1.6563   80.056   2.8227   78.638   4.7372   80.837   3.5148   88.591   2.6737   89.862   1.9556 -1.271347 3.312546 
1 1 1    1   23   18 o   84.575   1.7787   71.424   2.9109   72.566   4.7807   70.751   3.6696   85.092   2.8091   84.057   2.1828 1.034523 3.557492 
1 1 1    1   23   19 o  132.198   2.1298  178.717   5.4435  160.354   8.6481  190.766   7.0054  126.411   3.4206  137.986   2.5384 -11.57487 4.259619 
1 1 1    1   23   20 o   78.502   1.8739   62.647   2.8970   55.290   4.3285   68.616   3.8992   74.248   2.9149   82.755   2.3558 -8.507065 3.747855 
1 1 1    1   23   21 o  138.162   1.8240  191.346   5.0398  188.693   7.1256  194.002   7.1292  137.202   2.5968  139.123   2.5622 -1.921234 3.648018 
1 1 1    1   23   22 o   62.861   2.0986   39.913   2.6061   37.903   3.9521   41.461   3.4667   61.431   3.2167   64.291   2.6961 -2.860359 4.197130 
1 1 1    1   23   23 o   67.266   2.0180   45.635   2.5160   44.837   4.4807   46.002   3.0406   66.786   3.3545   67.746   2.2441 -0.9598312 4.035949 
1 1 1    1   23   24 o   99.357   2.0160   97.347   3.4916  102.861   7.0041   95.524   4.0278  101.091   3.4643   97.623   2.0629 3.467575 4.031961 
1 1 1    1   23   25 f   96.683   1.8161   93.308   3.3945   96.316   5.6067   91.568   4.2650   97.848   2.8650   95.518   2.2326 2.330704 3.632167 
1 1 1    1   23   26 o   41.785   3.6429   18.265   2.5817   16.977   5.2013   18.685   2.9739   40.548   6.4139   43.023   3.4562 -2.475784 7.285820 
1 1 1    1   23   27 o   25.069   4.5202   6.3938   2.1521   8.0959   3.8549   5.6231   2.5940   27.251   7.0291   22.888   5.6853 4.363165 9.040481 
1 1 1    1   23   28 o   75.439   2.1202   55.187   2.8332   62.879   5.6335   52.583   3.2779   78.616   3.5829   72.263   2.2681 6.352898 4.240454 
1 1 1    1   23   29 o   47.599   2.5473   23.230   2.3718   22.692   3.7411   23.592   3.0668   47.028   3.9776   48.171   3.1833 -1.143169 5.094543 
1 1 1    1   23   30 o   31.440   3.6176   10.792   2.1508   9.0182   3.2697   12.146   2.8556   28.609   5.9153   34.270   4.1663 -5.661591 7.235276 
1 1 1    1   23   31 o   52.917   2.2877   28.507   2.3714   29.731   3.7859   27.717   3.0422   53.723   3.5235   52.111   2.9189 1.612373 4.575474 
1 1 1    1   23   32 o   27.415   4.4198   8.6824   2.3848   7.0069   3.4106   10.285   3.3359   24.502   6.7487   30.328   5.7092 -5.826212 8.839635 
1 1 1    1   23   33 o   48.244   3.1226   24.819   2.9092   24.415   4.7371   25.064   3.6861   47.537   4.9826   48.952   3.7650 -1.415413 6.245157 
1 1 1    1   23   34 o   42.796   3.5445   19.847   3.0152   22.908   4.5491   17.448   4.0268   45.733   4.9735   39.858   5.0514 5.874405 7.088925 
1 1 1    1   24    0 o  214.734   4.8684  463.393   20.844  446.920   28.776  481.579   30.234  210.721   6.8438  218.747   6.9259 0.000000 0.000000 
1 1 1    1   24    1 o  119.761   1.7999  143.053   4.2392  146.303   6.6634  140.843   5.4945  120.890   2.7560  118.632   2.3158 2.258278 3.599757 
1 1 1    1   24    2 o  118.255   1.6225  139.842   3.8355  136.678   5.3228  143.258   5.5318  116.866   2.2773  119.645   2.3118 -2.778831 3.245050 
1 1 1    1   24    3 o  181.904   2.7039  332.188   9.6453  334.665   12.496  328.536   15.172  182.783   3.4181  181.025   4.1905 1.758621 5.407746 
1 1 1    1   24    4 o   48.096   3.7283   20.943   2.5827   20.035   2.7802   26.666   6.9765   44.728   3.1079   51.464   6.7780 -6.736176 7.456571 
1 1 1    1   24    5 o   72.592   1.7003   53.326   2.4409   58.739   3.3334   47.066   3.5843   76.614   2.1754   68.569   2.6136 8.044647 3.400516 
1 1 1    1   24    6 o  199.684   2.9543  394.507   11.397  380.103   14.248  420.086   18.988  194.756   3.6580  204.611   4.6400 -9.855072 5.908515 
1 1 1    1   24    7 o  152.617   2.3730  230.608   6.9578  223.802   8.6454  243.121   11.722  149.496   2.8915  155.739   3.7634 -6.243607 4.745997 
1 1 1    1   24    8 o   99.452   1.8982   97.389   3.4764   94.926   4.1452  103.229   6.3828   97.391   2.1281  101.514   3.1438 -4.122253 3.796391 
1 1 1    1   24    9 o   77.544   1.9165   58.710   2.6791   56.848   3.1417   63.672   5.1290   75.368   2.0843   79.720   3.2169 -4.352173 3.833071 
1 1 1    1   24   10 o  101.442   1.7908  103.049   3.6183  102.782   5.3626  103.272   4.9025  101.315   2.6465  101.568   2.4134 -0.2525177 3.581673 
1 1 1    1   24   11 o   73.313   1.8264   53.840   2.6755   54.344   3.7155   53.297   3.8560   73.672   2.5216   72.954   2.6428 0.7177353 3.652794 
1 1 1    1   24   12 o  134.187   2.7230  180.341   7.3078  180.341   7.3078  ?   ?   134.187   2.7230  ?   ?       ?      ? 
1 1 1    1   24   13 f   68.424   2.5113   46.429   3.1180   48.192   5.8434   45.727   3.6867   69.282   4.2171   67.565   2.7282 1.716797 5.022660 
1 1 1    1   24   14 o  135.704   1.8732  184.891   5.0123  181.973   7.7348  187.004   6.5812  134.758   2.8699  136.650   2.4080 -1.891739 3.746305 
1 1 1    1   24   15 o  137.667   2.1295  192.589   5.5847  181.113   9.3148  199.029   6.9780  134.369   3.4661  140.965   2.4751 -6.596466 4.259099 
1 1 1    1   24   16 f  115.992   1.9430  131.585   3.9908  141.818   7.8524  128.021   4.6339  118.905   3.3020  113.080   2.0489 5.825378 3.886028 
1 1 1    1   24   17 o   80.459   1.7117   66.418   2.6378   58.938   4.2714   71.029   3.3537   76.687   2.7850   84.232   1.9908 -7.544785 3.423348 
1 1 1    1   24   18 o   98.023   1.7806   96.771   3.3943   94.098   5.4421   98.473   4.3424   96.886   2.8085   99.160   2.1896 -2.274307 3.561168 
1 1 1    1   24   19 o   55.635   2.2594   29.687   2.4241   36.270   4.1450   26.264   2.9885   60.098   3.4485   51.172   2.9201 8.926258 4.518755 
1 1 1    1   24   20 o   82.392   2.1089   68.058   3.4719   69.044   5.0345   67.164   4.7944   82.956   3.0345   81.828   2.9296 1.128212 4.217860 
1 1 1    1   24   21 o   56.723   2.1272   32.301   2.4131   32.749   3.4159   31.854   3.4094   57.117   2.9903   56.328   3.0264 0.7888489 4.254490 
1 1 1    1   24   22 o   43.143   3.0508   18.796   2.6198   18.556   3.8867   18.996   3.5464   42.871   4.5331   43.415   4.0843 -0.5444489 6.101669 
1 1 1    1   24   23 o   16.999   4.6806   1.8348   2.1201   2.2501   3.9461   1.6663   2.5138   18.655   7.2969   15.343   5.8641 3.311998 9.361216 
1 1 1    1   24   24 o   85.724   2.0323   73.572   3.0729   74.687   5.9936   73.174   3.5792   86.043   3.4829   85.406   2.0954 0.6370316 4.064637 
1 1 1    1   24   25 o   26.565   4.3560   7.2778   2.1805   8.4744   3.7569   6.6698   2.6777   28.071   6.7621   25.059   5.4929 3.011574 8.711973 
1 1 1    1   24   26 o   40.658   3.5545   15.461   2.5216   20.155   5.2656   14.065   2.8725   44.095   5.9706   37.220   3.8587 6.875275 7.109035 
1 1 1    1   24   27 o   54.910   2.2562   30.685   2.3285   30.136   4.0342   30.959   2.8515   54.415   3.7069   55.404   2.5733 -0.9894524 4.512501 
1 1 1    1   24   28 o   22.225   4.7680   5.2304   2.0927   5.3327   4.2846   5.1983   2.3982   22.594   7.7978   21.857   5.4892 0.7369576 9.536078 
1 1 1    1   24   29 o   37.645   3.0659   14.697   2.2564   14.652   3.5811   14.727   2.9057   37.453   4.7808   37.836   3.8398 -0.3824921 6.131894 
1 1 1    1   24   30 o   26.952   3.8277   7.9223   2.0243   6.3288   2.8252   9.6035   2.9019   23.732   5.9564   30.172   4.8089 -6.440523 7.655341 
1 1 1    1   24   31 f   26.228   4.6234   7.9380   2.4221   7.3762   3.4377   8.4919   3.4131   25.224   6.6996   27.231   6.3733 -2.006674 9.246847 
1 1 1    1   24   32 o   49.534   2.6934   25.579   2.6363   31.222   3.8619   20.653   3.6077   54.791   3.5242   44.277   4.0740 10.51397 5.386750 
1 1 1    1   24   33 o   33.331   5.8773   13.599   3.6155   16.875   6.8231   12.319   4.2632   34.742   9.5348   31.920   6.8745 2.822166 11.75464 
1 1 1    1   24   34 o   28.678   5.2654   12.188   3.6873   16.316   4.4640   3.3226   6.5417   37.488   5.9539   19.867   8.6862 17.62172 10.53080 
1 1 1    1   25    0 o  224.556   4.3391  511.378   18.576  522.352   23.207  491.810   30.988  228.133   5.0920  220.979   7.0272 0.000000 0.000000 
1 1 1    1   25    1 o  132.346   1.8332  175.662   4.8128  177.882   6.4324  172.839   7.2541  133.307   2.4126  131.384   2.7607 1.923340 3.666335 
1 1 1    1   25    2 o  159.325   1.9030  253.658   6.0567  244.140   8.3224  264.376   8.8313  156.156   2.6648  162.494   2.7174 -6.338943 3.805963 
1 1 1    1   25    3 o  223.317   2.7047  498.798   11.912  493.074   15.556  506.910   18.520  221.817   3.5066  224.817   4.1188 -3.000153 5.409327 
1 1 1    1   25    4 o  261.689   4.7356  698.498   21.767  707.877   25.419  672.714   42.147  265.524   4.7865  257.854   8.1726 7.669952 9.471158 
1 1 1    1   25    5 o  228.195   3.3038  520.665   14.691  513.583   18.711  532.050   23.721  226.277   4.1344  230.114   5.1542 -3.837250 6.607565 
1 1 1    1   25    6 o  136.395   2.2704  183.556   6.0019  175.504   7.5287  197.595   9.9415  132.381   2.8436  140.409   3.5402 -8.027817 4.540818 
1 1 1    1   25    7 o   81.303   2.1741   64.800   3.4807   58.666   4.4718   74.228   5.5442   76.533   2.9215   86.073   3.2206 -9.539566 4.348266 
1 1 1    1   25    8 o  149.992   2.8349  224.546   6.8559  223.772   7.6800  227.584   15.213  149.495   2.5686  150.488   5.0545 -0.9933319 5.669715 
1 1 1    1   25    9 o   68.996   1.9594   46.775   2.4204   45.694   2.8315   49.709   4.6642   67.567   2.0953   70.425   3.3115 -2.858482 3.918704 
1 1 1    1   25   10 o   67.624   1.5729   45.942   2.1194   48.483   2.9294   43.150   3.0702   69.597   2.1045   65.650   2.3383 3.946815 3.145888 
1 1 1    1   25   11 o  169.713   2.2802  287.288   7.7086  273.891   10.360  303.906   11.538  165.313   3.1334  174.113   3.3135 -8.799805 4.560391 
1 1 1    1   25   12 o   79.178   1.7142   63.536   2.6706   67.845   3.5500   57.917   4.0535   82.320   2.1562   76.036   2.6655 6.284500 3.428458 
1 1 1    1   25   13 f   72.985   2.4907   55.626   2.9983   49.566   6.2371   57.447   3.4193   70.226   4.4407   75.745   2.2571 -5.518555 4.981415 
1 1 1    1   25   14 o   80.593   1.6912   65.413   2.5930   63.887   4.3827   66.235   3.2163   79.846   2.7445   81.341   1.9771 -1.494911 3.382437 
1 1 1    1   25   15 o  155.175   2.1966  241.670   6.8102  234.824   9.7625  248.159   9.5049  153.021   3.1899  157.329   3.0207 -4.308014 4.393209 
1 1 1    1   25   16 o   89.552   1.8766   81.846   3.0832   76.575   5.5214   84.234   3.7167   87.381   3.1594   91.724   2.0260 -4.343552 3.753194 
1 1 1    1   25   17 o   41.806   2.6496   16.620   2.1167   20.756   3.7132   14.630   2.5762   45.434   4.0864   38.177   3.3740 7.256523 5.299278 
1 1 1    1   25   18 o   16.450   4.6046   1.5555   2.1845   1.1648   3.6975   1.7650   2.7075   16.981   6.9121   15.920   6.0855 1.060647 9.209249 
1 1 1    1   25   19 o   92.972   2.0728   86.710   3.8539   86.484   5.4084   86.944   5.4930   92.850   2.9124   93.093   2.9503 -0.2426376 4.145651 
1 1 1    1   25   20 o   89.988   2.1159   79.793   3.7724   95.133   5.8015   68.554   4.9656   97.344   2.9799   82.632   3.0046 14.71220 4.231734 
1 1 1    1   25   21 o  168.284   2.6790  283.629   8.8193  278.069   11.298  292.302   14.110  166.296   3.3970  170.272   4.1433 -3.975525 5.357909 
1 1 1    1   25   22 o   59.533   2.5075   36.139   2.9374   32.678   4.4417   38.829   3.9161   56.925   3.9014   62.142   3.1510 -5.217129 5.014904 
1 1 1    1   25   23 o   60.843   2.1674   36.728   2.4437   38.723   4.4279   35.854   2.9304   61.939   3.5744   59.747   2.4523 2.191845 4.334732 
1 1 1    1   25   24 o   51.409   2.7254   28.067   2.4358   23.963   4.6292   29.639   2.8644   48.523   4.7701   54.294   2.6379 -5.770958 5.450889 
1 1 1    1   25   25 o   47.269   2.6086   23.699   2.2174   20.146   3.9869   25.291   2.6681   44.430   4.4868   50.109   2.6624 -5.679108 5.217243 
1 1 1    1   25   26 o   31.674   3.9674   10.017   2.3906   12.851   4.0638   8.5177   2.9563   35.112   5.7870   28.236   5.4287 6.876143 7.934765 
1 1 1    1   25   27 o   51.063   2.3620   25.761   2.2648   28.807   4.0503   24.375   2.7317   53.058   3.8169   49.068   2.7836 3.989788 4.724073 
1 1 1    1   25   28 o   59.608   2.5126   36.442   2.8705   36.229   4.7855   36.561   3.5875   59.266   4.0373   59.950   2.9920 -0.6844673 5.025157 
1 1 1    1   25   29 o   59.378   2.0000   36.024   2.3634   32.025   3.3459   40.005   3.3389   56.016   2.9865   62.739   2.6609 -6.722652 3.999989 
1 1 1    1   25   30 o   13.435   4.0429  -0.1177   2.0181  -2.2237   2.9027   1.8530   2.8078   11.288   5.2623   15.582   6.1391 -4.294559 8.085771 
1 1 1    1   25   31 o   23.802   4.7449   6.6724   2.3846   5.4110   3.3433   7.9785   3.4021   21.537   6.8834   26.067   6.5327 -4.529882 9.489873 
1 1 1    1   25   32 o   27.456   4.6287   8.9551   2.5078   8.8239   3.6103   9.0773   3.4860   27.165   6.6823   27.746   6.4068 -0.5804882 9.257404 
1 1 1    1   25   33 o   22.916   6.1652   6.1702   3.5781   8.8438   6.8742   5.1767   4.1906   25.044   9.6646   20.787   7.6572 4.257429 12.33034 
1 1 1    1   26    0 o  159.746   2.7103  253.644   8.5985  277.653   13.041  235.180   11.436  166.372   3.9242  153.120   3.7394 0.000000 0.000000 
1 1 1    1   26    1 o  134.309   2.0029  180.317   5.3675  175.951   7.3076  185.432   7.9097  132.553   2.7565  136.066   2.9066 -3.513916 4.005796 
1 1 1    1   26    2 o  246.413   2.9547  606.224   14.329  625.496   22.512  593.100   18.578  249.623   4.5092  243.204   3.8195 6.419632 5.909410 
1 1 1    1   26    3 o  223.377   2.7120  501.116   12.010  506.181   16.007  494.592   18.166  224.713   3.5617  222.040   4.0907 2.672714 5.423927 
1 1 1    1   26    4 o  189.712   2.3435  360.840   8.8095  361.878   11.700  359.481   13.387  190.055   3.0780  189.368   3.5346 0.6862335 4.686960 
1 1 1    1   26    5 o  134.003   2.9760  178.736   6.6383  177.561   7.5195  182.886   14.132  133.145   2.8238  134.861   5.2395 -1.716583 5.951991 
1 1 1    1   26    6 o  184.659   3.7581  338.820   12.603  333.168   14.908  352.983   23.596  182.212   4.0907  187.106   6.3056 -4.894089 7.516263 
1 1 1    1   26    7 f  152.728   2.4378  231.988   7.2192  226.492   9.0995  241.323   11.859  150.351   3.0261  155.106   3.8229 -4.755127 4.875657 
1 1 1    1   26    8 o  149.864   3.0689  225.059   9.1982  225.059   9.1982  ?   ?   149.864   3.0689  ?   ?       ?      ? 
1 1 1    1   26    9 o  114.914   2.1351  129.954   4.7279  123.882   5.8781  141.081   7.9570  111.210   2.6428  118.618   3.3540 -7.408630 4.270109 
1 1 1    1   26   10 o   76.329   1.5706   57.987   2.3876   54.770   3.2029   62.009   3.5818   73.963   2.1652   78.694   2.2758 -4.731026 3.141230 
1 1 1    1   26   11 o   66.458   1.6611   43.843   2.1931   41.108   2.9055   47.465   3.3434   64.073   2.2673   68.842   2.4283 -4.769264 3.322253 
1 1 1    1   26   12 o   74.289   1.5948   55.190   2.3580   54.518   3.1730   56.020   3.5240   73.789   2.1500   74.789   2.3560 -1.000465 3.189548 
1 1 1    1   26   13 o   88.804   2.2866   0.0000   0.0000  ?   ?    78.976   4.0611  ?   ?    88.804   2.2866      ?      ? 
1 1 1    1   26   14 f  118.918   2.1517  143.148   5.0673  127.935   7.4341  156.349   6.9253  112.934   3.2914  124.903   2.7723 -11.96874 4.303312 
1 1 1    1   26   15 o  167.776   2.5721  284.846   8.4768  270.182   13.107  295.391   11.114  163.964   3.9968  171.589   3.2387 -7.624741 5.144243 
1 1 1    1   26   16 o   98.973   1.9734   97.568   3.6381  100.024   6.4898   96.442   4.3932   99.827   3.2505   98.119   2.2387 1.708496 3.946890 
1 1 1    1   26   17 o  140.040   2.2154  201.474   5.9503  178.868   9.6048  215.554   7.5802  133.436   3.5990  146.644   2.5846 -13.20795 4.430882 
1 1 1    1   26   18 o   88.704   1.8867   78.199   3.2071   81.359   5.4186   76.495   3.9788   90.037   3.0091   87.371   2.2770 2.665932 3.773487 
1 1 1    1   26   19 o  124.807   2.3244  155.936   5.7158  153.152   7.4375  159.952   8.9332  123.501   3.0111  126.114   3.5417 -2.613007 4.648723 
1 1 1    1   26   20 o   79.262   2.0538   63.979   3.1988   57.348   4.8463   69.098   4.2581   75.535   3.2080   82.989   2.5655 -7.453896 4.107640 
1 1 1    1   26   21 o  114.214   2.1933  130.659   4.6834  132.661   8.2743  129.715   5.6810  114.744   3.6055  113.685   2.4986 1.058365 4.386665 
1 1 1    1   26   22 o   59.503   2.2450   36.204   2.4686   34.234   4.3733   37.125   2.9905   58.210   3.7565   60.796   2.4595 -2.585655 4.490026 
1 1 1    1   26   23 o   61.721   2.1693   38.257   2.4430   38.690   4.5038   38.077   2.9080   61.873   3.6395   61.569   2.3616 0.3046303 4.338578 
1 1 1    1   26   24 o   76.144   2.1334   57.701   2.8383   60.224   5.6520   56.850   3.2821   77.073   3.6667   75.215   2.1818 1.857780 4.266709 
1 1 1    1   26   25 o   50.119   2.9956   23.637   2.4177   29.316   5.6091   22.342   2.6794   53.214   5.2704   47.025   2.8489 6.188335 5.991122 
1 1 1    1   26   26 o   57.454   2.2393   32.736   2.3978   35.756   4.3295   31.399   2.8798   59.169   3.6585   55.740   2.5833 3.429581 4.478655 
1 1 1    1   26   27 o   30.000   4.0106   8.5511   2.0999   13.078   4.2008   7.0431   2.4245   34.425   6.3388   25.576   4.9153 8.849682 8.021258 
1 1 1    1   26   28 o   27.377   4.2054   9.0966   2.2834   4.7672   3.6570   11.863   2.9232   21.019   7.2089   33.735   4.3326 -12.71579 8.410734 
1 1 1    1   26   29 o   43.625   2.5032   19.588   2.1793   21.488   3.1602   17.865   3.0093   45.667   3.4600   41.583   3.6185 4.084545 5.006477 
1 1 1    1   26   30 o   49.675   2.5884   26.199   2.4989   23.046   3.8709   28.452   3.2721   46.788   4.1366   52.561   3.1126 -5.772812 5.176865 
1 1 1    1   26   31 o   69.264   2.5025   50.500   3.3989   46.853   5.2301   53.166   4.4721   66.764   3.9169   71.764   3.1158 -4.999924 5.005006 
1 1 1    1   26   32 o   40.368   3.9978   18.387   3.2112   19.559   4.4451   17.108   4.6439   41.995   5.2924   38.742   5.9935 3.253628 7.995700 
1 1 1    1   27    0 o   50.228   3.3262   25.830   3.2630   22.093   4.4622   30.124   4.7839   46.172   4.9316   54.285   4.4649 0.000000 0.000000 
1 1 1    1   27    1 o  130.282   1.9704  169.927   5.1324  173.351   7.3752  166.712   7.1469  131.552   2.8031  129.011   2.7699 2.541138 3.940793 
1 1 1    1   27    2 o  148.394   1.9705  220.784   5.8093  222.417   7.7945  218.743   8.7132  149.027   2.6151  147.761   2.9484 1.265396 3.941066 
1 1 1    1   27    3 o  152.144   2.2489  233.219   6.5282  236.167   8.1249  227.848   10.966  153.559   2.6455  150.728   3.6376 2.831680 4.497881 
1 1 1    1   27    4 o  130.834   1.7208  171.406   4.5027  172.316   6.3676  170.496   6.3680  131.182   2.4270  130.486   2.4401 0.6955872 3.441570 
1 1 1    1   27    5 o   59.983   2.0292   35.839   2.3783   35.090   3.0386   37.023   3.8211   59.190   2.5668   60.776   3.1436 -1.585281 4.058391 
1 1 1    1   27    6 o   91.281   2.0156   83.363   3.4906   83.089   4.2994   83.893   5.9789   91.090   2.3600   91.472   3.2682 -0.3819809 4.031169 
1 1 1    1   27    7 o  109.532   2.4230  115.291   4.2099  112.228   4.6652  128.724   9.7710  105.873   2.2032  113.191   4.3162 -7.317604 4.845955 
1 1 1    1   27    8 o  109.921   2.0933  121.619   4.3985  122.901   5.4834  119.305   7.3659  110.774   2.4750  109.068   3.3768 1.706001 4.186693 
1 1 1    1   27    9 o  121.014   1.8688  146.711   4.5220  151.072   6.4255  142.432   6.3650  122.798   2.6163  119.230   2.6692 3.567764 3.737596 
1 1 1    1   27   10 o  134.174   2.2824  180.270   5.9788  181.855   9.5741  179.256   7.6548  134.615   3.5561  133.733   2.8620 0.8819580 4.564752 
1 1 1    1   27   11 o  150.507   2.6639  219.431   7.8216  193.650   9.8296  263.930   12.914  138.915   3.5380  162.099   3.9834 -23.18446 5.327743 
1 1 1    1   27   12 o  138.013   2.3987  184.334   6.2905  170.814   7.6504  212.551   11.053  130.536   2.9304  145.491   3.7984 -14.95554 4.797420 
1 1 1    1   27   13 o   86.926   2.5737   75.380   3.6677   76.730   7.9637   75.017   4.1320   87.315   4.5603   86.536   2.3875 0.7788162 5.147476 
1 1 1    1   27   14 o   78.757   1.9426   63.000   3.0068   57.070   4.5713   67.522   3.9918   75.426   3.0303   82.088   2.4314 -6.662468 3.885183 
1 1 1    1   27   15 o   96.229   1.7692   92.938   3.2581   92.350   5.4606   93.264   4.0599   95.961   2.8452   96.498   2.1036 -0.5364380 3.538419 
1 1 1    1   27   16 o   71.058   1.9192   52.308   2.6039   44.279   4.1795   57.401   3.3289   66.420   3.1462   75.695   2.1989 -9.274635 3.838450 
1 1 1    1   27   17 o   74.328   2.1769   58.841   2.9416   46.798   5.0931   64.870   3.6034   68.202   3.7338   80.454   2.2394 -12.25142 4.353873 
1 1 1    1   27   18 o  118.596   2.1063  140.127   4.9732  152.923   7.4817  129.997   6.6568  123.400   3.0315  113.792   2.9250 9.608841 4.212521 
1 1 1    1   27   19 o  110.865   2.2850  120.362   4.9419  110.045   6.2270  137.915   8.1226  104.660   2.9749  117.069   3.4691 -12.40865 4.569981 
1 1 1    1   27   20 o   49.561   2.8238   25.451   2.6888   22.253   4.2963   27.511   3.4473   46.856   4.5847   52.267   3.2978 -5.411434 5.647543 
1 1 1    1   27   21 o  106.738   2.2926  115.257   4.8458  118.341   6.4678  111.311   7.3165  108.434   2.9824  105.041   3.4827 3.392761 4.585146 
1 1 1    1   27   22 f   54.078   2.3458   29.077   2.3181   30.605   4.3030   28.452   2.7515   54.966   3.9142   53.190   2.5865 1.775749 4.691602 
1 1 1    1   27   23 o   81.803   1.9085   66.611   2.8711   69.514   5.2611   65.380   3.4263   82.939   3.1717   80.668   2.1237 2.271446 3.817027 
1 1 1    1   27   24 o   22.303   4.5615   5.5456   2.1105   4.1314   3.8216   6.1661   2.5316   20.677   7.3418   23.929   5.4154 -3.252037 9.122978 
1 1 1    1   27   25 o   46.645   2.7370   22.070   2.4061   22.913   4.1998   21.657   2.9356   47.124   4.4561   46.165   3.1794 0.9590988 5.474026 
1 1 1    1   27   26 o   38.410   3.0300   14.172   2.2278   19.387   3.9085   11.663   2.7114   43.190   4.5247   33.630   4.0311 9.559757 6.059941 
1 1 1    1   27   27 o   47.484   2.7596   23.266   2.6005   23.734   3.9446   22.907   3.4584   47.813   4.1250   47.155   3.6671 0.6586800 5.519298 
1 1 1    1   27   28 o   43.048   2.7367   19.080   2.1815   19.634   3.9211   18.832   2.6253   43.204   4.5379   42.893   3.0604 0.3110046 5.473423 
1 1 1    1   27   29 o   45.474   2.4140   21.408   2.1954   21.643   3.1169   21.176   3.0928   45.724   3.4084   45.224   3.4195 0.5002441 4.828039 
1 1 1    1   27   30 o   22.510   5.0777   6.0348   2.5732   6.1032   3.6828   5.9695   3.5968   22.615   7.2240   22.405   7.1375 0.2099571 10.15531 
1 1 1    1   27   31 o   34.516   4.4120   14.007   2.9006   12.821   4.5026   14.849   3.7923   32.334   7.1530   36.698   5.1669 -4.363605 8.823964 
1 1 1    1   28    0 o  148.110   2.6574  220.167   7.8578  219.685   10.967  220.675   11.264  147.950   3.7115  148.270   3.8041 0.000000 0.000000 
1 1 1    1   28    1 o  124.284   1.8230  155.321   4.5139  144.259   6.5109  165.558   6.2636  119.996   2.7130  128.572   2.4358 -8.576424 3.646023 
1 1 1    1   28    2 o  171.138   2.3607  293.659   8.0791  297.005   11.538  290.441   11.316  172.092   3.3524  170.184   3.3246 1.908188 4.721403 
1 1 1    1   28    3 o  103.369   1.9054  105.898   3.8927  100.042   5.0715  114.296   6.0732   99.939   2.5373  106.799   2.8433 -6.860100 3.810795 
1 1 1    1   28    4 o   96.512   1.9781   94.980   3.6381   87.695   6.0310   99.148   4.5615   93.519   3.2245   99.505   2.2921 -5.986015 3.956128 
1 1 1    1   28    5 o  111.758   1.6450  124.963   3.6742  128.013   5.3193  122.181   5.0810  113.059   2.3525  110.457   2.3000 2.601593 3.290005 
1 1 1    1   28    6 o   23.610   4.4096   6.0528   2.1525   7.3750   2.7660   4.0230   3.4272   26.578   5.3916   20.642   6.9793 5.935938 8.819289 
1 1 1    1   28    7 o   73.497   2.8391   54.141   4.1734   54.141   4.1734  ?   ?    73.497   2.8391  ?   ?       ?      ? 
1 1 1    1   28    8 o  100.075   1.8664  100.399   3.5793  100.534   4.4652  100.156   5.9870  100.197   2.2282   99.952   2.9949 0.2441483 3.732895 
1 1 1    1   28    9 o   75.211   1.7815   54.544   2.5831   49.295   3.1889   64.559   4.4050   70.159   2.2726   80.263   2.7441 -10.10382 3.563016 
1 1 1    1   28   10 o  100.757   1.9014  101.575   3.8235  104.109   5.6197   99.391   5.2173  101.920   2.7569   99.594   2.6193 2.325325 3.802771 
1 1 1    1   28   11 o  109.493   2.1023  121.543   4.5532  106.094   6.6427  135.235   6.2534  102.831   3.2299  116.156   2.6918 -13.32545 4.204549 
1 1 1    1   28   12 o   87.937   2.0174   77.449   3.5457   74.672   4.9080   80.480   5.1280   86.291   2.8439   89.583   2.8621 -3.291740 4.034765 
1 1 1    1   28   13 o   92.405   1.9662   88.909   3.4953   65.923   5.1989  107.869   4.7217   81.046   3.2074  103.765   2.2752 -22.71927 3.932380 
1 1 1    1   28   14 o  120.721   2.1109  146.545   5.0318  117.567   6.9769  177.957   7.2640  108.222   3.2234  133.219   2.7263 -24.99700 4.221745 
1 1 1    1   28   15 o   78.227   1.8920   62.352   2.8213   58.046   4.6851   64.803   3.5338   76.036   3.0808   80.419   2.1971 -4.382294 3.784033 
1 1 1    1   28   16 o   76.377   2.0306   59.800   3.0360   49.300   4.4969   68.595   4.1154   70.050   3.2098   82.705   2.4880 -12.65575 4.061166 
1 1 1    1   28   17 o   76.027   2.2130   59.461   3.2262   52.792   5.2089   63.612   4.1093   72.427   3.5960   79.626   2.5803 -7.199158 4.425951 
1 1 1    1   28   18 o   99.013   2.0177   98.735   3.9847   91.925   5.6966  105.260   5.5758   95.641   2.9781  102.385   2.7230 -6.744087 4.035320 
1 1 1    1   28   19 o  100.322   2.0720  101.541   4.1426   97.336   6.0413  105.272   5.6915   98.325   3.0721  102.318   2.7813 -3.992279 4.144056 
1 1 1    1   28   20 o   56.940   2.1593   32.383   2.4422   34.815   3.7233   30.546   3.2355   58.787   3.1668   55.093   2.9364 3.693737 4.318689 
1 1 1    1   28   21 o   50.334   2.6534   26.446   2.5650   22.367   4.0525   29.172   3.3132   46.891   4.3211   53.776   3.0806 -6.884571 5.306806 
1 1 1    1   28   22 o   25.695   4.6891   7.2308   2.3729   6.6969   3.9491   7.5324   2.9686   24.906   7.3970   26.485   5.7648 -1.579742 9.378099 
1 1 1    1   28   23 o   41.254   2.8402   17.061   2.1694   18.298   3.9460   16.526   2.5971   42.144   4.6816   40.364   3.2171 1.779335 5.680415 
1 1 1    1   28   24 o   37.458   4.0068   13.849   2.2875   16.846   5.4005   13.193   2.5253   38.950   7.2037   35.965   3.5108 2.985512 8.013649 
1 1 1    1   28   25 o   31.086   3.7379   10.162   2.0824   10.782   3.7947   9.8952   2.4909   31.196   6.3026   30.976   4.0208 0.2206955 7.475897 
1 1 1    1   28   26 o   51.653   2.6874   27.750   2.4857   27.090   4.6659   28.011   2.9371   50.845   4.5884   52.461   2.7994 -1.615353 5.374892 
1 1 1    1   28   27 o   23.082   4.5893   5.4057   2.2781   9.4244   3.7222   2.9987   2.8806   28.672   6.6201   17.492   6.3578 11.17916 9.178620 
1 1 1    1   28   28 o   25.139   3.9432   8.4860   2.1102   1.9769   3.6780   11.680   2.5764   16.843   6.8812   33.436   3.8527 -16.59255 7.886365 
1 1 1    1   28   29 o   19.712   4.5073   4.3884   2.0355   5.1175   2.9521   3.7275   2.8105   20.994   6.4282   18.429   6.3199 2.564768 9.014537 
1 1 1    1   28   30 o   18.976   5.7174   2.8622   3.3487   3.2493   3.7307   1.2572   7.5968   18.118   7.0933   19.833   8.9687 -1.714968 11.43471 
1 1 1    1   29    0 o  159.597   2.7744  255.739   8.8425  256.712   12.409  254.736   12.604  159.912   3.8849  159.282   3.9620 0.000000 0.000000 
1 1 1    1   29    1 o  119.030   1.7281  141.699   4.1096  146.613   5.9798  137.301   5.6572  120.980   2.4714  117.079   2.4160 3.900627 3.456116 
1 1 1    1   29    2 o   67.447   2.0264   45.610   2.6947   45.679   3.5279   45.513   4.1749   67.522   2.6124   67.372   3.0984 0.1495438 4.052775 
1 1 1    1   29    3 o   96.729   1.6597   93.549   3.2078   97.463   4.6627   90.031   4.4202   98.646   2.3633   94.813   2.3310 3.833412 3.319488 
1 1 1    1   29    4 o  118.632   1.8981  141.964   4.4429  134.764   6.7685  147.414   5.8893  115.949   2.9187  121.314   2.4273 -5.364754 3.796151 
1 1 1    1   29    5 o  122.022   1.9740  149.290   4.8076  150.322   6.6048  148.128   7.0114  122.480   2.6963  121.564   2.8838 0.9154434 3.947955 
1 1 1    1   29    6 o  145.065   2.0015  209.869   5.7032  205.475   7.3637  216.455   9.0159  143.207   2.5710  146.924   3.0682 -3.717072 4.003018 
1 1 1    1   29    7 o   77.050   1.8670   58.908   2.8057   56.966   3.5640   62.072   4.5499   75.412   2.3630   78.687   2.8911 -3.274406 3.733943 
1 1 1    1   29    8 o   77.603   1.8357   59.214   2.7660   55.893   3.4719   64.983   4.5763   74.697   2.3240   80.508   2.8421 -5.811310 3.671329 
1 1 1    1   29    9 o   60.515   2.0879   36.799   2.4669   37.054   3.1689   36.407   3.9303   60.801   2.6060   60.228   3.2628 0.5730858 4.175787 
1 1 1    1   29   10 o   77.840   2.1538   60.828   3.1386   60.897   3.8194   60.684   5.5079   77.953   2.4498   77.727   3.5431 0.2268829 4.307561 
1 1 1    1   29   11 o  120.705   2.0267  144.335   4.8628  127.986   6.4772  165.452   7.3614  112.967   2.8668  128.442   2.8656 -15.47499 4.053475 
1 1 1    1   29   12 o  111.577   2.2320  124.944   4.9359  124.847   6.5543  125.070   7.5020  111.555   2.9377  111.599   3.3611 -0.4417419E-01 4.464028 
1 1 1    1   29   13 o  122.163   2.4160  150.270   5.8837  136.126   8.3097  164.490   8.3321  116.360   3.5707  127.967   3.2556 -11.60722 4.832036 
1 1 1    1   29   14 o   90.349   2.7653   80.225   4.4845   86.690   8.6331   77.836   5.2482   92.651   4.6589   88.047   2.9803 4.604652 5.530599 
1 1 1    1   29   15 f   37.124   3.2450   14.479   2.2501   12.223   3.7747   15.723   2.8024   34.715   5.4366   39.532   3.5445 -4.817062 6.489962 
1 1 1    1   29   16 o  113.568   2.0879  128.311   4.4080  133.019   7.9117  126.191   5.3082  114.969   3.4408  112.166   2.3662 2.802673 4.175882 
1 1 1    1   29   17 o   84.437   2.2175   73.098   3.6730   62.045   5.4719   82.162   4.9552   78.454   3.4873   90.420   2.7401 -11.96542 4.435050 
1 1 1    1   29   18 o   33.979   3.8882   12.390   2.4514   10.424   3.9257   13.647   3.1385   31.261   6.4952   36.698   4.2761 -5.436649 7.776418 
1 1 1    1   29   19 o   33.329   3.8120   11.539   2.3753   11.512   3.9467   11.554   2.9744   32.928   6.2198   33.730   4.4091 -0.8021202 7.624056 
1 1 1    1   29   20 o   29.589   4.0765   9.3619   2.3034   9.9261   2.9669   8.5060   3.6545   31.154   4.7616   28.024   6.6181 3.130566 8.153042 
1 1 1    1   29   21 o   59.150   2.1863   34.997   2.3921   36.364   4.3318   34.398   2.8692   59.852   3.6187   58.447   2.4546 1.405170 4.372658 
1 1 1    1   29   22 o   34.598   3.6668   11.811   2.4094   16.387   4.0400   9.2845   3.0016   39.731   5.0843   29.466   5.2851 10.26514 7.333613 
1 1 1    1   29   23 o   35.040   3.6504   13.856   2.1686   11.014   3.9531   15.079   2.5937   31.611   6.4758   38.469   3.3711 -6.857550 7.300704 
1 1 1    1   29   24 o   28.820   4.7635   9.0303   2.0725   9.2504   5.4263   8.9927   2.2425   28.065   8.7401   29.576   3.7911 -1.511042 9.526913 
1 1 1    1   29   25 o   69.882   2.2153   48.520   2.6744   52.855   5.4605   47.152   3.0675   71.497   3.8187   68.267   2.2467 3.229469 4.430634 
1 1 1    1   29   26 o   49.653   2.6349   23.568   2.2225   29.415   4.7841   21.959   2.5098   52.875   4.5240   46.431   2.7027 6.444321 5.269831 
1 1 1    1   29   27 o   49.288   2.5500   25.172   2.4429   25.611   3.9580   24.901   3.1049   49.416   4.0047   49.160   3.1579 0.2553711 5.100060 
1 1 1    1   29   28 o   18.825   4.9845   3.5286   2.4178   3.1992   2.9469   4.2071   4.2294   17.627   6.4281   20.023   7.6197 -2.396151 9.969022 
1 1 1    1   29   29 o   23.133   5.4572   6.4126   3.1954   3.0121   4.4933   9.8917   4.5450   18.512   7.5916   27.754   7.8418 -9.241875 10.91445 
1 1 1    1   30    0 o   49.623   3.4954   25.227   3.3692   24.076   4.4091   26.843   5.2234   48.332   4.6402   50.915   5.2287 0.000000 0.000000 
1 1 1    1   30    1 o   59.566   2.2702   35.584   2.6776   35.508   3.5438   35.686   4.0876   59.505   2.9778   59.628   3.4276 -0.1226006 4.540468 
1 1 1    1   30    2 o  164.951   2.1721  272.454   7.0802  275.847   10.917  269.990   9.3016  165.799   3.2923  164.103   2.8341 1.696289 4.344102 
1 1 1    1   30    3 o   93.579   1.7104   87.739   3.2006   87.810   4.4838   87.666   4.5700   93.619   2.3947   93.539   2.4428 0.8034515E-01 3.420816 
1 1 1    1   30    4 o  100.881   1.9214  100.904   3.7766   97.292   4.7855  106.869   6.1490   98.539   2.4282  103.224   2.9785 -4.684586 3.842895 
1 1 1    1   30    5 o  102.237   1.8595  102.465   3.6931   95.712   4.6316  114.253   6.1194   97.737   2.3694  106.737   2.8666 -8.999847 3.719052 
1 1 1    1   30    6 o   92.590   2.0151   84.180   3.5169   80.818   4.2674   91.299   6.2095   89.809   2.3758   95.371   3.2554 -5.562073 4.030153 
1 1 1    1   30    7 o  141.048   2.1732  199.383   6.1268  192.689   8.4904  206.658   8.8500  138.582   3.0633  143.514   3.0833 -4.932266 4.346366 
1 1 1    1   30    8 o  138.779   2.3045  194.357   6.3558  181.800   9.3400  205.187   8.6739  134.547   3.4709  143.011   3.0326 -8.464279 4.609093 
1 1 1    1   30    9 o  120.176   1.9970  144.457   4.7933  136.738   6.5786  153.193   6.9985  116.764   2.8171  123.588   2.8314 -6.824211 3.994045 
1 1 1    1   30   10 o   45.462   3.0621   22.020   2.4181   23.445   2.8491   18.349   4.5726   48.335   2.9472   42.589   5.3683 5.746933 6.124129 
1 1 1    1   30   11 o  105.523   1.9630  111.336   4.1320  100.652   5.6753  123.387   6.0276  100.147   2.8335  110.899   2.7176 -10.75133 3.926086 
1 1 1    1   30   12 o   91.471   2.0370   82.595   3.6835   67.146   4.8982  102.705   5.5884   81.775   2.9949  101.167   2.7620 -19.39230 4.074040 
1 1 1    1   30   13 o   56.700   2.2292   33.266   2.3851   29.208   3.9737   35.552   2.9821   53.865   3.6886   59.534   2.5045 -5.668880 4.458492 
1 1 1    1   30   14 o  106.947   3.4287  127.443   5.8054   96.623   12.150  136.562   6.6087   97.285   6.2444  116.609   2.8337 -19.32407 6.857308 
1 1 1    1   30   15 o   59.286   2.3836   37.692   2.5711   29.373   4.4116   41.971   3.1640   53.910   4.0916   64.662   2.4466 -10.75167 4.767288 
1 1 1    1   30   16 o   59.570   2.4891   37.897   2.6356   31.040   4.7800   40.892   3.1592   55.337   4.3190   63.804   2.4757 -8.466812 4.978222 
1 1 1    1   30   17 o   86.283   2.1500   75.617   3.5918   72.270   5.7937   77.706   4.5777   84.639   3.4226   87.927   2.6031 -3.287537 4.300030 
1 1 1    1   30   18 o   34.182   3.9708   13.582   2.3876   8.3277   3.8953   16.744   3.0217   27.705   7.0187   40.660   3.7159 -12.95490 7.941648 
1 1 1    1   30   19 o   32.008   3.8534   10.722   2.3817   13.242   3.4683   8.4735   3.2762   35.947   4.8242   28.069   6.0102 7.878202 7.706888 
1 1 1    1   30   20 o   67.425   3.4963   46.175   4.7148   46.175   4.7148  ?   ?    67.425   3.4963  ?   ?       ?      ? 
1 1 1    1   30   21 o   36.608   3.5008   13.321   2.4827   16.357   4.1920   11.681   3.0812   39.585   5.2949   33.630   4.5810 5.954987 7.001587 
1 1 1    1   30   22 o   82.340   2.2065   65.491   3.2423   76.814   6.4060   61.591   3.7593   86.600   3.6986   78.080   2.4074 8.519768 4.413064 
1 1 1    1   30   23 o   31.317   3.8771   10.055   2.2465   12.091   3.9758   9.1003   2.7229   33.083   6.2371   29.551   4.6070 3.532196 7.754117 
1 1 1    1   30   24 o   50.101   2.5753   25.349   2.4622   27.740   4.2361   24.129   3.0257   51.640   4.1015   48.561   3.1154 3.078815 5.150566 
1 1 1    1   30   25 o   44.729   3.2036   21.045   2.5226   21.116   4.8809   21.019   2.9466   44.233   5.5172   45.226   3.2577 -0.9927139 6.407163 
1 1 1    1   30   26 o   33.832   4.0651   12.728   2.6855   13.056   3.9712   12.452   3.6455   33.872   6.0831   33.792   5.3939 0.7912064E-01 8.130101 
1 1 1    1   30   27 o   16.464   4.7296   2.0720   2.3117   1.1749   4.3486   2.4254   2.7293   16.780   7.2056   16.148   6.1281 0.6319389 9.459112 
1 1 1    1   30   28 o   44.640   3.8785   22.198   3.4457   19.544   4.7829   25.061   4.9683   41.648   5.7421   47.632   5.2153 -5.984386 7.756977 
1 1 1    1   31    0 o  189.746   3.1682  361.879   12.008  365.848   17.075  357.998   16.889  190.777   4.4807  188.716   4.4803 0.000000 0.000000 
1 1 1    1   31    1 o  110.592   1.9203  122.002   4.1724  119.399   5.3892  125.897   6.5923  109.152   2.4686  112.033   2.9421 -2.880112 3.840613 
1 1 1    1   31    2 o   63.233   2.1591   40.292   2.7055   38.705   4.0675   41.551   3.6232   62.096   3.2752   64.370   2.8144 -2.274200 4.318277 
1 1 1    1   31    3 f   80.406   2.1347   65.731   3.2755   61.867   5.4432   67.925   4.1012   78.487   3.4676   82.325   2.4909 -3.838516 4.269468 
1 1 1    1   31    4 o  103.872   1.7855  108.380   3.6965  104.920   5.4066  111.418   5.0654  102.300   2.6425  105.444   2.4020 -3.143692 3.571054 
1 1 1    1   31    5 o   72.994   1.8311   53.432   2.6705   50.434   3.7603   56.484   3.7931   70.922   2.6510   75.065   2.5266 -4.142944 3.662133 
1 1 1    1   31    6 o   60.282   1.9838   36.434   2.3910   37.191   3.4345   35.722   3.3307   60.888   2.8203   59.675   2.7907 1.212727 3.967661 
1 1 1    1   31    7 o   58.810   2.3323   35.280   2.6246   36.710   3.3042   32.834   4.3204   60.493   2.7311   57.127   3.7814 3.365311 4.664539 
1 1 1    1   31    8 o   31.767   3.8566   10.841   2.1899   11.606   2.6696   9.2691   3.8292   33.950   3.9317   29.585   6.6360 4.364927 7.713272 
1 1 1    1   31    9 o   35.030   3.0297   12.960   2.0128   14.901   2.6033   10.075   3.1740   38.501   3.3808   31.560   5.0286 6.941372 6.059371 
1 1 1    1   31   10 o   43.696   2.6247   19.091   2.2114   18.746   2.7688   19.698   3.6750   43.191   3.2053   44.201   4.1572 -1.009823 5.249387 
1 1 1    1   31   11 o   54.413   2.3571   29.718   2.5620   27.791   3.5423   31.831   3.7099   52.564   3.3695   56.261   3.2970 -3.697308 4.714235 
1 1 1    1   31   12 o   77.123   2.2205   59.889   3.4172   58.412   4.9679   61.215   4.7079   76.203   3.2597   78.043   3.0162 -1.840195 4.441056 
1 1 1    1   31   13 o   38.140   2.9323   14.514   2.1932   15.708   3.5168   13.753   2.8057   39.372   4.4661   36.908   3.8010 2.463676 5.864620 
1 1 1    1   31   14 o   81.682   2.0035   68.649   3.1972   55.093   4.7035   80.292   4.3591   73.952   3.1801   89.412   2.4376 -15.46010 4.006927 
1 1 1    1   31   15 o   76.977   1.9465   60.930   2.8737   40.846   4.0246   81.821   4.1047   63.673   3.1604   90.281   2.2733 -26.60721 3.893055 
1 1 1    1   31   16 o   66.293   2.0281   44.578   2.5442   43.296   4.3389   45.250   3.1408   65.481   3.3131   67.105   2.3402 -1.623459 4.056232 
1 1 1    1   31   17 o   18.621   4.6613   2.1366   2.0785   5.9215   3.9377   0.6748   2.4472   23.667   7.4604   13.575   5.5906 10.09221 9.322671 
1 1 1    1   31   18 o   61.403   2.2485   37.888   2.6907   39.320   4.3561   37.005   3.4215   62.258   3.4984   60.548   2.8255 1.710884 4.496916 
1 1 1    1   31   19 o   39.278   2.8567   15.822   2.2400   15.198   3.2220   16.407   3.1163   38.493   4.1852   40.063   3.8892 -1.570301 5.713346 
1 1 1    1   31   20 o   75.134   2.1803   58.317   3.2145   50.366   4.8145   64.712   4.3179   70.299   3.4243   79.969   2.6997 -9.669800 4.360513 
1 1 1    1   31   21 o   60.654   2.3077   35.689   2.6620   43.574   4.7068   31.980   3.2279   65.201   3.6095   56.108   2.8765 9.093426 4.615460 
1 1 1    1   31   22 o   22.435   4.7705   4.7270   1.9929   7.7949   4.3259   3.9004   2.2454   25.951   7.7489   18.920   5.5664 7.030249 9.540980 
1 1 1    1   31   23 f   19.980   5.7639   3.1554   2.8390   1.9363   7.7886   3.3422   3.0488   21.717   9.4866   18.243   6.5496 3.473207 11.52787 
1 1 1    1   31   24 o   40.670   4.6927   23.659   3.0462   8.9205   5.3887   30.580   3.6929   26.883   8.7516   54.458   3.3906 -27.57530 9.385420 
1 1 1    1   31   25 o   44.497   4.0160   0.0000   0.0000  ?   ?    20.817   3.5740  ?   ?    44.497   4.0160      ?      ? 
1 1 1    1   31   26 o   19.201   5.8232   2.6611   2.9784   1.2649   8.7926   2.8420   3.1655   21.177   9.6085   17.226   6.5814 3.950453 11.64643 
1 1 1    1   31   27 o   25.985   6.1067   9.8718   4.1762   1.0692   9.1187   12.208   4.6978   20.836   9.5605   31.134   7.6004 -10.29755 12.21349 
1 1 1    1   32    0 o   32.381   5.2745   12.290   2.9536   18.226   4.4157   7.4838   3.9734   41.514   5.4684   23.249   9.0209 0.000000 0.000000 
1 1 1    1   32    1 o   40.464   2.8832   16.488   2.3316   16.688   3.3712   16.304   3.2282   40.695   4.1420   40.233   4.0118 0.4614906 5.766357 
1 1 1    1   32    2 o   72.550   1.8977   52.821   2.7521   50.782   3.8875   54.870   3.8967   71.142   2.7322   73.959   2.6344 -2.816605 3.795390 
1 1 1    1   32    3 o   99.011   2.2179   98.269   4.3797   88.370   6.0570  109.115   6.3403   93.783   3.2292  104.240   3.0412 -10.45628 4.435872 
1 1 1    1   32    4 o  103.585   1.9787  106.774   3.9529  111.077   6.5794  104.344   4.9448  105.158   3.1283  102.012   2.4237 3.146118 3.957343 
1 1 1    1   32    5 o   88.780   1.7797   79.030   3.1555   79.408   4.5921   78.692   4.3435   88.974   2.5806   88.586   2.4516 0.3889008 3.559430 
1 1 1    1   32    6 o  119.286   2.0810  142.709   4.9587  139.669   6.8177  146.124   7.2254  117.948   2.8901  120.624   2.9950 -2.677071 4.162084 
1 1 1    1   32    7 o   47.018   2.7006   22.445   2.4403   22.936   3.0732   21.608   4.0149   47.768   3.2168   46.267   4.3387 1.500275 5.401169 
1 1 1    1   32    8 o   61.831   2.0633   36.090   2.3992   32.133   2.8718   45.236   4.3656   56.590   2.5374   67.071   3.2544 -10.48145 4.126699 
1 1 1    1   32    9 o   46.960   3.6518   23.502   3.2144   26.464   4.0742   18.616   5.2316   51.218   3.9773   42.702   6.1258 8.516125 7.303693 
1 1 1    1   32   10 o   89.900   2.2680   73.147   3.7438   62.303   4.3717  102.975   7.2506   78.738   2.7761  101.062   3.5872 -22.32310 4.535927 
1 1 1    1   32   11 o   62.895   1.9161   40.045   2.3856   33.532   3.3772   46.531   3.3702   57.728   2.9252   68.063   2.4758 -10.33511 3.832276 
1 1 1    1   32   12 o   47.436   2.2395   23.209   2.0564   20.166   3.2190   25.307   2.6728   44.696   3.6010   50.177   2.6634 -5.480789 4.478949 
1 1 1    1   32   13 f   53.165   2.1673   29.272   2.2034   25.426   3.5530   31.676   2.8087   50.182   3.5401   56.147   2.5012 -5.964111 4.334561 
1 1 1    1   32   14 o   45.802   2.5728   22.850   2.1765   15.607   3.4409   27.681   2.8102   39.163   4.3931   52.441   2.6793 -13.27826 5.145678 
1 1 1    1   32   15 o   43.190   4.7743   23.276   2.5675   15.365   6.7127   24.632   2.7788   36.950   9.1256   49.429   2.8109 -12.47915 9.548658 
1 1 1    1   32   16 o   62.613   2.1755   40.026   2.6460   37.882   4.2193   41.415   3.3969   61.130   3.4511   64.096   2.6499 -2.965828 4.351095 
1 1 1    1   32   17 o   44.361   2.6142   20.024   2.2824   20.241   3.5658   19.874   2.9707   44.491   4.0074   44.232   3.3581 0.2591209 5.228383 
1 1 1    1   32   18 o   46.117   2.6285   22.205   2.3652   18.889   3.5834   24.765   3.1484   42.868   4.1795   49.366   3.1888 -6.497791 5.257092 
1 1 1    1   32   19 o   38.455   3.0546   14.903   2.1340   16.213   4.0198   14.388   2.5182   39.355   5.1071   37.555   3.3527 1.799942 6.109242 
1 1 1    1   32   20 o   73.379   2.3011   51.796   3.1198   63.391   5.8515   47.192   3.6876   78.552   3.7246   68.207   2.7032 10.34486 4.602185 
1 1 1    1   32   21 o   44.343   3.0252   21.408   2.5012   17.562   4.1438   23.612   3.1372   40.690   5.0919   47.996   3.2682 -7.305840 6.050459 
1 1 1    1   32   22 o   41.831   3.4455   18.570   2.6157   18.440   4.8066   18.625   3.1177   41.218   5.8307   42.444   3.6728 -1.225830 6.890994 
1 1 1    1   32   23 o   35.559   4.5361   13.644   3.0937   19.240   4.9574   10.075   3.9592   41.796   5.9305   29.321   6.8653 12.47513 9.072133 
1 1 1    1   32   24 o   51.232   3.0383   27.385   2.9424   29.168   5.1203   26.506   3.5953   52.007   4.9227   50.458   3.5626 1.548641 6.076643 
1 1 1    1   32   25 o   43.541   3.5786   20.609   3.0453   21.229   4.8623   20.209   3.9064   43.692   5.5643   43.391   4.5014 0.3003426 7.157102 
1 1 1    1   32   26 o   45.359   3.2872   20.746   2.7848   27.018   5.1503   18.154   3.3104   49.398   5.2130   41.320   4.0058 8.077827 6.574341 
1 1 1    1   33    0 o   62.679   4.4103   39.392   4.2898   38.989   4.7296   41.258   10.187   61.967   3.8468   63.392   7.9375 0.000000 0.000000 
1 1 1    1   33    1 o   51.890   2.3190   27.122   2.4027   25.736   3.4314   28.456   3.3655   50.577   3.3923   53.203   3.1629 -2.625805 4.638041 
1 1 1    1   33    2 o   37.061   3.0438   13.900   2.2482   12.547   3.1752   15.261   3.1836   35.230   4.5064   38.892   4.0929 -3.661594 6.087637 
1 1 1    1   33    3 o   45.774   2.5876   21.176   2.3596   19.240   3.3629   23.054   3.3116   43.688   3.8488   47.859   3.4597 -4.171791 5.175191 
1 1 1    1   33    4 o  128.101   2.0116  159.506   4.9458  147.160   6.0845  183.550   8.4911  121.095   2.5123  135.107   3.1424 -14.01160 4.023180 
1 1 1    1   33    5 o  142.512   2.3694  205.008   6.7022  209.338   8.9992  199.615   10.043  144.270   3.1189  140.755   3.5677 3.514893 4.738733 
1 1 1    1   33    6 o   84.583   1.9179   69.487   3.1089   64.073   3.8171   80.155   5.3582   79.898   2.3887   89.269   3.0012 -9.370995 3.835756 
1 1 1    1   33    7 o   71.047   1.9591   51.166   2.6865   52.403   3.4047   49.125   4.3730   72.247   2.3563   69.846   3.1305 2.401337 3.918156 
1 1 1    1   33    8 o   69.860   2.2229   49.160   3.1050   49.055   4.4431   49.260   4.3408   69.781   3.1836   69.939   3.1033 -0.1579971 4.445869 
1 1 1    1   33    9 o   57.509   3.3507   34.126   3.3847   32.517   6.5244   34.718   3.9592   56.339   5.7903   58.679   3.3736 -2.339855 6.701390 
1 1 1    1   33   10 o  104.819   2.7428  111.768   5.7060  104.809   8.4440  117.616   7.7409  101.713   4.1509  107.925   3.5862 -6.212402 5.485527 
1 1 1    1   33   11 o   46.302   5.2207   21.685   2.6648   24.191   9.0228   21.446   2.7892   46.474   9.9942   46.129   3.0232 0.3444901 10.44142 
1 1 1    1   33   12 o   41.711   2.2815   16.952   1.8581   12.675   2.4063   23.268   2.9243   35.402   3.3985   48.019   3.0449 -12.61668 4.563047 
1 1 1    1   33   13 o   18.132   3.9147   3.1951   1.7347   0.7423   2.5264   5.3828   2.3860   13.842   5.6872   22.422   5.3811 -8.579381 7.829430 
1 1 1    1   33   14 f   42.948   2.4673   19.542   2.0083   15.563   3.1983   22.132   2.5805   39.062   4.0938   46.834   2.7550 -7.771538 4.934513 
1 1 1    1   33   15 o   66.502   1.9158   45.018   2.4312   28.877   3.3125   63.865   3.5794   53.374   3.1031   79.631   2.2475 -26.25674 3.831507 
1 1 1    1   33   16 o   49.259   2.1923   25.283   2.0735   22.001   3.3103   27.402   2.6600   46.439   3.5641   52.078   2.5539 -5.639099 4.384644 
1 1 1    1   33   17 o   49.949   2.4394   25.565   2.4268   23.831   3.5103   27.152   3.3587   48.264   3.6365   51.634   3.2524 -3.369663 4.878736 
1 1 1    1   33   18 o   45.040   3.3540   21.780   2.7134   19.683   4.9494   22.681   3.2444   42.998   5.7554   47.082   3.4455 -4.084427 6.707922 
1 1 1    1   33   19 o   16.832   4.7614   1.9803   2.4458  -0.1764   4.2815   3.0250   2.9799   15.915   6.9921   17.750   6.4649 -1.835853 9.522866 
1 1 1    1   33   20 o   27.387   4.6381   7.2064   2.4194   13.456   4.4748   4.6248   2.8760   34.384   6.7475   20.390   6.3656 13.99373 9.276292 
1 1 1    1   33   21 o   38.659   4.0229   16.078   3.0955   18.217   4.6391   14.361   4.1559   40.970   5.6616   36.349   5.7167 4.621189 8.045769 
1 1 1    1   33   22 o   26.486   5.1238   10.264   2.9077  -2.1032   8.6711   11.831   3.0864   19.667   9.1403   33.305   4.6336 -13.63702 10.24770 
1 1 1    1   33   23 o   57.745   2.6915   32.001   2.8619   42.742   5.4687   27.951   3.3585   63.494   4.3065   51.996   3.2296 11.49862 5.382947 
1 1 1    1   33   24 o   46.167   4.1299   23.230   3.7418   29.524   6.0205   19.270   4.7762   51.018   5.9004   41.316   5.7802 9.702644 8.259830 
1 1 1    1   33   25 f   45.304   3.8266   22.980   3.4570   25.493   5.0456   20.756   4.7460   47.746   5.2837   42.861   5.5365 4.885445 7.653158 
1 1 1    1   34    0 o   16.644   7.4493   2.3165   3.8843   2.3834   4.1991   1.9197   10.225   14.233   8.5050   19.055   12.232 0.000000 0.000000 
1 1 1    1   34    1 o   21.430   4.4889   4.6502   2.1690   2.5717   3.0451   6.7910   3.0902   17.642   6.5225   25.218   6.1693 -7.576159 8.977899 
1 1 1    1   34    2 f   29.173   4.5900   8.5245   2.4672   10.916   4.4408   7.4566   2.9673   31.857   7.1468   26.490   5.7616 5.366390 9.180018 
1 1 1    1   34    3 o   47.058   2.6510   22.056   2.4520   24.027   3.9071   20.776   3.1495   48.733   4.0086   45.382   3.4700 3.350742 5.301907 
1 1 1    1   34    4 o  110.958   1.8501  122.201   4.0248  131.271   6.4514  116.422   5.1498  114.241   2.8236  107.674   2.3914 6.567207 3.700197 
1 1 1    1   34    5 o   76.792   2.0866   57.591   3.0097   54.480   3.6295   64.440   5.3848   73.645   2.4642   79.939   3.3681 -6.294044 4.173286 
1 1 1    1   34    6 o   20.022   4.0222   4.1609   1.6546   4.4746   2.6589   3.9627   2.1137   20.662   6.0504   19.383   5.3014 1.278486 8.044416 
1 1 1    1   34    7 f   55.353   2.5044   30.857   2.7675   28.554   3.7989   33.461   4.0397   53.154   3.5735   57.551   3.5097 -4.397114 5.008774 
1 1 1    1   34    8 o   79.337   2.8682   64.071   4.5224   62.202   6.7268   65.613   6.1090   78.205   4.3008   80.470   3.7958 -2.265045 5.736317 
1 1 1    1   34    9 o   95.072   2.4149   91.065   4.3163   92.548   7.5408   90.342   5.2639   95.460   3.9497   94.684   2.7798 0.7766647 4.829826 
1 1 1    1   34   10 o   81.898   2.6082   68.767   3.8079   66.394   7.2003   69.689   4.4867   80.636   4.4647   83.160   2.6976 -2.523819 5.216389 
1 1 1    1   34   11 o   37.235   5.5733   17.487   2.5832   11.549   8.0125   18.175   2.7289   32.089   10.671   42.382   3.2194 -10.29257 11.14653 
1 1 1    1   34   12 o   83.350   2.7374   74.157   4.2623   60.206   7.0405   82.229   5.3553   76.539   4.5993   90.160   2.9698 -13.62170 5.474816 
1 1 1    1   34   13 f   59.311   1.7919   35.035   2.0887   26.847   2.7956   45.382   3.1425   51.531   2.7126   67.090   2.3420 -15.55965 3.583734 
1 1 1    1   34   14 o   34.021   3.0521   12.624   1.8899   7.9839   2.7289   16.901   2.6198   27.269   5.1905   40.774   3.2126 -13.50454 6.104270 
1 1 1    1   34   15 o   30.848   3.4697   10.062   2.0108   6.5917   2.7261   14.202   2.9778   24.536   5.6658   37.160   4.0067 -12.62421 6.939332 
1 1 1    1   34   16 o   35.291   6.1942   12.210   2.1753   17.540   10.052   11.949   2.2281   36.366   11.953   34.215   3.2560 2.151382 12.38850 
1 1 1    1   34   17 o   30.673   6.4974   9.1287   2.7981   14.644   9.9372   8.6538   2.9161   33.184   11.833   28.162   5.3701 5.022650 12.99481 
1 1 1    1   34   18 o   43.414   3.1020   19.416   2.5010   20.575   4.4997   18.898   3.0086   43.989   5.1145   42.838   3.5116 1.151249 6.203969 
1 1 1    1   34   19 o   46.235   3.0780   23.533   2.5624   19.524   4.5286   25.421   3.1078   42.669   5.3066   49.800   3.1203 -7.130707 6.155988 
1 1 1    1   34   20 o   23.478   4.9813   6.1807   2.3256   7.1673   4.5046   5.8221   2.7154   24.382   8.0015   22.573   5.9356 1.809713 9.962686 
1 1 1    1   34   21 o   21.724   5.3738   5.3355   3.0529   2.5883   4.4904   7.6966   4.1630   18.392   7.5736   25.057   7.6259 -6.664186 10.74768 
1 1 1    1   34   22 o   30.937   6.8983   9.7842   3.7263   21.320   9.4960   7.6847   4.0512   36.937   11.574   24.937   7.5096 12.00061 13.79666 
1 1 1    1   34   23 o   43.603   4.0703   21.475   3.4943   25.853   5.0108   17.330   4.8753   48.416   5.1747   38.790   6.2842 9.625652 8.140553 
1 1 1    1   35    0 o   73.662   2.6161   55.180   3.7983   56.288   5.0743   53.768   5.7281   74.586   3.4170   72.738   3.9622 0.000000 0.000000 
1 1 1    1   35    1 o   52.513   2.4444   27.494   2.5216   29.959   4.0261   25.902   3.2345   54.379   3.7019   50.647   3.1932 3.731728 4.888817 
1 1 1    1   35    2 o   70.456   2.1539   51.480   2.9021   44.807   4.6815   55.645   3.6985   66.539   3.5178   74.372   2.4865 -7.833031 4.307870 
1 1 1    1   35    3 o   80.893   1.7897   66.075   2.8813   63.229   4.2353   68.527   3.9313   79.237   2.6726   82.549   2.3812 -3.312477 3.579487 
1 1 1    1   35    4 o   44.044   2.2809   19.579   2.0059   20.021   2.9348   19.190   2.7480   44.500   3.2975   43.587   3.1522 0.9125175 4.561847 
1 1 1    1   35    5 o   18.556   4.0210   3.4301   1.7222   5.1110   2.4562   1.8042   2.4156   21.840   5.5974   15.273   5.7742 6.567378 8.041932 
1 1 1    1   35    6 o   37.534   2.9592   14.326   2.0349   14.283   2.4322   14.425   3.7153   37.581   3.2359   37.487   4.9554 0.9381866E-01 5.918399 
1 1 1    1   35    7 o   76.243   2.4668   57.367   3.6072   64.407   6.1743   53.719   4.4446   79.577   3.8794   72.910   3.0480 6.667366 4.933596 
1 1 1    1   35    8 o   60.028   3.1059   40.499   3.3395   26.773   5.5118   48.461   4.1978   50.833   5.4215   69.224   3.0320 -18.39151 6.211739 
1 1 1    1   35    9 o   33.844   4.5201   13.651   2.2083   10.222   5.2830   14.377   2.4308   30.038   8.4441   37.650   3.2282 -7.612129 9.040138 
1 1 1    1   35   10 o   17.938   4.7928   2.8590   2.2442  -1.0964   5.1552   3.7838   2.4928   16.935   7.5321   18.942   5.9289 -2.006731 9.585626 
1 1 1    1   35   11 o   34.194   4.5502   11.986   2.3085   13.791   5.6813   11.629   2.5265   34.663   8.2938   33.725   3.7457 0.9373627 9.100412 
1 1 1    1   35   12 o   66.014   4.0640   41.969   3.5354   51.771   10.398   40.688   3.7594   68.710   7.5664   63.318   2.9687 5.391674 8.127914 
1 1 1    1   35   13 o   39.935   6.0215   18.298   2.4635   18.333   9.6623   18.295   2.5477   37.457   11.662   42.413   3.0034 -4.956089 12.04291 
1 1 1    1   35   14 o   61.160   4.4330   39.952   3.5434   40.574   9.9564   39.862   3.7916   59.745   8.3324   62.574   3.0297 -2.828438 8.866090 
1 1 1    1   35   15 o   23.919   3.7666   6.0272   1.8442   3.4345   2.4649   9.3237   2.7795   18.015   5.9190   29.823   4.6599 -11.80797 7.533154 
1 1 1    1   35   16 o   59.635   4.6713   34.056   3.8789   47.576   10.890   32.092   4.1512   63.551   8.5680   55.720   3.7250 7.830578 9.342693 
1 1 1    1   35   17 o   37.189   3.7606   12.466   2.4899   20.731   5.1803   9.9832   2.8394   43.608   5.9396   30.770   4.6139 12.83776 7.521128 
1 1 1    1   35   18 o   24.555   5.6194   6.7981   3.2790   3.9450   4.3765   10.449   4.9507   20.020   7.7144   29.091   8.1730 -9.071022 11.23882 
1 1 1    1   35   19 o   27.832   5.3921   9.4968   3.1057   10.765   4.4564   8.2997   4.3304   29.711   7.4953   25.952   7.7537 3.759157 10.78419 
1 1 1    1   35   20 o   30.182   5.1889   10.902   3.1494   14.408   4.6816   8.0034   4.2566   34.899   6.9539   25.464   7.7034 9.434839 10.37779 
1 1 1    1   35   21 o   32.985   4.6556   12.664   3.0080   9.9132   4.0249   16.144   4.5270   28.337   7.1080   37.634   6.0145 -9.297621 9.311148 
1 1 1    1   35   22 o   28.638   6.9531   10.348   4.1339   8.5166   4.6499   17.253   9.0292   25.358   8.1191   31.918   11.290 -6.560129 13.90619 
1 1 1    1   36    0 o   22.968   6.4225   7.5099   2.7996   7.5133   3.5836   7.5045   4.4849   23.543   8.3727   22.392   9.7414 0.000000 0.000000 
1 1 1    1   36    1 o   97.884   1.8285   96.125   3.5028   99.147   5.5984   94.181   4.4902   99.060   2.8257   96.709   2.3215 2.351234 3.657089 
1 1 1    1   36    2 o   32.168   4.0657   11.313   2.2650   10.222   4.2518   11.745   2.6765   30.412   7.1104   33.923   3.9449 -3.511208 8.131414 
1 1 1    1   36    3 o   26.067   3.8356   7.3597   1.9183   6.8989   2.9291   7.7059   2.5385   25.196   5.9086   26.937   4.8924 -1.740261 7.671206 
1 1 1    1   36    4 o   26.030   3.4473   7.1648   1.7487   6.2514   2.4967   8.0442   2.4499   24.078   5.3266   27.983   4.3775 -3.905594 6.894538 
1 1 1    1   36    5 o   44.070   2.2455   18.973   1.9233   22.863   3.2128   16.801   2.4010   47.412   3.3882   40.727   2.9476 6.685116 4.490924 
1 1 1    1   36    6 f   55.462   2.8387   32.725   2.9807   27.177   4.8238   36.152   3.7911   51.261   4.7051   59.663   3.1771 -8.401424 5.677352 
1 1 1    1   36    7 o   31.887   4.2369   10.792   2.1696   11.181   4.7224   10.688   2.4426   31.448   7.5850   32.326   3.7780 -0.8785095 8.473849 
1 1 1    1   36    8 o   65.936   2.2169   47.321   2.6882   34.545   4.4042   54.908   3.3938   58.093   3.7906   73.780   2.2999 -15.68684 4.433807 
1 1 1    1   36    9 o   66.461   4.5077   48.404   4.5766   45.325   10.481   49.130   5.0872   63.644   8.2339   69.278   3.6716 -5.634079 9.015461 
1 1 1    1   36   10 o   23.902   5.1603   0.0000   0.0000  ?   ?    6.2128   2.3967  ?   ?    23.902   5.1603      ?      ? 
1 1 1    1   36   11 f   71.747   4.0441   54.209   3.9927   55.422   10.634   54.010   4.3079   70.625   7.5287   72.870   2.9559 -2.245094 8.088170 
1 1 1    1   36   12 o   49.555   5.7502   30.798   2.6089   24.837   9.8541   31.247   2.7055   43.558   11.240   55.552   2.4351 -11.99417 11.50047 
1 1 1    1   36   13 o   40.899   6.0798   20.764   2.4417   18.589   9.8605   20.906   2.5202   36.486   11.837   45.311   2.7810 -8.824696 12.15970 
1 1 1    1   36   14 f   38.700   5.7195   12.129   2.3138   26.116   9.5663   11.260   2.3846   44.370   10.855   33.030   3.6098 11.34021 11.43906 
1 1 1    1   36   15 o   18.253   5.9846  -1.6613   3.6092   2.4095   9.4129  -2.3630   3.9079   23.150   10.250   13.357   6.1799 9.793563 11.96918 
1 1 1    1   36   16 o   36.289   4.5090   14.797   3.1793   17.547   4.6726   12.425   4.3384   39.949   5.8481   32.629   6.8647 7.320633 9.018006 
1 1 1    1   36   17 o   16.568   4.9552   1.1744   2.8907  -0.3654   4.1083   2.6843   4.0682   15.080   6.7149   18.057   7.2888 -2.976711 9.910463 
1 1 1    1   36   18 o   40.778   4.3103   19.339   3.2718   14.196   4.7953   23.819   4.4753   34.453   7.1937   47.103   4.7505 -12.65002 8.620669 
1 1 1    1   36   19 o   35.484   4.7892   15.012   3.2655   15.677   4.8462   14.458   4.4195   36.049   6.9705   34.919   6.5694 1.129673 9.578416 
1 1 1    1   36   20 o   23.409   5.6600   6.9661   3.1977   7.8105   4.6122   6.1846   4.4374   24.532   8.0965   22.287   7.9115 2.244909 11.32008 
1 1 1    1   37    0 o   35.669   3.8170   13.435   2.4871   10.662   3.2381   17.425   3.8840   30.855   5.8393   40.483   4.9175 0.000000 0.000000 
1 1 1    1   37    1 o   18.431   4.2076   3.5258   1.7369   3.6700   2.7829   3.4338   2.2231   18.851   6.2891   18.010   5.5914 0.8408394 8.415260 
1 1 1    1   37    2 o   39.662   2.7934   15.204   2.0927   13.466   2.5158   19.107   3.7704   36.322   3.4632   43.003   4.3839 -6.680992 5.586859 
1 1 1    1   37    3 o   24.110   5.0523   6.5053   2.6100   6.1327   3.8393   6.8254   3.5588   23.527   7.3567   24.692   6.9270 -1.164541 10.10464 
1 1 1    1   37    4 o   18.974   4.6104   3.1858   1.9601   2.3808   2.3134   5.2343   3.6903   15.947   5.7072   22.001   7.2423 -6.053706 9.220744 
1 1 1    1   37    5 o   31.345   4.1801   10.858   2.5253   7.5961   3.5783   14.095   3.5644   25.960   6.8079   36.729   4.8522 -10.76890 8.360159 
1 1 1    1   37    6 o   28.935   6.4652   7.5777   2.4399   12.661   10.212   7.2699   2.5127   31.919   11.916   25.950   5.0206 5.968822 12.93037 
1 1 1    1   37    7 o   68.422   4.1321   42.123   3.4584   61.113   11.453   40.217   3.6277   73.939   7.7448   62.905   2.8835 11.03320 8.264142 
1 1 1    1   37    8 o   74.335   3.8347   55.456   3.2005   62.501   10.992   54.803   3.3455   75.030   7.3253   73.640   2.2715 1.389595 7.669436 
1 1 1    1   37    9 o   20.211   5.7386   3.2942   2.1300   0.9835   9.1699   3.4260   2.1899   22.585   10.045   17.837   5.5518 4.747931 11.47726 
1 1 1    1   37   10 o   47.365   5.9322   35.758   3.3845   14.816   9.3297   38.932   3.6319   32.969   11.494   61.761   2.9403 -28.79215 11.86445 
1 1 1    1   37   11 o   56.642   5.3792   36.040   3.6649   37.357   10.692   35.865   3.9012   54.183   10.240   59.101   3.3005 -4.917713 10.75844 
1 1 1    1   37   12 o   17.139   5.6663  -0.2903   2.8943  -3.9077   9.9756   0.0422   3.0243   20.594   9.6484   13.684   5.9443 6.910404 11.33252 
1 1 1    1   37   13 o   23.280   5.7692   6.4996   2.8923  -0.9758   9.6111   7.2440   3.0329   21.361   9.8072   25.199   6.0791 -3.837734 11.53846 
1 1 1    1   37   14 o   23.061   6.3311   5.9839   3.7560   1.9766   9.5791   6.7119   4.0829   22.464   10.119   23.658   7.6114 -1.193993 12.66223 
1 1 1    1   37   15 f   25.242   7.5800   7.1157   6.7008   5.3427   9.7390   8.7095   9.2338   24.219   10.594   26.264   10.844 -2.045452 15.16009 
1 1 1    1   37   16 o   34.006   4.5243   13.297   3.0106   14.479   4.2616   12.120   4.2537   36.032   5.9137   31.980   6.8488 4.051191 9.048686 
1 1 1    1   37   17 o   20.437   5.5767   4.6609   3.2499   5.3331   4.3521   3.8138   4.8861   21.202   7.8040   19.671   7.9684 1.530521 11.15339 
1 1 1    1   37   18 o   21.861   5.4148   5.6923   3.0794   3.1174   4.4089   8.1451   4.3030   18.515   7.5440   25.207   7.7696 -6.692055 10.82955 
1 1 1    1   38    0 o   16.760   7.7403   0.8166   6.0569   5.0697   9.4065  -2.1959   7.9165   19.482   12.163   14.037   9.5772 0.000000 0.000000 
1 1 1    1   38    1 o   32.084   4.9251   10.975   2.6854   12.821   5.6779   10.444   3.0478   32.651   8.5819   31.517   4.8350 1.133207 9.850167 
1 1 1    1   38    2 o   20.232   5.7412   3.1193   3.1345   4.0248   6.4458   2.8389   3.5872   22.323   9.1131   18.141   6.9855 4.182379 11.48243 
1 1 1    1   38    3 o   31.527   6.1954   12.159   3.2665   9.7710   9.5216   12.478   3.4775   28.722   11.308   34.332   5.0644 -5.610176 12.39071 
1 1 1    1   38    4 f   50.591   2.7176   28.227   2.4710   21.975   4.3011   31.307   3.0190   45.708   4.7050   55.474   2.7211 -9.766094 5.435249 
1 1 1    1   38    5 o   47.022   6.1639   28.098   2.7726   23.890   10.519   28.412   2.8742   41.207   12.024   52.837   2.7199 -11.63017 12.32785 
1 1 1    1   38    6 f   31.233   5.8988   12.425   2.5163   8.2491   9.7518   12.722   2.6045   27.380   11.198   35.086   3.7116 -7.706516 11.79751 
1 1 1    1   38    7 o   39.357   5.8479   11.916   2.2848   28.392   10.148   11.036   2.3450   46.010   11.133   32.705   3.5851 13.30471 11.69589 
1 1 1    1   38    8 o   27.344   6.7351   6.1199   2.7601   15.309   10.142   5.3848   2.8684   32.882   11.932   21.806   6.2519 11.07589 13.47029 
1 1 1    1   38    9 o   35.515   4.3391   0.0000   0.0000  ?   ?    13.244   3.0821  ?   ?    35.515   4.3391      ?      ? 
1 1 1    1   38   10 f   44.879   5.9302   22.164   3.0325   27.260   10.040   21.652   3.1811   44.004   11.340   45.753   3.4763 -1.748722 11.86040 
1 1 1    1   38   11 o   24.782   6.2070   7.0900   2.9398   4.8388   10.308   7.2893   3.0672   24.439   10.786   25.125   6.1461 -0.6864891 12.41397 
1 1 1    1   38   12 o   31.179   6.1496   11.700   3.0113   12.892   9.3361   11.562   3.1813   29.575   11.302   32.783   4.8521 -3.208275 12.29922 
1 1 1    1   38   13 o   42.209   5.9543   20.634   3.1496   24.152   9.4768   20.197   3.3394   40.494   11.286   43.923   3.8014 -3.429169 11.90861 
1 1 1    1   38   14 o   23.978   6.8089   4.7401   3.7275   13.627   9.7326   3.2124   4.0352   29.469   11.473   18.487   7.3354 10.98177 13.61782 
1 1 1    1   38   15 o   21.825   6.6025   2.2845   3.8361   0.3637   4.1791   12.565   9.6687   15.578   6.8723   28.072   11.276 -12.49418 13.20508 
1 1 1    1   38   16 o   18.967   5.4235   3.4581   3.1639   4.1552   4.8145   2.9282   4.1976   19.874   7.9677   18.059   7.3602 1.814795 10.84694 
1 1 1    1   39    0 o   19.837   7.8710   4.7336   4.8952   12.054   7.9805   0.3178   6.1983   25.955   12.866   13.720   9.0704 0.000000 0.000000 
1 1 1    1   39    1 o   16.475   5.2299   0.5111   2.7554  -4.6751   7.8974   1.2299   2.9402   18.026   8.4724   14.924   6.1340 3.102301 10.45982 
1 1 1    1   39    2 o   32.222   5.3943   15.690   2.9896   4.4698   8.3258   17.351   3.2033   23.618   10.050   40.826   3.9230 -17.20863 10.78864 
1 1 1    1   39    3 o   21.479   6.1472   4.0897   3.2191   3.2414   8.8757   4.2182   3.4543   23.136   10.117   19.821   6.9859 3.315603 12.29436 
1 1 1    1   39    4 o   29.396   6.4682   10.359   3.3939   10.928   9.5536   10.277   3.6307   28.758   11.326   30.033   6.2511 -1.275143 12.93645 
1 1 1    1   39    5 o   24.281   6.8293   4.4711   3.3637   12.508   10.187   3.4876   3.5636   29.814   11.710   18.748   7.0311 11.06556 13.65854 
1 1 1    1   39    6 o   33.477   6.5382   13.350   3.6332   16.050   9.8605   12.926   3.9082   32.628   11.772   34.326   5.6928 -1.697849 13.07646 
1 1 1    1   39    7 o   34.808   6.1136   11.866   2.4110   20.405   9.5536   11.285   2.4916   36.750   11.625   32.865   3.7907 3.885506 12.22719 
1 1 1    1   39    8 o   22.062   6.5697   2.8180   3.6636   10.289   9.4896   1.5095   3.9715   27.488   11.117   16.637   7.0038 10.85072 13.13940 
1 1 1    1   39    9 o   38.099   4.1101   0.0000   0.0000  ?   ?    15.310   3.1318  ?   ?    38.099   4.1101      ?      ? 
1 1 1    1   39   10 o   17.604   5.6011   1.1849   2.9190  -2.7254   9.2658   1.6158   3.0756   19.756   9.2633   15.452   6.2994 4.303548 11.20228 
1 1 1    1   39   11 f   21.398   5.8444   5.0072   2.7814   1.4004   9.4704   5.3477   2.9097   21.489   9.8111   21.306   6.3538 0.1829472 11.68879 
1 1 1    1   39   12 o   32.537   5.9293   14.834   3.0312   11.587   9.4193   15.210   3.2015   27.367   11.073   37.708   4.2451 -10.34068 11.85859 
1 1 1    1   39   13 o   30.399   7.0121   10.659   3.8620   19.945   9.8541   8.9744   4.1978   34.192   11.823   26.605   7.5425 7.586397 14.02421 
1 1 1    1   39   14 o   24.051   5.4410   7.5568   2.9976   8.9560   4.2724   6.2002   4.2069   26.120   7.6762   21.982   7.7132 4.138227 10.88199 
1 1 1    1   40    3 o   48.833   9.7077   31.462   9.1443   31.462   9.1443  ?   ?    48.833   9.7077  ?   ?       ?      ? 
1 1 1    1   40    4 o   21.052   9.6349   0.1577   9.1955   0.1577   9.1955  ?   ?    21.052   9.6349  ?   ?       ?      ? 
1 1 1    1   40    5 o   30.245   11.622   14.139   9.9181   14.139   9.9181  ?   ?    30.245   11.622  ?   ?       ?      ? 
1 1 1    1   40    6 o   21.026   6.7640  -1.3696   6.3096   7.9805   9.8605  -7.8526   8.2107   25.476   10.892   16.577   8.0233 8.898968 13.52798 
1 1 1    1   40    7 o   34.691   6.3889   9.6260   3.4861   31.289   9.5663   6.3088   3.7435   46.716   10.496   22.667   7.2876 24.04837 12.77780 
1 1 1    1   40    8 o   49.507   7.2753   35.277   7.1149   26.339   10.059   44.225   10.065   40.335   11.754   58.679   8.5765 -18.34351 14.55053 
1 1 1    1   40    9 o   16.986   5.2421   0.5415   3.6544 -19.7338   9.7902   3.8238   3.9391   14.957   7.5052   19.014   7.3204 -4.056808 10.48415 
1 1 1    1   40   10 o   16.298   5.4076  -1.3616   3.8959  -8.1084   9.1891   0.1170   4.3017   17.138   8.3468   15.458   6.8775 1.680479 10.81521 
1 1 1    1   40   11 o   15.162   5.2231  -3.2127   3.6561  -6.7527   9.6239  -2.6156   3.9524   17.576   8.5567   12.748   5.9923 4.827719 10.44624 
1 1 1    2    0    0 o  288.563   6.2111  835.660   35.770  828.742   50.172  842.810   51.010  287.350   8.7480  289.777   8.8196 0.000000 0.000000 
1 1 1    2    0    1 o  148.732   2.2786  221.541   6.7700  223.676   9.6671  219.485   9.4839  149.435   3.2380  148.029   3.2067 0.000000 0.000000 
1 1 1    2    0    2 o  503.403   7.6414  2543.85   76.854  2536.17  108.376  2551.63  109.003  502.640   10.792  504.166   10.821 0.000000 0.000000 
1 1 1    2    0    3 o  280.218   4.2581  786.680   23.836  778.682   33.370  795.014   34.060  278.765   5.9914  281.672   6.0523 0.000000 0.000000 
1 1 1    2    0    4 o  237.447   3.6151  564.611   17.145  572.916   24.607  556.775   23.902  239.143   5.1501  235.752   5.0745 0.000000 0.000000 
1 1 1    2    0    5 o  836.705   12.715  7038.48  212.548  7024.00  300.043  7053.07  301.137  835.844   17.967  837.567   17.995 0.000000 0.000000 
1 1 1    2    0    6 o   75.885   1.5925   57.003   2.2561   55.706   2.7279   59.809   4.0133   74.568   1.8316   77.202   2.6057 0.000000 0.000000 
1 1 1    2    0    7 o  130.520   2.0497  170.606   5.3443  171.945   7.6213  169.311   7.4962  131.024   2.9115  130.017   2.8859 0.000000 0.000000 
1 1 1    2    0    8 o  137.977   2.6702  187.226   6.7809  181.767   8.0871  200.152   12.444  134.710   3.0050  141.244   4.4146 0.000000 0.000000 
1 1 1    2    0    9 o  447.622   8.3497  2021.96   70.689  1996.40  120.794  2035.27   87.174  445.020   13.600  450.225   9.6912 0.000000 0.000000 
1 1 1    2    0   10 o  162.675   2.5464  265.072   8.2743  268.141   11.831  262.133   11.577  163.597   3.6197  161.754   3.5824 0.000000 0.000000 
1 1 1    2    0   11 o   97.725   2.4055   95.871   4.6877   96.495   6.7207   95.280   6.5417   98.031   3.4371   97.418   3.3663 0.000000 0.000000 
1 1 1    2    0   12 o  328.442   5.0146  1081.86   32.906  1083.17   46.612  1080.57   46.459  328.638   7.0991  328.246   7.0842 0.000000 0.000000 
1 1 1    2    0   13 o  116.849   2.7907  136.038   6.4687  146.245   9.7966  128.148   8.6135  120.706   4.0682  112.992   3.8212 0.000000 0.000000 
1 1 1    2    0   14 o  211.319   3.7903  447.280   13.835  446.912   15.967  448.391   27.714  211.274   3.7815  211.364   6.5700 0.000000 0.000000 
1 1 1    2    0   15 o  109.052   2.1993  120.850   4.2393  122.779   4.9761  115.743   8.0956  110.733   2.2490  107.371   3.7801 0.000000 0.000000 
1 1 1    2    0   16 o  489.950   10.545  2408.31  103.223  2408.31  103.223  ?   ?   489.950   10.545  ?   ?  0.000000 0.000000 
1 1 1    2    0   17 o  113.771   2.3722  132.325   4.7480  135.286   5.5687  124.439   9.0868  116.232   2.3978  111.310   4.0938 0.000000 0.000000 
1 1 1    2    0   18 o  307.369   5.4640  950.729   29.160  953.956   33.778  941.288   57.775  308.629   5.4761  306.110   9.4569 0.000000 0.000000 
1 1 1    2    0   19 o  466.574   8.2939  2159.60   65.654  2134.64   74.945  2241.95  136.141  461.455   8.1261  471.693   14.461 0.000000 0.000000 
1 1 1    2    0   20 o  144.798   3.1373  203.897   8.2556  195.308   9.7291  225.986   15.603  139.597   3.4895  149.998   5.2148 0.000000 0.000000 
1 1 1    2    0   21 o  640.021   11.327  4160.17  125.985  4178.88  146.124  4105.98  248.687  644.623   11.342  635.418   19.610 0.000000 0.000000 
1 1 1    2    0   22 o   80.525   2.1765   64.998   3.4996   64.998   3.4996  ?   ?    80.525   2.1765  ?   ?  0.000000 0.000000 
1 1 1    2    0   23 o  158.589   3.7389  252.127   11.844  252.127   11.844  ?   ?   158.589   3.7389  ?   ?  0.000000 0.000000 
1 1 1    2    0   24 o   53.443   2.9387   28.837   3.1211   28.837   3.1211  ?   ?    53.443   2.9387  ?   ?  0.000000 0.000000 
1 1 1    2    0   25 o   77.827   2.4608   60.782   3.8219   60.782   3.8219  ?   ?    77.827   2.4608  ?   ?  0.000000 0.000000 
1 1 1    2    0   26 f   87.456   2.1112   76.651   3.6880   76.651   3.6880  ?   ?    87.456   2.1112  ?   ?  0.000000 0.000000 
1 1 1    2    0   27 o   43.515   3.4786   19.320   2.9896   19.320   2.9896  ?   ?    43.515   3.4786  ?   ?  0.000000 0.000000 
1 1 1    2    0   28 o   65.041   2.3816   42.503   3.0890   42.503   3.0890  ?   ?    65.041   2.3816  ?   ?  0.000000 0.000000 
1 1 1    2    0   29 o  162.379   3.9053  264.691   12.666  264.691   12.666  ?   ?   162.379   3.9053  ?   ?  0.000000 0.000000 
1 1 1    2    0   30 o  157.992   3.1530  250.291   9.9543  250.291   9.9543  ?   ?   157.992   3.1530  ?   ?  0.000000 0.000000 
1 1 1    2    0   31 o   61.502   2.5955   38.072   3.1803   38.072   3.1803  ?   ?    61.502   2.5955  ?   ?  0.000000 0.000000 
1 1 1    2    0   32 o  103.432   2.3015  107.264   4.7558  107.264   4.7558  ?   ?   103.432   2.3015  ?   ?  0.000000 0.000000 
1 1 1    2    0   33 o   58.621   3.9852   34.976   4.6285   34.976   4.6285  ?   ?    58.621   3.9852  ?   ?  0.000000 0.000000 
1 1 1    2    0   34 o   32.499   4.4156   10.898   2.8272   10.898   2.8272  ?   ?    32.499   4.4156  ?   ?  0.000000 0.000000 
1 1 1    2    0   35 o   10.220   6.7385  -0.3095   3.3901  -0.3095   3.3901  ?   ?    10.220   6.7385  ?   ?  0.000000 0.000000 
1 1 1    2    0   36 o   26.015   5.7266   7.7738   2.6038   7.7738   2.6038  ?   ?    26.015   5.7266  ?   ?  0.000000 0.000000 
1 1 1    2    0   37 o   54.111   2.6661   29.661   2.8704   29.661   2.8704  ?   ?    54.111   2.6661  ?   ?  0.000000 0.000000 
1 1 1    2    0   38 o   17.351   8.8853   4.8150   3.8663   4.8150   3.8663  ?   ?    17.351   8.8853  ?   ?  0.000000 0.000000 
1 1 1    2    0   39 o   71.671   3.5010   52.523   4.9929   52.523   4.9929  ?   ?    71.671   3.5010  ?   ?  0.000000 0.000000 
1 1 1    2    1    0 o  238.412   4.4428  571.553   20.009  574.621   24.633  565.604   34.307  239.473   5.1484  237.350   7.2420 0.000000 0.000000 
1 1 1    2    1    1 o  165.030   1.9250  271.817   6.2689  276.216   9.7260  268.690   8.1993  166.165   2.9266  163.895   2.5014 2.270813 3.849922 
1 1 1    2    1    2 o  250.027   2.6827  625.412   13.413  619.685   18.799  631.352   19.145  248.862   3.7769  251.192   3.8108 -2.330383 5.365348 
1 1 1    2    1    3 o  301.147   3.2280  907.563   19.442  908.235   27.514  906.894   27.475  301.259   4.5666  301.036   4.5634 0.2222290 6.455902 
1 1 1    2    1    4 o  259.108   2.7824  671.269   14.412  684.279   20.770  659.188   20.015  261.527   3.9710  256.690   3.8986 4.837494 5.564895 
1 1 1    2    1    5 o  307.481   3.2964  945.886   20.270  951.743   28.843  940.170   28.493  308.421   4.6759  306.541   4.6476 1.879974 6.592740 
1 1 1    2    1    6 o  403.930   4.6743  1631.45   37.317  1644.38   57.452  1622.01   49.080  405.284   7.0878  402.577   6.0957 2.707764 9.348537 
1 1 1    2    1    7 o  187.255   2.0302  350.702   7.6031  352.266   10.799  349.165   10.706  187.668   2.8773  186.841   2.8650 0.8276367 4.060429 
1 1 1    2    1    8 o  147.166   1.7515  216.405   5.0944  218.074   7.8436  215.188   6.7000  147.654   2.6561  146.679   2.2839 0.9750366 3.502993 
1 1 1    2    1    9 o  493.313   5.7223  2440.86   55.813  2429.95   73.509  2455.72   85.764  492.150   7.4682  494.475   8.6722 -2.324890 11.44469 
1 1 1    2    1   10 o  540.009   5.8002  2928.14   62.641  2911.35   88.096  2945.32   89.087  538.449   8.1805  541.569   8.2249 -3.120422 11.60040 
1 1 1    2    1   11 o  100.386   1.2024  100.793   2.4141  101.030   3.4286  100.559   3.3997  100.504   1.7057  100.269   1.6953 0.2344055 2.404898 
1 1 1    2    1   12 o  245.370   2.7425  605.133   13.123  590.956   20.910  614.346   16.855  242.964   4.3031  247.776   3.4013 -4.812195 5.485081 
1 1 1    2    1   13 o  190.640   2.7178  364.769   10.203  357.166   15.796  370.211   13.365  188.920   4.1805  192.360   3.4740 -3.440674 5.435582 
1 1 1    2    1   14 o  265.146   3.1119  705.310   16.407  685.558   24.361  721.708   22.196  261.729   4.6538  268.563   4.1324 -6.834137 6.223714 
1 1 1    2    1   15 o  395.689   4.2575  1567.38   33.688  1551.63   47.182  1583.75   48.117  393.664   5.9926  397.714   6.0492 -4.050110 8.514947 
1 1 1    2    1   16 o  317.882   4.8597  1011.31   30.877  990.946   42.770  1033.47   44.622  314.548   6.7987  321.216   6.9459 -6.667938 9.719405 
1 1 1    2    1   17 o  264.283   3.1277  694.769   16.241  677.390   20.962  720.865   25.687  260.190   4.0282  268.376   4.7857 -8.186676 6.255354 
1 1 1    2    1   18 f  241.965   2.6609  585.450   12.871  596.317   18.542  575.345   17.880  244.129   3.7977  239.800   3.7281 4.329010 5.321741 
1 1 1    2    1   19 o  246.087   2.7083  605.971   13.329  602.519   18.756  609.494   18.946  245.379   3.8218  246.794   3.8384 -1.415314 5.416614 
1 1 1    2    1   20 o  282.303   3.9850  800.895   22.155  783.900   34.281  813.086   29.034  279.675   6.1288  284.930   5.0949 -5.255280 7.969929 
1 1 1    2    1   21 o  149.346   2.0793  223.089   6.2089  227.251   8.9083  219.158   8.6585  150.700   2.9557  147.993   2.9253 2.707001 4.158515 
1 1 1    2    1   22 o  243.557   2.7770  595.145   13.145  589.025   21.209  598.962   16.750  242.499   4.3731  244.614   3.4239 -2.114731 5.553975 
1 1 1    2    1   23 o  130.753   2.1115  170.752   5.4066  173.026   8.5927  169.261   6.9562  131.458   3.2682  130.047   2.6745 1.411530 4.223053 
1 1 1    2    1   24 o  207.613   2.3408  431.441   9.7155  423.228   13.499  440.268   13.994  205.567   3.2833  209.659   3.3374 -4.092102 4.681674 
1 1 1    2    1   25 o  109.638   1.6496  120.715   3.5917  116.666   5.3584  124.018   4.8400  107.957   2.4817  111.320   2.1739 -3.363029 3.299212 
1 1 1    2    1   26 o  191.424   2.6705  371.120   9.7703  354.451   16.249  380.560   12.228  187.945   4.3227  194.903   3.1369 -6.957672 5.340974 
1 1 1    2    1   27 o  185.573   3.5150  341.927   11.102  354.326   22.963  338.145   12.682  187.491   6.1238  183.655   3.4527 3.835922 7.030068 
1 1 1    2    1   28 o   70.235   1.7457   49.639   2.4088   48.120   3.7469   50.709   3.1448   69.304   2.7032   71.166   2.2095 -1.861908 3.491319 
1 1 1    2    1   29 o   84.173   2.0077   71.715   3.3184   66.972   5.1121   75.169   4.3625   81.724   3.1276   86.623   2.5181 -4.898857 4.015363 
1 1 1    2    1   30 o   73.468   1.6730   54.059   2.4579   54.757   3.5046   53.382   3.4482   73.935   2.3700   73.001   2.3618 0.9336243 3.345910 
1 1 1    2    1   31 o   90.607   1.6048   82.169   2.9068   84.958   4.1878   79.576   4.0379   92.089   2.2738   89.125   2.2653 2.963905 3.209625 
1 1 1    2    1   32 f   91.013   1.9795   83.354   3.4147   83.865   4.2120   82.373   5.8329   91.471   2.3023   90.554   3.2207 0.9173660 3.958965 
1 1 1    2    1   33 o   89.507   2.3748   80.576   4.2511   81.379   6.0378   79.787   5.9866   89.950   3.3562   89.065   3.3608 0.8847961 4.749623 
1 1 1    2    1   34 o   93.492   1.6071   87.698   3.0042   86.168   4.1864   89.321   4.3135   92.654   2.2592   94.330   2.2864 -1.675880 3.214233 
1 1 1    2    1   35 o   23.974   4.4432   6.1954   2.1101   5.8333   3.4897   6.4041   2.6493   23.442   6.9516   24.506   5.5357 -1.063925 8.886452 
1 1 1    2    1   36 o  122.163   1.8195  150.676   4.4042  148.554   6.6735  152.313   5.8621  121.331   2.7501  122.995   2.3830 -1.663902 3.638954 
1 1 1    2    1   37 o   30.039   3.1219   9.3253   1.8693   8.4372   2.6349   10.225   2.6522   28.554   4.6140   31.524   4.2067 -2.969852 6.243828 
1 1 1    2    1   38 o   79.618   2.1855   64.037   3.3638   66.936   5.5675   62.371   4.2213   80.841   3.4435   78.396   2.6923 2.444130 4.371050 
1 1 1    2    1   39 o   59.198   2.6557   36.244   3.1419   37.842   4.5480   34.786   4.3454   60.440   3.7624   57.955   3.7490 2.484810 5.311377 
1 1 1    2    2    0 o  299.964   6.4657  903.813   38.708  909.315   55.077  898.444   54.412  300.864   9.1719  299.064   9.1157 0.000000 0.000000 
1 1 1    2    2    1 o  120.727   1.5244  145.692   3.6790  148.562   5.2981  143.019   5.1127  121.874   2.1736  119.579   2.1378 2.294907 3.048701 
1 1 1    2    2    2 o  338.094   3.9073  1146.50   26.229  1126.12   39.359  1162.79   35.178  335.361   5.8682  340.827   5.1608 -5.465912 7.814677 
1 1 1    2    2    3 o  185.281   1.9989  343.375   7.4070  344.434   10.508  342.329   10.443  185.565   2.8313  184.997   2.8224 0.5678711 3.997777 
1 1 1    2    2    4 o  189.773   2.0478  360.203   7.7720  358.189   10.930  362.262   11.053  189.237   2.8880  190.310   2.9040 -1.072418 4.095584 
1 1 1    2    2    5 o  591.722   7.7675  3509.66   86.600  3506.49  105.974  3516.03  150.247  591.600   8.9566  591.844   12.693 -0.2440796 15.53501 
1 1 1    2    2    6 o  236.296   2.7443  559.533   12.873  550.158   19.338  566.994   17.250  234.510   4.1230  238.082   3.6228 -3.571442 5.488511 
1 1 1    2    2    7 o  361.633   3.8782  1308.77   28.049  1314.38   39.841  1303.26   39.497  362.400   5.4968  360.865   5.4725 1.535217 7.756485 
1 1 1    2    2    8 o  159.716   2.1375  255.099   6.4430  255.454   11.143  254.921   7.8969  159.789   3.4869  159.642   2.4733 0.1468811 4.275017 
1 1 1    2    2    9 o  183.240   1.9977  334.330   7.2937  353.719   10.897  318.595   9.8168  188.027   2.8978  178.452   2.7506 9.575073 3.995349 
1 1 1    2    2   10 o  112.202   1.3010  125.674   2.9154  121.490   3.9970  130.431   4.2618  110.211   1.8133  114.194   1.8660 -3.982666 2.601973 
1 1 1    2    2   11 o  298.380   3.3265  889.240   19.148  900.997   31.659  882.459   24.044  299.871   5.2788  296.890   4.0493 2.980835 6.653006 
1 1 1    2    2   12 o  410.927   4.5685  1686.59   36.162  1714.63   60.048  1670.64   45.296  413.470   7.2615  408.383   5.5458 5.087433 9.137054 
1 1 1    2    2   13 o  176.841   2.2560  312.828   7.9783  314.910   11.370  310.808   11.198  177.420   3.2042  176.262   3.1766 1.158676 4.511956 
1 1 1    2    2   14 o  373.773   4.3435  1400.55   32.192  1386.74   48.697  1411.26   42.903  372.102   6.5435  375.445   5.7136 -3.343842 8.686951 
1 1 1    2    2   15 o  306.966   3.9314  942.256   21.768  945.611   40.876  940.928   25.719  307.277   6.6513  306.654   4.1935 0.6232605 7.862892 
1 1 1    2    2   16 o  113.618   1.5424  128.099   3.4492  123.699   4.4606  134.641   5.4394  111.213   2.0054  116.024   2.3441 -4.811462 3.084895 
1 1 1    2    2   17 o  365.388   4.2594  1335.94   30.775  1330.74   40.549  1342.99   47.264  364.587   5.5609  366.190   6.4535 -1.602356 8.518877 
1 1 1    2    2   18 o  188.665   2.5942  359.544   9.3641  368.287   11.729  344.176   15.551  191.874   3.0565  185.457   4.1925 6.416473 5.188350 
1 1 1    2    2   19 o  285.058   3.3636  813.302   18.969  814.492   29.051  812.417   25.044  285.217   5.0929  284.898   4.3953 0.3187866 6.727232 
1 1 1    2    2   20 f  303.420   4.0422  928.256   23.361  903.086   39.341  941.964   29.033  300.130   6.5540  306.710   4.7330 -6.579468 8.084352 
1 1 1    2    2   21 f  297.735   3.5088  889.752   20.735  874.187   31.166  902.113   27.774  295.358   5.2759  300.111   4.6273 -4.752808 7.017666 
1 1 1    2    2   22 o  124.372   1.7517  154.687   4.3045  155.282   6.6285  154.254   5.6605  124.573   2.6605  124.170   2.2793 0.4030075 3.503334 
1 1 1    2    2   23 o  242.407   3.2951  587.084   14.983  594.885   26.297  583.334   18.232  243.490   5.4000  241.323   3.7775 2.167206 6.590129 
1 1 1    2    2   24 o   93.052   1.5831   87.075   2.9261   82.412   4.3307   90.991   3.9692   90.744   2.3862   95.360   2.0812 -4.615639 3.166294 
1 1 1    2    2   25 o  200.973   2.2730  404.304   9.1310  412.969   13.184  396.317   12.658  203.037   3.2467  198.909   3.1819 4.128510 4.545986 
1 1 1    2    2   26 o  141.928   1.9001  200.983   5.3214  197.412   6.9495  206.045   8.2737  140.424   2.4745  143.432   2.8842 -3.008255 3.800205 
1 1 1    2    2   27 o  203.733   2.4920  417.213   10.085  406.695   15.066  425.753   13.576  201.367   3.7408  206.100   3.2935 -4.732986 4.984048 
1 1 1    2    2   28 o  128.158   1.6700  164.451   4.2799  166.006   6.1122  162.955   5.9947  128.751   2.3737  127.565   2.3497 1.186653 3.339953 
1 1 1    2    2   29 o   88.845   1.6633   78.976   2.9192   79.569   4.5029   78.547   3.8340   89.121   2.5263   88.568   2.1644 0.5530167 3.326691 
1 1 1    2    2   30 o  152.868   2.1597  233.784   6.5921  224.692   9.0139  244.237   9.6654  149.687   3.0109  156.049   3.0969 -6.361740 4.319311 
1 1 1    2    2   31 o  138.013   1.9310  190.626   5.2576  193.099   8.1586  188.869   6.8757  138.748   2.9401  137.278   2.5043 1.470551 3.862072 
1 1 1    2    2   32 o   82.435   1.6394   68.131   2.7013   67.701   3.8793   68.535   3.7638   82.179   2.3603   82.691   2.2758 -0.5118179 3.278726 
1 1 1    2    2   33 o   78.327   1.8259   61.846   2.8294   59.503   4.2845   63.658   3.7679   76.983   2.7828   79.670   2.3647 -2.687119 3.651793 
1 1 1    2    2   34 o   92.637   1.6178   86.115   2.9968   87.966   4.2850   84.344   4.1928   93.611   2.2887   91.663   2.2871 1.947495 3.235575 
1 1 1    2    2   35 o   37.277   2.9202   13.957   2.1538   11.361   2.8990   17.156   3.2178   33.420   4.3372   41.134   3.9114 -7.713482 5.840374 
1 1 1    2    2   36 o   71.154   1.8000   50.828   2.5399   49.534   3.3612   52.551   3.8779   70.134   2.3962   72.173   2.6865 -2.039665 3.599930 
1 1 1    2    2   37 o   50.490   2.0379   25.826   2.0541   28.020   2.9462   23.750   2.8653   52.595   2.8009   48.385   2.9610 4.209957 4.075789 
1 1 1    2    2   38 o   32.632   3.9605   11.338   2.4368   12.090   4.0408   10.908   3.0547   32.978   6.3532   32.286   4.7307 0.6923065 7.921005 
1 1 1    2    2   39 o   79.368   2.4014   64.869   3.8092   64.263   5.4747   65.437   5.3034   78.961   3.4667   79.775   3.3240 -0.8140411 4.802755 
1 1 1    2    2   40 o   29.605   9.1700   0.0000   0.0000  ?   ?    11.606   5.9841  ?   ?    29.605   9.1700      ?      ? 
1 1 1    2    3    0 o   50.972   1.5563   26.123   1.5800   25.546   2.2189   26.717   2.2503   50.396   2.2106   51.547   2.1913 0.000000 0.000000 
1 1 1    2    3    1 o  217.297   2.6979  472.172   11.720  464.291   16.294  480.620   16.870  215.420   3.7818  219.173   3.8485 -3.753342 5.395703 
1 1 1    2    3    2 o  366.775   4.5369  1347.02   33.280  1345.30   46.998  1348.76   47.133  366.539   6.4110  367.010   6.4213 -0.4705200 9.073789 
1 1 1    2    3    3 o  143.403   1.5599  205.668   4.4737  206.493   6.3506  204.855   6.3032  143.689   2.2098  143.118   2.2021 0.5709229 3.119731 
1 1 1    2    3    4 o  288.064   3.0895  829.193   17.783  808.457   24.512  852.230   25.837  284.268   4.3114  291.859   4.4263 -7.590576 6.179023 
1 1 1    2    3    5 o  515.259   6.7600  2658.65   65.613  2655.29   80.262  2665.43  113.920  514.945   7.7933  515.573   11.048 -0.6287842 13.52004 
1 1 1    2    3    6 o  107.817   1.3140  116.632   2.8170  112.399   4.1727  120.176   3.8184  106.014   1.9680  109.621   1.7416 -3.606979 2.627985 
1 1 1    2    3    7 o  245.782   2.8619  603.465   13.892  610.138   21.464  598.655   18.225  246.940   4.3459  244.624   3.7250 2.316498 5.723874 
1 1 1    2    3    8 o  157.301   2.1143  245.998   6.2224  251.901   11.007  243.225   7.5437  158.668   3.4684  155.935   2.4189 2.732956 4.228565 
1 1 1    2    3    9 o  296.678   3.4503  881.151   20.252  883.588   31.020  879.342   26.736  297.004   5.2221  296.352   4.5108 0.6516724 6.900558 
1 1 1    2    3   10 o  154.998   1.8572  240.225   5.6924  241.178   8.7377  239.523   7.5031  155.259   2.8139  154.736   2.4245 0.5235443 3.714318 
1 1 1    2    3   11 o  123.373   1.4628  152.072   3.4869  152.957   5.7337  151.552   4.3925  123.652   2.3185  123.093   1.7842 0.5595932 2.925538 
1 1 1    2    3   12 o  190.934   2.1650  363.506   7.9667  369.312   13.213  360.190   9.9863  192.116   3.4387  189.753   2.6314 2.363464 4.329991 
1 1 1    2    3   13 o  189.471   2.1525  359.596   7.9084  357.176   12.849  361.071   10.034  188.949   3.4000  189.993   2.6407 -1.044357 4.305071 
1 1 1    2    3   14 o  335.013   4.1718  1122.86   27.935  1099.75   38.699  1148.01   40.367  331.421   5.8383  338.605   5.9608 -7.184509 8.343673 
1 1 1    2    3   15 o  208.258   3.7462  430.233   13.377  441.676   27.331  426.628   15.341  210.013   6.5069  206.502   3.7144 3.510834 7.492405 
1 1 1    2    3   16 o  386.142   4.4941  1491.48   34.294  1504.11   52.828  1482.29   45.086  387.512   6.8163  384.772   5.8588 2.739807 8.988196 
1 1 1    2    3   17 o  138.179   1.7797  191.279   4.8910  193.973   6.6036  188.005   7.2795  139.260   2.3710  137.098   2.6549 2.162247 3.559473 
1 1 1    2    3   18 o  242.988   2.7563  591.559   12.987  587.623   21.098  593.960   16.480  242.319   4.3533  243.658   3.3818 -1.339294 5.512502 
1 1 1    2    3   19 o  254.135   3.4488  636.101   16.159  673.559   29.600  620.197   19.287  259.323   5.7072  248.946   3.8737 10.37724 6.897642 
1 1 1    2    3   20 o  235.644   3.0845  559.199   13.220  548.028   24.334  563.876   15.746  233.906   5.2016  237.381   3.3167 -3.474594 6.169044 
1 1 1    2    3   21 o  237.425   2.8349  565.386   13.360  556.050   20.077  572.806   17.899  235.644   4.2601  239.206   3.7413 -3.561966 5.669746 
1 1 1    2    3   22 o  139.207   2.0925  192.386   5.4585  198.373   9.6419  189.562   6.6218  140.769   3.4248  137.645   2.4054 3.123962 4.185083 
1 1 1    2    3   23 o  193.601   2.6739  381.565   10.013  349.738   16.000  402.056   12.838  186.810   4.2823  200.392   3.2031 -13.58139 5.347707 
1 1 1    2    3   24 o  217.635   2.6234  475.675   11.340  464.901   16.963  484.381   15.249  215.374   3.9380  219.895   3.4673 -4.521179 5.246883 
1 1 1    2    3   25 o  250.144   2.9887  627.220   14.780  630.310   22.713  624.950   19.465  250.621   4.5314  249.667   3.8983 0.9546051 5.977474 
1 1 1    2    3   26 o  191.323   2.5240  366.920   9.6579  368.228   13.664  365.615   13.653  191.664   3.5646  190.981   3.5744 0.6824188 5.048007 
1 1 1    2    3   27 o  196.657   2.4201  386.397   9.3782  395.307   14.645  380.203   12.210  198.532   3.6883  194.782   3.1343 3.750565 4.840180 
1 1 1    2    3   28 o  100.418   1.5134  100.200   3.0267  109.487   4.5396   92.769   4.0611  104.573   2.1706   96.262   2.1094 8.311104 3.026704 
1 1 1    2    3   29 o  179.915   2.1003  324.417   7.5565  319.897   10.576  329.131   10.800  178.637   2.9603  181.194   2.9802 -2.557022 4.200644 
1 1 1    2    3   30 o  107.582   1.7308  116.202   3.6947  117.992   4.9461  113.942   5.5574  108.535   2.2786  106.629   2.6059 1.905785 3.461638 
1 1 1    2    3   31 o  112.404   1.6369  126.592   3.6797  125.936   5.2250  127.238   5.1830  112.114   2.3302  112.694   2.2996 -0.5807724 3.273842 
1 1 1    2    3   32 o  104.387   1.8739  109.153   3.9093  113.515   5.6631  105.183   5.4032  106.374   2.6619  102.399   2.6383 3.975510 3.747824 
1 1 1    2    3   33 o   44.997   2.3669   20.557   2.1084   17.611   3.0304   23.321   2.9354   41.821   3.6230   48.173   3.0467 -6.352436 4.733766 
1 1 1    2    3   34 o  105.126   2.0757  110.218   4.2300  115.201   6.9586  107.298   5.3273  106.918   3.2542  103.334   2.5777 3.584343 4.151396 
1 1 1    2    3   35 o   53.625   1.9522   28.949   2.0930   29.435   3.0089   28.494   2.9133   54.058   2.7831   53.192   2.7385 0.8657951 3.904483 
1 1 1    2    3   36 o   20.557   4.3396   4.4321   1.9230   3.6913   2.5975   5.3304   2.8604   18.906   6.0698   22.208   6.2038 -3.301905 8.679259 
1 1 1    2    3   37 o   54.291   2.0785   29.998   2.2444   30.963   3.0494   28.857   3.3155   55.293   2.7575   53.289   3.1109 2.004520 4.157081 
1 1 1    2    3   38 f   38.938   3.2019   15.772   2.4819   15.312   3.3335   16.344   3.7178   38.368   4.3440   39.508   4.7052 -1.139248 6.403826 
1 1 1    2    3   39 o   56.019   3.5150   32.967   3.7205   32.108   4.5515   34.697   6.4586   55.469   4.1027   56.568   5.7087 -1.098911 7.030024 
1 1 1    2    3   40 o   46.056   7.2476   0.0000   0.0000  ?   ?    24.818   6.6760  ?   ?    46.056   7.2476      ?      ? 
1 1 1    2    4    0 o  151.810   3.3347  231.039   10.097  235.897   14.580  226.561   13.998  153.342   4.7641  150.278   4.6672 0.000000 0.000000 
1 1 1    2    4    1 o  194.182   2.2601  377.928   8.7157  370.581   13.057  383.832   11.705  192.473   3.3920  195.891   2.9877 -3.418167 4.520131 
1 1 1    2    4    2 o  200.636   2.4981  402.245   10.016  392.592   13.825  412.908   14.530  198.107   3.4893  203.166   3.5759 -5.059540 4.996231 
1 1 1    2    4    3 o  259.936   2.7907  675.564   14.502  663.978   20.159  687.990   20.878  257.629   3.9125  262.244   3.9806 -4.615479 5.581419 
1 1 1    2    4    4 o  586.744   6.7813  3452.53   78.859  3469.97  104.862  3429.83  119.638  588.534   8.9088  584.953   10.226 3.581116 13.56259 
1 1 1    2    4    5 o  251.773   2.9192  635.755   14.617  650.835   19.790  617.652   21.684  255.072   3.8793  248.474   4.3633 6.598419 5.838445 
1 1 1    2    4    6 o   77.118   1.0264   59.332   1.5594   60.290   2.4337   58.665   2.0311   77.644   1.5672   76.591   1.3259 1.052467 2.052867 
1 1 1    2    4    7 o  220.369   2.9078  488.763   12.193  476.652   20.594  495.301   15.130  218.233   4.7182  222.505   3.3998 -4.272690 5.815554 
1 1 1    2    4    8 o  255.478   2.8487  653.403   14.087  652.825   23.022  653.748   17.811  255.358   4.5079  255.597   3.4842 -0.2394714 5.697448 
1 1 1    2    4    9 o  251.327   2.9357  630.177   14.534  644.549   22.722  620.225   18.908  253.722   4.4777  248.932   3.7979 4.790253 5.871415 
1 1 1    2    4   10 o  251.920   2.9497  634.617   14.685  640.352   22.625  630.443   19.304  252.880   4.4735  250.960   3.8459 1.919510 5.899453 
1 1 1    2    4   11 o  117.702   1.5743  138.256   3.6986  143.515   5.4399  133.735   5.0438  119.777   2.2708  115.626   2.1811 4.151436 3.148627 
1 1 1    2    4   12 o   96.419   1.3824   92.985   2.6653   92.861   3.8065   93.104   3.7332   96.356   1.9753   96.482   1.9347 -0.1266022 2.764894 
1 1 1    2    4   13 o  410.956   4.5605  1690.82   36.267  1694.04   59.349  1688.91   45.818  411.187   7.2167  410.725   5.5776 0.4619751 9.120937 
1 1 1    2    4   14 o  263.647   3.3830  697.920   16.174  690.328   29.993  701.033   19.207  262.587   5.7111  264.707   3.6279 -2.120667 6.765968 
1 1 1    2    4   15 o  279.754   5.0150  699.397   19.331  906.117   55.339  670.667   20.630  300.603   9.2047  258.905   3.9841 41.69730 10.02993 
1 1 1    2    4   16 o  270.556   4.5471  720.295   16.735  750.728   46.259  715.712   17.951  273.638   8.4525  267.473   3.3556 6.165222 9.094252 
1 1 1    2    4   17 o  203.096   2.7856  409.543   10.531  421.342   18.829  404.173   12.703  205.188   4.5883  201.004   3.1600 4.183868 5.571142 
1 1 1    2    4   18 o  125.625   1.6492  156.752   3.9712  161.664   6.6934  154.084   4.9332  127.129   2.6325  124.120   1.9873 3.008537 3.298389 
1 1 1    2    4   19 o  128.212   1.9998  165.104   4.8315  162.490   8.3450  166.422   5.9257  127.437   3.2742  128.987   2.2970 -1.550758 3.999578 
1 1 1    2    4   20 o  600.667   6.6948  3630.78   77.872  3619.78  127.012  3637.41   98.572  599.509   10.593  601.826   8.1894 -2.317383 13.38950 
1 1 1    2    4   21 o  203.488   2.7340  409.604   9.8748  425.306   19.192  403.950   11.516  206.056   4.6569  200.921   2.8659 5.134964 5.468066 
1 1 1    2    4   22 o  133.533   2.1515  175.086   5.5357  190.863   9.3267  166.505   6.8783  138.075   3.3774  128.992   2.6662 9.083740 4.302961 
1 1 1    2    4   23 o  174.659   2.1797  305.561   7.5332  304.377   11.513  306.448   9.9616  174.348   3.3018  174.970   2.8467 -0.6219940 4.359492 
1 1 1    2    4   24 o  232.734   2.8032  541.710   12.871  550.071   19.981  535.780   16.828  234.224   4.2653  231.245   3.6385 2.978989 5.606399 
1 1 1    2    4   25 o   82.943   1.5449   68.559   2.4819   70.018   4.0713   67.697   3.1309   83.634   2.4340   82.252   1.9033 1.381592 3.089785 
1 1 1    2    4   26 o   96.450   1.7336   93.048   3.3419   95.472   4.8318   90.825   4.6272   97.652   2.4740   95.248   2.4291 2.404495 3.467121 
1 1 1    2    4   27 o  113.215   1.5658  128.216   3.5439  124.653   4.9280  132.031   5.1001  111.588   2.2081  114.842   2.2205 -3.254196 3.131515 
1 1 1    2    4   28 o   83.940   1.8411   70.953   2.9279   71.759   3.6144   69.415   4.9936   84.661   2.1346   83.219   3.0003 1.441635 3.682173 
1 1 1    2    4   29 o   66.006   1.6883   43.648   2.2282   44.302   3.1321   42.978   3.1704   66.508   2.3547   65.504   2.4200 1.004044 3.376533 
1 1 1    2    4   30 o   45.424   2.3833   20.583   2.1303   21.406   3.3543   20.027   2.7578   46.167   3.6328   44.682   3.0861 1.485367 4.766669 
1 1 1    2    4   31 o  119.691   1.6590  143.464   3.9697  146.098   5.7154  141.008   5.5177  120.750   2.3666  118.632   2.3256 2.118088 3.317997 
1 1 1    2    4   32 o  118.906   2.1775  141.550   5.0487  143.980   8.1284  140.024   6.4420  119.679   3.3959  118.133   2.7266 1.546570 4.355073 
1 1 1    2    4   33 o   63.152   1.8251   39.906   2.3015   42.237   3.3724   37.874   3.1487   64.872   2.5993   61.433   2.5627 3.439014 3.650148 
1 1 1    2    4   34 o   89.094   2.0545   79.622   3.5840   78.685   4.6072   81.059   5.7035   88.486   2.6033   89.703   3.1791 -1.216904 4.109026 
1 1 1    2    4   35 o   60.710   1.8129   37.154   2.1935   33.435   3.0886   40.939   3.1158   57.621   2.6801   63.798   2.4419 -6.177174 3.625718 
1 1 1    2    4   36 o   47.271   2.3442   22.673   2.2146   22.607   3.1911   22.734   3.0758   47.191   3.3810   47.351   3.2479 -0.1593933 4.688306 
1 1 1    2    4   37 o   44.371   2.7860   20.311   2.4086   19.759   3.8351   20.670   3.0951   43.733   4.3847   45.008   3.4384 -1.274818 5.572069 
1 1 1    2    4   38 o   52.747   2.2894   28.485   2.4104   26.318   3.3918   30.697   3.4261   50.678   3.3465   54.816   3.1251 -4.138382 4.578746 
1 1 1    2    4   39 o   19.329   5.6762   2.0080   3.7590  -0.8914   5.3683   4.7972   5.2653   16.838   7.5808   21.820   8.4505 -4.981262 11.35247 
1 1 1    2    4   40 o   27.830   6.3475   10.098   4.2052   13.243   5.8492   6.7335   6.0499   31.896   8.8587   23.765   9.0931 8.130476 12.69493 
1 1 1    2    5    0 o  404.450   8.7101  1643.32   70.309  1652.37   99.948  1634.46   98.925  405.550   12.348  403.350   12.288 0.000000 0.000000 
1 1 1    2    5    1 o  238.205   2.9579  567.635   14.091  564.893   19.830  570.431   20.027  237.624   4.1726  238.786   4.1935 -1.161346 5.915740 
1 1 1    2    5    2 o  402.125   4.9729  1618.55   39.987  1637.33   57.198  1600.60   55.925  404.404   7.0719  399.846   6.9933 4.557129 9.945718 
1 1 1    2    5    3 o  684.552   8.4702  4699.29  115.929  4630.28  161.537  4772.58  166.472  679.388   11.888  689.716   12.068 -10.32764 16.94034 
1 1 1    2    5    4 o  470.596   5.4555  2205.52   50.457  2280.98   79.674  2154.99   65.198  477.227   8.3476  463.964   7.0262 13.26312 10.91103 
1 1 1    2    5    5 o  122.207   1.4720  149.754   3.5669  146.245   5.3767  152.512   4.7668  120.925   2.2231  123.490   1.9300 -2.565353 2.944051 
1 1 1    2    5    6 o  340.955   4.3262  1166.89   26.738  1156.93   49.643  1170.96   31.735  339.839   7.3039  342.072   4.6387 -2.232788 8.652411 
1 1 1    2    5    7 o  299.175   4.1445  900.913   24.513  866.175   37.218  927.528   32.577  294.014   6.3293  304.336   5.3522 -10.32138 8.288933 
1 1 1    2    5    8 o  139.439   1.6036  195.524   4.3533  189.905   6.9580  199.139   5.5804  137.779   2.5250  141.100   1.9775 -3.320450 3.207207 
1 1 1    2    5    9 o  265.523   3.0979  707.813   16.354  686.792   24.290  725.243   22.118  261.888   4.6376  269.159   4.1087 -7.270874 6.195865 
1 1 1    2    5   10 o   90.421   1.2117   81.799   2.1620   81.631   3.3399   81.921   2.8365   90.339   1.8485   90.502   1.5671 -0.1631470 2.423418 
1 1 1    2    5   11 o  162.410   1.8514  266.088   5.8941  252.076   9.1721  275.944   7.6926  158.731   2.8892  166.090   2.3158 -7.359161 3.702764 
1 1 1    2    5   12 o  209.807   2.9574  442.067   12.204  431.722   18.956  449.391   15.949  207.689   4.5635  211.926   3.7628 -4.237106 5.914763 
1 1 1    2    5   13 o  530.336   8.7999  2789.24   63.871  2882.69  174.701  2774.81   68.622  534.313   16.348  526.358   6.5186 7.955261 17.59984 
1 1 1    2    5   14 o  356.918   5.8981  1274.27   29.319  1280.84   78.078  1273.19   31.634  357.140   10.931  356.695   4.4343 0.4447021 11.79624 
1 1 1    2    5   15 o  273.918   3.5127  757.778   17.588  733.922   32.001  768.104   21.053  270.755   5.9096  277.081   3.7991 -6.326477 7.025424 
1 1 1    2    5   16 o  370.007   4.6267  1361.52   29.321  1390.06   59.913  1352.54   33.623  372.388   8.0444  367.626   4.5730 4.761719 9.253332 
1 1 1    2    5   17 o  329.409   4.1279  1090.87   23.645  1077.51   46.853  1095.43   27.389  327.949   7.1433  330.869   4.1389 -2.919800 8.255701 
1 1 1    2    5   18 o  463.617   5.1715  2153.00   46.340  2159.72   76.078  2149.03   58.429  464.055   8.1971  463.179   6.3074 0.8762817 10.34293 
1 1 1    2    5   19 o  290.035   3.8604  850.947   21.438  812.846   35.516  872.788   26.890  284.806   6.2350  295.265   4.5535 -10.45877 7.720766 
1 1 1    2    5   20 o  163.120   1.9884  266.134   6.2619  266.556   10.306  265.887   7.8841  163.211   3.1573  163.028   2.4180 0.1822662 3.976850 
1 1 1    2    5   21 o  145.135   2.1259  204.749   5.3702  223.097   10.882  198.842   6.1744  149.286   3.6447  140.985   2.1897 8.301315 4.251887 
1 1 1    2    5   22 o  156.809   2.0020  245.594   6.1910  249.103   9.6228  243.115   8.0868  157.751   3.0500  155.866   2.5942 1.885986 4.004026 
1 1 1    2    5   23 o  298.279   3.5191  891.895   20.753  896.862   31.889  888.245   27.334  298.928   5.3339  297.630   4.5920 1.298615 7.038252 
1 1 1    2    5   24 o   79.324   1.6121   63.107   2.5270   62.074   3.8686   63.876   3.3374   78.751   2.4562   79.897   2.0886 -1.145424 3.224193 
1 1 1    2    5   25 o  240.065   3.1793  571.993   13.558  592.356   26.290  564.614   15.825  242.750   5.4150  237.381   3.3333 5.368805 6.358693 
1 1 1    2    5   26 o  124.519   1.8999  160.498   4.4494  138.888   7.4334  172.563   5.5542  117.734   3.1569  131.305   2.1150 -13.57100 3.799882 
1 1 1    2    5   27 o  122.796   1.6166  150.819   3.9673  154.762   5.7458  147.227   5.4846  124.327   2.3108  121.266   2.2614 3.061089 3.233206 
1 1 1    2    5   28 o  129.048   2.1374  167.438   5.4306  169.893   7.1107  164.001   8.4123  130.215   2.7304  127.881   3.2891 2.334206 4.274716 
1 1 1    2    5   29 o   90.610   1.5361   82.174   2.7829   83.602   3.9985   80.833   3.8756   91.372   2.1880   89.849   2.1567 1.523926 3.072259 
1 1 1    2    5   30 f   45.401   2.3776   20.716   2.1355   20.517   3.2607   20.866   2.8259   45.196   3.6072   45.605   3.0982 -0.4090042 4.755104 
1 1 1    2    5   31 o   76.192   1.6476   58.110   2.5093   60.091   3.6196   56.276   3.4819   77.441   2.3370   74.943   2.3230 2.497643 3.295150 
1 1 1    2    5   32 o  123.900   1.8322  153.134   4.4687  158.673   7.0220  149.364   5.7933  125.742   2.7922  122.058   2.3732 3.683907 3.664492 
1 1 1    2    5   33 o  103.309   1.6107  106.742   3.3219  111.777   4.8825  102.403   4.5327  105.567   2.3125  101.052   2.2428 4.514641 3.221452 
1 1 1    2    5   34 o   92.272   2.0432   85.402   3.7052   84.289   4.7988   87.044   5.8306   91.580   2.6200   92.964   3.1359 -1.384079 4.086382 
1 1 1    2    5   35 o   94.107   1.5729   88.956   2.9596   91.085   4.2475   86.947   4.1261   95.200   2.2308   93.014   2.2180 2.185265 3.145817 
1 1 1    2    5   36 o   44.037   2.0845   19.584   1.8335   18.327   2.5301   20.974   2.6609   42.548   2.9732   45.526   2.9224 -2.977898 4.168986 
1 1 1    2    5   37 o   25.022   4.2964   6.9278   2.1305   6.6531   3.0497   7.1897   2.9776   24.495   6.2133   25.549   5.9355 -1.054193 8.592724 
1 1 1    2    5   38 o   40.078   2.8876   16.804   2.2804   13.547   3.2126   20.111   3.2376   35.990   4.4632   44.167   3.6652 -8.176788 5.775280 
1 1 1    2    5   39 o   32.061   5.7014   12.620   3.6760   10.903   5.3958   14.107   5.0217   29.598   8.6037   34.525   7.4833 -4.926685 11.40281 
1 1 1    2    5   40 o   49.695   4.5272   27.949   4.4942   26.205   6.2635   29.799   6.4522   47.985   6.5265   51.405   6.2758 -3.420223 9.054345 
1 1 1    2    6    0 o  268.098   5.7986  721.303   31.027  723.231   43.989  719.394   43.771  268.454   8.2099  267.741   8.1910 0.000000 0.000000 
1 1 1    2    6    1 o  321.432   4.4586  1031.13   27.963  1047.49   44.935  1020.78   35.723  323.478   6.9456  319.387   5.5924 4.091217 8.917172 
1 1 1    2    6    2 o  207.075   2.5829  428.262   10.685  415.995   14.686  442.056   15.573  203.930   3.6007  210.219   3.7041 -6.289139 5.165803 
1 1 1    2    6    3 o  330.704   4.5774  1095.45   29.704  1098.62   38.485  1090.78   46.718  331.327   5.8077  330.080   7.0767 1.246429 9.154774 
1 1 1    2    6    4 o  385.922   4.4601  1495.13   34.271  1440.16   50.374  1542.51   46.761  379.278   6.6408  392.568   5.9558 -13.28989 8.920281 
1 1 1    2    6    5 o  355.176   3.9368  1262.45   27.062  1264.16   44.264  1261.44   34.198  355.322   6.2287  355.031   4.8161 0.2911377 7.873524 
1 1 1    2    6    6 o  207.039   2.6658  425.778   9.8512  435.950   18.914  421.992   11.540  208.692   4.5314  205.386   2.8094 3.306534 5.331669 
1 1 1    2    6    7 o  279.104   3.5648  777.437   17.866  786.410   33.862  773.976   21.031  280.123   6.0440  278.085   3.7815 2.038300 7.129515 
1 1 1    2    6    8 o  348.276   4.4933  1184.42   27.212  1280.23   55.100  1153.51   31.295  357.143   7.7140  339.409   4.6103 17.73383 8.986640 
1 1 1    2    6    9 o  221.879   3.7443  494.550   12.381  491.298   30.272  495.203   13.567  221.298   6.8397  222.461   3.0494 -1.162918 7.488665 
1 1 1    2    6   10 o  133.533   1.7583  178.527   4.0454  178.098   8.1486  178.667   4.6602  133.412   3.0539  133.653   1.7434 -0.2408142 3.516516 
1 1 1    2    6   11 o  277.771   3.7046  762.104   19.029  800.023   34.598  745.657   22.785  282.590   6.1217  272.952   4.1739 9.638153 7.409185 
1 1 1    2    6   12 o   95.813   1.4573   90.251   2.4387   95.029   4.8769   88.658   2.8160   97.471   2.5017   94.154   1.4954 3.316803 2.914585 
1 1 1    2    6   13 o  187.517   2.7081  342.779   9.6393  380.064   16.854  324.654   11.751  194.886   4.3240  180.147   3.2615 14.73965 5.416148 
1 1 1    2    6   14 o  410.457   5.0909   0.0000   0.0000  ?   ?   1686.21   41.792  ?   ?   410.457   5.0909      ?      ? 
1 1 1    2    6   15 o   95.620   1.5515   94.250   2.7258   84.161   4.8064   99.034   3.3095   91.729   2.6199   99.511   1.6629 -7.782257 3.103088 
1 1 1    2    6   16 o  445.682   5.5747  1962.02   42.118  2045.41   87.796  1937.08   48.002  451.481   9.7231  439.884   5.4562 11.59778 11.14937 
1 1 1    2    6   17 o  201.259   2.5833  409.437   9.1109  396.576   17.755  414.034   10.615  199.067   4.4596  203.452   2.6087 -4.384857 5.166595 
1 1 1    2    6   18 o  197.150   2.5548  391.518   8.7879  383.583   17.291  394.282   10.204  195.764   4.4163  198.535   2.5698 -2.770615 5.109570 
1 1 1    2    6   19 o  230.354   3.2979  529.627   14.812  538.692   23.856  523.941   18.895  231.921   5.1432  228.786   4.1294 3.135742 6.595745 
1 1 1    2    6   20 o  184.122   2.1748  338.669   7.7310  341.422   12.743  337.066   9.7254  184.697   3.4496  183.547   2.6493 1.149811 4.349520 
1 1 1    2    6   21 o  120.557   2.2267   0.0000   0.0000  ?   ?   145.398   5.3688  ?   ?   120.557   2.2267      ?      ? 
1 1 1    2    6   22 o   72.418   1.6504   52.431   2.3615   52.761   3.6384   52.190   3.1041   72.611   2.5054   72.224   2.1489 0.3871689 3.300740 
1 1 1    2    6   23 o  110.196   1.5828  121.169   3.3697  122.848   5.5533  120.190   4.2393  110.789   2.5062  109.603   1.9339 1.185799 3.165634 
1 1 1    2    6   24 o   61.795   1.6728   37.815   2.0030   39.825   3.3048   36.648   2.5183   63.073   2.6198   60.517   2.0807 2.556126 3.345534 
1 1 1    2    6   25 o  203.083   2.3710  413.646   9.3346  411.713   15.180  414.821   11.837  202.650   3.7455  203.516   2.9081 -0.8657990 4.741912 
1 1 1    2    6   26 f  132.183   1.7389  173.879   4.4109  178.685   7.4079  171.238   5.4902  133.567   2.7731  130.799   2.0987 2.768707 3.477757 
1 1 1    2    6   27 o  138.090   1.7928  191.963   4.8047  186.869   7.7465  195.148   6.1253  136.566   2.8362  139.614   2.1937 -3.047241 3.585529 
1 1 1    2    6   28 o  150.995   2.2422  226.784   6.3197  233.734   11.242  223.574   7.6413  152.600   3.6836  149.390   2.5575 3.210144 4.484362 
1 1 1    2    6   29 o   54.116   1.8947   29.318   2.0491   29.995   2.9695   28.703   2.8311   54.710   2.7139   53.522   2.6448 1.187672 3.789436 
1 1 1    2    6   30 o   83.162   1.7066   69.032   2.8055   71.024   4.3362   67.598   3.6794   84.178   2.5756   82.146   2.2395 2.032455 3.413117 
1 1 1    2    6   31 o  105.109   1.7190  110.924   3.5853  112.338   4.7966  109.134   5.3971  105.885   2.2650  104.333   2.5865 1.552147 3.438011 
1 1 1    2    6   32 o   63.730   1.8363   40.743   2.3405   40.692   3.3228   40.793   3.2972   63.690   2.6086   63.770   2.5852 -0.8037949E-01 3.672610 
1 1 1    2    6   33 f  110.594   1.6315  122.708   3.6086  121.492   5.1103  123.917   5.0964  110.045   2.3219  111.142   2.2927 -1.097359 3.263101 
1 1 1    2    6   34 o  134.951   2.0397  183.246   5.5051  183.132   7.8152  183.359   7.7560  134.906   2.8965  134.996   2.8727 -0.9066772E-01 4.079485 
1 1 1    2    6   35 o   43.475   2.2482   19.103   1.9544   18.814   2.7763   19.387   2.7518   43.143   3.2175   43.806   3.1409 -0.6625099 4.496401 
1 1 1    2    6   36 o   62.188   1.8786   39.296   2.3035   37.678   3.5270   40.500   3.0419   61.006   2.8907   63.370   2.4001 -2.363819 3.757186 
1 1 1    2    6   37 o   43.125   2.6950   19.097   2.3237   19.740   3.3308   18.487   3.2432   43.835   3.7992   42.414   3.8233 1.421104 5.389955 
1 1 1    2    6   38 o   56.376   2.2540   32.610   2.5360   31.309   3.6582   33.813   3.5188   55.239   3.3112   57.513   3.0591 -2.273918 4.508076 
1 1 1    2    6   39 o   50.469   3.6197   26.920   3.4933   28.916   5.9419   25.866   4.3185   51.396   5.7805   49.543   4.3583 1.852932 7.239439 
1 1 1    2    6   40 o   68.413   3.8768   51.301   5.2886   56.835   7.6544   46.246   7.3154   72.130   5.3059   64.695   5.6538 7.435158 7.753584 
1 1 1    2    6   41 o   21.239   8.6200   0.0000   0.0000  ?   ?    5.0856   5.7334  ?   ?    21.239   8.6200      ?      ? 
1 1 1    2    7    0 o  173.431   3.3072  298.994   10.632  308.284   19.101  294.823   12.798  175.294   5.4599  171.568   3.7338 0.000000 0.000000 
1 1 1    2    7    1 o  205.421   2.7306  421.033   10.517  425.292   18.465  418.987   12.796  206.175   4.4780  204.667   3.1260 1.507782 5.461152 
1 1 1    2    7    2 o  514.313   7.1214  2649.71   71.654  2664.75  113.989  2639.88   92.133  515.377   11.059  513.249   8.9754 2.128235 14.24275 
1 1 1    2    7    3 o  565.263   7.4563  3181.67   78.622  3273.32  139.970  3139.42   95.030  570.831   12.260  559.695   8.4894 11.13611 14.91254 
1 1 1    2    7    4 o  391.453   5.0274  1497.20   34.309  1613.30   69.157  1459.30   39.515  401.093   8.6211  381.813   5.1747 19.27969 10.05487 
1 1 1    2    7    5 o  245.459   4.0753  599.856   13.805  608.576   37.261  598.469   14.863  246.339   7.5631  244.579   3.0385 1.759140 8.150596 
1 1 1    2    7    6 o  209.077   2.6104   0.0000   0.0000  ?   ?   437.310   10.916  ?   ?   209.077   2.6104      ?      ? 
1 1 1    2    7    7 o  331.158   4.2203  1097.12   25.168  1103.58   47.406  1094.58   29.699  331.678   7.1464  330.638   4.4912 1.040100 8.440500 
1 1 1    2    7    8 o  324.476   4.1608  1042.24   23.949  1083.55   46.595  1027.42   27.918  328.622   7.0895  320.330   4.3577 8.291840 8.321686 
1 1 1    2    7    9 o  352.386   4.5069  1236.03   28.370  1265.89   54.382  1224.87   33.253  355.066   7.6580  349.706   4.7544 5.360809 9.013817 
1 1 1    2    7   10 o  157.001   2.0728  246.957   5.8685  245.802   11.003  247.417   6.9376  156.728   3.5101  157.274   2.2056 -0.5459595 4.145569 
1 1 1    2    7   11 o  368.083   4.8603  1353.14   33.542  1370.02   58.919  1345.04   40.798  369.653   7.9694  366.513   5.5657 3.139282 9.720576 
1 1 1    2    7   12 o  589.738   7.3566  3453.55   73.894  3564.64  152.565  3419.50   84.462  595.267   12.815  584.209   7.2288 11.05774 14.71313 
1 1 1    2    7   13 o  393.216   4.8674  1569.12   33.733  1505.60   64.982  1592.55   39.467  387.538   8.3840  398.894   4.9470 -11.35571 9.734705 
1 1 1    2    7   14 o  419.752   5.7040   0.0000   0.0000  ?   ?   1763.79   47.886  ?   ?   419.752   5.7040      ?      ? 
1 1 1    2    7   15 o  201.749   2.6335  410.752   9.7189  398.489   17.669  416.072   11.638  199.550   4.4273  203.948   2.8531 -4.398010 5.266979 
1 1 1    2    7   16 o  332.216   4.5446   0.0000   0.0000  ?   ?   1104.49   30.196  ?   ?   332.216   4.5446      ?      ? 
1 1 1    2    7   17 o  240.137   3.1515  568.232   13.350  595.994   26.263  558.560   15.502  243.986   5.3821  236.287   3.2803 7.699448 6.302954 
1 1 1    2    7   18 o  359.580   4.6315  1279.38   29.547  1331.29   57.484  1260.73   34.446  364.301   7.8896  354.859   4.8535 9.441498 9.262964 
1 1 1    2    7   19 o  188.226   2.4547  359.595   8.1496  343.825   15.669  365.443   9.5417  185.323   4.2275  191.129   2.4961 -5.806000 4.909467 
1 1 1    2    7   20 o  272.113   3.0749  742.828   16.239  736.078   26.307  746.983   20.641  271.064   4.8525  273.161   3.7781 -2.096924 6.149838 
1 1 1    2    7   21 o  135.315   2.3525   0.0000   0.0000  ?   ?   183.193   6.3666  ?   ?   135.315   2.3525      ?      ? 
1 1 1    2    7   22 o  144.326   1.8978  208.180   5.4084  210.305   8.3606  206.652   7.0923  144.949   2.8840  143.703   2.4677 1.245712 3.795633 
1 1 1    2    7   23 o  275.292   3.1235  758.432   16.592  765.820   27.393  754.152   20.852  276.249   4.9581  274.335   3.8004 1.914276 6.247060 
1 1 1    2    7   24 o  194.536   2.3827  379.795   9.1906  374.103   13.885  384.233   12.261  193.211   3.5933  195.860   3.1299 -2.648544 4.765354 
1 1 1    2    7   25 o  156.185   2.3037  236.376   6.5257  263.462   12.440  226.093   7.6651  162.096   3.8372  150.274   2.5504 11.82188 4.607450 
1 1 1    2    7   26 o   92.062   1.5361   84.993   2.7293   84.248   4.4837   85.432   3.4401   91.729   2.4440   92.396   1.8616 -0.6665268 3.072221 
1 1 1    2    7   27 f   49.821   1.9826   25.404   1.8904   22.917   3.0827   26.902   2.3932   47.809   3.2239   51.833   2.3086 -4.023590 3.965247 
1 1 1    2    7   28 o   41.896   2.8371   17.415   2.1944   18.194   3.9958   17.079   2.6257   42.523   4.6985   41.268   3.1813 1.254303 5.674167 
1 1 1    2    7   29 o  136.997   1.7357  187.960   4.7545  190.354   6.8157  185.691   6.6357  137.844   2.4722  136.149   2.4369 1.695297 3.471379 
1 1 1    2    7   30 o   72.917   1.6258   53.271   2.3708   52.958   3.3632   53.580   3.3425   72.703   2.3130   73.130   2.2853 -0.4270096 3.251519 
1 1 1    2    7   31 o   78.388   2.0671   62.285   3.1957   66.173   4.2651   57.308   4.8254   81.231   2.6253   75.544   3.1938 5.687538 4.134279 
1 1 1    2    7   32 o   99.580   1.6005   99.321   3.1858  101.988   4.5990   96.860   4.4173  100.862   2.2798   98.297   2.2469 2.564865 3.200978 
1 1 1    2    7   33 o   76.443   1.6332   58.422   2.4919   62.309   3.6684   55.092   3.3957   78.793   2.3279   74.093   2.2915 4.699463 3.266473 
1 1 1    2    7   34 o   72.667   1.7803   53.343   2.5499   51.347   3.9155   54.813   3.3601   71.447   2.7401   73.887   2.2738 -2.439430 3.560679 
1 1 1    2    7   35 o   45.697   2.1553   21.033   1.9669   22.572   2.8664   19.664   2.7039   47.274   3.0317   44.120   3.0643 3.154266 4.310572 
1 1 1    2    7   36 o   56.391   2.0132   32.011   2.2280   33.166   3.5335   31.249   2.8706   57.168   3.0905   55.614   2.5808 1.553352 4.026392 
1 1 1    2    7   37 o   39.505   2.9499   16.133   2.3216   16.158   3.4374   16.111   3.1482   39.476   4.3537   39.534   3.9816 -0.5772400E-01 5.899849 
1 1 1    2    7   38 o   17.868   4.7638   2.9114   2.3663   3.8422   3.0952   1.6020   3.6711   19.106   6.6244   16.630   6.8479 2.476152 9.527690 
1 1 1    2    7   39 o   29.562   5.3225   10.679   3.1087   9.8861   5.0837   11.153   3.9288   28.088   8.4029   31.035   6.5350 -2.946697 10.64497 
1 1 1    2    7   40 o   26.078   6.4452   8.9691   4.1512   9.3361   5.6842   8.5496   6.0768   26.593   8.9883   25.562   9.2397 1.031528 12.89037 
1 1 1    2    7   41 o   27.144   9.4084   0.0000   0.0000  ?   ?    10.884   6.2431  ?   ?    27.144   9.4084      ?      ? 
1 1 1    2    8    0 o  316.557   5.5822  1003.75   30.454  1007.79   61.235  1002.42   35.104  316.741   9.6863  316.374   5.5516 0.000000 0.000000 
1 1 1    2    8    1 o  326.505   5.5639  1066.28   28.916  1072.38   65.161  1064.79   32.267  326.852   9.9680  326.158   4.9466 0.6936035 11.12788 
1 1 1    2    8    2 o  162.798   2.9205  268.199   8.3029  259.110   16.255  271.408   9.6579  160.882   5.0519  164.715   2.9317 -3.832657 5.840913 
1 1 1    2    8    3 o  207.661   2.7670  429.953   10.757  436.100   18.962  427.036   13.062  208.724   4.5423  206.598   3.1613 2.126404 5.534094 
1 1 1    2    8    4 o  128.574   1.7958  162.896   4.2328  171.547   7.8231  159.315   5.0332  130.943   2.9872  126.206   1.9941 4.737045 3.591615 
1 1 1    2    8    5 o  215.207   3.6389  462.054   11.534  466.615   28.737  461.178   12.593  215.720   6.6608  214.694   2.9327 1.025818 7.277867 
1 1 1    2    8    6 o  156.779   2.0497  246.678   5.8146  244.160   10.825  247.699   6.8933  156.198   3.4653  157.361   2.1903 -1.163055 4.099478 
1 1 1    2    8    7 o  263.230   3.3674  693.596   15.982  694.776   30.015  693.128   18.880  263.300   5.6998  263.160   3.5873 0.1398315 6.734726 
1 1 1    2    8    8 o  150.647   1.9926  227.117   5.3900  226.965   10.187  227.177   6.3519  150.593   3.3824  150.700   2.1075 -0.1072540 3.985226 
1 1 1    2    8    9 o  353.233   4.5262  1235.95   28.372  1282.75   55.142  1219.09   33.088  357.538   7.7113  348.927   4.7413 8.610474 9.052317 
1 1 1    2    8   10 o  368.928   4.5914  1359.13   29.167  1372.42   58.971  1354.83   33.559  369.945   7.9703  367.911   4.5607 2.033783 9.182865 
1 1 1    2    8   11 o  230.807   3.2351  534.968   14.697  522.498   22.770  543.873   19.243  228.477   4.9831  233.137   4.1269 -4.660309 6.470133 
1 1 1    2    8   12 o  365.633   4.6956  1319.60   30.372  1380.63   59.444  1298.04   35.332  371.139   8.0082  360.126   4.9055 11.01297 9.391279 
1 1 1    2    8   13 o  253.408   3.1833  644.190   13.988  639.373   27.872  645.812   16.172  252.730   5.5142  254.085   3.1825 -1.355194 6.366678 
1 1 1    2    8   14 o  237.176   4.0859  550.291   13.865  581.782   36.206  544.879   15.009  240.968   7.5127  233.385   3.2154 7.583008 8.171855 
1 1 1    2    8   15 o  425.986   5.3589  1785.36   38.425  1880.09   81.115  1757.95   43.631  432.902   9.3687  419.070   5.2057 13.83185 10.71785 
1 1 1    2    8   16 o  302.589   3.7926  915.955   19.844  917.842   39.799  915.330   22.893  302.715   6.5736  302.464   3.7845 0.2517395 7.585183 
1 1 1    2    8   17 o  294.186   3.8111  857.142   19.915  887.088   38.627  846.300   23.242  297.562   6.4906  290.809   3.9961 6.752991 7.622140 
1 1 1    2    8   18 o  215.958   3.0026  443.860   11.452  516.091   23.008  420.071   13.204  227.017   5.0675  204.898   3.2222 22.11891 6.005189 
1 1 1    2    8   19 o  172.041   2.2833  301.127   6.9311  285.661   13.291  306.904   8.1231  168.927   3.9340  175.155   2.3188 -6.228256 4.566556 
1 1 1    2    8   20 o  153.479   1.8997  234.363   5.5821  240.259   9.4194  231.172   6.9301  154.947   3.0396  152.012   2.2795 2.934402 3.799337 
1 1 1    2    8   21 o  163.405   2.3295  271.729   7.3176  250.488   11.891  284.677   9.2839  158.152   3.7592  168.657   2.7523 -10.50537 4.659089 
1 1 1    2    8   22 o  213.843   2.4815  455.483   10.177  466.773   17.104  449.294   12.663  215.838   3.9622  211.847   2.9888 3.990524 4.963019 
1 1 1    2    8   23 f   97.050   1.5325   94.159   2.8682   94.604   4.7368   93.902   3.6041   97.222   2.4361   96.879   1.8601 0.3433685 3.065016 
1 1 1    2    8   24 o   45.819   2.0822   20.690   1.8836   23.079   2.9625   19.069   2.4404   48.000   3.0860   43.638   2.7962 4.362507 4.164370 
1 1 1    2    8   25 o   72.648   1.9197   52.451   2.7192   54.617   4.4029   51.116   3.4573   73.841   2.9814   71.455   2.4192 2.385201 3.839397 
1 1 1    2    8   26 o   81.164   1.5497   65.824   2.4214   66.389   4.0191   65.502   3.0339   81.426   2.4680   80.902   1.8750 0.5234680 3.099437 
1 1 1    2    8   27 o   55.707   2.1432   31.267   2.2434   30.628   3.8910   31.586   2.7457   55.255   3.5209   56.159   2.4446 -0.9037056 4.286348 
1 1 1    2    8   28 o   73.206   1.8769   52.665   2.4487   55.974   4.7537   51.470   2.8569   74.710   3.1814   71.703   1.9922 3.007111 3.753708 
1 1 1    2    8   29 o   60.274   1.9357   35.469   2.2964   31.344   2.9451   41.867   3.6680   55.925   2.6330   64.623   2.8380 -8.698341 3.871312 
1 1 1    2    8   30 o   64.444   1.7686   41.618   2.2794   42.318   3.2416   40.933   3.2057   64.981   2.4943   63.908   2.5080 1.072483 3.537199 
1 1 1    2    8   31 o   72.761   2.1354   53.304   3.0640   54.092   4.0281   52.223   4.7200   73.426   2.7430   72.096   3.2734 1.330208 4.270726 
1 1 1    2    8   32 o  138.511   1.7825  192.476   4.9375  192.605   7.0224  192.351   6.9435  138.554   2.5342  138.467   2.5073 0.8653259E-01 3.564914 
1 1 1    2    8   33 o   52.478   2.2859   27.738   2.3948   25.515   3.3450   30.075   3.4301   50.311   3.3243   54.645   3.1385 -4.334175 4.571828 
1 1 1    2    8   34 o   39.038   2.6991   15.700   2.0514   14.092   3.1961   16.826   2.6752   37.245   4.2906   40.831   3.2759 -3.585442 5.398280 
1 1 1    2    8   35 o   56.250   1.9663   31.975   2.2075   32.927   3.0556   30.936   3.1927   57.146   2.6735   55.354   2.8839 1.791859 3.932502 
1 1 1    2    8   36 o   64.788   2.1920   41.740   2.7506   46.112   4.5835   39.279   3.4386   67.282   3.4062   62.293   2.7600 4.988613 4.384029 
1 1 1    2    8   37 o   47.696   2.8537   24.161   2.6371   28.465   3.5607   18.932   3.9246   52.763   3.3742   42.628   4.6032 10.13491 5.707432 
1 1 1    2    8   38 o   15.789   4.7436   0.5401   2.6552   2.1228   3.8970  -0.8314   3.6276   17.526   7.1093   14.053   6.2823 3.472692 9.487276 
1 1 1    2    8   39 o   41.765   4.3320   18.631   3.3938   22.119   6.1139   17.077   4.0801   43.813   6.9773   39.718   5.1363 4.094921 8.663951 
1 1 1    2    8   40 o   41.646   5.7009   21.740   4.5632   19.906   6.1906   23.922   6.7527   39.666   8.0837   43.626   8.0409 -3.959988 11.40186 
1 1 1    2    9    0 o   62.118   1.7878   38.820   1.9619   38.707   3.7747   38.862   2.2965   61.981   3.0610   62.255   1.8480 0.000000 0.000000 
1 1 1    2    9    1 o   84.546   1.3956   71.833   2.2509   70.366   3.7857   72.635   2.7994   83.872   2.2568   85.219   1.6425 -1.347527 2.791251 
1 1 1    2    9    2 o  312.591   4.3610  971.857   26.430  1009.56   43.414  949.654   33.315  317.289   6.8414  307.893   5.4102 9.395294 8.722071 
1 1 1    2    9    3 o  243.393   3.4016  592.354   16.168  597.364   25.873  589.144   20.710  244.200   5.2975  242.587   4.2686 1.612579 6.803246 
1 1 1    2    9    4 o  146.291   1.7450  214.765   5.0785  206.813   7.5011  221.495   6.9005  143.780   2.6085  148.802   2.3187 -5.022598 3.490090 
1 1 1    2    9    5 o  140.309   2.3580  197.950   5.0444  195.547   11.971  198.469   5.5623  139.756   4.2827  140.862   1.9744 -1.105225 4.715917 
1 1 1    2    9    6 o  100.408   1.2939  101.098   2.5752   98.844   3.8880  102.859   3.4373   99.407   1.9556  101.410   1.6948 -2.002563 2.587774 
1 1 1    2    9    7 o  222.773   2.6114  496.238   11.499  500.103   17.696  493.413   15.129  223.508   3.9587  222.039   3.4068 1.468506 5.222857 
1 1 1    2    9    8 o  219.363   2.7512  477.820   11.996  514.802   18.225  449.550   15.935  226.786   4.0181  211.939   3.7593 14.84723 5.502469 
1 1 1    2    9    9 o  225.957   2.8365  509.180   12.784  533.890   18.936  488.484   17.330  230.973   4.0991  220.940   3.9219 10.03297 5.673070 
1 1 1    2    9   10 o  470.545   5.9913  2213.43   50.676  2235.51   95.828  2204.86   59.708  471.890   10.154  469.199   6.3628 2.690857 11.98253 
1 1 1    2    9   11 o  297.648   3.9817  868.232   21.703  933.366   40.372  841.759   25.739  305.269   6.6126  290.027   4.4373 15.24136 7.963410 
1 1 1    2    9   12 o  486.421   6.0330  2374.82   50.877  2366.26  101.469  2377.70   58.803  485.530   10.449  487.311   6.0334 -1.780853 12.06605 
1 1 1    2    9   13 o  304.533   5.1334  886.797   20.491  986.050   60.084  873.734   21.798  313.542   9.5815  295.524   3.6881 18.01770 10.26677 
1 1 1    2    9   14 o  339.827   5.6796  1137.22   26.211  1185.56   72.579  1129.97   28.108  343.612   10.561  336.042   4.1822 7.569458 11.35910 
1 1 1    2    9   15 o  504.825   6.2675   0.0000   0.0000  ?   ?   2552.10   63.280  ?   ?   504.825   6.2675      ?      ? 
1 1 1    2    9   16 o  210.465   2.7256  434.566   9.6441  459.261   20.417  427.474   10.942  214.205   4.7657  206.725   2.6464 7.480194 5.451169 
1 1 1    2    9   17 o   98.958   1.7175   96.418   3.0034  101.238   5.8943   94.728   3.4906  100.596   2.9297   97.321   1.7933 3.275024 3.435013 
1 1 1    2    9   18 o  148.274   2.8616   0.0000   0.0000  ?   ?   219.960   8.4860  ?   ?   148.274   2.8616      ?      ? 
1 1 1    2    9   19 o  224.394   2.9021  502.245   11.166  507.883   22.727  500.450   12.821  225.150   5.0472  223.639   2.8664 1.510391 5.804297 
1 1 1    2    9   20 o  206.023   2.6620   0.0000   0.0000  ?   ?   424.708   10.969  ?   ?   206.023   2.6620      ?      ? 
1 1 1    2    9   21 o  219.722   2.5338  481.802   10.714  489.609   17.830  477.390   13.403  221.067   4.0328  218.376   3.0689 2.691422 5.067685 
1 1 1    2    9   22 o   78.152   1.5461   60.084   2.2773   64.176   4.0095   58.135   2.7669   80.075   2.5036   76.229   1.8149 3.846268 3.092185 
1 1 1    2    9   23 o  124.998   1.6637  154.465   3.9663  162.667   6.7908  150.218   4.8864  127.470   2.6637  122.526   1.9940 4.944832 3.327372 
1 1 1    2    9   24 o   88.238   1.5705   77.990   2.7262   77.587   4.2520   78.272   3.5524   88.037   2.4149   88.439   2.0084 -0.4019623 3.140910 
1 1 1    2    9   25 o   67.692   1.6706   45.260   2.2280   49.323   3.5226   42.551   2.8765   70.185   2.5095   65.199   2.2059 4.986778 3.341215 
1 1 1    2    9   26 o   87.325   1.5559   76.100   2.6052   77.195   4.3700   75.497   3.2449   87.797   2.4887   86.853   1.8680 0.9436340 3.111760 
1 1 1    2    9   27 o  158.877   2.3130  252.841   6.9145  254.003   12.037  252.269   8.4472  159.073   3.7836  158.681   2.6617 0.3922424 4.626041 
1 1 1    2    9   28 o   63.542   2.0520   40.183   2.3213   41.103   4.4728   39.844   2.7156   64.002   3.4943   63.081   2.1525 0.9211273 4.104030 
1 1 1    2    9   29 o   84.534   1.8292   71.547   3.0908   68.501   4.2979   74.810   4.4482   82.671   2.5994   86.397   2.5743 -3.725563 3.658365 
1 1 1    2    9   30 o   73.360   1.6689   53.889   2.4468   54.816   3.5413   53.042   3.3845   73.961   2.3940   72.759   2.3259 1.202408 3.337799 
1 1 1    2    9   31 o   71.266   1.9285   50.897   2.7468   48.569   3.8124   53.410   3.9611   69.573   2.7399   72.960   2.7146 -3.387466 3.856923 
1 1 1    2    9   32 o   61.152   1.8335   37.582   2.2311   32.855   3.1218   42.517   3.1897   57.204   2.7287   65.099   2.4498 -7.894920 3.667058 
1 1 1    2    9   33 o   80.994   1.8240   65.878   2.9537   68.075   4.2348   63.797   4.1218   82.309   2.5725   79.679   2.5865 2.630280 3.647997 
1 1 1    2    9   34 o   62.432   1.8720   39.484   2.3072   37.594   3.5109   40.920   3.0609   61.072   2.8743   63.793   2.3991 -2.720581 3.743978 
1 1 1    2    9   35 o   29.373   3.3031   8.8646   1.9399   8.6779   2.7062   9.0619   2.7822   29.057   4.6567   29.688   4.6857 -0.6309376 6.606109 
1 1 1    2    9   36 o   50.260   2.3349   25.678   2.3435   26.480   3.4281   24.975   3.2110   50.979   3.3623   49.541   3.2407 1.437599 4.669818 
1 1 1    2    9   37 o   21.731   4.8369   5.2743   2.4018   6.3901   3.1810   3.7947   3.6632   23.822   6.4982   19.639   7.1664 4.183758 9.673876 
1 1 1    2    9   38 o   22.242   5.1506   5.5578   2.6698   6.7726   3.8599   4.4436   3.6968   24.096   7.3449   20.387   7.2227 3.709690 10.30120 
1 1 1    2    9   39 o   18.554   5.3779   2.7525   3.1684   0.6644   5.5672   3.7529   3.8533   17.926   7.9170   19.181   7.2808 -1.255119 10.75589 
1 1 1    2    9   40 o   18.636   5.7714   1.6278   4.1391   0.0001   5.8165   3.2977   5.8914   17.367   7.8508   19.906   8.4618 -2.539135 11.54280 
1 1 1    2   10    0 o  289.830   5.3707  854.218   29.973  887.677   38.111  799.967   48.529  297.542   6.4109  282.118   8.6185 0.000000 0.000000 
1 1 1    2   10    1 o  223.045   2.6038  498.706   11.526  504.542   15.422  491.323   17.347  224.537   3.4341  221.552   3.9150 2.985321 5.207673 
1 1 1    2   10    2 o  292.954   4.1047  849.848   23.197  898.088   38.725  822.851   28.970  299.285   6.4696  286.622   5.0536 12.66272 8.209483 
1 1 1    2   10    3 o  261.679   3.6614  683.026   18.652  698.608   30.207  673.424   23.712  264.030   5.7203  259.327   4.5718 4.702637 7.322816 
1 1 1    2   10    4 o  252.457   4.4668   0.0000   0.0000  ?   ?   638.218   22.553  ?   ?   252.457   4.4668      ?      ? 
1 1 1    2   10    5 o  230.599   3.0285  540.097   13.494  501.224   21.702  564.602   17.231  223.694   4.8508  237.503   3.6274 -13.80864 6.057074 
1 1 1    2   10    6 o  221.663   2.7705  491.786   12.281  487.198   17.247  496.506   17.493  220.615   3.9089  222.711   3.9272 -2.096512 5.540957 
1 1 1    2   10    7 o  328.048   3.8136  1080.49   24.872  1052.03   36.991  1103.98   33.601  324.065   5.7073  332.032   5.0599 -7.966919 7.627297 
1 1 1    2   10    8 o  426.045   4.7240  1820.72   39.044  1810.31   63.370  1827.08   49.572  424.961   7.4560  427.129   5.8029 -2.168182 9.448017 
1 1 1    2   10    9 o  172.321   2.0569  297.422   7.0243  294.166   10.649  299.930   9.3461  171.481   3.1049  173.161   2.6987 -1.679626 4.113809 
1 1 1    2   10   10 o  235.291   2.9549  553.753   13.901  545.083   19.387  562.929   19.944  233.397   4.1532  237.185   4.2043 -3.788208 5.909704 
1 1 1    2   10   11 o  161.435   2.3512  262.521   7.4963  248.162   11.366  273.575   9.9727  157.496   3.6084  165.375   3.0152 -7.879028 4.702316 
1 1 1    2   10   12 o  100.953   1.5560  103.661   2.6657   98.663   5.4251  105.252   3.0607   99.317   2.7312  102.589   1.4917 -3.271240 3.112030 
1 1 1    2   10   13 o  426.636   7.0267  1824.65   41.885  1829.50  111.011  1823.84   45.228  426.423   13.016  426.848   5.2980 -0.4247437 14.05336 
1 1 1    2   10   14 f  173.913   2.2566  306.113   6.8690  295.235   13.396  309.994   8.0008  171.777   3.8994  176.050   2.2723 -4.273254 4.513133 
1 1 1    2   10   15 o  232.846   2.9914  534.089   11.738  558.279   24.700  527.032   13.341  236.156   5.2297  229.535   2.9060 6.621277 5.982821 
1 1 1    2   10   16 o  197.032   2.6325  385.076   9.2307  395.871   17.824  381.119   10.791  198.875   4.4811  195.189   2.7641 3.685898 5.265049 
1 1 1    2   10   17 o   93.187   1.7383   85.971   2.8306   88.707   5.6289   85.046   3.2748   94.161   2.9890   92.212   1.7757 1.948906 3.476651 
1 1 1    2   10   18 o  196.357   2.6362  382.597   9.2020  393.176   17.796  378.736   10.751  198.152   4.4905  194.562   2.7628 3.590851 5.272379 
1 1 1    2   10   19 o  311.625   3.9173   0.0000   0.0000  ?   ?   972.271   24.414  ?   ?   311.625   3.9173      ?      ? 
1 1 1    2   10   20 o  129.384   2.4412  179.208   5.1143  147.908   10.685  188.510   5.8248  121.500   4.3973  137.268   2.1217 -15.76810 4.882401 
1 1 1    2   10   21 o  120.163   1.6319  144.824   3.7730  143.237   6.2401  145.738   4.7371  119.633   2.6080  120.694   1.9624 -1.061661 3.263867 
1 1 1    2   10   22 o  126.785   1.9557  158.923   4.3535  165.102   8.6071  156.799   5.0467  128.387   3.3520  125.183   2.0157 3.204849 3.911409 
1 1 1    2   10   23 o  194.168   2.5472  377.422   9.8831  387.249   14.343  368.538   13.638  196.566   3.6483  191.770   3.5558 4.796967 5.094443 
1 1 1    2   10   24 o  126.592   2.0142  157.733   4.6837  167.454   8.6412  153.689   5.5734  129.271   3.3423  123.914   2.2489 5.356956 4.028465 
1 1 1    2   10   25 o  110.645   1.8511  115.938   3.4969  135.545   7.4054  110.311   3.9670  116.300   3.1838  104.990   1.8892 11.30999 3.702101 
1 1 1    2   10   26 o  119.930   1.6667  142.877   3.8276  148.001   6.4718  140.120   4.7467  121.548   2.6623  118.313   2.0060 3.234932 3.333422 
1 1 1    2   10   27 o  106.155   1.6124  111.890   3.2429  115.835   5.6089  109.910   3.9746  107.524   2.6082  104.785   1.8966 2.739433 3.224859 
1 1 1    2   10   28 o   53.842   1.9806   30.110   2.0377   24.905   3.2379   33.523   2.6220   49.829   3.2490   57.856   2.2659 -8.027714 3.961147 
1 1 1    2   10   29 o  140.187   1.9246  194.944   5.2784  206.874   8.4976  187.449   6.7354  143.608   2.9586  136.765   2.4624 6.843170 3.849247 
1 1 1    2   10   30 o  122.762   1.8173  150.185   4.3860  155.942   6.9242  146.327   5.6682  124.688   2.7766  120.836   2.3454 3.852776 3.634627 
1 1 1    2   10   31 f  126.894   1.8438  160.249   4.5925  168.056   7.3017  155.140   5.9072  129.396   2.8215  124.392   2.3744 5.004539 3.687634 
1 1 1    2   10   32 o   62.955   1.7683   39.675   2.2235   42.324   3.2406   37.318   3.0564   64.936   2.4952   60.974   2.5063 3.961864 3.536625 
1 1 1    2   10   33 o   74.078   1.6813   55.089   2.4903   55.785   3.5695   54.428   3.4759   74.531   2.3946   73.624   2.3606 0.9074402 3.362513 
1 1 1    2   10   34 o   35.158   2.6552   12.569   1.8625   11.974   2.6859   13.119   2.5848   34.334   3.9114   35.982   3.5918 -1.648567 5.310412 
1 1 1    2   10   35 o   31.092   3.1041   9.9216   1.9271   9.7101   2.6394   10.163   2.8202   30.757   4.2907   31.428   4.4868 -0.6712456 6.208183 
1 1 1    2   10   36 o   27.873   4.0135   8.5132   2.1892   6.7076   3.1728   10.154   3.0246   24.543   6.3987   31.203   4.8466 -6.660316 8.026996 
1 1 1    2   10   37 o   21.529   4.6241   5.1875   2.1538   5.1819   3.2660   5.1918   2.8651   21.530   6.7955   21.528   6.2731 0.1321793E-02 9.248243 
1 1 1    2   10   38 o   18.729   5.0103   3.2035   2.6298   4.6814   3.7773   1.8134   3.6634   20.706   7.3045   16.753   6.8599 3.952339 10.02064 
1 1 1    2   10   39 o   36.171   4.1512   14.700   2.9330   13.952   4.1959   15.414   4.1015   34.856   6.2451   37.486   5.4707 -2.629978 8.302398 
1 1 1    2   10   40 o   20.053   8.4511   3.5497   5.7929   3.5497   5.7929  ?   ?    20.053   8.4511  ?   ?       ?      ? 
1 1 1    2   11    0 o  198.129   3.7306  393.848   13.937  394.012   17.103  393.525   24.044  198.292   4.3172  197.966   6.0853 0.000000 0.000000 
1 1 1    2   11    1 o  104.583   1.4002  109.394   2.9287  107.968   4.1164  110.855   4.1676  103.893   1.9811  105.273   1.9794 -1.380234 2.800500 
1 1 1    2   11    2 o  165.719   2.3593  275.128   7.6828  273.314   12.024  276.379   9.9876  165.245   3.6382  166.193   3.0048 -0.9488983 4.718596 
1 1 1    2   11    3 o   96.923   2.0561   93.318   3.3120   95.216   7.0661   92.783   3.7493   97.534   3.6223   96.311   1.9465 1.222824 4.112193 
1 1 1    2   11    4 o  387.479   8.3495   0.0000   0.0000  ?   ?   1508.17   64.705  ?   ?   387.479   8.3495      ?      ? 
1 1 1    2   11    5 o  195.154   2.7524  378.731   10.435  391.321   17.033  371.166   13.204  197.715   4.3074  192.593   3.4279 5.122025 5.504881 
1 1 1    2   11    6 o  317.994   3.7008  1010.76   23.239  1023.53   35.936  1001.59   30.467  319.685   5.6205  316.303   4.8161 3.381683 7.401681 
1 1 1    2   11    7 o  509.976   5.6531  2606.52   55.794  2611.76   91.278  2603.40   70.498  510.217   8.9450  509.735   6.9151 0.4821472 11.30626 
1 1 1    2   11    8 o  419.760   4.6712  1752.88   37.605  1806.67   63.285  1723.52   46.755  424.612   7.4521  414.909   5.6343 9.702728 9.342387 
1 1 1    2   11    9 o  126.059   1.7246  158.934   4.3476  158.223   6.1091  159.664   6.1887  125.773   2.4286  126.345   2.4491 -0.5712662 3.449104 
1 1 1    2   11   10 o  323.200   3.7567  1047.80   24.114  1026.24   36.108  1065.16   32.397  320.172   5.6388  326.227   4.9655 -6.054596 7.513474 
1 1 1    2   11   11 o  490.644   5.6842  2414.50   55.274  2396.33   83.836  2428.47   73.515  488.939   8.5733  492.349   7.4658 -3.409668 11.36833 
1 1 1    2   11   12 o  303.243   3.3841  922.041   19.917  913.112   32.259  927.542   25.318  302.025   5.3405  304.462   4.1578 -2.437714 6.768175 
1 1 1    2   11   13 o  197.165   2.6852  389.907   9.9733  386.084   17.264  391.822   12.218  196.421   4.3947  197.910   3.0868 -1.489761 5.370497 
1 1 1    2   11   14 o  227.793   2.8614  533.157   11.742  486.699   21.552  552.768   14.002  220.515   4.8867  235.072   2.9783 -14.55647 5.722811 
1 1 1    2   11   15 o  413.117   5.1193  1729.93   37.248  1669.26   71.932  1752.16   43.540  407.888   8.8176  418.346   5.2038 -10.45743 10.23867 
1 1 1    2   11   16 o  176.915   2.4001  313.606   7.6396  312.192   14.378  314.163   9.0180  176.614   4.0704  177.217   2.5443 -0.6025085 4.800166 
1 1 1    2   11   17 o  317.146   4.2126  1016.19   25.491  980.327   42.670  1036.09   31.787  312.651   6.8238  321.641   4.9415 -8.989807 8.425127 
1 1 1    2   11   18 o  163.286   2.2454  257.969   6.0263  282.502   13.278  251.605   6.7629  167.979   3.9523  158.593   2.1322 9.385757 4.490776 
1 1 1    2   11   19 o  144.372   2.1101  198.831   5.1748  227.257   10.989  190.731   5.8660  150.665   3.6467  138.079   2.1241 12.58636 4.220280 
1 1 1    2   11   20 o  138.371   2.1333   0.0000   0.0000  ?   ?   191.564   5.9039  ?   ?   138.371   2.1333      ?      ? 
1 1 1    2   11   21 o  227.296   2.9165  522.569   11.597  508.015   22.674  527.725   13.495  225.004   5.0385  229.588   2.9390 -4.584030 5.833049 
1 1 1    2   11   22 o  119.627   1.9011  141.877   3.9840  146.143   7.8876  140.416   4.6161  120.791   3.2650  118.463   1.9483 2.328468 3.802122 
1 1 1    2   11   23 o  154.826   1.9951  239.305   6.0778  244.159   9.5325  235.980   7.8893  156.126   3.0528  153.526   2.5694 2.599915 3.990160 
1 1 1    2   11   24 o  122.388   1.9659  150.831   4.5233  147.614   7.8363  152.439   5.5393  121.372   3.2282  123.405   2.2444 -2.032845 3.931731 
1 1 1    2   11   25 o   64.156   1.7017   41.010   2.0797   41.881   3.5449   40.552   2.5681   64.661   2.7412   63.652   2.0173 1.009300 3.403423 
1 1 1    2   11   26 o  130.953   2.1245   0.0000   0.0000  ?   ?   171.685   5.5641  ?   ?   130.953   2.1245      ?      ? 
1 1 1    2   11   27 f  154.148   1.9484  233.940   5.6817  250.878   9.9350  225.708   6.9261  158.172   3.1406  150.124   2.3068 8.048630 3.896717 
1 1 1    2   11   28 o  120.034   1.7258  144.066   3.9636  145.322   6.6706  143.381   4.9279  120.405   2.7701  119.662   2.0591 0.7427826 3.451540 
1 1 1    2   11   29 o   81.438   1.6918   66.880   2.6428   64.935   4.3797   67.994   3.3141   80.477   2.7211   82.399   2.0110 -1.922363 3.383564 
1 1 1    2   11   30 o   43.260   3.0626   18.901   2.5574   18.735   4.1972   18.999   3.2252   43.063   4.8733   43.458   3.7107 -0.3953896 6.125264 
1 1 1    2   11   31 o   29.942   3.7199   9.3527   2.1208   8.7234   3.3277   9.7832   2.7521   28.758   5.9838   31.125   4.4209 -2.367569 7.439749 
1 1 1    2   11   32 o   54.225   1.9928   28.670   2.1107   33.726   3.4651   25.688   2.6615   57.891   2.9928   50.560   2.6320 7.331123 3.985525 
1 1 1    2   11   33 o   89.055   1.5737   79.616   2.8016   79.931   4.0291   79.321   3.8982   89.220   2.2580   88.889   2.1927 0.3304367 3.147461 
1 1 1    2   11   34 o   74.150   1.6206   55.306   2.4027   53.792   3.3914   56.831   3.4046   73.127   2.3188   75.174   2.2645 -2.047287 3.241101 
1 1 1    2   11   35 o   35.423   2.8612   12.950   1.9695   12.503   3.1518   13.237   2.5226   34.807   4.5275   36.039   3.4997 -1.231857 5.722468 
1 1 1    2   11   36 o   32.597   3.4624   11.121   2.2570   11.150   3.1726   11.092   3.2116   32.650   4.8584   32.543   4.9344 0.1073723 6.924762 
1 1 1    2   11   37 f   52.586   2.9388   28.482   3.0601   23.440   4.1165   34.709   4.5749   47.343   4.3475   57.829   3.9556 -10.48570 5.877671 
1 1 1    2   11   38 o   21.847   5.7206   5.3206   3.2803   6.0102   3.9802   3.8604   5.7916   22.656   7.5214   21.038   8.6216 1.618019 11.44127 
1 1 1    2   11   39 o   35.391   4.3610   14.240   3.0202   15.310   4.3467   13.241   4.1994   37.047   5.8665   33.735   6.4543 3.311798 8.722030 
1 1 1    2   11   40 o   19.189   5.8166   2.2174   4.1790  -1.5245   5.9406   5.8830   5.8798   16.393   7.5981   21.986   8.8090 -5.592527 11.63313 
1 1 1    2   12    0 o  162.597   2.5431  264.715   8.2580  270.060   11.882  259.721   11.485  164.184   3.6223  161.010   3.5706 0.000000 0.000000 
1 1 1    2   12    1 o  179.686   1.9733  322.815   7.0886  316.451   9.8521  329.644   10.207  177.852   2.7698  181.520   2.8115 -3.668335 3.946638 
1 1 1    2   12    2 o  180.684   3.2499   0.0000   0.0000  ?   ?   326.655   11.744  ?   ?   180.684   3.2499      ?      ? 
1 1 1    2   12    3 o  220.641   3.9162   0.0000   0.0000  ?   ?   487.203   17.281  ?   ?   220.641   3.9162      ?      ? 
1 1 1    2   12    4 o  157.374   2.2558  249.029   7.0174  239.046   10.657  256.672   9.3245  154.569   3.4472  160.179   2.9106 -5.609772 4.511673 
1 1 1    2   12    5 o  251.376   2.9384  631.052   14.577  640.234   22.602  624.514   19.073  252.924   4.4681  249.828   3.8173 3.096695 5.876715 
1 1 1    2   12    6 o  242.395   2.7091  589.732   12.778  579.786   20.517  596.035   16.332  240.704   4.2618  244.086   3.3456 -3.381989 5.418117 
1 1 1    2   12    7 o  428.732   4.7383  1851.62   39.717  1789.66   62.647  1893.27   51.358  422.622   7.4117  434.841   5.9054 -12.21921 9.476632 
1 1 1    2   12    8 o  534.056   6.1804  2867.20   65.633  2788.06   97.461  2932.88   88.783  527.209   9.2431  540.903   8.2069 -13.69434 12.36075 
1 1 1    2   12    9 o  233.698   4.1688  546.471   19.485  546.471   19.485  ?   ?   233.698   4.1688  ?   ?       ?      ? 
1 1 1    2   12   10 o  417.907   5.1950  1749.31   43.417  1766.02   61.895  1733.12   60.918  419.870   7.3708  415.945   7.3229 3.924652 10.39005 
1 1 1    2   12   11 o  302.265   3.3809  914.501   19.792  913.917   32.303  914.852   25.044  302.157   5.3454  302.373   4.1413 -0.2156982 6.761875 
1 1 1    2   12   12 o  196.941   2.7531   0.0000   0.0000  ?   ?   387.965   10.844  ?   ?   196.941   2.7531      ?      ? 
1 1 1    2   12   13 o  244.597   2.8885  599.762   14.014  589.677   21.133  607.679   18.722  242.748   4.3528  246.446   3.7984 -3.697891 5.777079 
1 1 1    2   12   14 o  253.406   3.5745  646.076   17.876  621.689   27.329  664.311   23.632  249.182   5.4838  257.630   4.5865 -8.448212 7.148962 
1 1 1    2   12   15 o  234.368   3.0643  549.969   12.930  549.386   24.327  550.198   15.265  234.234   5.1928  234.502   3.2548 -0.2674408 6.128510 
1 1 1    2   12   16 o  209.873   2.7760  444.476   10.590  432.179   19.475  449.639   12.619  207.755   4.6869  211.992   2.9762 -4.236633 5.552021 
1 1 1    2   12   17 o  153.530   2.2417  237.969   6.5024  229.444   11.112  242.409   8.0187  151.402   3.6697  155.658   2.5757 -4.256653 4.483386 
1 1 1    2   12   18 o  248.910   3.1801  614.787   13.488  631.609   27.810  609.612   15.424  251.012   5.5396  246.807   3.1247 4.204666 6.360153 
1 1 1    2   12   19 o   96.250   1.7159   92.646   2.9478   92.811   5.6290   92.584   3.4602   96.295   2.9228   96.204   1.7984 0.9095764E-01 3.431716 
1 1 1    2   12   20 o   61.526   1.9757   38.767   1.9091   36.481   4.3063   39.327   2.1298   60.352   3.5677   62.700   1.6984 -2.347542 3.951322 
1 1 1    2   12   21 o  136.473   1.9934  180.762   4.4731  196.562   9.8338  176.639   5.0228  140.075   3.5102  132.871   1.8901 7.204056 3.986708 
1 1 1    2   12   22 o  191.656   2.6048  363.778   8.8256  377.545   17.256  358.901   10.270  193.983   4.4479  189.330   2.7123 4.653122 5.209634 
1 1 1    2   12   23 o   85.178   1.5942   72.374   2.6574   73.803   4.2381   71.449   3.4112   85.860   2.4680   84.496   2.0186 1.364479 3.188377 
1 1 1    2   12   24 o  126.502   1.7785  158.006   4.3818  169.819   7.1629  150.941   5.5391  130.212   2.7505  122.793   2.2555 7.418930 3.557004 
1 1 1    2   12   25 o  123.341   1.6999  152.721   4.0444  150.925   6.6464  153.778   5.0967  122.740   2.7075  123.942   2.0561 -1.201912 3.399711 
1 1 1    2   12   26 o  151.536   2.3712  229.904   7.0094  232.316   11.254  228.376   8.9592  152.133   3.6989  150.938   2.9678 1.194901 4.742322 
1 1 1    2   12   27 o   86.859   1.8701   72.258   2.7984   82.222   5.8135   69.253   3.1926   90.544   3.2103   83.175   1.9192 7.369026 3.740286 
1 1 1    2   12   28 o   75.645   1.7028   57.277   2.4745   57.544   4.1230   57.127   3.0936   75.761   2.7211   75.528   2.0480 0.2332458 3.405670 
1 1 1    2   12   29 o   91.521   1.9064   82.142   3.0720   87.880   6.0876   80.181   3.5583   93.562   3.2532   89.479   1.9883 4.083344 3.812726 
1 1 1    2   12   30 o   59.425   2.4777   36.152   2.8456   32.803   4.5395   38.321   3.6523   57.068   3.9773   61.781   2.9558 -4.712547 4.955355 
1 1 1    2   12   31 o   65.852   1.9254   42.952   2.4979   46.841   3.9500   40.360   3.2245   68.286   2.8923   63.419   2.5422 4.866837 3.850751 
1 1 1    2   12   32 o   32.963   3.6250   10.950   2.3635   10.290   3.0852   11.888   3.6774   31.807   4.8498   34.119   5.3891 -2.312042 7.250072 
1 1 1    2   12   33 o   35.651   2.7037   12.867   1.9265   13.473   2.7836   12.311   2.6689   36.455   3.8178   34.846   3.8295 1.609211 5.407477 
1 1 1    2   12   34 o   50.243   2.0301   25.533   2.0353   23.519   2.8730   27.563   2.8839   48.232   2.9783   52.255   2.7594 -4.022900 4.060157 
1 1 1    2   12   35 o   13.602   4.2913  -1.3118   2.3328  -2.3853   2.9868   0.3674   3.7356   11.528   5.3602   15.676   6.7030 -4.147432 8.582696 
1 1 1    2   12   36 o   48.939   2.7995   24.562   2.7045   23.829   3.5290   25.607   4.2099   48.167   3.6633   49.712   4.2343 -1.545277 5.599009 
1 1 1    2   12   37 o   48.623   3.8256   23.772   3.4978   30.298   6.3633   20.946   4.1871   52.692   6.0382   44.553   4.6990 8.139240 7.651160 
1 1 1    2   12   38 o   28.302   5.1659   9.6537   2.9495   10.651   4.2770   8.7491   4.0730   29.747   7.2459   26.857   7.3651 2.890251 10.33189 
1 1 1    2   12   39 o   38.738   4.8421   16.845   3.4003   20.635   6.2328   15.239   4.0572   40.486   7.9818   36.991   5.4841 3.494980 9.684244 
1 1 1    2   13    0 o  162.113   2.5490  263.004   8.2485  257.329   11.387  269.269   11.965  160.276   3.5562  163.950   3.6529 0.000000 0.000000 
1 1 1    2   13    1 o  255.580   2.7630  653.554   14.122  658.473   20.122  648.778   19.826  256.527   3.9220  254.633   3.8930 1.894348 5.526054 
1 1 1    2   13    2 o  140.489   1.7221  197.143   4.7725  195.772   6.2429  199.072   7.4030  139.905   2.2311  141.074   2.6238 -1.169037 3.444167 
1 1 1    2   13    3 o  282.541   3.9298  801.415   21.858  786.645   33.894  811.932   28.601  280.276   6.0465  284.807   5.0211 -4.531128 7.859509 
1 1 1    2   13    4 o  312.402   3.8922  977.044   24.319  978.326   34.430  975.768   34.354  312.607   5.5069  312.198   5.5020 0.4085693 7.784455 
1 1 1    2   13    5 o  524.112   6.0766  2753.61   63.020  2749.56   83.249  2759.05   96.446  523.762   7.9473  524.461   9.1947 -0.6992798 12.15328 
1 1 1    2   13    6 o  333.824   4.4021  1114.00   27.645  1121.69   48.181  1110.22   33.753  334.604   7.1997  333.045   5.0674 1.558838 8.804241 
1 1 1    2   13    7 o  245.246   3.1113  612.047   14.191  573.727   24.813  630.673   17.299  239.413   5.1820  251.079   3.4450 -11.66684 6.222615 
1 1 1    2   13    8 o  314.705   3.5017  993.243   21.402  982.584   34.596  999.851   27.240  313.304   5.5211  316.107   4.3086 -2.803314 7.003325 
1 1 1    2   13    9 o  259.563   3.6444  671.398   18.426  661.698   23.445  687.068   29.799  257.147   4.5588  261.980   5.6872 -4.833405 7.288807 
1 1 1    2   13   10 o  100.751   1.5405   98.219   3.0377  117.778   4.9600   86.479   3.8427  108.515   2.2854   92.987   2.0663 15.52805 3.080972 
1 1 1    2   13   11 o  164.176   2.0259  266.294   6.4776  283.880   10.573  255.728   8.1956  168.457   3.1383  159.896   2.5628 8.561432 4.051789 
1 1 1    2   13   12 o  311.895   3.9601  993.207   23.047  919.010   39.899  1030.36   28.234  302.911   6.5860  320.879   4.3994 -17.96747 7.920231 
1 1 1    2   13   13 f  265.049   3.3350  702.770   17.673  689.339   24.600  717.094   25.405  262.435   4.6870  267.663   4.7457 -5.228058 6.670053 
1 1 1    2   13   14 o  187.501   2.2854  352.086   8.4862  349.252   12.912  354.241   11.259  186.829   3.4556  188.172   2.9918 -1.343109 4.570812 
1 1 1    2   13   15 o  156.146   2.5939   0.0000   0.0000  ?   ?   243.911   8.1006  ?   ?   156.146   2.5939      ?      ? 
1 1 1    2   13   16 o  311.058   4.0171  965.567   22.385  978.977   42.610  960.456   26.308  312.393   6.8199  309.723   4.2470 2.670349 8.034184 
1 1 1    2   13   17 o  325.573   4.2132  1049.94   24.313  1090.98   47.353  1035.25   28.333  329.637   7.1825  321.509   4.4062 8.128265 8.426364 
1 1 1    2   13   18 o  171.499   2.3861  285.571   7.0504  311.968   14.514  277.418   8.0660  176.486   4.1119  166.513   2.4220 9.972961 4.772211 
1 1 1    2   13   19 o   85.016   2.2905   68.893   2.9689   77.822   7.2771   67.110   3.2518   88.130   4.1286   81.902   1.9852 6.227852 4.581076 
1 1 1    2   13   20 o  228.881   2.9711  517.105   11.475  540.243   24.090  510.314   13.051  231.993   5.1919  225.769   2.8902 6.223999 5.942179 
1 1 1    2   13   21 o  202.928   2.6344   0.0000   0.0000  ?   ?   412.247   10.692  ?   ?   202.928   2.6344      ?      ? 
1 1 1    2   13   22 o  133.131   2.8095  177.382   6.3094  178.410   13.128  177.073   7.1947  133.280   4.9250  132.981   2.7052 0.2985077 5.619064 
1 1 1    2   13   23 o  109.378   1.8220  123.092   3.6164  111.807   6.5468  128.047   4.3383  105.638   3.0987  113.117   1.9176 -7.478226 3.644052 
1 1 1    2   13   24 o   63.130   1.7100   39.926   2.0637   39.840   3.4708   39.973   2.5667   63.065   2.7518   63.195   2.0308 -0.1297188 3.419997 
1 1 1    2   13   25 f  165.238   2.3622  269.511   6.8703  282.899   13.561  264.888   7.9687  167.847   4.0396  162.629   2.4499 5.217682 4.724462 
1 1 1    2   13   26 o  163.634   2.2553  268.543   7.3803  266.701   10.472  270.361   10.403  163.074   3.2109  164.195   3.1678 -1.121384 4.510510 
1 1 1    2   13   27 o  143.228   1.8605  204.313   5.0970  209.875   8.6217  201.326   6.3195  144.674   2.9797  141.782   2.2286 2.892715 3.720931 
1 1 1    2   13   28 o  146.149   1.9944  214.631   5.7591  211.342   8.8230  217.072   7.6020  145.138   3.0395  147.159   2.5829 -2.021194 3.988748 
1 1 1    2   13   29 o   67.203   2.1145   44.773   2.4734   46.465   4.9518   44.210   2.8552   67.979   3.6421   66.427   2.1491 1.551453 4.228911 
1 1 1    2   13   30 o   88.574   1.7696   78.412   3.0697   80.034   4.8853   77.354   3.9460   89.302   2.7353   87.845   2.2460 1.456833 3.539240 
1 1 1    2   13   31 o  103.227   1.7375  106.692   3.5346  108.556   5.5104  105.389   4.6074  103.959   2.6503  102.495   2.2476 1.463959 3.475027 
1 1 1    2   13   32 o   41.183   2.5556   17.145   2.0934   19.493   2.9975   14.910   2.9249   43.959   3.4094   38.406   3.8079 5.553387 5.111193 
1 1 1    2   13   33 o   54.134   2.2877   29.221   2.3889   28.157   2.9811   31.131   3.9933   52.845   2.8206   55.423   3.6026 -2.577728 4.575431 
1 1 1    2   13   34 o   65.326   1.7410   43.026   2.2737   43.816   3.2704   42.287   3.1634   65.902   2.4813   64.750   2.4428 1.151848 3.481936 
1 1 1    2   13   35 o   37.173   3.5552   15.237   2.4348   11.907   3.8109   17.534   3.1649   33.020   5.9914   41.327   3.8292 -8.306625 7.110479 
1 1 1    2   13   36 o   49.190   2.9371   24.850   2.7954   26.344   4.6254   23.991   3.5086   50.123   4.6141   48.257   3.6353 1.865192 5.874126 
1 1 1    2   13   37 o   14.983   4.8366  -1.5004   3.1486  -6.9573   6.1714   0.4198   3.6609   14.726   7.0917   15.239   6.5787 -0.5129738 9.673249 
1 1 1    2   13   38 o   45.143   4.4162   23.963   3.6076   26.558   4.5698   19.670   5.8773   49.867   4.5820   40.418   7.5509 9.448185 8.832341 
1 1 1    2   13   39 o   17.368   5.0301   2.4592   2.7862   2.1623   4.0713   2.7206   3.8211   17.187   7.1549   17.549   7.0722 -0.3623562 10.06024 
1 1 1    2   14    0 o  115.152   1.9654  132.265   4.5001  127.104   6.0364  138.723   6.7518  112.637   2.6830  117.667   2.8728 0.000000 0.000000 
1 1 1    2   14    1 o  309.431   3.3331  957.469   20.614  979.031   29.799  937.682   28.547  312.766   4.7638  306.095   4.6631 6.670746 6.666219 
1 1 1    2   14    2 o  483.083   6.3696  2338.72   57.915  2345.97  100.721  2335.14   70.788  483.403   10.418  482.763   7.3316 0.6404419 12.73912 
1 1 1    2   14    3 o  113.890   1.6453  129.696   3.7465  131.147   5.3780  128.328   5.2223  114.508   2.3483  113.271   2.3052 1.237137 3.290666 
1 1 1    2   14    4 o  187.495   2.3985  351.579   8.9920  356.456   12.891  346.957   12.550  188.761   3.4145  186.230   3.3694 2.531219 4.797037 
1 1 1    2   14    5 o  216.188   2.5540  468.250   10.954  472.993   14.632  462.203   16.522  217.441   3.3646  214.934   3.8435 2.507431 5.108099 
1 1 1    2   14    6 o  322.864   3.4849  1042.26   22.487  1018.58   31.095  1068.23   32.558  319.026   4.8735  326.703   4.9828 -7.676788 6.969823 
1 1 1    2   14    7 o  462.291   5.3729  2132.80   48.919  2188.28   76.577  2094.55   63.583  467.280   8.1940  457.303   6.9520 9.976776 10.74576 
1 1 1    2   14    8 o  517.321   6.0043  2680.22   61.400  2700.45   94.468  2665.42   80.792  518.914   9.1025  515.729   7.8328 3.185059 12.00865 
1 1 1    2   14    9 o  274.557   3.4421  753.306   18.878  732.184   25.936  777.104   27.530  270.474   4.7946  278.640   4.9401 -8.166016 6.884230 
1 1 1    2   14   10 o   94.302   1.3672   88.300   2.4566   91.034   4.1946   86.872   3.0308   95.403   2.1983   93.201   1.6260 2.202301 2.734308 
1 1 1    2   14   11 o  198.849   2.5829  401.600   9.5146  379.490   16.795  412.049   11.546  194.738   4.3123  202.960   2.8444 -8.221756 5.165882 
1 1 1    2   14   12 o  353.742   5.4168  1239.28   37.948  1359.42   58.813  1153.59   49.671  368.217   7.9862  339.268   7.3203 28.94870 10.83360 
1 1 1    2   14   13 o  397.756   4.6466  1582.14   36.477  1605.28   56.539  1565.64   47.742  400.178   7.0642  395.334   6.0382 4.843933 9.293163 
1 1 1    2   14   14 o  237.089   2.8254  564.184   13.320  546.865   19.766  578.593   18.028  233.734   4.2282  240.444   3.7489 -6.710785 5.650852 
1 1 1    2   14   15 o  200.963   2.6743  405.736   9.7166  400.755   18.103  407.752   11.516  200.053   4.5245  201.874   2.8523 -1.821411 5.348514 
1 1 1    2   14   16 o  126.173   1.9729  156.592   4.2856  164.607   8.7539  154.066   4.9148  128.242   3.4131  124.104   1.9801 4.137024 3.945860 
1 1 1    2   14   17 o  141.795   2.1490  198.514   5.5834  207.956   10.315  194.601   6.6404  144.126   3.5784  139.465   2.3807 4.661224 4.297974 
1 1 1    2   14   18 o  186.506   2.7761  339.167   9.7869  376.515   17.266  321.486   11.880  193.822   4.4540  179.189   3.3149 14.63362 5.552196 
1 1 1    2   14   19 o  173.566   2.3881  301.113   7.3925  303.030   14.149  300.393   8.6701  173.886   4.0684  173.246   2.5023 0.6399536 4.776277 
1 1 1    2   14   20 o  118.999   1.8439  144.794   3.7688  135.796   7.5055  147.829   4.3581  116.441   3.2229  121.556   1.7927 -5.114166 3.687867 
1 1 1    2   14   21 o  108.575   1.7818  121.536   3.3504  110.940   6.5423  125.303   3.9007  105.240   3.1083  111.910   1.7428 -6.669815 3.563524 
1 1 1    2   14   22 o   93.414   2.4395   88.503   3.1572   86.008   8.3897   88.914   3.4077   92.563   4.5319   94.266   1.8075 -1.702499 4.879063 
1 1 1    2   14   23 o   80.401   1.8281   63.005   2.4621   67.921   5.2630   61.628   2.7857   82.325   3.1965   78.478   1.7748 3.847534 3.656170 
1 1 1    2   14   24 o  133.926   1.7727  178.764   4.5324  182.583   7.6894  176.731   5.6106  134.987   2.8482  132.866   2.1114 2.120468 3.545459 
1 1 1    2   14   25 f  170.163   2.4478  292.516   7.9132  284.013   13.390  297.079   9.8094  168.159   3.9814  172.167   2.8488 -4.007797 4.895669 
1 1 1    2   14   26 f   55.784   2.0458   30.689   2.2283   33.459   3.6259   29.007   2.8247   57.763   3.1386   53.806   2.6249 3.956970 4.091579 
1 1 1    2   14   27 o   78.194   1.7256   61.610   2.5540   60.199   4.3631   62.346   3.1501   77.483   2.8155   78.906   1.9961 -1.422485 3.451295 
1 1 1    2   14   28 o   97.645   1.6659   94.913   3.0874   97.507   5.3101   93.588   3.7947   98.617   2.6923   96.673   1.9626 1.943039 3.331740 
1 1 1    2   14   29 o   73.039   2.9437   53.777   2.8531   53.747   8.0188   53.781   3.0529   72.814   5.5064   73.264   2.0835 -0.4498978 5.887380 
1 1 1    2   14   30 o   63.978   2.0209   41.106   2.5427   41.126   3.9756   41.092   3.3076   63.966   3.1076   63.990   2.5844 -0.2350998E-01 4.041856 
1 1 1    2   14   31 f  107.629   1.8812  116.191   4.0450  110.877   5.5662  122.138   5.8885  105.029   2.6498  110.229   2.6710 -5.200317 3.762434 
1 1 1    2   14   32 o   14.060   4.0811   0.5404   1.8928  -0.6891   2.7119   1.7083   2.6431   12.559   5.5387   15.561   5.9954 -3.002784 8.162258 
1 1 1    2   14   33 o   22.907   4.0805   5.6783   1.8726   5.1006   2.7250   6.1953   2.5776   21.789   6.0448   24.026   5.4830 -2.237190 8.161066 
1 1 1    2   14   34 o   51.532   2.5130   27.078   2.5138   27.126   4.0760   27.048   3.1934   51.446   3.9614   51.617   3.0933 -0.1713104 5.026085 
1 1 1    2   14   35 o   44.955   2.9016   21.104   2.5520   19.604   3.9588   22.171   3.3382   43.404   4.5604   46.506   3.5891 -3.101234 5.803296 
1 1 1    2   14   36 o   35.977   3.4421   13.589   2.4633   12.770   3.2839   14.643   3.7250   34.806   4.7174   37.147   5.0138 -2.341122 6.884177 
1 1 1    2   14   37 o   24.112   5.4353   7.3532   3.3726   0.8326   6.1682   10.134   4.0281   18.914   8.3460   29.310   6.9650 -10.39565 10.87051 
1 1 1    2   14   38 o   34.841   5.1854   14.415   3.3881   14.201   4.1622   14.836   5.8332   35.713   5.8273   33.969   8.5788 1.743134 10.37077 
1 1 1    2   14   39 o   23.210   5.0668   6.6372   2.9216   2.4594   4.2685   10.319   4.0074   17.574   7.3218   28.846   7.0059 -11.27225 10.13366 
1 1 1    2   15    0 o  663.770   10.102  4422.08  133.852  4545.52  194.379  4310.75  184.592  672.541   14.466  654.999   14.106 0.000000 0.000000 
1 1 1    2   15    1 o  377.281   4.3728  1429.11   32.905  1346.42   47.352  1506.34   45.759  366.675   6.4570  387.887   5.8985 -21.21167 8.745538 
1 1 1    2   15    2 o  442.799   5.8416  1962.49   48.646  1973.18   84.791  1957.24   59.394  443.526   9.5587  442.072   6.7176 1.453674 11.68312 
1 1 1    2   15    3 o  197.411   2.5248  389.515   9.9616  380.682   13.783  399.173   14.413  195.071   3.5329  199.750   3.6079 -4.679626 5.049589 
1 1 1    2   15    4 o  204.513   2.6083  418.145   10.663  427.024   15.389  409.945   14.789  206.599   3.7243  202.427   3.6529 4.171906 5.216669 
1 1 1    2   15    5 o  122.032   1.7285  148.947   4.2187  148.485   5.9686  149.409   5.9637  121.842   2.4493  122.221   2.4397 -0.3786240 3.457083 
1 1 1    2   15    6 o  289.554   3.1310  838.971   18.131  842.516   25.730  835.474   25.554  290.162   4.4338  288.947   4.4220 1.214661 6.261933 
1 1 1    2   15    7 o  271.157   3.1755  735.867   17.045  735.390   26.027  736.226   22.556  271.065   4.8009  271.248   4.1578 -0.1828308 6.351008 
1 1 1    2   15    8 o  328.238   4.0962  1078.71   26.891  1075.67   37.934  1081.79   38.125  327.772   5.7866  328.703   5.7993 -0.9302673 8.192484 
1 1 1    2   15    9 o  234.721   3.2733  549.488   15.302  624.799   22.304  482.520   21.032  249.870   4.4631  219.572   4.7894 30.29755 6.546518 
1 1 1    2   15   10 o   99.421   1.4559  100.046   2.7991   94.027   4.5101  103.817   3.5699   96.958   2.3258  101.884   1.7519 -4.926842 2.911812 
1 1 1    2   15   11 o  313.874   4.0233  982.761   22.691  995.164   42.972  977.965   26.721  315.147   6.8177  312.601   4.2739 2.545563 8.046590 
1 1 1    2   15   12 o  333.172   4.6799  1105.95   30.287  1139.38   49.416  1085.84   38.331  337.099   7.3296  329.245   5.8210 7.854401 9.359843 
1 1 1    2   15   13 o  350.273   3.9032  1235.54   26.700  1198.21   42.291  1260.27   34.428  345.783   6.1153  354.764   4.8522 -8.981262 7.806465 
1 1 1    2   15   14 o  204.837   2.4861  420.642   10.091  414.527   15.290  425.360   13.432  203.504   3.7567  206.170   3.2574 -2.666016 4.972295 
1 1 1    2   15   15 o  232.773   4.0193  549.262   15.294  532.608   32.945  553.837   17.267  230.330   7.1517  235.215   3.6705 -4.885529 8.038624 
1 1 1    2   15   16 o  145.620   2.1631  207.266   5.3883  221.818   11.158  202.840   6.1534  148.846   3.7481  142.393   2.1607 6.452942 4.326264 
1 1 1    2   15   17 o   63.243   2.0854   40.454   2.1814   39.293   4.6271   40.786   2.4736   62.636   3.6937   63.850   1.9370 -1.213913 4.170738 
1 1 1    2   15   18 o  121.963   2.4304  149.793   4.0771  147.844   10.973  150.106   4.3915  121.434   4.5182  122.493   1.7925 -1.059105 4.860776 
1 1 1    2   15   19 o  209.095   2.7773  441.082   10.528  431.305   19.470  445.122   12.515  207.346   4.6951  210.844   2.9679 -3.497711 5.554517 
1 1 1    2   15   20 o  130.996   1.9523  170.264   4.2652  174.640   9.0658  169.020   4.8335  132.022   3.4335  129.970   1.8595 2.051620 3.904647 
1 1 1    2   15   21 o  228.504   2.9703  519.468   11.546  532.133   23.840  515.587   13.197  230.117   5.1800  226.890   2.9082 3.226944 5.940538 
1 1 1    2   15   22 o  151.277   2.9192  225.773   6.2504  235.194   16.466  224.187   6.7561  152.904   5.3845  149.650   2.2573 3.254166 5.838476 
1 1 1    2   15   23 o   93.761   1.6408   88.570   3.0203   85.016   4.6952   91.078   3.9448   92.134   2.5481   95.387   2.0678 -3.253349 3.281502 
1 1 1    2   15   24 o  297.833   4.2950  872.620   24.251  966.946   42.484  827.026   29.537  309.070   6.8728  286.595   5.1530 22.47467 8.590037 
1 1 1    2   15   25 o  158.234   2.4551  250.800   7.5719  253.117   12.182  249.342   9.6656  158.769   3.8365  157.698   3.0646 1.071121 4.910278 
1 1 1    2   15   26 o  122.564   1.9990  148.342   4.3276  155.400   8.4915  145.865   5.0298  124.435   3.4120  120.694   2.0837 3.741676 3.997947 
1 1 1    2   15   27 o   93.831   1.6788   87.538   2.9956   90.404   5.1379   86.061   3.6872   94.958   2.7054   92.704   1.9887 2.253403 3.357640 
1 1 1    2   15   28 o   94.522   1.8808   89.470   3.5481   91.601   5.2152   87.633   4.8411   95.561   2.7287   93.483   2.5893 2.078224 3.761690 
1 1 1    2   15   29 f   76.312   2.7674   55.751   3.2575   63.332   7.8654   54.182   3.5789   79.118   4.9706   73.505   2.4345 5.613396 5.534794 
1 1 1    2   15   30 o   88.936   1.7835   79.411   3.1153   79.371   4.8899   79.438   4.0416   88.884   2.7507   88.988   2.2709 -0.1033173 3.567010 
1 1 1    2   15   31 o   94.957   2.0665   91.884   3.8476   84.169   5.9152   97.541   5.0656   91.391   3.2362   98.523   2.5708 -7.131691 4.133009 
1 1 1    2   15   32 o   72.254   1.8412   52.286   2.6316   54.406   4.0659   50.758   3.4523   73.475   2.7668   71.032   2.4301 2.443108 3.682466 
1 1 1    2   15   33 o   53.278   1.9629   28.646   2.0902   29.822   3.0222   27.567   2.8941   54.324   2.7816   52.232   2.7704 2.091728 3.925876 
1 1 1    2   15   34 o   48.731   2.4182   24.308   2.3433   21.374   3.3145   27.241   3.3133   45.721   3.6247   51.741   3.2019 -6.019794 4.836391 
1 1 1    2   15   35 o   20.314   4.8864   3.9396   2.3854   6.4143   3.8405   2.3853   3.0437   23.775   7.3426   16.852   6.4492 6.923090 9.772713 
1 1 1    2   15   36 o   24.824   5.5672   7.0691   3.0146   6.4121   3.7840   8.2107   4.9878   23.521   7.2932   26.127   8.4133 -2.605791 11.13444 
1 1 1    2   15   37 o   47.986   4.2565   25.795   3.7033   25.272   6.7335   26.022   4.4342   46.525   7.2364   49.447   4.4838 -2.921501 8.512939 
1 1 1    2   15   38 o   30.012   5.2608   12.099   3.4234   15.547   4.3694   6.6184   5.5090   37.032   5.8995   22.992   8.7120 14.03992 10.52152 
1 1 1    2   16    0 o  165.463   3.1885  278.933   10.211  294.746   13.153  254.953   16.198  171.532   3.8384  159.394   5.0924 0.000000 0.000000 
1 1 1    2   16    1 o  294.942   3.9150  867.677   21.652  879.838   38.042  861.849   26.334  296.412   6.4170  293.472   4.4867 2.940033 7.829955 
1 1 1    2   16    2 o  363.448   3.9120  1322.03   28.431  1338.23   40.686  1306.57   39.746  365.621   5.5639  361.275   5.5008 4.346466 7.824032 
1 1 1    2   16    3 o  185.813   2.2467  342.617   8.1773  358.795   13.082  332.243   10.476  189.378   3.4540  182.248   2.8741 7.130035 4.493409 
1 1 1    2   16    4 o  298.741   4.1823  891.815   24.407  885.320   31.268  901.946   39.049  297.392   5.2571  300.091   6.5061 -2.698578 8.364593 
1 1 1    2   16    5 o  356.155   4.4344  1270.21   31.585  1279.00   44.975  1261.66   44.367  357.368   6.2926  354.942   6.2498 2.426086 8.868871 
1 1 1    2   16    6 o  355.716   4.1463  1270.89   29.359  1220.38   43.172  1314.34   40.043  349.096   6.1834  362.336   5.5256 -13.24084 8.292616 
1 1 1    2   16    7 o  294.461   3.4562  862.802   20.004  841.656   25.845  894.396   31.591  290.009   4.4559  298.914   5.2844 -8.904785 6.912310 
1 1 1    2   16    8 o  264.078   3.3229  697.017   17.532  717.720   25.499  678.454   24.145  267.789   4.7610  260.366   4.6368 7.422760 6.645824 
1 1 1    2   16    9 o  219.539   2.8043  480.051   12.272  456.442   16.556  508.838   18.282  213.579   3.8759  225.499   4.0538 -11.91917 5.608519 
1 1 1    2   16   10 o  217.553   2.9430  470.536   11.987  482.548   21.183  464.878   14.539  219.553   4.8242  215.554   3.3724 3.998581 5.886072 
1 1 1    2   16   11 o  168.556   2.0078  283.835   6.5230  285.713   10.791  282.753   8.1884  168.986   3.1929  168.127   2.4352 0.8590698 4.015562 
1 1 1    2   16   12 o  207.126   2.4952  430.684   10.303  404.740   14.869  454.644   14.289  201.100   3.6970  213.153   3.3519 -12.05272 4.990329 
1 1 1    2   16   13 o  265.787   3.3679  693.124   17.629  630.631   22.664  788.854   28.051  250.949   4.5156  280.626   4.9979 -29.67719 6.735714 
1 1 1    2   16   14 o  281.772   3.3323  794.972   18.575  797.686   28.467  792.961   24.512  282.156   5.0446  281.389   4.3555 0.7665710 6.664670 
1 1 1    2   16   15 f   70.555   1.8522   48.602   2.3996   52.840   4.4539   46.869   2.8483   72.662   3.0648   68.448   2.0807 4.213799 3.704315 
1 1 1    2   16   16 o  274.690   3.2484  756.616   17.664  754.097   26.952  758.513   23.387  274.243   4.9138  275.137   4.2501 -0.8939514 6.496825 
1 1 1    2   16   17 o  150.200   2.1801  222.214   5.6940  233.271   11.453  218.584   6.5626  152.598   3.7526  147.801   2.2201 4.797714 4.360158 
1 1 1    2   16   18 o  125.401   2.5053  165.320   4.8317  145.477   10.999  170.065   5.3785  120.433   4.5663  130.369   2.0628 -9.935997 5.010631 
1 1 1    2   16   19 o   98.582   2.2778   91.112   2.9085  105.767   8.7350   89.285   3.0845  102.693   4.2530   94.470   1.6325 8.222542 4.555557 
1 1 1    2   16   20 o  130.687   2.5760  170.519   4.9305  172.207   12.367  170.199   5.3762  130.964   4.7216  130.411   2.0613 0.5536346 5.151921 
1 1 1    2   16   21 o  133.701   2.0272  181.429   4.8622  173.637   9.1000  184.543   5.7521  131.615   3.4571  135.786   2.1181 -4.170761 4.054314 
1 1 1    2   16   22 o  152.066   2.2996   0.0000   0.0000  ?   ?   231.508   6.9937  ?   ?   152.066   2.2996      ?      ? 
1 1 1    2   16   23 o  213.585   2.9851  456.063   11.911  464.362   21.090  452.176   14.433  214.836   4.9084  212.334   3.3986 2.502197 5.970151 
1 1 1    2   16   24 o   88.286   1.7250   78.400   2.9859   76.379   4.6806   79.786   3.8774   87.307   2.6805   89.264   2.1719 -1.956779 3.449978 
1 1 1    2   16   25 o   87.661   2.0751   77.064   3.5981   77.226   4.7526   76.846   5.5076   87.785   2.7069   87.536   3.1459 0.2487335 4.150195 
1 1 1    2   16   26 o   96.258   1.8853   92.798   3.6254   94.665   5.2740   91.125   4.9919   97.171   2.7138   95.345   2.6178 1.825363 3.770594 
1 1 1    2   16   27 o   98.423   2.0352   94.108   3.6538  104.616   6.8928   90.001   4.3090  102.067   3.3766   94.778   2.2732 7.288925 4.070474 
1 1 1    2   16   28 o   72.725   1.9083   52.793   2.7159   54.360   4.3406   51.785   3.4816   73.584   2.9494   71.866   2.4223 1.717957 3.816636 
1 1 1    2   16   29 o   89.973   2.0373   80.382   3.3886   83.732   6.1516   78.923   4.0601   91.230   3.3715   88.715   2.2883 2.514694 4.074674 
1 1 1    2   16   30 o   61.876   1.9889   38.958   2.3313   37.067   3.9452   39.972   2.8898   60.648   3.2526   63.103   2.2898 -2.454475 3.977707 
1 1 1    2   16   31 o   75.457   1.8212   56.700   2.6802   59.750   4.3461   54.828   3.4048   77.035   2.8209   73.878   2.3043 3.157280 3.642426 
1 1 1    2   16   32 o   48.626   2.1130   23.867   2.0506   21.803   2.8585   26.054   2.9432   46.447   3.0771   50.804   2.8966 -4.357216 4.225996 
1 1 1    2   16   33 o   38.824   2.6026   15.774   1.9668   13.060   2.9673   17.900   2.6266   35.660   4.1606   41.989   3.1277 -6.328880 5.205121 
1 1 1    2   16   34 o   21.056   4.6245   4.8166   2.1765   3.8800   3.0637   5.7710   3.0926   19.349   6.5989   22.763   6.4806 -3.414007 9.248930 
1 1 1    2   16   35 o   62.325   2.3709   39.905   2.8910   39.813   4.5824   39.965   3.7261   62.092   3.6900   62.557   2.9781 -0.4645538 4.741868 
1 1 1    2   16   36 o   28.708   5.4982   9.9036   3.1875   9.5856   4.0970   10.391   5.0735   28.441   7.1937   28.975   8.3170 -0.5336723 10.99649 
1 1 1    2   16   37 o   36.723   4.0007   14.897   2.9357   15.378   4.1214   14.402   4.1825   37.416   5.5077   36.031   5.8041 1.384785 8.001353 
1 1 1    2   16   38 o   11.616   3.9637  -5.2139   2.7680  -2.6764   4.0626  -7.4127   3.7817   13.084   6.1347   10.148   5.0210 2.935865 7.927448 
1 1 1    2   17    0 o  690.236   12.901  4814.88  168.252  4766.55  288.205  4839.87  207.232  686.678   21.029  693.795   14.950 0.000000 0.000000 
1 1 1    2   17    1 o  289.246   3.6296  833.979   20.936  794.652   28.324  881.346   31.084  281.766   5.0261  296.726   5.2378 -14.96030 7.259234 
1 1 1    2   17    2 o  301.446   3.9516  922.167   23.048  962.973   29.478  857.982   36.970  310.191   4.7516  292.701   6.3154 17.48956 7.903291 
1 1 1    2   17    3 o  240.689   2.6334  578.801   12.663  596.307   18.427  563.135   17.432  244.131   3.7740  237.247   3.6737 6.884293 5.266789 
1 1 1    2   17    4 o  307.216   4.2958  947.810   25.981  961.060   34.004  929.225   40.273  309.841   5.4874  304.591   6.6109 5.249878 8.591610 
1 1 1    2   17    5 o  365.343   4.5632  1334.58   33.300  1379.06   48.601  1295.21   45.718  371.064   6.5489  359.623   6.3564 11.44052 9.126474 
1 1 1    2   17    6 o  321.286   3.4710  1032.54   22.293  1053.38   32.147  1013.23   30.940  324.404   4.9548  318.168   4.8623 6.236511 6.942038 
1 1 1    2   17    7 o  212.450   2.7275  449.297   11.540  475.940   17.303  427.949   15.488  218.090   3.9669  206.809   3.7445 11.28030 5.455035 
1 1 1    2   17    8 o   63.999   1.8164   41.392   2.3005   46.615   3.1843   35.691   3.3272   68.267   2.3323   59.731   2.7852 8.535480 3.632723 
1 1 1    2   17    9 o  222.689   2.6625  495.745   11.715  499.521   18.053  492.997   15.398  223.408   4.0403  221.969   3.4686 1.439972 5.324914 
1 1 1    2   17   10 o  280.598   3.7523  781.822   19.658  807.395   34.978  770.016   23.766  283.846   6.1614  277.349   4.2845 6.496796 7.504606 
1 1 1    2   17   11 o  250.744   2.9770  627.551   14.708  640.163   22.960  618.775   19.154  252.851   4.5402  248.636   3.8518 4.214767 5.953979 
1 1 1    2   17   12 o  240.230   2.7334  578.002   12.702  576.631   20.784  578.819   16.048  239.970   4.3305  240.490   3.3365 -0.5206909 5.466809 
1 1 1    2   17   13 o  273.276   3.0813  750.370   16.366  737.324   26.354  758.560   20.881  271.287   4.8571  275.265   3.7929 -3.978119 6.162619 
1 1 1    2   17   14 o  260.971   2.9519  685.437   15.012  667.000   23.943  697.379   19.270  258.018   4.6398  263.924   3.6507 -5.906067 5.903869 
1 1 1    2   17   15 o  242.618   3.2878  588.078   14.935  595.673   26.307  584.465   18.142  243.669   5.3980  241.567   3.7551 2.101471 6.575671 
1 1 1    2   17   16 o  158.887   2.1796  250.580   6.8866  233.561   9.1606  272.698   10.443  152.741   2.9987  165.033   3.1640 -12.29153 4.359243 
1 1 1    2   17   17 o  238.970   3.2712  570.701   14.599  578.757   25.845  566.925   17.691  240.074   5.3827  237.866   3.7188 2.208572 6.542384 
1 1 1    2   17   18 o  108.510   1.9544  116.693   3.7725  120.505   7.2965  115.302   4.4073  109.678   3.3263  107.343   2.0529 2.335091 3.908819 
1 1 1    2   17   19 o  217.855   2.8332  479.716   10.740  468.355   21.191  483.643   12.458  215.949   4.9065  219.760   2.8344 -3.811111 5.666355 
1 1 1    2   17   20 o  195.210   2.7598  377.515   9.9433  394.291   18.118  370.284   11.895  198.169   4.5713  192.250   3.0935 5.918335 5.519659 
1 1 1    2   17   21 o   82.776   1.8459   68.445   2.4473   68.908   5.4719   68.329   2.7362   82.915   3.2997   82.637   1.6556 0.2774811 3.691743 
1 1 1    2   17   22 o  101.120   1.9285   99.201   3.2785  108.477   6.9947   96.589   3.7115  104.005   3.3627   98.236   1.8891 5.769180 3.856940 
1 1 1    2   17   23 o  135.867   2.3089  184.080   6.0319  188.960   10.081  181.359   7.5283  137.209   3.6736  134.525   2.7981 2.683731 4.617839 
1 1 1    2   17   24 o  142.086   2.2128  203.615   5.9084  198.988   10.239  205.924   7.2344  140.801   3.6359  143.372   2.5229 -2.571045 4.425517 
1 1 1    2   17   25 f  175.049   3.3177  308.689   9.1888  308.540   20.814  308.724   10.241  174.638   5.9593  175.460   2.9182 -0.8221893 6.635475 
1 1 1    2   17   26 o   54.203   2.7389   30.533   2.4205   27.807   5.1433   31.309   2.7432   52.510   4.8974   55.895   2.4539 -3.384670 5.477794 
1 1 1    2   17   27 o  120.535   2.1287  145.941   4.7382  145.633   8.5287  146.079   5.6985  120.352   3.5432  120.718   2.3603 -0.3657227 4.257398 
1 1 1    2   17   28 o   42.104   3.2014   17.349   2.2577   18.938   4.8331   16.906   2.5534   43.189   5.5954   41.019   3.1124 2.169052 6.402782 
1 1 1    2   17   29 o   64.747   2.2435   41.593   2.5460   43.448   5.0493   40.961   2.9482   65.603   3.8484   63.891   2.3072 1.712112 4.487018 
1 1 1    2   17   30 o   30.613   4.1007   10.018   2.1722   9.2739   4.1739   10.295   2.5438   29.329   7.1667   31.897   3.9875 -2.568130 8.201319 
1 1 1    2   17   31 o  120.760   2.1249  142.132   4.6611  159.280   8.8653  135.581   5.4797  125.410   3.5345  116.110   2.3597 9.299866 4.249804 
1 1 1    2   17   32 o   39.115   2.7814   16.087   2.0996   18.033   2.7503   13.369   3.2506   42.161   3.2617   36.069   4.5061 6.091988 5.562706 
1 1 1    2   17   33 o   35.998   3.5588   14.224   2.2743   15.266   2.7850   12.137   3.9406   38.649   3.6029   33.347   6.1385 5.302464 7.117692 
1 1 1    2   17   34 o   36.374   3.2033   13.857   2.3148   12.172   3.2903   15.509   3.2571   34.072   4.8285   38.676   4.2108 -4.603985 6.406687 
1 1 1    2   17   35 f   27.732   4.1070   8.5499   2.2010   7.8585   2.9965   9.3601   3.2436   26.484   5.8155   28.981   5.8009 -2.497553 8.214013 
1 1 1    2   17   36 o   35.724   4.1974   14.322   2.9059   16.585   4.1718   12.189   4.0501   39.006   5.3476   32.442   6.4713 6.564106 8.394895 
1 1 1    2   17   37 o   15.609   4.8035   0.6807   2.7975   0.6613   4.1051   0.6975   3.8224   15.799   6.8946   15.419   6.6901 0.3808680 9.606900 
1 1 1    2   17   38 o   23.235   5.4376   7.1115   2.9564   6.4718   4.2921   7.6890   4.0780   22.274   7.7933   24.196   7.5852 -1.921741 10.87525 
1 1 1    2   18    0 o  344.014   6.4701  1185.57   41.726  1181.23   50.865  1194.51   72.963  343.269   7.4166  344.759   10.604 0.000000 0.000000 
1 1 1    2   18    1 o  213.861   2.9106  456.947   11.701  455.568   14.277  459.767   20.421  213.394   3.3452  214.328   4.7640 -0.9335785 5.821186 
1 1 1    2   18    2 o  167.656   1.9454  281.129   6.5227  277.980   9.1574  284.372   9.2931  166.703   2.7466  168.608   2.7558 -1.905792 3.890827 
1 1 1    2   18    3 o  439.771   4.7309  1937.43   41.610  1944.59   59.033  1930.35   58.659  440.578   6.6994  438.964   6.6815 1.613953 9.461765 
1 1 1    2   18    4 o  190.535   2.1513  363.145   8.1975  360.347   11.519  366.016   11.668  189.792   3.0347  191.278   3.0501 -1.486816 4.302610 
1 1 1    2   18    5 o  392.534   4.8889  1543.80   38.376  1527.84   53.737  1560.40   54.823  390.468   6.8811  394.599   6.9467 -4.130432 9.777805 
1 1 1    2   18    6 o  172.283   2.3032  296.703   7.9268  302.078   11.536  291.896   10.911  173.759   3.3195  170.808   3.1938 2.950287 4.606454 
1 1 1    2   18    7 o  249.421   2.9543  622.521   14.581  621.698   19.261  623.626   22.315  249.244   3.8638  249.598   4.4702 -0.3539886 5.908590 
1 1 1    2   18    8 o  329.198   4.1216  1083.90   27.099  1119.90   39.588  1052.15   37.175  334.324   5.9206  324.072   5.7355 10.25125 8.243179 
1 1 1    2   18    9 o  227.914   2.7189  521.457   12.355  492.500   17.853  548.072   17.116  221.814   4.0243  234.014   3.6570 -12.19997 5.437727 
1 1 1    2   18   10 o  137.027   2.1523  188.637   5.8651  196.290   7.9824  179.659   8.6463  140.065   2.8496  133.989   3.2265 6.075729 4.304682 
1 1 1    2   18   11 o  275.833   3.8673  766.839   21.207  817.115   29.101  709.898   30.970  285.570   5.0952  266.096   5.8193 19.47379 7.734677 
1 1 1    2   18   12 o  239.904   2.7403  572.877   12.614  588.041   21.187  564.550   15.700  242.310   4.3718  237.499   3.3052 4.811630 5.480620 
1 1 1    2   18   13 o  212.911   2.9486  452.401   11.716  458.703   20.772  449.461   14.188  213.932   4.8547  211.891   3.3479 2.040741 5.897166 
1 1 1    2   18   14 o   60.512   1.6671   36.854   1.8750   36.057   3.3200   37.227   2.2721   60.022   2.7657   61.002   1.8623 -0.9800491 3.334220 
1 1 1    2   18   15 o  190.549   2.5615  364.785   8.8229  361.149   16.451  366.253   10.453  189.811   4.3336  191.286   2.7324 -1.474655 5.123075 
1 1 1    2   18   16 f  221.501   2.6697  492.237   11.714  487.200   17.791  496.091   15.564  220.467   4.0349  222.535   3.4970 -2.067505 5.339415 
1 1 1    2   18   17 o  197.702   2.7656  379.899   9.9225  420.143   18.863  364.502   11.667  204.627   4.6090  190.777   3.0578 13.85014 5.531137 
1 1 1    2   18   18 o   94.483   1.9351   85.515   3.1374   96.995   6.5522   82.100   3.5738   98.388   3.3298   90.577   1.9728 7.811157 3.870297 
1 1 1    2   18   19 o  114.603   1.9051  125.441   3.4600  141.637   8.0644  121.787   3.8304  118.881   3.3918  110.326   1.7360 8.555756 3.810209 
1 1 1    2   18   20 o  195.304   2.7594  379.179   9.9649  391.810   18.050  373.642   11.951  197.506   4.5696  193.103   3.0945 4.403564 5.518804 
1 1 1    2   18   21 o  135.161   2.0375  178.797   4.5239  190.585   9.9101  175.694   5.0846  137.833   3.5950  132.490   1.9189 5.343445 4.075024 
1 1 1    2   18   22 o  127.130   2.1253  158.246   4.8508  170.549   9.3347  153.694   5.6777  130.372   3.5800  123.887   2.2915 6.485138 4.250563 
1 1 1    2   18   23 o  112.496   2.0104   0.0000   0.0000  ?   ?   126.697   4.5231  ?   ?   112.496   2.0104      ?      ? 
1 1 1    2   18   24 o   83.670   2.4791   71.045   3.3005   68.998   7.3730   71.558   3.6910   82.811   4.4517   84.529   2.1833 -1.718636 4.958259 
1 1 1    2   18   25 o   76.317   1.8881   57.474   2.7746   61.726   4.6681   55.151   3.4501   78.442   2.9755   74.193   2.3251 4.249817 3.776213 
1 1 1    2   18   26 o  125.575   1.8044  158.495   4.3325  156.743   7.2661  159.462   5.3968  124.987   2.9067  126.163   2.1388 -1.176147 3.608827 
1 1 1    2   18   27 o  100.383   1.8185  101.852   3.5727   97.113   5.5957  105.113   4.6421   98.363   2.8444  102.404   2.2666 -4.040779 3.637045 
1 1 1    2   18   28 o   68.724   2.3453   46.226   2.8837   50.419   5.5932   44.708   3.3655   70.701   3.9555   66.747   2.5211 3.953789 4.690663 
1 1 1    2   18   29 o   53.735   2.4926   27.873   2.3285   31.728   4.7670   26.666   2.6686   55.958   4.2595   51.513   2.5902 4.445194 4.985212 
1 1 1    2   18   30 o   50.889   3.7673   23.808   2.7449   30.771   7.4561   22.717   2.9522   54.324   6.8626   47.455   3.1106 6.869678 7.534669 
1 1 1    2   18   31 o   70.580   2.2030   49.663   2.6288   51.719   5.4901   49.052   2.9944   71.308   3.8495   69.852   2.1434 1.456291 4.405992 
1 1 1    2   18   32 o   42.448   2.6544   18.590   2.1973   17.584   3.4628   19.268   2.8430   41.365   4.1856   43.531   3.2655 -2.165436 5.308789 
1 1 1    2   18   33 o   52.289   2.3564   27.824   2.4595   30.149   3.6038   25.797   3.3649   54.331   3.3165   50.247   3.3484 4.084316 4.712855 
1 1 1    2   18   34 o   49.877   2.5073   25.518   2.4957   27.796   3.6629   23.544   3.4095   51.955   3.5251   47.799   3.5665 4.155102 5.014554 
1 1 1    2   18   35 o   26.575   4.9090   8.2941   2.7963   11.836   3.9720   4.8133   3.9375   32.207   6.3936   20.944   7.4507 11.26267 9.817908 
1 1 1    2   18   36 o   33.567   4.5416   13.046   2.9368   13.013   4.2127   13.077   4.0963   33.452   6.5295   33.682   6.3142 -0.2297363 9.083140 
1 1 1    2   18   37 o   20.016   5.3038   4.5044   2.8939   3.6425   4.1838   5.2951   4.0071   18.970   7.4874   21.062   7.5139 -2.091774 10.60758 
1 1 1    2   19    0 o   75.876   3.3754   58.232   4.4841   58.389   8.6775   58.175   5.2376   75.724   5.7968   76.027   3.4600 0.000000 0.000000 
1 1 1    2   19    1 o  248.269   2.9332  617.988   14.465  626.784   19.435  607.064   21.659  250.266   3.8828  246.273   4.3974 3.993561 5.866310 
1 1 1    2   19    2 o  365.413   4.2557  1338.87   30.833  1347.27   41.063  1328.01   46.683  366.771   5.5979  364.054   6.4116 2.717773 8.511483 
1 1 1    2   19    3 o  336.786   4.4661  1133.25   28.266  1127.00   34.461  1146.10   49.414  335.485   5.1361  338.087   7.3079 -2.601715 8.932252 
1 1 1    2   19    4 o  361.090   4.2302  1298.76   30.010  1345.74   47.459  1267.46   38.738  366.440   6.4756  355.738   5.4447 10.70206 8.460405 
1 1 1    2   19    5 o  114.846   2.1224  128.038   4.6837  118.778   5.7747  145.843   8.0071  108.964   2.6498  120.729   3.3162 -11.76479 4.244820 
1 1 1    2   19    6 o  251.929   3.3902  632.270   16.021  626.218   19.479  644.927   28.168  250.132   3.8937  253.725   5.5510 -3.592590 6.780417 
1 1 1    2   19    7 o  237.555   3.0364  563.119   14.388  589.317   21.305  541.153   19.508  242.611   4.3907  232.498   4.1953 10.11324 6.072808 
1 1 1    2   19    8 o  185.211   2.7309  344.280   9.9349  338.548   15.526  348.255   12.928  183.884   4.2217  186.539   3.4653 -2.654846 5.461755 
1 1 1    2   19    9 o  201.638   2.9089  406.457   11.496  410.302   18.208  403.909   14.824  202.405   4.4979  200.872   3.6899 1.533218 5.817753 
1 1 1    2   19   10 o  108.284   1.6507  116.874   3.5103  119.553   5.5426  115.079   4.5360  109.313   2.5352  107.256   2.1146 2.056465 3.301320 
1 1 1    2   19   11 f  196.907   2.2867  390.324   8.7742  377.837   13.976  398.448   11.273  194.271   3.5969  199.542   2.8246 -5.271301 4.573457 
1 1 1    2   19   12 o  144.126   1.8212  206.171   5.0004  213.411   8.5493  202.406   6.1648  146.019   2.9275  142.234   2.1671 3.785233 3.642329 
1 1 1    2   19   13 o  151.199   2.1944  230.620   5.9102  225.008   11.246  232.762   6.9470  149.880   3.7516  152.519   2.2774 -2.639755 4.388706 
1 1 1    2   19   14 o  137.674   1.8309  189.995   4.9763  187.926   7.6576  191.507   6.5472  137.014   2.7944  138.334   2.3664 -1.319626 3.661827 
1 1 1    2   19   15 o  148.608   2.1768  222.747   6.1261  216.125   10.436  226.229   7.5671  146.876   3.5526  150.339   2.5167 -3.462891 4.353689 
1 1 1    2   19   16 o  129.548   1.7105  169.218   4.2824  163.103   6.9599  172.943   5.4325  127.635   2.7265  131.462   2.0662 -3.827599 3.420931 
1 1 1    2   19   17 o  113.090   1.6794  128.685   3.7607  122.901   5.6630  133.248   5.0300  110.796   2.5556  115.384   2.1797 -4.587914 3.358873 
1 1 1    2   19   18 o   98.000   1.9830   97.548   3.4772   93.111   6.5309   99.303   4.1079   96.389   3.3878   99.610   2.0620 -3.221458 3.965969 
1 1 1    2   19   19 o   75.990   1.9371   55.621   2.2485   61.315   5.4662   54.462   2.4669   78.203   3.4949   73.776   1.6719 4.426567 3.874190 
1 1 1    2   19   20 o   85.370   1.9259   74.590   2.5889   70.458   5.8244   75.607   2.8900   83.816   3.4745   86.923   1.6624 -3.106644 3.851726 
1 1 1    2   19   21 o  100.626   2.6868  102.040   3.5811  101.099   10.078  102.176   3.8312  100.217   5.0280  101.035   1.8960 -0.8175583 5.373621 
1 1 1    2   19   22 o  118.467   2.0241  144.112   4.2240  133.337   8.0643  148.186   4.9587  115.274   3.4979  121.661   2.0379 -6.387009 4.048245 
1 1 1    2   19   23 o   72.652   2.1247   58.272   2.6709   41.644   4.8433   65.539   3.2017   64.396   3.7606   80.909   1.9786 -16.51316 4.249315 
1 1 1    2   19   24 o  104.890   1.7950  108.554   3.6262  116.522   6.0964  104.192   4.5109  107.793   2.8278  101.986   2.2115 5.807045 3.589921 
1 1 1    2   19   25 o   38.719   3.0340   14.152   2.2728   19.377   3.8455   11.347   2.8176   43.863   4.3835   33.575   4.1960 10.28782 6.068048 
1 1 1    2   19   26 o   76.750   1.8461   58.994   2.6786   59.375   4.6211   58.801   3.2871   76.898   3.0047   76.602   2.1456 0.2958069 3.692133 
1 1 1    2   19   27 o  162.292   2.1662  264.585   6.9326  265.234   10.746  264.122   9.0732  162.396   3.3086  162.187   2.7971 0.2089844 4.332499 
1 1 1    2   19   28 o   50.681   2.6344   25.710   2.6490   27.706   4.0630   24.235   3.4936   52.355   3.8802   49.006   3.5644 3.349144 5.268888 
1 1 1    2   19   29 o   71.137   1.9145   50.496   2.5302   51.980   4.5384   49.827   3.0478   71.816   3.1597   70.459   2.1628 1.357193 3.829051 
1 1 1    2   19   30 o   69.952   2.0066   49.150   2.6959   50.061   4.5067   48.643   3.3643   70.374   3.2020   69.530   2.4193 0.8435211 4.013184 
1 1 1    2   19   31 o   48.575   2.3840   24.408   2.2343   22.207   3.5782   25.814   2.8605   46.633   3.8365   50.517   2.8312 -3.884117 4.768073 
1 1 1    2   19   32 o   37.216   3.0103   14.605   2.1629   12.883   3.4162   15.756   2.7942   35.172   4.8564   39.260   3.5586 -4.087715 6.020636 
1 1 1    2   19   33 o   18.113   4.6530   3.0907   2.1684   3.8433   3.3129   2.5265   2.8682   19.387   6.8405   16.840   6.3094 2.546888 9.305956 
1 1 1    2   19   34 o   27.891   4.7181   8.4874   2.5360   11.216   4.2119   6.9354   3.1763   31.149   6.9406   24.633   6.3930 6.516548 9.436232 
1 1 1    2   19   35 o   37.853   3.9987   15.768   3.0258   16.456   4.3316   15.113   4.2285   38.695   5.5971   37.012   5.7124 1.682583 7.997423 
1 1 1    2   19   36 o   28.725   5.0417   10.201   2.9068   8.6681   4.2074   11.601   4.0207   26.257   7.5862   31.193   6.6426 -4.936699 10.08332 
1 1 1    2   19   37 o   27.159   5.2597   9.4682   2.9695   11.589   4.3814   7.6665   4.0386   30.092   7.3363   24.227   7.5391 5.864571 10.51949 
1 1 1    2   20    0 o  256.544   5.7109  659.634   29.186  633.387   39.858  689.979   42.857  251.058   7.9555  262.029   8.1955 0.000000 0.000000 
1 1 1    2   20    1 o  310.110   3.3682  962.637   20.884  977.008   29.975  949.081   29.112  312.355   4.7983  307.865   4.7281 4.490387 6.736313 
1 1 1    2   20    2 o  317.801   3.7169  1012.89   23.433  1021.46   31.283  1001.95   35.369  319.368   4.8976  316.233   5.5922 3.134979 7.433706 
1 1 1    2   20    3 o  225.354   3.5358  508.243   15.936  508.243   15.936  ?   ?   225.354   3.5358  ?   ?       ?      ? 
1 1 1    2   20    4 o  373.333   4.6671  1391.41   34.725  1470.50   51.798  1326.85   46.799  382.899   6.7639  363.767   6.4326 19.13171 9.334281 
1 1 1    2   20    5 o  156.370   3.1234  241.032   8.2894  237.724   9.4498  252.076   17.265  154.133   3.0655  158.607   5.4429 -4.473740 6.246745 
1 1 1    2   20    6 o  249.924   3.3897  620.653   15.764  612.170   19.008  639.335   28.209  247.286   3.8434  252.561   5.5846 -5.274918 6.779321 
1 1 1    2   20    7 o  180.568   2.2319  326.314   7.9727  326.409   10.530  326.185   12.205  180.609   2.9151  180.526   3.3803 0.8239746E-01 4.463702 
1 1 1    2   20    8 o  232.521   2.5734  540.363   11.954  523.884   16.439  558.856   17.414  228.768   3.5928  236.274   3.6851 -7.505997 5.146714 
1 1 1    2   20    9 o  227.614   2.7231  520.351   12.336  500.338   18.162  537.489   16.808  223.523   4.0627  231.706   3.6269 -8.183441 5.446150 
1 1 1    2   20   10 o  235.059   2.9974  552.364   14.071  532.646   19.275  574.861   20.589  230.583   4.1795  239.534   4.2976 -8.951050 5.994833 
1 1 1    2   20   11 o  214.526   2.5900  461.351   11.007  457.728   16.725  464.118   14.620  213.759   3.9121  215.292   3.3953 -1.533188 5.180045 
1 1 1    2   20   12 o   63.723   1.6223   41.479   1.9822   37.461   3.2198   43.932   2.5154   61.179   2.6315   66.266   1.8980 -5.087505 3.244545 
1 1 1    2   20   13 o   89.115   1.9558   81.008   2.8795   76.830   6.0800   82.216   3.2694   87.578   3.4712   90.652   1.8033 -3.074493 3.911659 
1 1 1    2   20   14 o  134.499   1.8141  180.989   4.8065  181.593   7.4789  180.565   6.2736  134.678   2.7766  134.319   2.3353 0.3591461 3.628110 
1 1 1    2   20   15 o  123.996   1.9482  155.464   4.5827  149.077   7.7538  158.892   5.6811  121.994   3.1780  125.999   2.2544 -4.004784 3.896398 
1 1 1    2   20   16 f   65.437   1.8060   42.539   2.1304   43.637   4.0261   42.112   2.5107   66.003   3.0499   64.872   1.9352 1.131310 3.612060 
1 1 1    2   20   17 o   64.713   1.7379   41.487   2.1620   43.499   3.6328   40.383   2.6904   65.906   2.7560   63.520   2.1177 2.385544 3.475718 
1 1 1    2   20   18 o  130.247   2.8113  173.989   5.6099  164.342   13.071  176.168   6.2111  127.842   5.1120  132.651   2.3411 -4.808670 5.622578 
1 1 1    2   20   19 o  139.756   2.1132  192.092   4.8102  202.077   10.627  189.519   5.3945  141.911   3.7443  137.601   1.9602 4.309967 4.226320 
1 1 1    2   20   20 o  141.945   2.1252  199.861   4.9822  205.692   10.741  198.262   5.6238  143.158   3.7514  140.732   1.9980 2.425400 4.250359 
1 1 1    2   20   21 o   58.735   2.4797   34.033   2.0839   35.462   5.4187   33.785   2.2575   59.376   4.5630   58.094   1.9429 1.281944 4.959441 
1 1 1    2   20   22 o  122.552   2.0741  144.695   3.9955  160.207   9.3683  141.247   4.4174  126.318   3.7082  118.787   1.8594 7.531113 4.148289 
1 1 1    2   20   23 o   40.696   3.1259   0.0000   0.0000  ?   ?    16.618   2.5443  ?   ?    40.696   3.1259      ?      ? 
1 1 1    2   20   24 o   66.222   1.9532   44.267   2.4183   43.141   4.2293   44.814   2.9478   65.559   3.2255   66.885   2.2036 -1.325935 3.906416 
1 1 1    2   20   25 o   93.851   1.9635   88.775   3.6690   81.983   5.3010   95.019   5.0833   90.372   2.9329   97.330   2.6114 -6.958557 3.926967 
1 1 1    2   20   26 o   85.587   1.8181   72.029   2.9245   77.740   5.1880   69.369   3.5407   87.980   2.9484   83.194   2.1280 4.785835 3.636134 
1 1 1    2   20   27 o   79.010   2.1879   63.178   2.9226   62.120   6.0228   63.504   3.3425   78.444   3.8389   79.576   2.1002 -1.132263 4.375852 
1 1 1    2   20   28 o   37.078   3.1487   14.445   2.1374   12.650   3.7609   15.302   2.5977   35.198   5.3426   38.959   3.3339 -3.760979 6.297472 
1 1 1    2   20   29 o   72.190   2.1947   52.590   2.6975   52.653   5.5243   52.571   3.0911   72.038   3.8343   72.342   2.1364 -0.3043060 4.389323 
1 1 1    2   20   30 o   30.677   3.6414   9.9818   2.0035   9.6052   3.5645   10.156   2.4224   29.778   6.1907   31.576   3.8359 -1.797710 7.282807 
1 1 1    2   20   31 f   49.053   2.4327   24.462   2.2886   24.742   3.8283   24.306   2.8549   49.140   3.8953   48.965   2.9152 0.1749001 4.865390 
1 1 1    2   20   32 o   39.416   2.8479   16.130   2.1729   15.607   3.5114   16.455   2.7661   38.733   4.5328   40.100   3.4490 -1.367130 5.695757 
1 1 1    2   20   33 o   16.827   4.7012   2.1796   2.3342   2.4334   3.3778   1.9476   3.2292   17.254   6.7506   16.401   6.5449 0.8533726 9.402482 
1 1 1    2   20   34 o   33.559   4.0691   12.205   2.6171   13.818   4.2224   11.199   3.3350   34.868   6.2845   32.250   5.1706 2.617702 8.138117 
1 1 1    2   20   35 o   38.229   3.9838   16.125   3.0445   15.997   4.3579   16.247   4.2551   38.019   5.7313   38.439   5.5348 -0.4208069 7.967548 
1 1 1    2   20   36 o   21.644   5.3382   5.4289   2.9392   7.9745   4.3039   3.2038   4.0237   24.977   7.7849   18.311   7.3062 6.665577 10.67640 
1 1 1    2   21    0 o  252.250   3.9331  637.961   19.821  637.033   27.936  638.903   28.127  252.066   5.5473  252.433   5.5772 0.000000 0.000000 
1 1 1    2   21    1 o  148.977   2.0124  220.035   5.8586  212.901   7.4686  231.448   9.4463  145.875   2.5599  152.079   3.1057 -6.203369 4.024756 
1 1 1    2   21    2 o  189.133   2.3254  357.508   8.6976  354.710   11.451  361.323   13.371  188.271   3.0412  189.995   3.5188 -1.724106 4.650879 
1 1 1    2   21    3 o  146.960   1.9126  216.770   5.6023  227.163   7.7347  205.302   8.1253  150.681   2.5666  143.239   2.8363 7.441650 3.825172 
1 1 1    2   21    4 o  114.516   1.6855  130.997   3.8344  129.503   5.1205  132.903   5.7856  113.777   2.2502  115.255   2.5099 -1.477959 3.370929 
1 1 1    2   21    5 o   78.777   1.7854   62.646   2.6984   64.133   3.3909   60.079   4.4558   80.069   2.1175   77.485   2.8753 2.583740 3.570856 
1 1 1    2   21    6 o  174.980   2.6503  306.791   9.1024  307.853   11.801  305.232   14.302  175.374   3.3646  174.585   4.0959 0.7883301 5.300618 
1 1 1    2   21    7 o  154.417   2.7141  233.478   8.2313  266.313   13.232  212.748   10.513  163.064   4.0572  145.769   3.6061 17.29492 5.428151 
1 1 1    2   21    8 o  112.144   1.6084  125.879   3.6032  124.872   5.2138  126.799   4.9854  111.713   2.3335  112.575   2.2142 -0.8619919 3.216870 
1 1 1    2   21    9 o  186.436   2.4646  346.400   9.1601  328.358   12.364  368.350   13.638  181.086   3.4140  191.786   3.5555 -10.70004 4.929152 
1 1 1    2   21   10 o   85.488   1.6431   72.953   2.8039   66.957   3.8704   79.576   4.0678   81.799   2.3658   89.177   2.2807 -7.377869 3.286124 
1 1 1    2   21   11 o  149.063   1.9384  223.219   5.7239  216.365   8.6420  228.576   7.6399  147.006   2.9393  151.121   2.5277 -4.114944 3.876745 
1 1 1    2   21   12 o  153.293   1.8990  233.525   5.5741  241.104   9.4185  229.440   6.9152  155.171   3.0349  151.415   2.2835 3.755966 3.798022 
1 1 1    2   21   13 o  100.895   1.9914  102.510   3.5723  100.648   6.8286  103.212   4.1916  100.231   3.4064  101.559   2.0636 -1.328094 3.982737 
1 1 1    2   21   14 o  225.275   2.7332  505.738   12.089  524.652   19.162  493.233   15.581  228.702   4.1893  221.849   3.5116 6.852661 5.466434 
1 1 1    2   21   15 o  249.912   3.2976  619.259   14.632  644.018   28.421  610.331   17.067  253.046   5.6158  246.779   3.4580 6.266861 6.595126 
1 1 1    2   21   16 o  127.830   1.9495  165.561   4.5212  159.092   8.3146  168.277   5.3873  125.995   3.2996  129.666   2.0774 -3.671127 3.899079 
1 1 1    2   21   17 f  105.514   1.6698  112.148   3.4615  107.650   5.3697  115.346   4.5278  103.680   2.5895  107.348   2.1089 -3.667885 3.339652 
1 1 1    2   21   18 o  141.858   2.2526  204.548   5.9674  193.771   10.381  209.867   7.2929  138.962   3.7350  144.754   2.5191 -5.792114 4.505121 
1 1 1    2   21   19 o  129.378   2.0432  167.531   4.3551  168.150   9.3637  167.360   4.9196  129.451   3.6167  129.306   1.9023 0.1443787 4.086484 
1 1 1    2   21   20 o  132.525   2.2060  171.889   5.1904  185.294   10.170  167.168   6.0357  135.855   3.7429  129.194   2.3359 6.661026 4.412001 
1 1 1    2   21   21 o   38.217   3.7194   13.163   2.4128   17.798   5.2988   11.950   2.7101   41.944   6.3166   34.491   3.9287 7.452824 7.438707 
1 1 1    2   21   22 o  133.833   2.2070  180.957   5.1081  177.228   10.179  182.212   5.9054  132.791   3.8328  134.875   2.1892 -2.083694 4.414000 
1 1 1    2   21   23 o   49.045   3.8846   21.718   2.5004   27.951   7.5520   20.950   2.6499   52.386   7.2080   45.703   2.8990 6.683506 7.769148 
1 1 1    2   21   24 o   66.273   2.0564   44.373   2.5188   43.313   4.5014   44.856   3.0392   65.646   3.4286   66.900   2.2715 -1.254395 4.112720 
1 1 1    2   21   25 o  163.048   2.3249  266.345   7.5687  250.669   10.357  284.312   11.088  157.918   3.2791  168.178   3.2966 -10.25925 4.649736 
1 1 1    2   21   26 o   79.419   1.8532   63.696   2.7858   62.177   4.7566   64.488   3.4369   78.641   3.0242   80.197   2.1428 -1.555130 3.706419 
1 1 1    2   21   27 o  108.895   1.8501  119.077   3.9642  119.705   6.1946  118.642   5.1588  109.090   2.8392  108.700   2.3730 0.3899841 3.700282 
1 1 1    2   21   28 o  103.068   1.7844  105.509   3.4619  110.815   6.0844  102.968   4.2098  104.863   2.9011  101.272   2.0785 3.591057 3.568819 
1 1 1    2   21   29 o   43.207   2.9638   18.974   2.1645   19.175   4.4804   18.913   2.4722   43.128   5.1944   43.287   2.8555 -0.1598129 5.927509 
1 1 1    2   21   30 o   40.568   2.6836   16.763   2.0664   17.031   3.5373   16.624   2.5461   40.675   4.3482   40.462   3.1463 0.2133179 5.367119 
1 1 1    2   21   31 o   59.172   2.1104   36.123   2.4170   33.382   3.8593   37.893   3.1003   57.160   3.3758   61.184   2.5335 -4.023918 4.220777 
1 1 1    2   21   32 o   33.218   4.3670   13.447   2.4070   9.6404   4.6664   14.826   2.8096   28.529   7.9089   37.907   3.7058 -9.378677 8.734020 
1 1 1    2   21   33 o   54.728   2.4364   30.998   2.6560   28.612   3.8178   33.236   3.6974   52.588   3.6300   56.867   3.2509 -4.279541 4.872899 
1 1 1    2   21   34 o   40.684   3.8210   18.052   3.0815   21.303   4.4825   15.139   4.2432   44.368   5.0515   36.999   5.7342 7.369282 7.641943 
1 1 1    2   21   35 o   57.988   2.9249   35.830   3.3912   36.002   4.8564   35.666   4.7376   58.086   4.1804   57.890   4.0919 0.1952896 5.849705 
1 1 1    2   22    0 o  127.493   2.3792  162.813   6.0543  169.333   8.7106  156.720   8.4210  129.965   3.3561  125.020   3.3733 0.000000 0.000000 
1 1 1    2   22    1 o  232.281   2.7940  539.519   12.810  535.495   16.781  545.140   19.831  231.270   3.6279  233.292   4.2503 -2.021622 5.588073 
1 1 1    2   22    2 o  236.596   2.8234  560.126   13.208  557.444   17.393  563.779   20.299  235.953   3.6856  237.238   4.2782 -1.284775 5.646828 
1 1 1    2   22    3 o   89.725   1.7332   81.703   3.0499   73.777   4.6643   87.624   4.0311   85.862   2.7161   93.587   2.1537 -7.724030 3.466364 
1 1 1    2   22    4 o  126.771   1.7602  161.177   4.4273  163.851   5.9265  157.800   6.6597  127.969   2.3156  125.573   2.6517 2.396111 3.520478 
1 1 1    2   22    5 o  224.414   3.3006  483.072   13.800  564.375   25.301  448.639   16.465  237.194   5.3333  211.635   3.8900 25.55965 6.601246 
1 1 1    2   22    6 o  227.954   3.3053  517.758   14.660  507.592   18.599  534.437   23.823  225.079   4.1316  230.828   5.1603 -5.749527 6.610527 
1 1 1    2   22    7 o  202.463   2.9840  414.068   11.969  381.064   17.748  441.595   16.209  194.969   4.5515  209.956   3.8601 -14.98694 5.967953 
1 1 1    2   22    8 o  301.403   3.8159  911.808   23.001  915.228   32.720  908.468   32.340  301.957   5.4180  300.849   5.3748 1.108215 7.631718 
1 1 1    2   22    9 o  170.378   2.6403  285.758   8.5756  307.475   14.765  274.704   10.535  175.132   4.2154  165.624   3.1803 9.507156 5.280526 
1 1 1    2   22   10 o  172.235   2.4083  301.438   7.9918  280.423   12.952  314.357   10.155  167.275   3.8716  177.195   2.8656 -9.919586 4.816695 
1 1 1    2   22   11 o  174.041   2.4788  299.026   7.9728  315.096   14.524  292.096   9.5382  177.278   4.0965  170.804   2.7922 6.473495 4.957568 
1 1 1    2   22   12 o  100.250   1.7722  101.665   3.3925   96.983   5.6528  104.300   4.2413   98.411   2.8720  102.090   2.0772 -3.679070 3.544493 
1 1 1    2   22   13 o   68.499   1.6111   48.098   2.1073   42.900   3.4421   51.214   2.6652   65.457   2.6293   71.541   1.8627 -6.084404 3.222219 
1 1 1    2   22   14 f  154.108   2.1332  237.855   6.5735  231.183   9.2338  244.712   9.3602  151.915   3.0391  156.301   2.9943 -4.385574 4.266398 
1 1 1    2   22   15 o  189.340   3.4685  377.820   10.967  328.236   22.253  393.726   12.604  180.462   6.1656  198.218   3.1792 -17.75511 6.937023 
1 1 1    2   22   16 f  120.477   1.7024  146.863   3.9530  139.429   6.4390  151.360   5.0078  117.983   2.7288  122.972   2.0362 -4.989296 3.404749 
1 1 1    2   22   17 o  198.170   2.3496  393.700   8.9810  394.204   14.810  393.406   11.295  198.198   3.7362  198.143   2.8501 0.5569458E-01 4.699206 
1 1 1    2   22   18 o   75.378   2.2778   59.244   2.8631   52.861   5.8681   61.239   3.2800   72.546   4.0444   78.209   2.0969 -5.662689 4.555677 
1 1 1    2   22   19 o   69.224   2.3571   49.313   2.5720   46.050   5.7591   50.126   2.8745   67.689   4.2541   70.759   2.0312 -3.070175 4.714180 
1 1 1    2   22   20 o   76.834   2.3160   61.685   2.8374   55.155   6.1857   63.425   3.1931   74.076   4.1752   79.593   2.0059 -5.516418 4.632084 
1 1 1    2   22   21 o   42.180   3.7609   16.976   2.6098   19.746   5.8125   16.277   2.9208   44.107   6.5890   40.253   3.6281 3.854538 7.521865 
1 1 1    2   22   22 o  111.655   2.8575  120.361   3.8663  131.857   12.342  119.110   4.0712  114.239   5.4017  109.070   1.8663 5.168610 5.715005 
1 1 1    2   22   23 o  116.997   3.0449  132.623   5.5372  146.629   13.154  129.607   6.1044  120.324   5.4660  113.670   2.6851 6.653915 6.089896 
1 1 1    2   22   24 o  135.426   1.8958  185.927   4.9466  176.692   8.0654  191.494   6.2628  132.637   3.0404  138.214   2.2656 -5.577255 3.791700 
1 1 1    2   22   25 o   62.237   2.2328   37.289   2.6164   43.857   4.7022   34.343   3.1488   65.990   3.5628   58.484   2.6921 7.506340 4.465510 
1 1 1    2   22   26 o   87.225   1.8573   77.558   3.1923   67.510   4.7292   85.968   4.3267   81.915   2.8867   92.534   2.3379 -10.61933 3.714654 
1 1 1    2   22   27 o   21.645   4.7487   4.9780   2.3310   3.0055   3.8024   6.1656   2.9504   19.296   7.2576   23.994   6.1261 -4.697990 9.497477 
1 1 1    2   22   28 o   63.109   2.0020   38.293   2.2991   44.739   4.3974   35.867   2.6971   66.494   3.3066   59.725   2.2580 6.769207 4.004015 
1 1 1    2   22   29 o   18.534   4.6022   2.7239   2.1331   5.4077   3.5173   1.1624   2.6828   22.404   7.0486   14.665   5.9192 7.739416 9.204372 
1 1 1    2   22   30 o   12.486   3.9510  -0.8475   1.9920  -4.0729   3.8185   0.3584   2.3349   12.249   5.8028   12.723   5.3638 -0.4741755 7.902093 
1 1 1    2   22   31 o   49.370   2.3197   25.586   2.1760   22.588   3.5701   27.358   2.7448   46.817   3.8128   51.924   2.6431 -5.107517 4.639371 
1 1 1    2   22   32 o   39.948   3.0006   16.671   2.3969   17.066   3.4222   16.292   3.3582   40.415   4.2338   39.480   4.2530 0.9350319 6.001111 
1 1 1    2   22   33 o   27.624   4.2841   8.9600   2.4292   4.7953   3.4849   12.896   3.3880   20.584   7.0378   34.664   4.8869 -14.07998 8.568144 
1 1 1    2   22   34 o   23.290   6.0038   6.5201   3.5150   6.4848   4.2830   6.5929   6.1516   23.080   7.8022   23.500   9.1273 -0.4195957 12.00752 
1 1 1    2   22   35 o   41.158   3.7650   18.859   3.0963   19.427   4.4973   18.348   4.2693   41.691   5.3937   40.625   5.2544 1.065163 7.530007 
1 1 1    2   23    0 o  116.988   2.3019  137.173   5.3716  145.615   7.6981  129.162   7.4991  120.508   3.1990  113.469   3.3107 0.000000 0.000000 
1 1 1    2   23    1 f   71.896   1.5912   51.484   2.2820   55.010   3.3810   48.534   3.0926   74.146   2.2800   69.646   2.2202 4.499886 3.182397 
1 1 1    2   23    2 o  259.111   3.7166  658.125   18.340  625.465   22.457  723.541   31.782  249.793   4.4951  268.428   5.9200 -18.63524 7.433192 
1 1 1    2   23    3 o  229.670   2.7731  526.325   12.532  516.850   16.251  540.225   19.683  227.166   3.5769  232.173   4.2388 -5.007095 5.546300 
1 1 1    2   23    4 o  114.901   2.1283  130.084   4.6843  125.213   5.7889  139.324   7.9729  111.851   2.5877  117.950   3.3798 -6.099052 4.256663 
1 1 1    2   23    5 o  237.277   3.0537  564.174   14.487  573.718   20.798  555.178   20.191  239.222   4.3470  235.333   4.2899 3.889191 6.107381 
1 1 1    2   23    6 o  159.511   2.2135  254.712   7.0604  250.436   9.8796  259.175   10.094  158.143   3.1236  160.878   3.1371 -2.734756 4.427004 
1 1 1    2   23    7 o   95.065   1.9933   91.159   3.7302   86.320   5.7247   94.730   4.9176   92.845   3.0829   97.285   2.5274 -4.439819 3.986510 
1 1 1    2   23    8 o   64.033   1.5225   40.761   1.9349   38.986   2.5591   43.129   2.9564   62.419   2.0499   65.648   2.2517 -3.228218 3.045027 
1 1 1    2   23    9 o  184.398   3.0328  341.160   11.177  336.849   16.050  345.219   15.574  183.255   4.3791  185.541   4.1970 -2.285797 6.065569 
1 1 1    2   23   10 o  100.341   1.6155  101.521   3.2176   89.703   4.6378  112.487   4.4676   94.663   2.4496  106.020   2.1070 -11.35641 3.231094 
1 1 1    2   23   11 o   78.375   1.6181   61.991   2.4986   58.253   3.8140   64.802   3.3071   76.281   2.5000   80.469   2.0549 -4.188095 3.236115 
1 1 1    2   23   12 o  233.701   3.3888  549.592   15.502  543.034   24.511  553.963   20.013  232.433   5.2727  234.970   4.2585 -2.536835 6.777608 
1 1 1    2   23   13 o  154.115   2.2394  241.238   6.6308  225.856   10.837  250.442   8.3831  150.088   3.6103  158.142   2.6505 -8.053665 4.478750 
1 1 1    2   23   14 o  147.347   2.9140   0.0000   0.0000  ?   ?   217.505   8.5875  ?   ?   147.347   2.9140      ?      ? 
1 1 1    2   23   15 o   79.524   2.0065   66.199   2.7258   57.871   5.3664   69.095   3.1644   75.960   3.5323   83.088   1.9043 -7.127151 4.012932 
1 1 1    2   23   16 o  162.333   2.5071  264.554   8.0302  265.556   10.540  263.168   12.398  162.743   3.2381  161.923   3.8284 0.8191071 5.014218 
1 1 1    2   23   17 o  152.764   2.3966  235.591   7.2752  211.273   10.492  258.107   10.096  145.090   3.6158  160.437   3.1465 -15.34755 4.793228 
1 1 1    2   23   18 o   91.618   2.1323   86.147   3.2334   80.596   6.7832   87.779   3.6782   89.595   3.7855   93.640   1.9640 -4.044777 4.264637 
1 1 1    2   23   19 o   32.695   4.5606   12.890   2.0153   8.3808   5.3420   13.639   2.1761   28.508   8.6310   36.882   2.9501 -8.374157 9.121250 
1 1 1    2   23   20 o   70.470   2.4710   49.555   2.5220   50.336   6.4191   49.412   2.7426   70.693   4.5401   70.247   1.9521 0.4464417 4.941950 
1 1 1    2   23   21 o  114.336   2.2140  130.481   4.2015  132.451   8.9637  129.927   4.7563  114.776   3.9049  113.897   2.0880 0.8787003 4.428066 
1 1 1    2   23   22 o   77.418   3.2842   60.199   2.8187   60.838   9.7262   60.141   2.9451   77.346   6.2875   77.490   1.9003 -0.1443558 6.568369 
1 1 1    2   23   23 o   87.318   3.0352   76.444   3.4029   77.503   9.9692   76.304   3.6203   87.371   5.7051   87.264   2.0743 0.1071472 6.070483 
1 1 1    2   23   24 o   92.865   1.7980   87.121   3.1296   84.887   5.4462   88.223   3.8240   91.911   2.9627   93.820   2.0380 -1.908295 3.595989 
1 1 1    2   23   25 o   63.664   2.1734   41.603   2.5927   38.468   4.4479   43.217   3.1908   61.730   3.6027   65.598   2.4321 -3.867470 4.346796 
1 1 1    2   23   26 o   27.818   4.8601   8.6295   2.2498   6.6903   5.4418   9.0293   2.4709   25.794   8.7945   29.842   4.1400 -4.047827 9.720227 
1 1 1    2   23   27 o   60.748   2.1548   35.928   2.4298   40.852   4.4602   33.850   2.8975   63.505   3.5117   57.991   2.4982 5.514412 4.309625 
1 1 1    2   23   28 f   41.235   3.3628   17.237   2.4868   18.225   4.7536   16.865   2.9179   41.764   5.6911   40.706   3.5841 1.057091 6.725671 
1 1 1    2   23   29 o   35.100   3.0652   12.054   2.0750   15.244   3.5559   10.408   2.5551   38.363   4.6345   31.837   4.0127 6.526489 6.130327 
1 1 1    2   23   30 o   54.080   2.5213   30.429   2.3955   29.008   4.6092   30.955   2.8039   52.873   4.3588   55.287   2.5357 -2.413139 5.042699 
1 1 1    2   23   31 o   33.418   3.7437   10.638   2.2330   15.027   4.5423   9.2388   2.5642   37.107   6.1205   29.729   4.3127 7.378111 7.487319 
1 1 1    2   23   32 o   57.733   2.3618   34.350   2.7219   35.071   3.9896   33.723   3.7230   58.253   3.4244   57.213   3.2537 1.040161 4.723628 
1 1 1    2   23   33 o   26.054   5.0172   8.2633   2.6714   7.5220   4.2479   8.7482   3.4358   24.743   7.7386   27.366   6.3876 -2.623241 10.03432 
1 1 1    2   23   34 o   29.116   5.9480   10.074   3.5119   7.4467   4.2515   15.718   6.2309   24.214   7.7646   34.019   9.0124 -9.805580 11.89590 
1 1 1    2   24    0 o  124.153   2.3465  154.084   5.7920  149.459   7.7870  159.812   8.6654  122.083   3.1941  126.223   3.4382 0.000000 0.000000 
1 1 1    2   24    1 o   72.469   1.9580   51.947   2.7905   55.918   4.4311   49.338   3.5922   74.731   2.9647   70.207   2.5583 4.523590 3.915931 
1 1 1    2   24    2 o  154.956   2.0427  238.345   6.1926  230.903   7.9136  250.100   9.9462  151.880   2.6052  158.032   3.1469 -6.151779 4.085348 
1 1 1    2   24    3 o  187.680   2.4795  351.687   9.2827  368.595   13.741  337.495   12.590  191.808   3.5821  183.552   3.4294 8.255630 4.959026 
1 1 1    2   24    4 o  201.384   2.6141  404.121   10.483  429.960   15.730  383.475   14.061  207.132   3.7972  195.637   3.5937 11.49512 5.228111 
1 1 1    2   24    5 o  140.752   2.2817  197.953   6.2955  200.807   9.9777  196.065   8.1147  141.571   3.5239  139.933   2.8995 1.638275 4.563454 
1 1 1    2   24    6 o  120.242   2.2479  146.517   5.2155  138.102   8.4545  151.688   6.6267  117.394   3.6009  123.090   2.6918 -5.695465 4.495811 
1 1 1    2   24    7 o   98.895   1.9670   96.714   3.8090  103.734   6.1287   92.296   4.8621  101.772   3.0110   96.018   2.5318 5.753296 3.933986 
1 1 1    2   24    8 o  106.352   2.2164  114.715   4.4687  108.776   7.5479  117.920   5.5449  104.175   3.6227  108.528   2.5546 -4.353310 4.432847 
1 1 1    2   24    9 o   95.659   1.8877   89.301   3.4867   83.297   4.3317  100.350   5.8763   91.221   2.3743  100.096   2.9353 -8.875557 3.775356 
1 1 1    2   24   10 o  111.887   1.8261  127.741   3.9700  114.018   6.2152  137.199   5.1598  106.695   2.9126  117.079   2.2036 -10.38398 3.652265 
1 1 1    2   24   11 o  160.156   2.4273  257.624   7.7404  228.150   10.884  287.788   11.011  150.849   3.6075  169.463   3.2487 -18.61432 4.854667 
1 1 1    2   24   12 o  130.314   1.9395  170.003   5.0528  163.375   7.0673  176.934   7.2268  127.715   2.7668  132.913   2.7186 -5.197685 3.878929 
1 1 1    2   24   13 o  114.346   1.8807  129.318   4.2737  115.262   5.6796  147.664   6.4887  107.275   2.6472  121.418   2.6720 -14.14356 3.761327 
1 1 1    2   24   14 f  153.108   2.6009   0.0000   0.0000  ?   ?   234.820   7.9644  ?   ?   153.108   2.6009      ?      ? 
1 1 1    2   24   15 o   52.179   2.2245   27.432   2.1201   26.964   3.8762   27.632   2.5324   51.832   3.7392   52.526   2.4106 -0.6945229 4.448909 
1 1 1    2   24   16 o   70.394   1.8582   50.650   2.5390   44.980   3.9785   54.546   3.2978   66.984   2.9698   73.804   2.2342 -6.819656 3.716310 
1 1 1    2   24   17 o   79.403   1.7754   63.719   2.6585   61.463   4.5601   64.881   3.2721   78.304   2.9118   80.502   2.0323 -2.197250 3.550881 
1 1 1    2   24   18 o  111.055   2.0482   0.0000   0.0000  ?   ?   123.495   4.5492  ?   ?   111.055   2.0482      ?      ? 
1 1 1    2   24   19 o   71.639   2.6401   54.358   2.9664   47.109   6.5496   56.229   3.3272   68.358   4.7907   74.921   2.2205 -6.562912 5.280275 
1 1 1    2   24   20 o   47.993   3.4025   22.197   2.4213   24.797   6.1196   21.714   2.6365   49.455   6.1871   46.531   2.8330 2.923553 6.804899 
1 1 1    2   24   21 o   47.087   3.4725   20.557   2.2558   25.073   6.3477   19.904   2.4134   49.632   6.3948   44.542   2.7091 5.089783 6.944963 
1 1 1    2   24   22 f  110.226   2.2355  117.273   3.9463  130.206   9.0287  114.218   4.3876  113.685   3.9709  106.767   2.0548 6.918404 4.471049 
1 1 1    2   24   23 o   43.638   5.0459   18.114   2.5914   22.349   8.3961   17.668   2.7245   45.365   9.5540   41.911   3.2503 3.453640 10.09172 
1 1 1    2   24   24 o   34.282   3.6869   12.964   2.1504   10.428   3.9449   14.037   2.5650   31.258   6.5235   37.305   3.4378 -6.047117 7.373886 
1 1 1    2   24   25 o   89.606   1.8339   82.880   3.0891   74.071   5.2147   87.642   3.8343   85.750   3.0407   93.461   2.0513 -7.711380 3.667884 
1 1 1    2   24   26 o   52.837   2.3873   26.444   2.3383   33.115   4.3773   23.780   2.7660   57.113   3.8321   48.561   2.8480 8.551472 4.774534 
1 1 1    2   24   27 o   43.192   2.7376   18.848   2.1885   19.499   3.9504   18.560   2.6288   43.569   4.5335   42.815   3.0699 0.7538223 5.475116 
1 1 1    2   24   28 o   35.096   3.8066   13.411   2.4989   11.469   3.9315   14.727   3.2368   32.374   6.2965   37.817   4.2796 -5.442623 7.613216 
1 1 1    2   24   29 o   31.344   3.6278   10.147   2.0795   11.420   3.7051   9.5612   2.5125   32.268   5.9656   30.419   4.1298 1.849548 7.255616 
1 1 1    2   24   30 o   67.113   2.2450   45.813   2.6370   46.783   5.1967   45.476   3.0603   67.207   3.8662   67.020   2.2831 0.1877441 4.489969 
1 1 1    2   24   31 o   27.552   4.6191   9.1743   2.2236   7.2321   4.8129   9.7013   2.5072   24.645   8.2708   30.458   4.1157 -5.813789 9.238257 
1 1 1    2   24   32 f   19.558   5.0549   3.9531   2.6047   2.6685   3.5248   5.4985   3.8661   17.429   6.8746   21.686   7.4127 -4.257536 10.10981 
1 1 1    2   24   33 o   27.113   5.2227   9.3091   2.9970   6.8435   4.3074   11.623   4.1726   23.297   7.8243   30.929   6.9199 -7.631937 10.44533 
1 1 1    2   24   34 o   29.796   5.8648   12.796   3.6695   14.048   4.4570   10.161   6.4650   33.655   6.8593   25.938   9.5150 7.717543 11.72967 
1 1 1    2   25    0 o  100.485   2.8173  100.849   5.0356   99.966   5.9031  103.209   9.6495   99.814   2.9628  101.155   4.7926 0.000000 0.000000 
1 1 1    2   25    1 o   90.338   1.7426   81.614   3.1459   83.561   4.5624   79.849   4.3436   91.363   2.4968   89.313   2.4317 2.049881 3.485280 
1 1 1    2   25    2 f  155.790   2.3454  239.908   6.7428  234.895   8.0616  251.582   12.302  153.172   2.6316  158.408   3.8830 -5.236191 4.690727 
1 1 1    2   25    3 o  179.266   2.3968  320.691   8.5640  337.328   12.758  307.047   11.554  183.471   3.4768  175.061   3.3000 8.410309 4.793585 
1 1 1    2   25    4 o  185.664   2.4804  345.181   9.2048  337.741   12.752  353.275   13.300  183.581   3.4731  187.747   3.5421 -4.166321 4.960755 
1 1 1    2   25    5 o  111.365   2.1105  122.134   4.5595  132.598   7.5470  116.119   5.7218  115.040   3.2802  107.690   2.6566 7.349815 4.221031 
1 1 1    2   25    6 f  151.294   3.1078  227.090   7.9426  234.618   16.600  224.855   9.0451  152.762   5.4334  149.827   3.0185 2.934402 6.215596 
1 1 1    2   25    7 o  174.759   2.3690  305.799   8.2765  297.697   11.498  314.512   11.924  172.360   3.3353  177.158   3.3652 -4.797684 4.738079 
1 1 1    2   25    8 o  112.380   2.2376  125.728   4.7454  128.984   8.2556  124.121   5.7991  113.424   3.6393  111.336   2.6044 2.088745 4.475133 
1 1 1    2   25    9 f  126.423   1.9395  162.509   4.7902  147.377   7.4248  173.298   6.2694  121.281   3.0610  131.565   2.3826 -10.28407 3.878977 
1 1 1    2   25   10 o  149.960   2.3051  226.611   6.8755  208.017   9.9733  243.452   9.4914  144.044   3.4619  155.875   3.0445 -11.83124 4.610208 
1 1 1    2   25   11 o  116.319   2.0100  136.238   4.6437  118.230   6.5847  154.054   6.5499  108.619   3.0311  124.019   2.6407 -15.40011 4.020051 
1 1 1    2   25   12 o  151.659   2.2422  234.522   6.5344  215.599   10.618  246.058   8.2904  146.592   3.6215  156.725   2.6449 -10.13277 4.484477 
1 1 1    2   25   13 o  160.132   2.2624  256.750   7.2332  262.836   10.591  251.430   9.9022  161.899   3.2709  158.366   3.1264 3.533203 4.524722 
1 1 1    2   25   14 o  117.831   3.0810  150.613   6.0401  119.451   11.996  161.195   6.9908  108.833   5.5113  126.828   2.7560 -17.99507 6.162007 
1 1 1    2   25   15 f  158.089   2.3458  253.287   7.0459  242.207   11.872  259.312   8.7544  155.312   3.8220  160.865   2.7211 -5.552551 4.691665 
1 1 1    2   25   16 o  197.247   2.7662  397.550   10.546  362.614   16.853  420.033   13.520  189.876   4.4379  204.619   3.3036 -14.74350 5.532501 
1 1 1    2   25   17 f   63.784   2.8821   41.874   2.6939   39.492   6.6297   42.346   2.9483   62.550   5.2995   65.018   2.2673 -2.467472 5.764136 
1 1 1    2   25   18 o  129.516   2.3480  171.262   5.4168  162.046   10.220  174.862   6.3878  126.933   4.0258  132.099   2.4178 -5.165741 4.696042 
1 1 1    2   25   19 o   84.793   2.4782   78.117   3.2008   63.249   7.2010   81.778   3.5732   79.221   4.5449   90.364   1.9771 -11.14386 4.956329 
1 1 1    2   25   20 o  112.273   2.3140  129.454   4.5149  120.960   8.8196  132.471   5.2557  109.585   4.0241  114.961   2.2859 -5.376587 4.628033 
1 1 1    2   25   21 o   55.014   4.4093   31.514   2.4872   30.023   9.1699   31.632   2.5841   53.856   8.5133   56.171   2.3002 -2.314266 8.818534 
1 1 1    2   25   22 o   64.981   2.8506   43.138   2.9153   41.755   6.5920   43.475   3.2504   64.140   5.1388   65.822   2.4691 -1.681595 5.701199 
1 1 1    2   25   23 o   94.895   2.0933   0.0000   0.0000  ?   ?    90.339   3.9728  ?   ?    94.895   2.0933      ?      ? 
1 1 1    2   25   24 o   42.211   2.8700   17.979   2.2060   18.227   4.0801   17.877   2.6224   42.302   4.8226   42.119   3.1131 0.1835251 5.740057 
1 1 1    2   25   25 o   48.547   3.4877   26.932   2.4696   20.079   5.6876   28.524   2.7416   43.868   6.4826   53.226   2.5754 -9.358398 6.975477 
1 1 1    2   25   26 o   67.988   2.4208   46.918   3.2915   47.623   4.6872   46.232   4.6231   68.492   3.4217   67.483   3.4254 1.008179 4.841629 
1 1 1    2   25   27 o   23.948   4.7355   5.9601   2.1108   7.0442   4.3132   5.6186   2.4204   25.152   7.7840   22.744   5.3953 2.408274 9.471045 
1 1 1    2   25   28 o   19.281   4.7278   3.7636   2.1465   3.7542   3.7138   3.7682   2.6304   19.707   7.2133   18.855   6.1136 0.8521633 9.455615 
1 1 1    2   25   29 f   45.965   2.5907   21.006   2.1923   23.838   4.0752   19.853   2.6007   47.820   4.2610   44.110   2.9479 3.709190 5.181328 
1 1 1    2   25   30 o   33.315   3.6633   10.490   2.1878   15.273   4.4363   8.9534   2.5149   37.405   5.9302   29.226   4.3026 8.178942 7.326631 
1 1 1    2   25   31 o   31.640   4.7681   11.981   2.5747   10.851   5.2571   12.338   2.9531   29.157   8.4979   34.124   4.3270 -4.967251 9.536119 
1 1 1    2   25   32 o   50.416   3.0121   26.371   2.9973   22.361   3.8879   32.246   4.7057   45.828   4.2419   55.005   4.2775 -9.177017 6.024185 
1 1 1    2   25   33 o   39.379   4.0641   17.731   2.9910   12.162   4.0812   24.192   4.3962   31.674   6.6538   47.083   4.6686 -15.40924 8.128294 
1 1 1    2   26    0 o  143.073   3.0970  205.433   8.2697  205.054   10.050  206.226   14.554  142.985   3.5190  143.161   5.0973 0.000000 0.000000 
1 1 1    2   26    1 o   87.826   1.6680   76.361   2.8858   81.983   4.5541   72.589   3.7304   90.491   2.5163   85.161   2.1902 5.330017 3.336001 
1 1 1    2   26    2 o  149.301   2.3153  221.408   6.3747  218.383   7.6303  228.399   11.600  147.684   2.5833  150.917   3.8430 -3.233047 4.630582 
1 1 1    2   26    3 o   94.849   1.7994   89.372   3.2987   87.413   4.1393   92.781   5.4605   93.450   2.2147   96.248   2.8367 -2.797890 3.598853 
1 1 1    2   26    4 o  166.463   2.3547  281.688   7.5989  295.491   9.7625  260.469   12.104  171.761   2.8419  161.165   3.7552 10.59564 4.709359 
1 1 1    2   26    5 o  147.410   2.2699  215.163   6.1073  211.519   7.2479  224.086   11.342  145.344   2.4934  149.475   3.7938 -4.130569 4.539813 
1 1 1    2   26    6 o   96.485   2.0787   92.113   3.8896   88.770   4.8909   97.866   6.4158   94.151   2.5974   98.818   3.2463 -4.666870 4.157475 
1 1 1    2   26    7 o   74.114   1.9526   54.983   2.8933   56.457   4.1568   53.598   4.0297   75.077   2.7684   73.151   2.7544 1.925163 3.905169 
1 1 1    2   26    8 o   90.811   2.4274   80.707   4.2261   89.507   7.2282   76.136   5.2093   94.453   3.8263   87.169   2.9880 7.284569 4.854825 
1 1 1    2   26    9 o  120.627   2.1902  144.613   4.6556  148.462   9.1247  143.258   5.4132  121.637   3.7508  119.616   2.2627 2.020912 4.380437 
1 1 1    2   26   10 o   60.517   1.6919   37.060   2.0216   33.769   3.0290   39.703   2.7146   58.061   2.6085   62.974   2.1554 -4.912647 3.383761 
1 1 1    2   26   11 f  132.919   2.0067  176.792   5.3302  167.708   7.3910  186.638   7.6942  129.365   2.8566  136.474   2.8189 -7.109573 4.013323 
1 1 1    2   26   12 o  108.923   1.7583  120.086   3.7814  109.473   5.6673  128.601   5.0766  104.522   2.7111  113.323   2.2399 -8.800751 3.516662 
1 1 1    2   26   13 o  157.157   2.2544  246.910   7.0615  256.616   10.509  238.919   9.5351  159.950   3.2850  154.364   3.0885 5.586655 4.508886 
1 1 1    2   26   14 o  110.205   1.7877  122.394   3.9043  103.296   5.5171  141.553   5.5260  101.527   2.7170  118.884   2.3241 -17.35712 3.575455 
1 1 1    2   26   15 o  117.213   3.2037   0.0000   0.0000  ?   ?   137.837   7.5104  ?   ?   117.213   3.2037      ?      ? 
1 1 1    2   26   16 o   92.601   1.8173   86.773   3.2707   82.314   5.2154   89.663   4.1990   90.595   2.8784   94.608   2.2192 -4.013611 3.634570 
1 1 1    2   26   17 o   67.515   2.7842   45.249   2.5402   46.634   7.0482   45.043   2.7233   67.965   5.1851   67.065   2.0303 0.9006577 5.568452 
1 1 1    2   26   18 o   60.709   2.9972   36.712   2.9350   37.830   6.5296   36.429   3.2856   61.153   5.3388   60.265   2.7260 0.8875198 5.994433 
1 1 1    2   26   19 o   53.840   3.2693   29.049   2.3020   29.562   6.6061   28.978   2.4559   53.912   6.1267   53.768   2.2838 0.1443558 6.538524 
1 1 1    2   26   20 o   54.732   3.3385   29.421   2.4224   31.482   6.9249   29.134   2.5858   55.567   6.2312   53.897   2.3988 1.669281 6.676970 
1 1 1    2   26   21 o  122.494   2.3782  156.350   5.2191  138.881   9.5802  163.722   6.2237  117.261   4.0850  127.726   2.4363 -10.46489 4.756322 
1 1 1    2   26   22 o   69.846   2.7096   50.445   2.8659   47.553   6.7594   51.079   3.1644   68.351   4.9446   71.341   2.2178 -2.990425 5.419185 
1 1 1    2   26   23 o   75.177   1.9922   57.219   2.7554   56.019   4.9665   57.753   3.3119   74.507   3.3329   75.847   2.1833 -1.339783 3.984335 
1 1 1    2   26   24 o   56.148   2.3610   33.215   2.3985   28.642   4.2892   35.295   2.8931   53.069   4.0412   59.227   2.4424 -6.157387 4.721916 
1 1 1    2   26   25 o   55.656   2.9732   32.834   2.5531   29.840   5.8032   33.553   2.8431   53.615   5.4120   57.698   2.4638 -4.083054 5.946378 
1 1 1    2   26   26 o   25.772   4.7097   7.0516   2.4494   9.6934   3.8484   5.2527   3.1757   29.575   6.6656   21.969   6.6554 7.606482 9.419372 
1 1 1    2   26   27 o   35.457   3.4240   12.278   2.1478   15.074   4.3298   11.365   2.4735   37.642   5.7513   33.271   3.7172 4.370743 6.848016 
1 1 1    2   26   28 o   16.487   4.4721   1.1033   2.0421   4.8626   3.7077  -0.5337   2.4467   21.173   7.2591   11.801   5.2255 9.372342 8.944250 
1 1 1    2   26   29 o   30.544   3.8225   10.101   2.0798   10.346   3.8090   9.9966   2.4826   30.100   6.5115   30.988   4.0056 -0.8883476 7.644921 
1 1 1    2   26   30 o   16.919   4.8456   1.5018   2.1921   4.4222   4.6396   0.6624   2.4873   20.633   7.9446   13.204   5.5499 7.429316 9.691104 
1 1 1    2   26   31 o   32.576   4.8589   11.265   2.6324   15.033   5.7673   10.274   2.9585   34.275   8.4547   30.877   4.7909 3.398466 9.717749 
1 1 1    2   26   32 o   22.653   5.0397   6.4554   2.5944   4.9786   4.1628   7.3933   3.3174   20.613   7.6251   24.692   6.5919 -4.079435 10.07947 
1 1 1    2   27    0 o  180.055   3.6962  317.812   12.172  306.283   14.429  346.268   22.669  174.702   4.1348  185.407   6.1280 0.000000 0.000000 
1 1 1    2   27    1 o  101.988   1.7330  104.265   3.5081  105.094   4.6911  103.212   5.2839  102.457   2.2893  101.519   2.6024 0.9383698 3.466057 
1 1 1    2   27    2 o  102.391   1.6900  105.132   3.4554  110.232   4.8411   99.836   4.9335  104.931   2.3068   99.851   2.4704 5.079224 3.379977 
1 1 1    2   27    3 o  138.749   1.9656  192.327   5.3467  190.268   6.8913  195.442   8.4746  137.842   2.4997  139.657   3.0341 -1.815659 3.931182 
1 1 1    2   27    4 o  134.628   2.2889  180.325   5.9817  176.206   7.5543  187.249   9.7942  132.619   2.8481  136.637   3.5840 -4.018082 4.577872 
1 1 1    2   27    5 o   81.042   2.9187   66.209   4.1128   65.417   8.1467   66.480   4.7646   80.633   5.0517   81.452   2.9248 -0.8181839 5.837315 
1 1 1    2   27    6 o   93.272   1.9142   87.117   3.5700   85.011   4.9896   89.326   5.1101   92.117   2.7083   94.426   2.7059 -2.308815 3.828414 
1 1 1    2   27    7 o  137.328   2.9068   0.0000   0.0000  ?   ?   188.992   7.9835  ?   ?   137.328   2.9068      ?      ? 
1 1 1    2   27    8 o   89.762   2.5437   82.487   4.4502   72.163   6.8557   90.005   5.8502   84.770   4.0437   94.755   3.0870 -9.984482 5.087350 
1 1 1    2   27    9 o   74.055   2.7274   58.212   3.5037   48.611   6.6490   61.903   4.1225   69.505   4.7831   78.605   2.6223 -9.099533 5.454768 
1 1 1    2   27   10 o   62.677   2.9895   39.836   3.1934   38.800   6.4906   40.167   3.6681   62.051   5.2301   63.303   2.8972 -1.251228 5.978920 
1 1 1    2   27   11 o   94.780   1.7264   90.521   3.2524   83.072   4.7366   97.167   4.4738   91.057   2.6009   98.502   2.2709 -7.444649 3.452777 
1 1 1    2   27   12 o  119.150   2.0097  145.840   4.6138  127.542   7.3294  157.850   5.9378  112.763   3.2499  125.537   2.3650 -12.77436 4.019341 
1 1 1    2   27   13 f  116.697   2.0489  139.588   4.5501  126.091   7.5159  147.396   5.7167  112.093   3.3526  121.301   2.3564 -9.208481 4.097831 
1 1 1    2   27   14 o   81.160   1.8363   65.480   2.8207   67.698   4.8871   64.372   3.4541   82.152   2.9744   80.167   2.1543 1.984863 3.672626 
1 1 1    2   27   15 o   89.396   2.4649   0.0000   0.0000  ?   ?    80.088   4.4070  ?   ?    89.396   2.4649      ?      ? 
1 1 1    2   27   16 o   96.669   2.4292   95.596   3.9001   90.753   8.1704   97.025   4.4384   94.932   4.3033   98.407   2.2551 -3.474609 4.858368 
1 1 1    2   27   17 o   90.165   2.4814   88.611   3.4065   71.252   7.6514   92.902   3.8043   84.028   4.5529   96.303   1.9752 -12.27538 4.962897 
1 1 1    2   27   18 o  109.420   2.6826   0.0000   0.0000  ?   ?   120.129   5.8705  ?   ?   109.420   2.6826      ?      ? 
1 1 1    2   27   19 o   52.933   3.4634   26.637   2.5717   30.900   7.0086   25.974   2.7645   55.000   6.3715   50.865   2.7175 4.134853 6.926802 
1 1 1    2   27   20 o  111.490   3.0995  119.972   4.3152  133.711   13.339  118.366   4.5604  114.343   5.8329  108.637   2.0989 5.706619 6.199093 
1 1 1    2   27   21 o   67.796   2.9847   51.699   2.7931   39.578   6.9622   54.025   3.0493   62.205   5.5962   73.386   2.0775 -11.18095 5.969355 
1 1 1    2   27   22 o   60.233   3.0682   38.254   2.6689   34.857   6.6047   38.917   2.9178   58.231   5.6711   62.235   2.3441 -4.004417 6.136470 
1 1 1    2   27   23 o   26.008   4.3512   6.1023   2.1523   11.484   3.9764   3.8720   2.5597   32.716   6.3020   19.300   6.0013 13.41561 8.702339 
1 1 1    2   27   24 o   40.530   2.8240   17.462   2.1098   14.861   3.6301   18.789   2.5927   37.974   4.7798   43.086   3.0087 -5.112000 5.647925 
1 1 1    2   27   25 o   43.361   2.9018   18.905   2.3772   20.565   4.1725   18.108   2.8925   44.568   4.6810   42.155   3.4308 2.413208 5.803661 
1 1 1    2   27   26 o   14.666   4.3885   0.6046   2.1940  -0.5534   3.6787   1.2439   2.7334   14.575   6.4366   14.756   5.9671 -0.1805983 8.777040 
1 1 1    2   27   27 o   56.320   2.2821   31.388   2.4679   36.348   4.2338   28.835   3.0372   59.435   3.5617   53.205   2.8543 6.229595 4.564263 
1 1 1    2   27   28 o   40.660   2.9463   17.510   2.2034   16.568   3.9151   17.946   2.6656   39.492   4.9568   41.827   3.1865 -2.335300 5.892651 
1 1 1    2   27   29 o   40.422   3.0727   16.923   2.4108   18.805   3.9923   15.844   3.0245   41.932   4.7605   38.913   3.8863 3.018940 6.145333 
1 1 1    2   27   30 o   23.670   5.0963   6.5781   2.3214   6.4241   5.3001   6.6147   2.5822   23.192   8.5990   24.147   5.4725 -0.9543629 10.19266 
1 1 1    2   27   31 o   30.331   5.0748   11.034   2.6711   11.535   5.7159   10.894   3.0213   29.016   8.9570   31.646   4.7735 -2.630247 10.14960 
1 1 1    2   28    0 o   66.010   3.5596   46.212   3.8192   47.682   4.3623   41.386   7.9037   68.788   3.1855   63.232   6.3668 0.000000 0.000000 
1 1 1    2   28    1 o  108.058   1.7994  117.235   3.8602  119.379   5.1817  114.562   5.7866  109.183   2.3729  106.934   2.7057 2.248337 3.598839 
1 1 1    2   28    2 o  173.985   2.4960  300.901   8.1615  311.741   14.347  295.715   9.9236  176.189   4.0715  171.781   2.8885 4.408417 4.992035 
1 1 1    2   28    3 o  141.870   2.3123  202.476   6.5397  188.620   9.3994  215.477   9.1046  137.131   3.4272  146.609   3.1051 -9.477692 4.624609 
1 1 1    2   28    4 o  132.769   1.9350  171.318   4.9179  159.488   6.0375  194.643   8.4780  126.193   2.3922  139.344   3.0421 -13.15070 3.869993 
1 1 1    2   28    5 o   49.914   3.4255   25.531   3.2403   23.582   5.4331   26.608   4.0367   48.354   5.6181   51.475   3.9211 -3.121334 6.851093 
1 1 1    2   28    6 o  140.682   2.3987  197.459   6.5727  203.303   10.645  193.857   8.3559  142.306   3.7401  139.057   3.0045 3.249115 4.797399 
1 1 1    2   28    7 o  200.860   3.0518  407.888   12.022  393.170   18.768  418.129   15.656  197.659   4.7475  204.060   3.8361 -6.400864 6.103654 
1 1 1    2   28    8 o   83.648   2.5395   72.011   3.4903   67.083   7.3864   73.428   3.9603   81.670   4.5221   85.626   2.3126 -3.955315 5.079097 
1 1 1    2   28    9 o   90.063   2.6885   82.899   4.6376   76.135   7.5886   86.931   5.8589   87.020   4.3603   93.106   3.1464 -6.085617 5.376941 
1 1 1    2   28   10 o   58.389   3.7520   34.810   4.1579   32.966   6.9981   35.817   5.1692   57.097   6.1283   59.680   4.3307 -2.583122 7.504068 
1 1 1    2   28   11 o   53.855   1.9642   28.376   2.0852   22.771   2.7354   36.151   3.2219   47.656   2.8700   60.055   2.6824 -12.39963 3.928397 
1 1 1    2   28   12 o   79.332   1.9646   62.829   3.1061   55.846   4.2534   70.808   4.5466   74.624   2.8499   84.039   2.7050 -9.415771 3.929245 
1 1 1    2   28   13 o   92.638   1.9705   88.947   3.4997   74.178   5.5329   98.797   4.5185   85.969   3.2180   99.306   2.2750 -13.33633 3.940935 
1 1 1    2   28   14 o   72.668   2.2228   53.015   3.2289   53.532   4.5079   52.471   4.6272   73.037   3.0861   72.299   3.2000 0.7374954 4.445694 
1 1 1    2   28   15 o   38.147   6.1347   13.437   3.0262   17.771   9.6623   12.966   3.1865   40.436   11.437   35.858   4.4433 4.578941 12.26938 
1 1 1    2   28   16 o   66.428   3.2350   48.665   2.6829   39.402   7.6473   49.966   2.8650   62.236   6.1438   70.620   2.0285 -8.383617 6.469957 
1 1 1    2   28   17 o   78.998   2.6164   61.384   2.9538   64.940   7.7128   60.772   3.1976   80.121   4.8132   77.874   2.0531 2.246925 5.232789 
1 1 1    2   28   18 o   72.362   2.1389   0.0000   0.0000  ?   ?    52.499   3.0955  ?   ?    72.362   2.1389      ?      ? 
1 1 1    2   28   19 o   46.115   3.8708   20.312   2.1949   23.609   6.9542   19.948   2.3132   47.675   7.2933   44.554   2.5959 3.121723 7.741531 
1 1 1    2   28   20 o   77.835   3.4934   63.588   3.0799   59.342   10.135   64.020   3.2328   75.779   6.6875   79.890   2.0233 -4.111298 6.986880 
1 1 1    2   28   21 o   46.863   4.0513   25.854   2.3901   19.013   6.2140   27.042   2.5893   41.876   7.7082   51.849   2.4970 -9.972961 8.102562 
1 1 1    2   28   22 o   39.473   4.2588   15.035   2.3889   18.617   6.1938   14.410   2.5893   41.229   7.7954   37.717   3.4325 3.512409 8.517674 
1 1 1    2   28   23 o   72.043   2.0107   51.424   2.7812   56.275   4.7262   48.854   3.4399   74.489   3.1724   69.597   2.4713 4.892845 4.021371 
1 1 1    2   28   24 o   33.337   5.5927   9.8413   2.3859   16.485   7.9613   9.1857   2.5008   36.792   10.373   29.883   4.1843 6.908371 11.18544 
1 1 1    2   28   25 o   27.992   4.3478   8.9026   2.2749   7.5070   4.0142   9.5628   2.7611   25.666   7.4082   30.319   4.5534 -4.653177 8.695639 
1 1 1    2   28   26 o   71.921   2.3339   53.711   3.0628   51.277   5.5474   54.779   3.6735   70.357   3.9423   73.485   2.4995 -3.127350 4.667860 
1 1 1    2   28   27 o   26.456   4.3759   7.8004   2.1597   8.2814   3.8282   7.5758   2.6157   26.641   7.0671   26.271   5.1624 0.3708725 8.751764 
1 1 1    2   28   28 o   42.202   2.9243   19.076   2.2548   17.823   4.0323   19.646   2.7197   40.721   4.9512   43.683   3.1131 -2.961899 5.848521 
1 1 1    2   28   29 o   20.797   4.6884   5.4267   2.5619  -1.8424   5.4395   7.4988   2.9041   16.011   7.3621   25.584   5.8072 -9.573664 9.376800 
1 1 1    2   28   30 o   49.178   3.9300   27.455   3.6764   25.335   6.0283   28.711   4.6388   46.738   6.4490   51.618   4.4934 -4.879936 7.860082 
1 1 1    2   29    0 o  123.903   3.2224  154.587   7.9382  170.417   11.370  139.531   11.088  130.149   4.3788  117.656   4.7287 0.000000 0.000000 
1 1 1    2   29    1 f  136.684   1.8174  187.171   4.9680  184.705   7.0159  189.651   7.0357  135.779   2.5836  137.588   2.5568 -1.808640 3.634846 
1 1 1    2   29    2 o   50.691   2.2391   25.818   2.2636   24.991   3.2960   26.556   3.1143   49.914   3.3017   51.467   3.0255 -1.552528 4.478251 
1 1 1    2   29    3 o   72.467   2.1588   52.816   3.0254   53.308   3.8289   51.998   4.9360   72.942   2.6246   71.991   3.4282 0.9511566 4.317532 
1 1 1    2   29    4 o   68.998   1.7381   47.362   2.3877   51.053   3.5913   44.437   3.1965   71.388   2.5154   66.607   2.3995 4.780640 3.476294 
1 1 1    2   29    5 o   86.602   2.0470   74.102   3.5185   66.377   4.6426   84.527   5.3932   81.378   2.8525   91.826   2.9367 -10.44812 4.094003 
1 1 1    2   29    6 o   70.811   3.0876   53.117   3.9118   44.144   7.0564   57.098   4.7001   66.166   5.3323   75.456   3.1145 -9.290314 6.175251 
1 1 1    2   29    7 o   67.213   3.9332   48.733   3.5877   41.392   9.4065   49.983   3.8810   63.809   7.3708   70.617   2.7479 -6.808159 7.866394 
1 1 1    2   29    8 f  167.043   3.3374  293.022   8.9724  260.836   19.273  301.927   10.138  160.567   6.0017  173.520   2.9213 -12.95306 6.674861 
1 1 1    2   29    9 o  161.934   2.5993  267.129   7.7444  253.940   13.853  273.125   9.3402  158.832   4.3610  165.036   2.8298 -6.203979 5.198620 
1 1 1    2   29   10 o  100.732   2.5614  105.647   4.2996   95.218   8.8406  108.878   4.9207   97.223   4.5466  104.241   2.3603 -7.018417 5.122716 
1 1 1    2   29   11 o   77.853   2.8942   61.459   3.4608   60.205   8.1075   61.738   3.8270   77.216   5.2499   78.491   2.4378 -1.275398 5.788330 
1 1 1    2   29   12 o   88.960   2.3341   67.585   3.7932   51.796   4.4027  113.058   7.4719   71.841   3.0642  106.078   3.5219 -34.23707 4.668271 
1 1 1    2   29   13 o   82.243   2.0494   68.054   3.3622   63.545   4.8094   72.364   4.7022   79.559   3.0226   84.927   2.7684 -5.368004 4.098748 
1 1 1    2   29   14 o   95.020   1.9602   91.850   3.6735   79.577   5.4114  102.339   5.0028   89.019   3.0395  101.022   2.4761 -12.00309 3.920390 
1 1 1    2   29   15 o   71.428   3.9221   52.062   3.5742   51.413   10.455   52.148   3.8034   70.764   7.3873   72.091   2.6379 -1.326576 7.844168 
1 1 1    2   29   16 f   87.899   2.9671   82.843   4.7739   64.689   8.1035   92.492   5.9080   79.873   5.0727   95.926   3.0794 -16.05299 5.934280 
1 1 1    2   29   17 o   44.158   4.9429   23.437   2.8703   16.485   7.1877   24.757   3.1308   38.728   9.3682   49.588   3.1568 -10.86009 9.885807 
1 1 1    2   29   18 o   82.172   2.6335   68.566   2.9248   67.703   8.0153   68.698   3.1414   81.568   4.9133   82.776   1.8975 -1.208115 5.266977 
1 1 1    2   29   19 o   49.471   3.4404   25.953   2.3942   23.509   6.1005   26.398   2.6030   47.698   6.3949   51.244   2.5398 -3.546349 6.880845 
1 1 1    2   29   20 o   54.928   3.4287   35.145   2.5180   25.236   6.3711   36.980   2.7412   49.202   6.4744   60.654   2.2597 -11.45224 6.857368 
1 1 1    2   29   21 o   79.230   2.5756   63.789   3.4350   63.671   7.1360   63.824   3.9190   78.852   4.5250   79.607   2.4614 -0.7554550 5.151108 
1 1 1    2   29   22 o   76.550   2.5764   65.150   3.1235   50.780   6.5739   69.340   3.5498   70.114   4.6880   82.986   2.1388 -12.87222 5.152833 
1 1 1    2   29   23 o   32.525   3.8651   11.353   2.3331   10.965   3.8921   11.570   2.9149   31.565   6.3883   33.484   4.3527 -1.918825 7.730237 
1 1 1    2   29   24 o   17.990   4.8566   2.0327   2.1021   4.9428   4.4731   1.2078   2.3815   21.956   7.9282   14.024   5.6115 7.931873 9.713140 
1 1 1    2   29   25 o   29.997   4.0276   9.8619   2.1209   9.7738   4.0074   9.8962   2.4997   29.126   6.9636   30.868   4.0491 -1.741791 8.055181 
1 1 1    2   29   26 o   34.165   3.6041   12.827   2.0842   12.042   3.9933   13.121   2.4435   32.640   6.3436   35.690   3.4232 -3.050690 7.208295 
1 1 1    2   29   27 o   35.553   3.6629   13.660   2.5641   13.825   3.9896   13.543   3.3469   35.496   5.6199   35.609   4.6994 -0.1134949 7.325793 
1 1 1    2   29   28 o   22.635   4.9550   5.7774   2.4849   8.1486   3.9053   4.1644   3.2210   25.909   7.2526   19.361   6.7534 6.548056 9.909970 
1 1 1    2   29   29 o   44.305   4.2768   23.027   3.0827   21.112   6.0933   23.686   3.5738   41.219   7.6777   47.391   3.7706 -6.172661 8.553607 
1 1 1    2   30    0 f  113.380   3.2223  130.094   6.5193  130.727   7.6857  128.468   12.310  114.083   3.3750  112.677   5.4901 0.000000 0.000000 
1 1 1    2   30    1 o  123.324   1.9612  154.077   4.7803  138.993   7.1051  166.552   6.4615  117.723   3.0177  128.925   2.5059 -11.20174 3.922495 
1 1 1    2   30    2 o  106.622   1.7316  113.926   3.6915  112.850   5.2678  114.964   5.1747  106.125   2.4819  107.120   2.4154 -0.9954147 3.463191 
1 1 1    2   30    3 f  159.859   2.3273  255.271   7.4129  243.481   9.9777  269.795   11.075  155.774   3.2026  163.945   3.3776 -8.170715 4.654552 
1 1 1    2   30    4 o  112.799   2.0386  125.192   4.5407  113.372   5.8792  142.665   7.1483  106.338   2.7644  119.260   2.9969 -12.92237 4.077189 
1 1 1    2   30    5 o   89.983   2.6116   80.228   4.4313   84.725   7.7714   78.061   5.3942   91.758   4.2347   88.208   3.0577 3.550323 5.223218 
1 1 1    2   30    6 o  105.222   2.5582  108.164   5.0047  119.519   9.1094  103.255   5.9897  108.986   4.1791  101.457   2.9518 7.529251 5.116498 
1 1 1    2   30    7 f  112.490   2.5242  129.300   5.1073  122.042   9.4776  132.270   6.0629  110.112   4.3036  114.867   2.6391 -4.755035 5.048351 
1 1 1    2   30    8 o  107.379   2.4964  119.702   4.6011  108.178   9.0737  123.691   5.3384  103.656   4.3768  111.102   2.4025 -7.446274 4.992837 
1 1 1    2   30    9 o   94.171   2.7184   90.090   4.5240   87.199   8.6919   91.164   5.2982   93.000   4.6731   95.342   2.7785 -2.341911 5.436719 
1 1 1    2   30   10 o   99.179   2.5792   99.600   4.1674   97.698   9.0389  100.113   4.6963   98.415   4.5922   99.943   2.3495 -1.527672 5.158365 
1 1 1    2   30   11 o  122.988   2.5614  157.467   5.3952  141.749   10.659  162.880   6.2556  118.523   4.4968  127.453   2.4541 -8.929604 5.122848 
1 1 1    2   30   12 o  109.005   3.5472  128.557   5.8674  107.366   13.352  133.629   6.5319  102.624   6.5053  115.386   2.8304 -12.76168 7.094378 
1 1 1    2   30   13 f   67.941   2.0968   47.755   2.7586   39.113   4.2179   54.215   3.6467   62.364   3.3816   73.519   2.4801 -11.15484 4.193601 
1 1 1    2   30   14 o  114.260   3.7163  148.555   7.3404   96.367   12.821  174.003   8.9529   97.023   6.6073  131.497   3.4042 -34.47348 7.432686 
1 1 1    2   30   15 o   85.253   3.6372   64.122   3.7622   87.287   12.565   61.840   3.9431   92.029   6.8269   78.476   2.5123 13.55291 7.274458 
1 1 1    2   30   16 o  110.033   2.7850   0.0000   0.0000  ?   ?   121.760   6.1289  ?   ?   110.033   2.7850      ?      ? 
1 1 1    2   30   17 o   48.617   4.5519   28.130   2.3761   20.654   7.3882   28.992   2.5094   43.502   8.7993   53.732   2.3351 -10.22995 9.103876 
1 1 1    2   30   18 o   51.005   3.5974   24.599   2.4933   29.601   7.0944   23.894   2.6632   53.301   6.6551   48.710   2.7337 4.590797 7.194722 
1 1 1    2   30   19 o   44.049   5.9411   26.012   2.5959   15.449   9.4896   26.866   2.6988   36.455   11.591   51.643   2.6130 -15.18763 11.88219 
1 1 1    2   30   20 o   26.998   4.6836   10.197   2.1585   1.1541   6.2703   11.412   2.2990   20.473   8.7170   33.524   3.4289 -13.05151 9.367154 
1 1 1    2   30   21 o   88.545   2.2469   0.0000   0.0000  ?   ?    79.028   3.9791  ?   ?    88.545   2.2469      ?      ? 
1 1 1    2   30   22 o   27.821   4.3530   9.1696   2.2440   6.3728   4.0874   10.376   2.6847   23.939   7.6069   31.703   4.2342 -7.763235 8.705988 
1 1 1    2   30   23 o   42.955   3.7715   17.248   2.8422   24.574   5.9595   15.091   3.2336   47.743   6.2412   38.167   4.2361 9.575974 7.543038 
1 1 1    2   30   24 o   21.121   4.9388   4.1823   2.0906   6.8502   4.5075   3.4511   2.3598   24.310   8.0040   17.932   5.7882 6.377768 9.877641 
1 1 1    2   30   25 o   34.382   4.5947   13.519   3.0436   11.791   4.5859   14.879   4.0688   31.629   7.3779   37.135   5.4785 -5.505871 9.189468 
1 1 1    2   30   26 o   22.974   4.9349   5.9363   3.1225   10.826   4.0384  -1.3326   4.9239   30.293   6.8286   15.654   7.1263 14.63933 9.869856 
1 1 1    2   30   27 o   30.411   4.3666   10.677   2.5475   10.678   3.8570   10.677   3.3928   30.139   6.5804   30.683   5.7415 -0.5434284 8.733103 
1 1 1    2   30   28 o   36.438   4.0466   13.833   2.7660   19.936   4.8574   10.904   3.3649   42.035   5.7778   30.840   5.6673 11.19514 8.093279 
1 1 1    2   31    0 o   22.292   7.0368   6.8600   3.1556   5.9496   3.8491   8.7266   5.5113   20.164   9.0248   24.419   10.799 0.000000 0.000000 
1 1 1    2   31    1 o  158.635   2.4450  249.425   7.2044  261.580   12.986  244.020   8.6593  161.271   4.0261  155.998   2.7754 5.272568 4.890043 
1 1 1    2   31    2 o   93.041   1.7499   86.790   3.2543   83.378   4.6035   90.198   4.6010   91.208   2.5236   94.873   2.4248 -3.665253 3.499776 
1 1 1    2   31    3 o   96.485   2.3730   93.991   4.5533   84.887   6.5572  102.468   6.3276   91.923   3.5667  101.048   3.1310 -9.124474 4.745986 
1 1 1    2   31    4 o   98.745   2.1282   95.524   4.1499   83.303   5.3766  113.534   6.5268   91.123   2.9502  106.367   3.0681 -15.24341 4.256350 
1 1 1    2   31    5 o  128.466   2.5781  168.022   6.3851  157.458   10.351  174.510   8.1124  125.070   4.1382  131.862   3.0761 -6.791969 5.156268 
1 1 1    2   31    6 o  118.239   2.3942  139.585   5.0048  142.331   9.7391  138.599   5.8340  118.897   4.0956  117.581   2.4809 1.316200 4.788397 
1 1 1    2   31    7 o  115.415   2.4763   0.0000   0.0000  ?   ?   133.560   5.7159  ?   ?   115.415   2.4763      ?      ? 
1 1 1    2   31    8 o  101.041   2.4740  100.528   4.2154  106.650   8.8851   98.750   4.7886  102.839   4.3199   99.243   2.4126 3.596710 4.947921 
1 1 1    2   31    9 o  102.404   2.8613   0.0000   0.0000  ?   ?   105.261   5.8603  ?   ?   102.404   2.8613      ?      ? 
1 1 1    2   31   10 o  160.461   2.8064   0.0000   0.0000  ?   ?   258.455   9.0065  ?   ?   160.461   2.8064      ?      ? 
1 1 1    2   31   11 o  101.077   2.6869  108.940   4.9465   87.249   8.5494  119.854   6.0646   92.896   4.6016  109.259   2.7753 -16.36327 5.373755 
1 1 1    2   31   12 o   68.486   3.3873   53.028   3.3008   39.782   7.8854   55.842   3.6346   62.371   6.3214   74.602   2.4360 -12.23153 6.774558 
1 1 1    2   31   13 o   33.043   5.3975   9.5096   2.6587   15.552   7.0982   8.5235   2.8674   37.587   9.4459   28.499   5.2257 9.088444 10.79509 
1 1 1    2   31   14 o   38.557   5.0006   14.990   2.0890   16.564   7.3938   14.854   2.1777   38.686   9.5915   38.428   2.8335 0.2582550 10.00125 
1 1 1    2   31   15 o  111.790   3.3474  126.192   5.6677  128.468   13.608  125.714   6.2342  111.787   6.0864  111.794   2.7883 -0.6530762E-02 6.694721 
1 1 1    2   31   16 o   47.309   4.5501   27.595   2.4934   18.564   6.9648   28.923   2.6704   40.989   8.7529   53.629   2.4897 -12.63985 9.100134 
1 1 1    2   31   17 o   22.630   5.6058   4.7561   2.3986   3.9649   6.9376   4.8635   2.5562   23.935   9.5774   21.326   5.8287 2.608927 11.21166 
1 1 1    2   31   18 o   19.707   4.3285   4.7805   1.9873  -8.8369   6.6873   6.0996   2.0813   15.374   7.3983   24.041   4.4954 -8.666954 8.656997 
1 1 1    2   31   19 o   37.038   5.6222   21.374   2.4280   5.8210   9.2274   22.531   2.5167   26.859   10.924   47.218   2.6650 -20.35949 11.24431 
1 1 1    2   31   20 o   34.186   5.6292   15.706   2.2024   8.4089   8.7031   16.205   2.2765   28.382   10.893   39.990   2.8463 -11.60755 11.25840 
1 1 1    2   31   21 o   39.132   5.7258   18.705   2.5564   15.731   8.6072   18.993   2.6772   35.082   11.024   43.182   3.0999 -8.099709 11.45167 
1 1 1    2   31   22 o   37.189   4.9816   17.176   2.9352   12.562   6.1551   18.534   3.3394   32.036   9.1495   42.342   3.9433 -10.30568 9.963106 
1 1 1    2   31   23 o   28.010   5.0806   9.8723   2.7170   6.2463   5.7881   10.897   3.0771   23.902   8.9613   32.119   4.7902 -8.216885 10.16126 
1 1 1    2   31   24 o   18.428   4.8691   3.3256   2.5296  -0.3710   4.7873   4.7576   2.9796   16.322   7.2589   20.535   6.4916 -4.212435 9.738218 
1 1 1    2   31   25 o   35.590   4.5520   16.391   2.7688   10.107   4.9324   19.282   3.3457   28.302   8.2257   42.878   3.9013 -14.57681 9.104011 
1 1 1    2   31   26 o   35.310   4.2771   13.783   2.7743   15.413   4.8783   13.003   3.3729   35.943   7.0370   34.676   4.8635 1.267658 8.554117 
1 1 1    2   31   27 o   14.160   4.5367  -1.4307   2.4071   2.0362   4.7659  -2.6181   2.7890   17.798   7.5896   10.521   4.9725 7.277000 9.073480 
1 1 1    2   32    0 o  112.937   2.5473  128.340   5.7028  128.584   7.6443  128.034   8.5638  113.098   3.3862  112.777   3.8063 0.000000 0.000000 
1 1 1    2   32    1 o   85.133   2.1015   71.076   3.3743   77.794   5.9613   67.910   4.0931   87.973   3.3882   82.292   2.4869 5.680481 4.202919 
1 1 1    2   32    2 o   78.773   2.0639   62.436   3.1305   61.751   5.1664   62.833   3.9352   78.389   3.2954   79.156   2.4857 -0.7669754 4.127747 
1 1 1    2   32    3 o  104.561   2.1644  109.081   4.5114  100.121   6.0977  119.918   6.7057   99.849   3.0534  109.273   3.0683 -9.424194 4.328762 
1 1 1    2   32    4 o   85.660   2.2367   72.419   3.7982   62.634   5.0061   85.693   5.8305   78.960   3.1700   92.360   3.1564 -13.39963 4.473465 
1 1 1    2   32    5 o   67.603   3.1071   51.411   3.3661   37.153   6.8364   55.974   3.8673   60.506   5.6494   74.700   2.5886 -14.19370 6.214217 
1 1 1    2   32    6 f   64.163   3.0517   40.465   3.3384   43.617   6.9482   39.519   3.8065   65.601   5.2958   62.725   3.0343 2.876411 6.103455 
1 1 1    2   32    7 o   80.094   2.7450   67.863   3.6625   58.766   7.4456   70.766   4.2066   76.199   4.8856   83.989   2.5043 -7.790054 5.490042 
1 1 1    2   32    8 o   33.905   5.5071   13.430   3.3253   8.7775   6.7960   14.895   3.8128   29.468   9.8281   38.343   4.9720 -8.874895 11.01417 
1 1 1    2   32    9 o  121.298   2.4306  153.659   5.3329  134.712   9.5979  162.121   6.4141  115.499   4.1550  127.096   2.5233 -11.59746 4.861157 
1 1 1    2   32   10 o   56.251   3.7525   33.957   3.1081   29.649   7.4192   34.874   3.4230   53.611   6.9195   58.891   2.9062 -5.279873 7.505019 
1 1 1    2   32   11 o   91.133   3.6247   88.371   4.8374   79.101   11.702   90.281   5.3126   87.522   6.6853   94.745   2.8036 -7.223061 7.249350 
1 1 1    2   32   12 o   94.324   2.6181   91.628   3.9477   86.891   8.6970   92.857   4.4304   92.472   4.7025   96.176   2.3033 -3.704002 5.236252 
1 1 1    2   32   13 o  111.931   2.7552  129.885   5.9626  112.585   9.3482  141.750   7.7419  105.296   4.4390  118.565   3.2649 -13.26839 5.510357 
1 1 1    2   32   14 o   65.334   2.5063   0.0000   0.0000  ?   ?    42.936   3.2749  ?   ?    65.334   2.5063      ?      ? 
1 1 1    2   32   15 o   33.444   4.3748   15.671   1.9147   6.8520   4.9432   17.228   2.0768   25.518   8.3819   41.370   2.5100 -15.85256 8.749689 
1 1 1    2   32   16 o   24.786   5.5027   6.3746   1.9448   1.9043   8.7670   6.6060   1.9945   24.099   10.286   25.474   3.9149 -1.374788 11.00546 
1 1 1    2   32   17 o   46.316   4.2451   22.946   2.3315   22.554   6.9973   22.995   2.4728   44.909   8.0853   47.724   2.5907 -2.814468 8.490191 
1 1 1    2   32   18 o   39.811   5.7984   23.926   2.5747   9.6495   9.2338   25.129   2.6810   29.782   11.281   49.840   2.6896 -20.05822 11.59689 
1 1 1    2   32   19 o   86.783   2.8045   84.606   4.2641   60.856   7.5394   95.777   5.1705   76.326   4.9389   97.239   2.6587 -20.91277 5.609029 
1 1 1    2   32   20 o   20.397   5.4543   3.4786   2.3054   4.5445   6.3195   3.3150   2.4761   22.935   9.1547   17.859   5.9323 5.075705 10.90870 
1 1 1    2   32   21 o   40.904   4.9294   21.988   2.8985   13.900   6.4057   24.070   3.2503   33.388   9.2698   48.421   3.3563 -15.03350 9.858721 
1 1 1    2   32   22 o   21.088   5.2095   4.8778   2.5474   3.5859   5.1963   5.2865   2.9228   20.556   8.2624   21.620   6.3475 -1.064741 10.41909 
1 1 1    2   32   23 o   34.209   4.2456   11.997   2.5438   15.774   5.0292   10.698   2.9489   36.696   7.1062   31.722   4.6480 4.974276 8.491290 
1 1 1    2   32   24 o   39.488   4.6471   17.800   2.9210   18.071   6.1823   17.723   3.3142   37.947   8.3707   41.028   4.0390 -3.081089 9.294213 
1 1 1    2   32   25 o   31.729   4.5772   11.081   2.5995   14.194   4.8759   9.8445   3.0726   33.972   7.3828   29.485   5.4127 4.487183 9.154396 
1 1 1    2   32   26 o   22.384   4.9689   6.4938   2.6696   3.0400   4.6517   8.1899   3.2598   18.599   7.6893   26.169   6.2956 -7.570160 9.937845 
1 1 1    2   33    0 o   26.853   9.1040   9.9587   4.8742   12.725   10.602   9.2173   5.4887   28.533   14.691   25.173   10.757 0.000000 0.000000 
1 1 1    2   33    1 o   86.524   2.4188   69.956   3.6105   86.193   7.6057   65.233   4.1022   92.422   4.1147   80.627   2.5439 11.79464 4.837575 
1 1 1    2   33    2 o   86.810   3.0830   75.767   3.8738   76.671   9.8413   75.602   4.2139   86.810   5.6683   86.811   2.4271 -0.7781982E-03 6.166067 
1 1 1    2   33    3 o   76.518   2.0622   58.716   2.7557   59.049   5.4462   58.602   3.1948   76.577   3.5560   76.460   2.0892 0.1169739 4.124339 
1 1 1    2   33    4 o   33.163   4.0744   12.147   2.4602   9.0576   4.0320   13.980   3.1053   29.121   6.9991   37.205   4.1732 -8.083380 8.148853 
1 1 1    2   33    5 o   90.511   2.4400   83.717   3.8741   79.992   7.5012   85.072   4.5242   88.956   4.2162   92.065   2.4571 -3.108322 4.879936 
1 1 1    2   33    6 o   62.232   3.1351   40.599   3.2727   36.697   6.6587   41.841   3.7579   59.962   5.5524   64.502   2.9130 -4.539677 6.270124 
1 1 1    2   33    7 o   67.037   2.9964   45.863   3.2858   44.918   7.0725   46.123   3.7105   66.344   5.3302   67.731   2.7392 -1.386505 5.992821 
1 1 1    2   33    8 o   52.929   4.0214   31.315   3.5382   23.707   6.8981   34.032   4.1216   47.788   7.2174   58.070   3.5488 -10.28181 8.042730 
1 1 1    2   33    9 o  110.736   2.4759  127.563   4.7896  115.699   9.1990  131.975   5.6100  106.842   4.3050  114.630   2.4470 -7.787773 4.951837 
1 1 1    2   33   10 o  121.321   2.4555  154.243   5.2968  135.787   9.8126  161.832   6.2923  115.728   4.2395  126.913   2.4790 -11.18455 4.911085 
1 1 1    2   33   11 o   50.686   4.0413   28.367   2.8729   23.658   7.1589   29.271   3.1366   47.469   7.5407   53.903   2.9095 -6.434341 8.082527 
1 1 1    2   33   12 o   59.254   3.3759   36.758   2.9140   34.626   7.1846   37.178   3.1880   57.742   6.2213   60.766   2.6232 -3.024200 6.751755 
1 1 1    2   33   13 o   34.551   5.2698   12.439   2.6106   13.426   6.9903   12.279   2.8142   34.365   9.7302   34.736   4.0508 -0.3713493 10.53969 
1 1 1    2   33   14 o   54.120   3.9925   35.518   2.8639   23.604   7.1084   37.826   3.1291   46.979   7.5656   61.261   2.5539 -14.28249 7.985017 
1 1 1    2   33   15 o   55.754   3.3395   35.959   3.1021   24.442   5.7994   40.575   3.6715   48.193   6.0169   63.314   2.8994 -15.12164 6.679018 
1 1 1    2   33   16 o   65.431   4.5344   53.724   3.8131   34.640   9.6111   57.289   4.1540   55.630   8.6384   75.233   2.7608 -19.60215 9.068804 
1 1 1    2   33   17 o   21.707   5.0328   5.4517   2.7358  -2.1254   6.2222   7.2675   3.0460   17.745   8.0601   25.669   6.0293 -7.924507 10.06566 
1 1 1    2   33   18 f   40.568   5.1027   23.920   2.6334   11.163   6.7765   26.189   2.8581   30.352   9.8098   50.784   2.8140 -20.43169 10.20539 
1 1 1    2   33   19 o   48.871   4.6154   31.998   3.3288   16.037   6.2277   38.383   3.9387   36.495   8.6528   61.247   3.2154 -24.75187 9.230892 
1 1 1    2   33   20 o   21.386   5.9300   4.1545   2.6309   2.5694   8.8565   4.3079   2.7553   23.014   10.084   19.757   6.2422 3.257462 11.85991 
1 1 1    2   33   21 o   41.814   3.2655   17.143   2.5345   22.270   4.7485   15.101   2.9971   45.554   5.2120   38.074   3.9358 7.480171 6.531096 
1 1 1    2   33   22 o   29.376   5.4971   12.520   2.9199   3.6315   9.0164   13.562   3.0863   22.952   10.114   35.799   4.3105 -12.84678 10.99430 
1 1 1    2   33   23 o   39.871   4.3789   18.748   3.2206   14.292   4.9477   22.025   4.2425   34.399   7.4035   45.344   4.6782 -10.94427 8.757729 
1 1 1    2   33   24 f   18.041   5.0937   3.0884   2.7666   0.5937   5.2449   4.0501   3.2565   17.133   7.6105   18.950   6.7724 -1.816565 10.18746 
1 1 1    2   33   25 o   44.925   4.3226   23.175   3.8598   20.933   5.1247   26.116   5.8677   42.533   6.0244   47.317   6.2004 -4.784607 8.645141 
1 1 1    2   34    0 o  156.613   3.7709  236.333   10.303  274.457   20.968  224.197   11.830  164.078   6.4109  149.147   3.9722 0.000000 0.000000 
1 1 1    2   34    1 o   89.469   2.4099   82.982   3.8766   75.450   7.1198   86.156   4.6218   86.328   4.1237   92.610   2.4953 -6.281792 4.819870 
1 1 1    2   34    2 o   87.905   3.1771   87.678   4.3200   63.697   9.1955   94.469   4.8936   78.840   5.8317   96.971   2.5232 -18.13103 6.354205 
1 1 1    2   34    3 o   78.834   1.9700   63.313   3.0652   54.694   4.4936   70.815   4.1919   73.706   3.0483   83.961   2.4963 -10.25491 3.940032 
1 1 1    2   34    4 o   57.472   3.3850   37.535   3.1647   26.562   6.2371   41.340   3.6726   50.840   6.1340   64.103   2.8646 -13.26285 6.769917 
1 1 1    2   34    5 o   59.209   3.0816   35.434   3.0568   35.781   6.4137   35.332   3.4771   59.169   5.4198   59.250   2.9343 -0.8098602E-01 6.163117 
1 1 1    2   34    6 o   64.428   3.0413   45.116   3.2038   36.807   6.5579   47.721   3.6718   59.968   5.4678   68.889   2.6650 -8.920376 6.082699 
1 1 1    2   34    7 o   71.073   3.0156   52.572   3.7846   48.508   7.1738   54.140   4.4549   68.855   5.2094   73.292   3.0392 -4.436722 6.031115 
1 1 1    2   34    8 o   68.859   2.7896   47.867   3.2129   48.558   6.7640   47.665   3.6512   68.906   4.9081   68.812   2.6530 0.9344482E-01 5.579254 
1 1 1    2   34    9 o   71.933   2.7882   53.201   3.2722   51.417   7.0392   53.693   3.6958   70.826   4.9694   73.039   2.5300 -2.213295 5.576323 
1 1 1    2   34   10 o   60.168   4.8724   45.577   3.8996   28.162   8.9333   49.676   4.3343   50.212   9.2418   70.124   3.0905 -19.91163 9.744811 
1 1 1    2   34   11 o   57.141   3.4910   36.957   2.9009   28.591   6.7715   38.838   3.2104   52.204   6.4856   62.078   2.5857 -9.874382 6.982093 
1 1 1    2   34   12 o   40.046   4.4543   16.436   2.5167   18.178   6.3892   16.116   2.7380   40.262   8.2189   39.830   3.4372 0.4324455 8.908673 
1 1 1    2   34   13 o   38.853   4.6675   18.401   2.5044   13.303   6.0082   19.473   2.7551   33.907   8.7892   43.800   3.1451 -9.893867 9.334966 
1 1 1    2   34   14 o   36.630   4.6719   14.771   2.4372   14.290   6.0552   14.864   2.6623   35.082   8.6689   38.179   3.4867 -3.096363 9.343777 
1 1 1    2   34   15 o   26.704   4.5988   10.051   2.2217   1.5577   5.8938   11.458   2.3986   19.946   8.4707   33.463   3.5839 -13.51760 9.197659 
1 1 1    2   34   16 o   31.118   5.7739   12.915   2.5288   5.0888   9.7838   13.475   2.6177   25.986   10.969   36.250   3.6107 -10.26363 11.54772 
1 1 1    2   34   17 o   50.469   2.7828   0.0000   0.0000  ?   ?    25.905   2.8089  ?   ?    50.469   2.7828      ?      ? 
1 1 1    2   34   18 o   26.233   6.6218   4.1896   2.4622   16.837   9.7966   3.3368   2.5438   34.649   11.800   17.818   6.0129 16.83141 13.24362 
1 1 1    2   34   19 o   30.271   5.5991   12.819   2.3251   4.3023   9.8349   13.324   2.3930   24.553   10.693   35.989   3.3246 -11.43633 11.19827 
1 1 1    2   34   20 o   23.591   6.3526   2.9913   2.4152   14.695   9.0036   2.0838   2.5071   31.790   11.271   15.391   5.8639 16.39843 12.70512 
1 1 1    2   34   21 o   32.637   4.2444   12.741   2.5172   9.8105   4.1988   14.385   3.1450   28.418   7.3386   36.857   4.2665 -8.438372 8.488716 
1 1 1    2   34   22 o   22.117   5.5883   5.7777   3.2308   3.6739   4.7048   7.6551   4.4444   19.572   7.8640   24.662   7.9419 -5.090193 11.17658 
1 1 1    2   34   23 o   31.674   5.2620   12.638   3.3381   9.3111   4.7105   15.995   4.7312   26.730   8.1072   36.619   6.7102 -9.888500 10.52394 
1 1 1    2   35    0 o   95.195   3.6347   94.348   4.7484   90.036   12.482   95.078   5.1344   93.154   6.7714   97.236   2.6445 0.000000 0.000000 
1 1 1    2   35    1 o   51.758   2.1894   27.026   2.2658   26.288   3.1654   27.801   3.2447   51.033   3.1013   52.482   3.0912 -1.448925 4.378806 
1 1 1    2   35    2 o   21.926   4.1772   4.8891   1.9775   2.6258   2.6682   7.6476   2.9456   17.104   6.1285   26.749   5.6778 -9.644615 8.354387 
1 1 1    2   35    3 o   38.853   3.2110   14.016   2.3255   11.855   2.7496   19.445   4.3586   34.154   4.0252   43.552   5.0040 -9.397530 6.422036 
1 1 1    2   35    4 o   50.623   3.2651   27.083   2.7959   24.458   5.6084   27.951   3.2253   48.632   5.7663   52.615   3.0650 -3.983627 6.530227 
1 1 1    2   35    5 o   75.105   2.5633   57.581   3.5432   56.162   6.3696   58.217   4.2638   74.225   4.2907   75.986   2.8057 -1.761002 5.126618 
1 1 1    2   35    6 f   56.870   3.0664   34.238   2.8995   30.727   5.9504   35.332   3.3203   54.553   5.4538   59.187   2.8050 -4.633915 6.132844 
1 1 1    2   35    7 o   42.369   3.9192   18.091   3.0306   19.832   5.6732   17.395   3.5850   43.477   6.5243   41.260   4.3444 2.217079 7.838375 
1 1 1    2   35    8 o   57.477   2.9960   32.631   2.8225   35.842   6.2204   31.799   3.1673   58.843   5.2856   56.110   2.8224 2.733330 5.991910 
1 1 1    2   35    9 o   25.504   4.8282   8.1745   2.5202   1.8707   5.7770   9.6561   2.8007   20.377   8.5055   30.630   4.5719 -10.25239 9.656409 
1 1 1    2   35   10 o   66.504   2.8213   47.727   3.3863   39.190   5.9727   51.771   4.1109   61.505   4.8555   71.503   2.8747 -9.997421 5.642631 
1 1 1    2   35   11 o   31.315   4.8178   13.215   2.4574   6.1185   5.7134   14.826   2.7220   24.514   8.9495   38.116   3.5708 -13.60143 9.635540 
1 1 1    2   35   12 o   18.981   5.0985   3.2829   2.3989   0.1288   5.7645   3.9436   2.6382   18.693   8.1636   19.269   6.1102 -0.5764275 10.19700 
1 1 1    2   35   13 o   58.860   4.4121   35.229   2.8298   39.634   9.9884   34.845   2.9507   59.044   8.4584   58.675   2.5144 0.3686218 8.824240 
1 1 1    2   35   14 o   64.030   4.8327   48.693   4.4922   38.272   10.334   51.121   4.9882   57.428   8.9972   70.631   3.5312 -13.20395 9.665306 
1 1 1    2   35   15 o   38.982   5.7975   23.871   2.5718   9.2402   9.5600   25.012   2.6703   28.356   11.278   49.607   2.6915 -21.25044 11.59496 
1 1 1    2   35   16 o   23.211   5.6595   5.7563   2.0286   0.6091   10.103   5.9725   2.0708   22.924   10.356   23.499   4.5692 -0.5754509 11.31906 
1 1 1    2   35   17 o   28.417   5.6816   9.4333   2.3407   8.0444   8.5432   9.5460   2.4338   26.562   10.628   30.272   4.0199 -3.710468 11.36313 
1 1 1    2   35   18 o   34.856   6.2231   11.744   2.4149   20.405   9.9053   11.197   2.4900   36.932   11.853   32.781   3.7980 4.150406 12.44623 
1 1 1    2   35   19 o   29.596   6.7926   9.7809   3.8373   16.709   8.8246   8.1654   4.2612   33.424   11.199   25.768   7.6900 7.656593 13.58527 
1 1 1    2   35   20 o   33.081   4.9701   13.095   3.1909   11.737   4.5506   14.408   4.4757   31.033   7.4213   35.129   6.6129 -4.096579 9.940126 
1 1 1    2   35   21 o   29.744   6.7555   12.111   4.1001   13.390   9.3681   11.807   4.5600   28.801   11.248   30.687   7.4861 -1.886139 13.51106 
1 1 1    2   35   22 o   28.338   6.2440   12.376   4.2412   14.275   4.8406   6.0992   8.7990   33.668   7.3899   23.009   10.067 10.65971 12.48803 
1 1 1    2   36    0 o   23.611   7.9119   6.6712   2.8172   10.801   9.9884   6.3143   2.9365   25.447   13.932   21.776   7.5035 0.000000 0.000000 
1 1 1    2   36    1 o   76.192   1.7718   58.520   2.6987   56.091   3.7827   61.036   3.8512   74.576   2.5362   77.809   2.4747 -3.233864 3.543510 
1 1 1    2   36    2 o   58.981   1.8856   34.884   2.2153   32.551   2.9735   37.794   3.3209   56.790   2.6180   61.172   2.7145 -4.381271 3.771231 
1 1 1    2   36    3 o   32.557   3.4032   10.142   2.0305   9.0710   2.3797   13.009   3.8937   29.788   3.9944   35.326   5.5110 -5.538652 6.806369 
1 1 1    2   36    4 o   43.564   3.3128   20.753   2.5321   16.951   4.6585   22.348   3.0167   40.205   5.7935   46.923   3.2145 -6.718349 6.625561 
1 1 1    2   36    5 o   33.428   4.2829   11.827   2.5077   12.347   4.7606   11.627   2.9502   33.241   7.3563   33.614   4.3883 -0.3731384 8.565814 
1 1 1    2   36    6 o   23.198   4.9900   5.8480   2.3409   5.3827   4.6811   6.0032   2.7032   22.950   8.1279   23.446   5.7913 -0.4951553 9.980072 
1 1 1    2   36    7 o   42.221   3.8401   20.706   2.5486   15.449   5.0466   22.506   2.9528   37.372   7.0105   47.070   3.1367 -9.697903 7.680180 
1 1 1    2   36    8 o   71.158   2.4204   54.904   2.9784   44.775   5.6166   58.867   3.5130   65.927   4.2597   76.390   2.2994 -10.46246 4.840700 
1 1 1    2   36    9 o   50.263   3.7967   33.437   2.6954   15.999   5.2244   39.761   3.1465   37.821   7.1669   62.705   2.5090 -24.88376 7.593331 
1 1 1    2   36   10 o   20.681   5.9941   3.2043   2.4365   0.5389   9.8413   3.3784   2.5148   23.332   10.391   18.029   5.9785 5.302963 11.98828 
1 1 1    2   36   11 o   59.069   4.3815   34.114   2.8015   41.872   10.174   33.478   2.9142   60.641   8.3886   57.497   2.5342 3.143661 8.763044 
1 1 1    2   36   12 o   31.237   6.1471   9.6762   2.3710   13.653   9.5727   9.4163   2.4472   32.319   11.605   30.154   4.0578 2.164251 12.29423 
1 1 1    2   36   13 o   59.600   4.7261   39.379   2.8483   38.726   10.398   39.432   2.9616   56.823   9.1492   62.377   2.3739 -5.554321 9.452114 
1 1 1    2   36   14 o   39.399   6.1400   19.905   2.8498   16.773   9.8157   20.193   2.9781   34.476   11.811   44.322   3.3596 -9.845840 12.27996 
1 1 1    2   36   15 o   23.434   6.2948   4.4152   2.2662   8.9141   9.8221   4.1622   2.3290   27.522   11.245   19.347   5.6618 8.174875 12.58969 
1 1 1    2   36   16 o   43.463   5.2443   0.0000   0.0000  ?   ?    20.423   4.5587  ?   ?    43.463   5.2443      ?      ? 
1 1 1    2   36   17 o   20.711   6.2653   2.4967   2.9010   7.4625   9.5408   1.9908   3.0452   25.488   10.799   15.935   6.3566 9.553315 12.53065 
1 1 1    2   36   18 o   23.018   6.5511   3.0708   3.0939   13.601   9.3745   1.7835   3.2776   30.075   11.374   15.961   6.5041 14.11424 13.10214 
1 1 1    2   36   19 f   23.494   6.5063   6.7105   3.9130   6.0039   9.4896   6.8553   4.2952   23.676   10.406   23.312   7.8132 0.3633137 13.01256 
1 1 1    2   36   20 o   22.092   5.2857   5.3219   3.1624   0.8295   4.4099   10.078   4.5376   16.246   7.1172   27.937   7.8167 -11.69120 10.57146 
1 1 1    2   37    0 o   54.135   5.9516   34.488   3.0529   30.374   9.9692   34.914   3.2070   49.562   11.583   58.708   2.7442 0.000000 0.000000 
1 1 1    2   37    1 o   44.989   2.1326   20.476   1.9077   19.827   2.5469   21.306   2.8794   44.211   2.8804   45.767   3.1457 -1.556549 4.265196 
1 1 1    2   37    2 o   21.611   3.9363   5.1285   1.6906   5.2902   2.1706   4.8791   2.6954   22.104   5.0227   21.118   6.0624 0.9865227 7.872697 
1 1 1    2   37    3 o   32.502   3.1308   8.7084   1.7734   6.6863   1.9964   16.273   3.8613   25.508   3.9134   39.497   4.8881 -13.98941 6.261654 
1 1 1    2   37    4 o   27.666   3.9463   8.9142   2.1102   4.9351   3.2058   11.957   2.8031   21.287   6.7339   34.045   4.1169 -12.75776 7.892684 
1 1 1    2   37    5 o   45.403   2.7551   22.518   2.3335   14.489   3.4749   29.112   3.1492   37.295   4.6587   53.512   2.9425 -16.21750 5.510115 
1 1 1    2   37    6 o   48.679   5.7666   25.362   3.3009   29.185   10.321   24.927   3.4839   48.027   10.979   49.331   3.5311 -1.303593 11.53322 
1 1 1    2   37    7 f   45.224   6.2471   26.367   2.7529   20.635   10.538   26.786   2.8519   39.082   12.182   51.366   2.7761 -12.28360 12.49417 
1 1 1    2   37    8 f   55.644   5.2495   34.103   2.8643   35.164   10.474   34.018   2.9778   53.362   10.180   57.926   2.5703 -4.563759 10.49907 
1 1 1    2   37    9 o   41.857   2.8168   0.0000   0.0000  ?   ?    17.837   2.3581  ?   ?    41.857   2.8168      ?      ? 
1 1 1    2   37   10 o   51.512   5.4261   27.284   2.6259   34.301   10.500   26.816   2.7121   51.669   10.526   51.356   2.6405 0.3128357 10.85210 
1 1 1    2   37   11 o   41.706   6.2996   22.616   2.5626   18.890   10.621   22.846   2.6406   36.067   12.287   47.345   2.7887 -11.27745 12.59918 
1 1 1    2   37   12 o   27.141   6.4800   4.5230   2.0346   18.078   9.8413   3.9178   2.0795   35.458   11.827   18.824   5.2996 16.63379 12.95993 
1 1 1    2   37   13 o   28.463   5.5476   11.513   2.7965   0.8364   10.097   12.400   2.9103   22.567   10.255   34.359   4.2352 -11.79248 11.09513 
1 1 1    2   37   14 o   36.326   6.3110   15.712   3.0499   18.301   10.001   15.447   3.2024   34.372   11.909   38.280   4.1829 -3.908276 12.62193 
1 1 1    2   37   15 o   29.175   5.6058   12.282   3.0050   3.5631   9.5855   13.232   3.1645   23.105   10.274   35.245   4.4893 -12.13951 11.21165 
1 1 1    2   37   16 o   13.849   6.0105   0.0000   0.0000  ?   ?    0.2626   3.0867  ?   ?    13.849   6.0105      ?      ? 
1 1 1    2   37   17 o   53.030   5.6963   36.177   3.4924   32.318   10.046   36.708   3.7247   46.588   10.954   59.472   3.1314 -12.88385 11.39251 
1 1 1    2   37   18 o   20.081   6.3724   0.7085   3.8632   9.2978   9.7774  -0.8804   4.2054   25.598   10.892   14.563   6.6180 11.03494 12.74485 
1 1 1    2   38    0 o   31.192   4.2013   0.0000   0.0000  ?   ?    10.431   2.5468  ?   ?    31.192   4.2013 0.000000 0.000000 
1 1 1    2   38    1 o   27.855   3.0741   8.0828   1.7121   7.8739   2.3891   8.3034   2.4548   27.485   4.3461   28.224   4.3488 -0.7390079 6.148221 
1 1 1    2   38    2 o   33.989   2.5065   11.794   1.6944   11.093   2.2572   12.699   2.5647   32.869   3.4336   35.108   3.6526 -2.238335 5.013080 
1 1 1    2   38    3 o   57.517   4.6999   34.106   2.6904   39.154   10.417   33.745   2.7848   57.332   9.0847   57.702   2.4131 -0.3704643 9.399719 
1 1 1    2   38    4 o   32.578   6.2087   12.082   2.5015   12.706   10.206   12.042   2.5802   31.027   11.828   34.130   3.7800 -3.102373 12.41743 
1 1 1    2   38    5 o   44.413   6.0205   20.159   2.4740   27.612   10.589   19.728   2.5444   44.851   11.688   43.976   2.8929 0.8745995 12.04098 
1 1 1    2   38    6 o   39.459   6.3000   18.367   3.0282   19.408   10.167   18.266   3.1721   36.904   12.021   42.014   3.7751 -5.110218 12.60001 
1 1 1    2   38    7 o   54.230   5.7393   35.568   2.8391   32.242   10.762   35.816   2.9433   49.066   11.208   59.395   2.4778 -10.32948 11.47867 
1 1 1    2   38    8 o   25.456   4.7768   9.6291   2.3902  -5.7200   8.6455   10.899   2.4871   18.502   8.7492   32.409   3.8371 -13.90761 9.553660 
1 1 1    2   38    9 o   34.084   6.8605   13.872   3.9523   16.984   10.385   13.345   4.2739   33.920   12.097   34.247   6.4756 -0.3274269 13.72096 
1 1 1    2   38   10 o   26.583   6.6090   6.3666   2.7262   13.608   10.001   5.7854   2.8335   30.703   11.708   22.462   6.1356 8.240442 13.21794 
1 1 1    2   38   11 o   35.416   6.1918   16.472   3.0789   14.458   9.8989   16.687   3.2396   30.992   11.697   39.841   4.0656 -8.849237 12.38360 
1 1 1    2   38   12 o   18.694   5.7598   2.2318   2.7451  -0.4039   9.4257   2.4760   2.8695   20.983   9.6660   16.405   6.2666 4.577911 11.51961 
1 1 1    2   38   13 o   25.790   6.8014   6.9266   3.5691   12.354   9.7198   6.0807   3.8372   29.005   11.424   22.576   7.3850 6.428650 13.60289 
1 1 1    2   38   14 o   27.319   6.3148   8.8591   2.9640   10.948   9.7582   8.6468   3.1109   27.292   11.189   27.346   5.8577 -0.5362701E-01 12.62961 
1 1 1    2   38   15 o   18.591   5.3777   3.2794   2.4742  -1.3358   8.2746   3.7325   2.5928   19.036   8.8785   18.146   6.0706 0.8903542 10.75544 
1 1 1    2   38   16 o   20.553   5.8007   4.6702   2.9203   0.1482   9.5919   5.1322   3.0658   20.455   9.5475   20.652   6.5906 -0.1972008 11.60133 
1 1 1    2   39    1 o   21.465   6.5632  -1.0393   5.6203   8.8885   8.4409  -8.9461   7.5329   27.093   10.654   15.836   7.6681 11.25783 13.12631 
1 1 1    2   39    2 o   27.126   6.2280   5.0273   2.3600   17.227   8.5688   4.0259   2.4549   35.201   10.987   19.050   5.8679 16.15151 12.45591 
1 1 1    2   39    3 o   27.529   6.6262   5.9269   2.7382   16.959   9.5536   4.9396   2.8581   34.185   11.653   20.873   6.3119 13.31164 13.25232 
1 1 1    2   39    4 f   16.172   5.3360   0.1748   2.5443  -9.9564   10.372   0.8234   2.6244   18.583   8.9984   13.760   5.7375 4.822801 10.67193 
1 1 1    2   39    5 o   30.322   6.1048   12.061   3.2579   8.0125   9.9756   12.545   3.4469   26.469   11.119   34.175   5.0431 -7.705894 12.20959 
1 1 1    2   39    6 o   34.689   6.1624   12.818   2.5905   18.500   9.6111   12.373   2.6901   34.992   11.688   34.387   3.9115 0.6054382 12.32484 
1 1 1    2   39    7 o   22.310   5.7546   5.6218   2.5974   0.9797   9.4448   6.0016   2.7015   21.758   9.8957   22.861   5.8770 -1.103275 11.50928 
1 1 1    2   39    8 o   32.788   4.3722   0.0000   0.0000  ?   ?    11.413   2.8671  ?   ?    32.788   4.3722      ?      ? 
1 1 1    2   39    9 o   21.479   5.7730   5.2307   3.6430  -7.1939   9.5983   7.3217   3.9376   18.404   8.8583   24.554   7.4053 -6.149590 11.54593 
1 1 1    2   39   10 o   23.494   6.2214   5.6973   2.7155   6.8422   9.8477   5.6031   2.8250   25.047   10.801   21.940   6.1771 3.107143 12.44272 
1 1 1    2   39   11 o   32.580   6.3128   12.840   3.0658   16.070   9.8669   12.495   3.2255   31.189   11.699   33.970   4.7476 -2.780325 12.62556 
1 1 1    2   39   12 o   31.283   6.6054   9.8777   2.9204   20.719   9.9884   8.8644   3.0538   34.859   11.915   27.707   5.7062 7.151846 13.21077 
1 1 1    2   39   13 o   24.195   5.2328   8.6557   2.9370  -4.9552   9.6814   10.035   3.0822   18.692   8.9722   29.698   5.3876 -11.00649 10.46554 
1 1 1    2   39   14 o   36.197   6.0193   20.074   3.2263   14.701   9.8861   20.714   3.4132   28.361   11.398   44.033   3.8757 -15.67229 12.03868 
1 1 1    2   40    1 o   19.758   8.7160   1.5353   6.7207   1.5353   6.7207  ?   ?    19.758   8.7160  ?   ?       ?      ? 
1 1 1    2   40    2 o   32.161   11.233   15.564   8.9141   15.564   8.9141  ?   ?    32.161   11.233  ?   ?       ?      ? 
1 1 1    2   40    3 o   29.166   11.179   12.431   9.1571   12.431   9.1571  ?   ?    29.166   11.179  ?   ?       ?      ? 
1 1 1    2   40    4 o   32.145   11.903   16.370   10.148   16.370   10.148  ?   ?    32.145   11.903  ?   ?       ?      ? 
1 1 1    2   40    5 o   27.010   11.233   9.9372   10.020   9.9372   10.020  ?   ?    27.010   11.233  ?   ?       ?      ? 
1 1 1    2   40    6 o   19.144   9.0861  -3.8994   9.4001  -3.8994   9.4001  ?   ?    19.144   9.0861  ?   ?       ?      ? 
1 1 1    2   40    7 o   16.810   8.2695 -11.1522   9.6111 -11.1522   9.6111  ?   ?    16.810   8.2695  ?   ?       ?      ? 
1 1 1    2   40    8 o   22.048   6.8118   3.1860   5.8256  -1.7003   7.8462   9.1891   8.6967   18.476   8.6283   25.619   10.543 -7.142853 13.62361 
1 1 1    2   40    9 o   16.031   5.3531  -0.8307   3.2324  -6.8103   9.6175  -0.0692   3.4320   18.060   8.7314   14.001   6.1955 4.059740 10.70615 
1 1 1    2   40   10 o   29.988   6.5037   12.761   3.8397   12.252   9.7518   12.854   4.1771   27.330   11.192   32.645   6.6285 -5.314907 13.00737 
1 1 1    2   40   11 o   17.879   5.6862   1.7850   3.6427  -3.4429   9.5152   2.6827   3.9431   18.499   8.8835   17.259   7.1003 1.240126 11.37240 
1 1 1    3    0    0 -   11.941   3.3774   1.9827   0.8985   0.9598   1.3032   2.9096   1.2406   8.5675   4.8994   15.314   4.6501 0.000000 0.000000 
1 1 1    3    0    1 f  669.928   10.182  4511.88  136.283  4489.92  191.777  4534.27  193.704  668.289   14.363  671.568   14.437 0.000000 0.000000 
1 1 1    3    0    2 o  163.971   2.5235  269.297   8.2666  268.127   11.642  270.487   11.740  163.612   3.5615  164.330   3.5759 0.000000 0.000000 
1 1 1    3    0    3 f  561.117   8.5166  3159.63   95.473  3139.61  134.185  3180.15  135.870  559.321   12.008  562.913   12.081 0.000000 0.000000 
1 1 1    3    0    4 f  289.872   4.4087  841.850   25.533  841.211   36.083  842.491   36.135  289.762   6.2327  289.982   6.2370 0.000000 0.000000 
1 1 1    3    0    5 o  265.145   4.9498  708.829   24.939  691.898   42.089  717.989   30.958  262.575   8.0313  267.714   5.7880 0.000000 0.000000 
1 1 1    3    0    6 o  510.641   7.7480  2614.63   79.048  2616.72  111.881  2612.54  111.701  510.845   10.962  510.437   10.953 0.000000 0.000000 
1 1 1    3    0    7 f  144.253   3.1774  208.747   9.1472  207.889   12.898  209.615   12.975  143.954   4.4895  144.551   4.4975 0.000000 0.000000 
1 1 1    3    0    8 o  429.897   8.0011  1867.43   65.289  1890.90   80.952  1823.74  110.435  434.127   9.3331  425.667   12.999 0.000000 0.000000 
1 1 1    3    0    9 f  353.011   5.3780  1249.96   37.927  1259.54   54.053  1240.67   53.232  354.341   7.6351  351.681   7.5760 0.000000 0.000000 
1 1 1    3    0   10 o  193.502   2.9899  375.162   11.558  377.084   16.436  373.281   16.257  193.992   4.2408  193.012   4.2158 0.000000 0.000000 
1 1 1    3    0   11 o  577.973   8.8122  3363.41  101.757  3351.32  143.384  3375.68  144.435  576.933   12.439  579.014   12.485 0.000000 0.000000 
1 1 1    3    0   12 o  225.742   3.4813  510.603   15.699  514.215   22.380  507.104   22.029  226.527   4.9450  224.957   4.9014 0.000000 0.000000 
1 1 1    3    0   13 o  239.738   5.2428  575.803   25.041  596.618   36.737  557.739   34.224  243.770   7.5511  235.706   7.2752 0.000000 0.000000 
1 1 1    3    0   14 o  509.916   7.7608  2609.15   79.059  2629.59  112.683  2589.33  110.950  511.879   11.018  507.954   10.933 0.000000 0.000000 
1 1 1    3    0   15 o  170.556   3.3613  284.680   10.501  274.680   12.461  309.180   19.504  165.587   3.7670  175.525   5.5681 0.000000 0.000000 
1 1 1    3    0   16 o   93.981   2.5835   88.180   4.8243   96.751   7.1684   81.084   6.5225   98.146   3.6630   89.815   3.6441 0.000000 0.000000 
1 1 1    3    0   17 o  245.433   4.3742  611.086   18.901  619.328   22.115  588.752   36.405  248.699   4.4494  242.167   7.5325 0.000000 0.000000 
1 1 1    3    0   18 f  529.967   9.3699  2809.55   85.174  2796.35   97.884  2850.72  172.846  528.121   9.2736  531.814   16.284 0.000000 0.000000 
1 1 1    3    0   19 o  356.739   6.3418  1273.19   38.897  1269.05   44.764  1285.96   78.590  355.901   6.2932  357.576   11.012 0.000000 0.000000 
1 1 1    3    0   20 o  348.958   6.6262  1206.59   42.705  1179.86   51.156  1268.05   77.567  342.960   7.4659  354.955   10.949 0.000000 0.000000 
1 1 1    3    0   21 o  385.235   6.8867  1471.14   44.913  1452.83   51.210  1532.15   93.489  380.656   6.7312  389.815   12.017 0.000000 0.000000 
1 1 1    3    0   22 o  233.536   4.2507  550.339   17.293  553.508   20.079  541.240   34.026  235.055   4.2743  232.017   7.3488 0.000000 0.000000 
1 1 1    3    0   23 o   97.286   3.0084   95.504   5.8125  103.017   8.1851   87.862   8.2555  101.206   4.0579   93.366   4.4425 0.000000 0.000000 
1 1 1    3    0   24 o  103.094   2.7185  103.987   5.1236   99.948   6.0737  113.952   9.5408   99.801   3.0491  106.387   4.5014 0.000000 0.000000 
1 1 1    3    0   25 o  136.317   2.8368  177.547   6.3446  171.184   7.1052  202.581   14.094  130.712   2.7205  141.922   4.9787 0.000000 0.000000 
1 1 1    3    0   26 o   73.859   2.1900   54.720   3.2287   54.720   3.2287  ?   ?    73.859   2.1900  ?   ?  0.000000 0.000000 
1 1 1    3    0   27 o  124.577   2.6810  155.529   6.6729  155.529   6.6729  ?   ?   124.577   2.6810  ?   ?  0.000000 0.000000 
1 1 1    3    0   28 o   20.816   6.9586   5.5917   2.5756   5.5917   2.5756  ?   ?    20.816   6.9586  ?   ?  0.000000 0.000000 
1 1 1    3    0   29 o  140.277   2.9163  197.268   8.1739  197.268   8.1739  ?   ?   140.277   2.9163  ?   ?  0.000000 0.000000 
1 1 1    3    0   30 o  153.590   3.8040  236.867   11.669  236.867   11.669  ?   ?   153.590   3.8040  ?   ?  0.000000 0.000000 
1 1 1    3    0   31 o   74.215   2.7947   55.388   4.1354   55.388   4.1354  ?   ?    74.215   2.7947  ?   ?  0.000000 0.000000 
1 1 1    3    0   32 o   11.562   6.9697   1.4326   2.8657   1.4326   2.8657  ?   ?    11.562   6.9697  ?   ?  0.000000 0.000000 
1 1 1    3    0   33 o  186.802   3.6084  350.527   13.470  350.527   13.470  ?   ?   186.802   3.6084  ?   ?  0.000000 0.000000 
1 1 1    3    0   34 o  100.515   2.2966  101.385   4.6115  101.385   4.6115  ?   ?   100.515   2.2966  ?   ?  0.000000 0.000000 
1 1 1    3    0   35 o   64.858   2.7704   42.444   3.5795   42.444   3.5795  ?   ?    64.858   2.7704  ?   ?  0.000000 0.000000 
1 1 1    3    0   36 o   47.808   3.0306   23.259   2.8738   23.259   2.8738  ?   ?    47.808   3.0306  ?   ?  0.000000 0.000000 
1 1 1    3    0   37 o   68.606   2.4088   47.467   3.2962   47.467   3.2962  ?   ?    68.606   2.4088  ?   ?  0.000000 0.000000 
1 1 1    3    0   38 o   8.8141   6.1719  -3.0255   3.8452  -3.0255   3.8452  ?   ?    8.8141   6.1719  ?   ?  0.000000 0.000000 
1 1 1    3    0   39 o   42.773   4.9388   19.565   4.1290   19.565   4.1290  ?   ?    42.773   4.9388  ?   ?  0.000000 0.000000 
1 1 1    3    1    0 o  209.999   3.2073  441.783   13.456  440.590   18.980  442.989   19.081  209.714   4.5299  210.285   4.5417 0.000000 0.000000 
1 1 1    3    1    1 o  149.742   1.6313  224.267   4.8853  224.866   6.9279  223.674   6.8899  149.940   2.3102  149.543   2.3037 0.3978424 3.262522 
1 1 1    3    1    2 o  326.719   3.5023  1068.33   22.885  1065.72   32.289  1070.97   32.440  326.318   4.9475  327.120   4.9585 -0.8026428 7.004612 
1 1 1    3    1    3 o  221.410   2.3838  490.265   10.554  484.393   14.749  496.427   15.108  220.052   3.3512  222.768   3.3911 -2.715866 4.767554 
1 1 1    3    1    4 o  233.953   2.5200  547.153   11.785  558.361   16.999  536.781   16.353  236.257   3.5976  231.648   3.5297 4.609116 5.040042 
1 1 1    3    1    5 o  372.744   5.1724  1382.09   37.447  1354.46   47.364  1428.17   61.156  367.857   6.4378  377.631   8.0974 -9.774170 10.34470 
1 1 1    3    1    6 o  381.097   4.4160  1450.42   33.211  1473.09   51.514  1434.29   43.445  383.614   6.7143  378.580   5.7379 5.033813 8.832056 
1 1 1    3    1    7 o  178.913   1.9496  320.168   6.9763  319.685   9.8521  320.653   9.8797  178.778   2.7554  179.049   2.7590 -0.2705383 3.899244 
1 1 1    3    1    8 o  212.647   2.9689  454.853   12.481  436.333   18.941  469.066   16.593  208.788   4.5359  216.507   3.8320 -7.718979 5.937866 
1 1 1    3    1    9 o  360.177   4.1793  1300.20   29.804  1301.15   39.464  1298.93   45.469  360.386   5.4753  359.969   6.3156 0.4164429 8.358568 
1 1 1    3    1   10 o   53.708   0.9676   28.846   1.0393   29.078   1.4831   28.622   1.4568   53.921   1.3753   53.496   1.3615 0.4244652 1.935261 
1 1 1    3    1   11 o  192.728   2.1111  369.868   8.1069  391.792   12.114  352.088   10.910  197.872   3.0612  187.584   2.9079 10.28772 4.222188 
1 1 1    3    1   12 o  180.426   1.9874  325.615   7.1705  322.203   10.045  329.159   10.239  179.463   2.7986  181.389   2.8224 -1.926224 3.974724 
1 1 1    3    1   13 o  268.954   3.3608  723.643   18.071  711.480   25.142  736.643   25.992  266.619   4.7150  271.289   4.7905 -4.670135 6.721578 
1 1 1    3    1   14 o  571.903   6.1378  3279.26   70.198  3252.52   98.466  3306.91  100.105  569.538   8.6444  574.268   8.7159 -4.729370 12.27566 
1 1 1    3    1   15 o  178.491   2.1674  313.921   7.5222  338.550   12.360  299.432   9.4801  183.963   3.3593  173.019   2.7396 10.94334 4.334806 
1 1 1    3    1   16 o  264.552   3.5261  697.459   17.492  709.155   30.754  691.865   21.268  266.145   5.7776  262.958   4.0440 3.186432 7.052277 
1 1 1    3    1   17 o  707.084   7.8436  5024.56  107.472  5011.91  175.029  5032.22  136.163  705.977   12.396  708.191   9.6135 -2.214111 15.68711 
1 1 1    3    1   18 o  159.359   1.8682  253.722   5.9496  246.883   8.2153  261.264   8.6280  157.104   2.6146  161.614   2.6693 -4.510056 3.736487 
1 1 1    3    1   19 o  186.512   2.2930  347.684   8.4617  345.614   11.162  350.480   12.975  185.866   3.0027  187.157   3.4663 -1.290314 4.586011 
1 1 1    3    1   20 o  446.896   6.8411  2006.93   61.109  2051.59   88.282  1965.84   84.673  451.641   9.7735  442.152   9.5751 9.488617 13.68222 
1 1 1    3    1   21 f  109.173   1.5594  118.959   3.4003  124.476   4.9687  114.099   4.6634  111.548   2.2272  106.798   2.1833 4.749596 3.118804 
1 1 1    3    1   22 o  249.487   3.5441  627.205   17.589  575.119   25.487  674.563   24.303  239.509   5.3208  259.465   4.6832 -19.95653 7.088251 
1 1 1    3    1   23 o  157.798   2.0168  249.589   6.3119  252.021   8.4226  246.474   9.5328  158.686   2.6539  156.910   3.0377 1.776291 4.033648 
1 1 1    3    1   24 o  117.172   1.5801  137.268   3.7007  140.989   5.3442  133.840   5.1296  118.696   2.2512  115.648   2.2178 3.047409 3.160149 
1 1 1    3    1   25 o  117.977   1.6348  140.419   3.7631  134.069   5.9492  144.654   4.8586  115.723   2.5705  120.230   2.0205 -4.507195 3.269519 
1 1 1    3    1   26 o   96.411   1.8466   88.194   3.2063  104.326   6.2612   82.460   3.7329  102.050   3.0677   90.771   2.0562 11.27869 3.693112 
1 1 1    3    1   27 o  152.021   3.0461  231.776   7.9463  232.508   16.114  231.541   9.1341  152.025   5.2999  152.018   3.0043 0.6973267E-02 6.092230 
1 1 1    3    1   28 o  107.530   1.7059  115.747   3.6238  116.115   5.5819  115.480   4.7643  107.665   2.5923  107.395   2.2181 0.2700882 3.411745 
1 1 1    3    1   29 o  155.559   2.6772   0.0000   0.0000  ?   ?   242.474   8.3294  ?   ?   155.559   2.6772      ?      ? 
1 1 1    3    1   30 o   77.521   1.6487   60.216   2.5553   58.653   3.6245   61.761   3.6030   76.518   2.3684   78.523   2.2942 -2.005173 3.297417 
1 1 1    3    1   31 o   84.488   1.6271   71.524   2.7490   72.925   3.8861   70.120   3.8893   85.318   2.2774   83.658   2.3245 1.659653 3.254268 
1 1 1    3    1   32 o   78.676   1.6647   62.061   2.6191   61.171   3.7145   62.942   3.6936   78.113   2.3776   79.240   2.3307 -1.126488 3.329435 
1 1 1    3    1   33 o   54.398   2.6252   28.238   2.7109   34.803   4.8213   25.203   3.2783   58.735   4.1043   50.062   3.2742 8.672791 5.250318 
1 1 1    3    1   34 o   73.434   1.8663   53.997   2.6981   53.079   3.5048   55.333   4.2274   72.701   2.4104   74.166   2.8499 -1.464920 3.732566 
1 1 1    3    1   35 o  102.914   1.9328  107.226   3.8092  104.609   6.3409  108.704   4.7648  101.820   3.1138  104.007   2.2906 -2.187401 3.865536 
1 1 1    3    1   36 o   42.838   2.2937   18.593   1.9651   18.494   2.7841   18.691   2.7740   42.722   3.2584   42.954   3.2290 -0.2324829 4.587347 
1 1 1    3    1   37 o   37.221   2.5969   14.163   1.9329   14.084   2.7081   14.245   2.7596   37.120   3.6477   37.321   3.6972 -0.2003670 5.193765 
1 1 1    3    1   38 o   64.441   2.3683   42.343   2.9562   43.176   4.8391   41.848   3.7339   64.763   3.7360   64.120   2.9116 0.6438675 4.736598 
1 1 1    3    1   39 o   44.749   3.3434   21.245   2.9799   22.953   4.1693   19.461   4.2606   46.727   4.4614   42.770   4.9808 3.957058 6.686731 
1 1 1    3    1   40 o   34.870   8.7274   0.0000   0.0000  ?   ?    15.628   6.0781  ?   ?    34.870   8.7274      ?      ? 
1 1 1    3    2    0 o  823.151   12.530  6822.15  206.070  6791.03  290.086  6853.84  292.786  821.267   17.679  825.035   17.762 0.000000 0.000000 
1 1 1    3    2    1 o  140.689   1.5385  197.963   4.3289  197.412   6.1022  198.522   6.1420  140.492   2.1717  140.886   2.1798 -0.3943176 3.076980 
1 1 1    3    2    2 o  227.789   2.4519  518.293   11.157  534.460   16.261  503.910   15.337  231.139   3.5175  224.438   3.4168 6.700668 4.903841 
1 1 1    3    2    3 o  245.658   2.6415  603.560   12.976  611.085   18.574  596.388   18.134  247.153   3.7577  244.164   3.7136 2.989166 5.283048 
1 1 1    3    2    4 o  474.871   5.4860  2262.28   51.719  2292.27   69.320  2224.63   77.673  478.471   7.2439  471.270   8.2409 7.201080 10.97202 
1 1 1    3    2    5 o  245.120   3.0504  599.906   14.931  581.220   20.439  621.290   21.864  241.037   4.2398  249.204   4.3868 -8.166733 6.100868 
1 1 1    3    2    6 o  148.134   1.7654  219.345   5.1733  220.298   7.9310  218.639   6.8252  148.412   2.6719  147.855   2.3081 0.5570526 3.530786 
1 1 1    3    2    7 o  201.597   2.1887  406.490   8.8241  409.908   12.571  403.172   12.389  202.432   3.1051  200.762   3.0855 1.669662 4.377423 
1 1 1    3    2    8 o  113.221   1.6632  128.610   3.7124  125.885   5.7252  130.587   4.8765  112.180   2.5518  114.262   2.1339 -2.081680 3.326459 
1 1 1    3    2    9 o  284.145   3.3053  808.480   18.593  808.554   24.604  808.381   28.388  284.187   4.3289  284.102   4.9960 0.8474731E-01 6.610549 
1 1 1    3    2   10 o  118.268   1.4763  140.029   3.4584  139.076   5.2599  140.755   4.5902  117.911   2.2304  118.626   1.9347 -0.7144470 2.952638 
1 1 1    3    2   11 o  401.643   4.3159  1617.27   34.667  1626.33   49.299  1608.40   48.760  402.753   6.1202  400.533   6.0869 2.219971 8.631737 
1 1 1    3    2   12 o  350.505   3.7698  1229.92   26.420  1246.96   37.883  1213.77   36.864  352.866   5.3679  348.144   5.2944 4.721619 7.539529 
1 1 1    3    2   13 f  268.630   3.1423  722.296   16.714  721.267   25.494  723.071   22.134  268.447   4.7484  268.812   4.1170 -0.3645325 6.284688 
1 1 1    3    2   14 o  294.953   3.4382  873.146   20.180  843.998   29.795  897.847   27.429  290.378   5.1305  299.527   4.5787 -9.149170 6.876481 
1 1 1    3    2   15 o  326.754   4.9944   0.0000   0.0000  ?   ?   1068.56   32.639  ?   ?   326.754   4.9944      ?      ? 
1 1 1    3    2   16 o  248.310   4.4511  617.011   22.105  617.011   22.105  ?   ?   248.310   4.4511  ?   ?       ?      ? 
1 1 1    3    2   17 o  457.495   5.3157  2097.39   48.144  2096.65   73.497  2097.95   63.718  457.357   8.0350  457.632   6.9617 -0.2747803 10.63135 
1 1 1    3    2   18 o  360.957   4.0251  1312.81   28.420  1263.68   44.710  1346.11   36.815  355.204   6.2936  366.711   5.0197 -11.50726 8.050214 
1 1 1    3    2   19 o  238.960   2.6393  571.330   12.612  576.320   18.007  566.524   17.670  239.983   3.7518  237.937   3.7132 2.046646 5.278625 
1 1 1    3    2   20 o  101.989   2.0479  104.789   4.0762  100.675   6.4519  107.522   5.2587  100.305   3.2161  103.672   2.5362 -3.367508 4.095836 
1 1 1    3    2   21 o  279.499   3.3182  780.457   18.294  770.348   23.894  794.777   28.438  277.354   4.3074  281.643   5.0486 -4.288635 6.636407 
1 1 1    3    2   22 o  140.138   1.8657  196.976   5.1904  192.535   7.7822  200.535   6.9661  138.706   2.8053  141.570   2.4603 -2.864014 3.731319 
1 1 1    3    2   23 o  241.510   2.8976  582.826   13.814  574.665   18.072  594.293   21.423  239.519   3.7726  243.501   4.3990 -3.982162 5.795133 
1 1 1    3    2   24 o  161.521   2.2873  257.552   6.5281  269.271   12.797  253.430   7.5898  163.914   3.9037  159.129   2.3848 4.784500 4.574538 
1 1 1    3    2   25 o  117.051   1.6483  136.592   3.7046  139.077   6.1999  135.213   4.6200  117.861   2.6302  116.242   1.9872 1.619339 3.296507 
1 1 1    3    2   26 o  254.130   3.0463  647.417   15.298  652.361   23.563  643.815   20.114  254.900   4.6220  253.359   3.9696 1.541641 6.092675 
1 1 1    3    2   27 o   97.226   1.8188   95.031   3.2060   93.795   5.9436   95.539   3.8074   96.749   3.0717   97.704   1.9485 -0.9546204 3.637542 
1 1 1    3    2   28 o   39.231   2.4334   15.424   1.8953   18.053   2.7435   13.024   2.6213   42.432   3.2328   36.029   3.6379 6.403465 4.866727 
1 1 1    3    2   29 o   72.561   1.9382   53.636   2.6848   49.711   4.4384   55.901   3.3717   70.408   3.1519   74.714   2.2564 -4.305984 3.876352 
1 1 1    3    2   30 o  191.566   2.5593  368.350   9.8015  373.743   14.099  363.306   13.635  192.915   3.6543  190.217   3.5841 2.697327 5.118557 
1 1 1    3    2   31 o  102.218   1.6231  104.685   3.3180  104.050   4.7104  105.311   4.6746  101.908   2.3111  102.527   2.2797 -0.6185608 3.246253 
1 1 1    3    2   32 o   51.633   2.2854   26.696   2.3371   26.166   3.0835   27.410   3.5829   51.048   3.0202   52.217   3.4308 -1.168324 4.570729 
1 1 1    3    2   33 o  155.975   2.0938  243.435   6.4249  249.753   10.093  239.131   8.3309  157.608   3.2020  154.341   2.6989 3.267151 4.187637 
1 1 1    3    2   34 o   84.796   1.6275   72.157   2.7596   73.565   3.9485   70.812   3.8585   85.604   2.3063   83.988   2.2971 1.615700 3.255054 
1 1 1    3    2   35 o   22.472   4.2824   5.4312   1.9632   5.0215   2.9911   5.7412   2.6022   21.783   6.4295   23.160   5.6583 -1.376842 8.564785 
1 1 1    3    2   36 o   22.592   4.2784   5.4560   1.9577   4.9461   2.5853   6.1415   2.9974   21.419   5.8651   23.764   6.2304 -2.344574 8.556719 
1 1 1    3    2   37 o   75.131   1.7884   57.165   2.6591   57.863   3.5277   56.247   4.0466   75.723   2.3293   74.538   2.7145 1.185013 3.576886 
1 1 1    3    2   38 f   45.139   2.9323   20.588   2.5539   23.174   4.3066   19.185   3.1718   47.097   4.5721   43.181   3.6727 3.915810 5.864514 
1 1 1    3    2   39 o   30.592   5.5418   11.446   3.3327   12.126   4.1166   10.155   5.6771   32.628   6.5392   28.557   8.9491 4.070503 11.08368 
1 1 1    3    2   40 o   41.702   7.8710   0.0000   0.0000  ?   ?    21.205   6.3249  ?   ?    41.702   7.8710      ?      ? 
1 1 1    3    3    0 o  416.896   6.3289  1742.21   52.708  1724.65   73.775  1760.53   75.329  414.752   8.9030  419.039   8.9975 0.000000 0.000000 
1 1 1    3    3    1 o  463.329   4.9603  2149.75   45.963  2137.17   64.613  2162.64   65.397  461.959   6.9933  464.700   7.0365 -2.741119 9.920635 
1 1 1    3    3    2 o  300.077   3.2199  900.980   19.324  900.276   27.309  901.686   27.348  299.960   4.5521  300.194   4.5550 -0.2347717 6.439702 
1 1 1    3    3    3 o  510.746   5.4669  2612.48   55.843  2622.01   79.262  2603.09   78.689  511.670   7.7454  509.823   7.7173 1.846680 10.93376 
1 1 1    3    3    4 o  163.309   1.9183  266.791   6.2053  267.099   8.2275  266.384   9.4503  163.420   2.5173  163.197   2.8954 0.2225342 3.836650 
1 1 1    3    3    5 o  501.723   6.2075  2521.34   62.285  2538.99   88.703  2504.18   87.478  503.451   8.8095  499.994   8.7479 3.457336 12.41503 
1 1 1    3    3    6 o  236.846   2.5539  561.048   12.096  555.547   16.939  566.771   17.278  235.662   3.5940  238.030   3.6294 -2.367920 5.107751 
1 1 1    3    3    7 o   90.632   1.3254   81.070   2.2397   85.121   4.0117   79.235   2.6996   92.253   2.1743   89.010   1.5164 3.243034 2.650893 
1 1 1    3    3    8 o  190.289   2.2370  362.533   8.4345  364.020   11.204  360.587   12.813  190.747   2.9370  189.831   3.3750 0.9160614 4.473923 
1 1 1    3    3    9 o  202.081   2.1989  408.183   8.8799  398.660   12.262  418.684   12.877  199.607   3.0715  204.555   3.1475 -4.948486 4.397835 
1 1 1    3    3   10 o  225.752   2.4518  510.046   11.070  511.232   15.701  508.875   15.610  226.012   3.4734  225.491   3.4614 0.5209961 4.903670 
1 1 1    3    3   11 f  235.557   2.5586  555.335   12.054  557.318   17.124  553.388   16.970  235.973   3.6284  235.140   3.6085 0.8325500 5.117227 
1 1 1    3    3   12 o  276.982   4.7296  769.675   21.021  770.263   23.532  767.354   46.764  277.418   4.2412  276.545   8.4550 0.8732910 9.459137 
1 1 1    3    3   13 o  425.872   5.2870  1816.40   45.010  1850.42   64.873  1784.81   62.502  429.707   7.5485  422.037   7.4048 7.669861 10.57406 
1 1 1    3    3   14 o  259.675   3.0479  674.779   15.665  674.629   23.939  674.892   20.716  259.637   4.6101  259.712   3.9883 -0.7559204E-01 6.095869 
1 1 1    3    3   15 o  333.216   5.4293  1164.07   29.039  1026.34   62.527  1201.95   32.790  319.866   9.7739  346.565   4.7307 -26.69907 10.85856 
1 1 1    3    3   16 o  463.466   5.3823  2151.76   49.350  2157.75   75.598  2147.31   65.146  463.957   8.1471  462.975   7.0356 0.9824829 10.76455 
1 1 1    3    3   17 o  431.067   5.0350  1844.75   42.468  1941.05   68.221  1783.82   54.265  440.097   7.7507  422.038   6.4289 18.05856 10.06996 
1 1 1    3    3   18 o  238.843   3.1280  570.156   13.445  572.654   25.349  569.178   15.860  239.165   5.2996  238.521   3.3246 0.6442108 6.256069 
1 1 1    3    3   19 o  233.826   2.7960  547.629   12.958  543.798   19.652  550.577   17.236  233.089   4.2156  234.563   3.6741 -1.473770 5.592034 
1 1 1    3    3   20 o  271.995   3.2329  740.810   17.388  740.658   26.667  740.923   22.934  271.943   4.9031  272.046   4.2151 -0.1025696 6.465844 
1 1 1    3    3   21 o   96.541   1.7490   93.233   3.3747   93.598   4.8697   92.895   4.6809   96.722   2.5174   96.360   2.4289 0.3623505 3.498072 
1 1 1    3    3   22 o  239.514   3.2383  577.468   14.736  566.394   25.003  583.361   18.240  237.667   5.2602  241.359   3.7786 -3.692017 6.476660 
1 1 1    3    3   23 o  321.930   3.7954  1039.55   24.158  1043.18   37.100  1036.88   31.830  322.334   5.7549  321.526   4.9499 0.8072205 7.590804 
1 1 1    3    3   24 o  202.522   2.4767  409.949   9.8935  416.503   15.373  405.315   12.926  203.872   3.7703  201.173   3.2126 2.699600 4.953403 
1 1 1    3    3   25 o  143.462   2.1130  203.545   5.3828  211.762   10.458  200.583   6.2783  145.357   3.5974  141.567   2.2174 3.789902 4.225939 
1 1 1    3    3   26 o   58.044   2.0968   34.011   2.3221   32.856   3.8891   34.652   2.8948   57.257   3.3962   58.831   2.4602 -1.574753 4.193689 
1 1 1    3    3   27 o   45.272   2.5170   20.091   2.0244   21.561   3.9584   19.571   2.3558   46.341   4.2709   44.204   2.6647 2.136627 5.034018 
1 1 1    3    3   28 o   98.438   1.9729   97.719   3.8402  101.814   5.1262   92.482   5.7973  100.820   2.5423   96.055   3.0177 4.764168 3.945813 
1 1 1    3    3   29 o  111.275   1.6018  123.997   3.5647  122.552   5.0287  125.456   5.0538  110.623   2.2729  111.927   2.2576 -1.304108 3.203598 
1 1 1    3    3   30 o   90.189   1.7145   81.903   3.0732   86.008   4.1863   77.104   4.5259   92.664   2.2589   87.714   2.5799 4.949432 3.429062 
1 1 1    3    3   31 o   86.005   1.6224   74.114   2.7903   73.705   3.9734   74.513   3.9194   85.769   2.3163   86.241   2.2724 -0.4719772 3.244848 
1 1 1    3    3   32 o   87.130   1.8428   75.930   3.2041   73.044   4.3601   79.319   4.7245   85.340   2.5545   88.919   2.6566 -3.579216 3.685568 
1 1 1    3    3   33 o   25.535   4.6949   6.9465   2.2882   6.5127   4.1992   7.1298   2.7289   25.046   7.6663   26.023   5.4218 -0.9773865 9.389733 
1 1 1    3    3   34 o   65.019   2.1801   42.608   2.7095   42.705   3.3714   42.430   4.5532   65.191   2.5858   64.847   3.5107 0.3433228 4.360209 
1 1 1    3    3   35 o   47.511   2.3383   22.913   2.1842   22.239   3.3891   23.392   2.8565   46.862   3.6160   48.160   2.9656 -1.298363 4.676585 
1 1 1    3    3   36 o   23.936   4.0296   6.2139   1.8979   6.3958   2.5796   5.9992   2.8024   24.368   5.4331   23.503   5.9525 0.8649139 8.059205 
1 1 1    3    3   37 o   30.951   3.1844   9.8776   1.9647   9.4984   2.6538   10.338   2.9226   30.325   4.3755   31.577   4.6277 -1.251783 6.368718 
1 1 1    3    3   38 o   70.728   2.2336   50.214   3.0550   54.658   5.0949   47.719   3.8173   72.959   3.4916   68.497   2.7865 4.462471 4.467195 
1 1 1    3    3   39 o   33.414   5.3023   13.717   3.3843   15.197   4.1582   10.813   5.8249   37.495   5.5450   29.332   9.0394 8.162880 10.60462 
1 1 1    3    3   40 o   20.469   8.6212   0.0000   0.0000  ?   ?    3.2843   6.0224  ?   ?    20.469   8.6212      ?      ? 
1 1 1    3    4    0 o  376.112   5.7128  1417.48   42.922  1403.12   60.064  1432.47   61.360  374.167   8.0346  378.057   8.1235 0.000000 0.000000 
1 1 1    3    4    1 o  169.645   1.9883  288.542   6.7013  281.537   10.006  294.240   9.0242  167.772   2.9820  171.519   2.6307 -3.747498 3.976521 
1 1 1    3    4    2 o   73.489   0.9161   53.970   1.3459   52.681   1.8706   55.353   1.9380   72.580   1.2887   74.398   1.3024 -1.817940 1.832212 
1 1 1    3    4    3 o  545.097   6.2999  2979.69   68.083  2999.78   90.670  2953.71  103.089  547.273   8.2838  542.921   9.4940 4.352417 12.59988 
1 1 1    3    4    4 o  731.486   7.8348  5365.00  114.618  5339.01  161.302  5391.51  162.897  729.701   11.053  733.270   11.108 -3.569031 15.66967 
1 1 1    3    4    5 o  127.329   1.6378  162.058   4.1694  165.377   5.9960  158.952   5.8016  128.591   2.3314  126.068   2.3010 2.522369 3.275664 
1 1 1    3    4    6 o  223.597   2.4171  500.072   10.808  504.570   15.411  495.718   15.162  224.587   3.4310  222.608   3.4054 1.978195 4.834152 
1 1 1    3    4    7 o  448.552   5.9096  2009.51   49.662  2044.02   87.449  1993.07   60.336  451.134   9.6921  445.969   6.7645 5.164978 11.81929 
1 1 1    3    4    8 o  408.562   4.7341  1677.29   38.430  1706.56   51.732  1641.25   57.407  412.616   6.2688  404.509   7.0958 8.106689 9.468275 
1 1 1    3    4    9 o  173.865   2.0562  303.373   7.1237  315.970   9.7939  289.223   10.380  177.713   2.7555  170.016   3.0528 7.697403 4.112477 
1 1 1    3    4   10 o  205.596   2.4195  424.311   9.8998  437.626   13.478  408.709   14.589  209.119   3.2225  202.073   3.6099 7.045959 4.838989 
1 1 1    3    4   11 o  165.057   1.8283  272.503   6.0346  275.208   8.6183  269.900   8.4526  165.860   2.5981  164.253   2.5731 1.606827 3.656571 
1 1 1    3    4   12 o  329.170   4.0981  1084.88   26.975  1096.55   38.573  1073.71   37.738  330.899   5.8285  327.440   5.7626 3.459167 8.196273 
1 1 1    3    4   13 o  212.317   2.7649  448.542   10.493  456.603   20.071  445.510   12.308  213.596   4.6984  211.038   2.9162 2.558151 5.529822 
1 1 1    3    4   14 o  295.702   3.3310  861.083   18.667  918.400   32.484  832.821   22.810  302.897   5.3623  288.507   3.9531 14.39017 6.661901 
1 1 1    3    4   15 o  485.706   6.5939   0.0000   0.0000  ?   ?   2362.45   64.054  ?   ?   485.706   6.5939      ?      ? 
1 1 1    3    4   16 o  115.238   1.5832  131.971   3.5792  137.103   5.6897  128.610   4.6044  117.078   2.4299  113.398   2.0302 3.680191 3.166388 
1 1 1    3    4   17 o  467.452   6.2438  2134.34   53.109  2328.38  100.198  2058.53   62.631  481.587   10.403  453.318   6.9080 28.26941 12.48760 
1 1 1    3    4   18 f  312.941   3.5275  971.868   21.102  1008.95   35.834  952.181   26.109  317.425   5.6445  308.457   4.2323 8.968262 7.054947 
1 1 1    3    4   19 o  150.305   2.0889  225.782   6.2759  218.595   8.7020  233.573   9.0599  147.816   2.9435  152.795   2.9647 -4.979813 4.177773 
1 1 1    3    4   20 f  325.639   3.8498  1048.15   24.411  1123.81   39.905  1002.90   30.859  334.841   5.9588  316.437   4.8760 18.40390 7.699557 
1 1 1    3    4   21 o  212.326   2.8129  455.194   10.915  441.954   19.879  460.910   13.060  210.042   4.7320  214.610   3.0428 -4.567612 5.625878 
1 1 1    3    4   22 o  211.673   3.0045   0.0000   0.0000  ?   ?   448.480   12.720  ?   ?   211.673   3.0045      ?      ? 
1 1 1    3    4   23 o  189.036   2.3274  358.001   8.7079  356.690   13.296  358.985   11.523  188.714   3.5228  189.358   3.0427 -0.6438904 4.654897 
1 1 1    3    4   24 o  103.076   1.6158  106.482   3.2960  105.251   5.0243  107.411   4.3670  102.546   2.4498  103.605   2.1075 -1.059082 3.231587 
1 1 1    3    4   25 o  126.684   1.9505  162.982   4.4961  155.171   8.2069  166.331   5.3744  124.448   3.2973  128.920   2.0844 -4.471962 3.900918 
1 1 1    3    4   26 o  134.192   2.0285  176.100   4.7780  189.288   9.5262  171.666   5.5229  137.419   3.4661  130.964   2.1086 6.455322 4.057077 
1 1 1    3    4   27 o  129.404   2.0747  167.206   5.0023  169.363   8.8931  166.209   6.0502  129.966   3.4213  128.841   2.3479 1.125244 4.149480 
1 1 1    3    4   28 o  122.773   2.1000  150.042   5.0363  155.833   8.1079  146.404   6.4264  124.661   3.2520  120.886   2.6580 3.775017 4.200075 
1 1 1    3    4   29 o   77.763   1.5927   60.553   2.4767   59.159   3.4874   61.971   3.5179   76.859   2.2687   78.666   2.2360 -1.806763 3.185352 
1 1 1    3    4   30 o   68.703   1.7048   47.088   2.3373   51.281   3.4333   43.467   3.1908   71.542   2.3995   65.865   2.4223 5.677185 3.409565 
1 1 1    3    4   31 f  139.696   1.7925  195.581   5.0074  197.039   7.1495  194.177   7.0153  140.205   2.5497  139.187   2.5201 1.018021 3.584941 
1 1 1    3    4   32 o  135.675   2.0463  184.773   5.5525  183.726   7.8193  185.837   7.8861  135.288   2.8899  136.062   2.8980 -0.7735901 4.092623 
1 1 1    3    4   33 o   76.322   1.8273   58.500   2.7457   58.265   4.2723   58.665   3.5837   76.166   2.8046   76.477   2.3430 -0.3111038 3.654515 
1 1 1    3    4   34 o   81.229   2.1023   66.058   3.3482   64.686   4.3072   68.153   5.3227   80.217   2.6847   82.242   3.2360 -2.024902 4.204684 
1 1 1    3    4   35 o   70.500   1.7573   50.280   2.4548   47.788   3.6790   52.280   3.2957   68.884   2.6704   72.117   2.2850 -3.232964 3.514617 
1 1 1    3    4   36 f   30.660   3.5954   9.9861   2.1208   8.9660   3.1665   10.816   2.8560   28.863   5.6879   32.458   4.3995 -3.595144 7.190835 
1 1 1    3    4   37 o   33.581   3.2738   11.700   2.1974   12.272   3.1411   11.152   3.0751   34.401   4.5655   32.760   4.6933 1.640877 6.547537 
1 1 1    3    4   38 o   43.543   2.6831   19.719   2.3141   16.846   3.2978   22.506   3.2480   40.283   4.0934   46.803   3.4699 -6.520386 5.366182 
1 1 1    3    4   39 o   40.248   5.0850   18.528   4.0000   20.552   5.8939   16.799   5.4463   42.677   6.9052   37.818   7.4664 4.859173 10.17003 
1 1 1    3    4   40 o   56.480   6.2157   0.0000   0.0000  ?   ?    35.893   7.0213  ?   ?    56.480   6.2157      ?      ? 
1 1 1    3    5    0 o  258.923   3.9564  671.456   20.464  678.499   29.258  664.711   28.632  260.251   5.6269  257.595   5.5634 0.000000 0.000000 
1 1 1    3    5    1 o  879.617   10.904  7778.90  191.831  7767.75  270.921  7790.11  271.659  878.988   15.411  880.246   15.431 -1.258545 21.80846 
1 1 1    3    5    2 o  612.526   8.4695  3768.72  101.866  3789.83  132.265  3737.93  159.704  614.826   10.756  610.226   13.086 4.599854 16.93908 
1 1 1    3    5    3 o  403.057   4.6644  1624.62   37.167  1616.30   48.927  1635.96   57.152  401.867   6.0874  404.247   7.0690 -2.379791 9.328819 
1 1 1    3    5    4 o  156.070   1.8425  243.816   5.6995  242.115   8.6446  245.124   7.5804  155.586   2.7781  156.553   2.4210 -0.9670715 3.684984 
1 1 1    3    5    5 o  176.607   2.0818  311.626   7.2684  309.682   9.5644  314.283   11.182  175.959   2.7178  177.255   3.1543 -1.295898 4.163629 
1 1 1    3    5    6 o  112.210   1.4744  125.817   3.3071  129.501   4.7723  122.414   4.5870  113.789   2.0970  110.631   2.0731 3.157310 2.948758 
1 1 1    3    5    7 o  222.773   2.6087  494.925   11.447  506.514   17.900  486.906   14.890  224.958   3.9786  220.588   3.3751 4.369461 5.217370 
1 1 1    3    5    8 o  146.796   1.7589  215.931   5.1276  218.706   6.8803  212.465   7.6900  147.862   2.3266  145.730   2.6384 2.132065 3.517730 
1 1 1    3    5    9 f  422.066   4.5352  1783.49   38.237  1840.20   55.752  1733.13   52.542  428.374   6.5074  415.758   6.3188 12.61624 9.070491 
1 1 1    3    5   10 o  174.352   2.2224  304.198   7.7497  303.813   10.986  304.579   10.934  174.242   3.1524  174.462   3.1336 -0.2201843 4.444899 
1 1 1    3    5   11 o  183.967   2.0960  339.032   7.4689  336.834   12.169  340.361   9.4606  183.478   3.3161  184.457   2.5645 -0.9794159 4.191989 
1 1 1    3    5   12 o  294.402   3.4436  862.516   19.913  893.640   31.515  841.831   25.692  298.774   5.2741  290.030   4.4292 8.743042 6.887175 
1 1 1    3    5   13 o  215.275   2.8040  461.442   10.801  468.740   20.614  458.681   12.682  216.415   4.7626  214.134   2.9611 2.280899 5.608074 
1 1 1    3    5   14 o  302.201   5.0712  913.011   22.749  917.628   56.062  912.101   24.891  302.480   9.2670  301.922   4.1220 0.5575562 10.14240 
1 1 1    3    5   15 o  282.815   3.3091  802.959   18.652  760.867   27.073  840.993   25.734  275.727   4.9093  289.903   4.4384 -14.17621 6.618215 
1 1 1    3    5   16 o  160.480   2.3722  255.612   7.3910  265.981   12.103  249.447   9.3334  163.048   3.7116  157.913   2.9552 5.134491 4.744364 
1 1 1    3    5   17 o  266.191   3.0071  712.309   15.585  694.558   24.930  723.699   19.969  263.435   4.7317  268.948   3.7124 -5.512726 6.014217 
1 1 1    3    5   18 o  135.072   1.7159  184.389   4.5288  173.040   7.0945  192.195   5.8835  131.523   2.6971  138.620   2.1222 -7.097183 3.431874 
1 1 1    3    5   19 f  300.415   4.0098  905.123   22.746  901.034   39.234  907.193   27.917  299.814   6.5431  301.016   4.6371 -1.201721 8.019616 
1 1 1    3    5   20 o  247.087   3.1354  617.870   13.600  597.727   26.419  625.132   15.863  244.235   5.4085  249.939   3.1734 -5.703186 6.270742 
1 1 1    3    5   21 o  135.927   1.7519  185.368   4.6138  182.757   7.4972  186.960   5.8535  135.146   2.7737  136.708   2.1409 -1.562271 3.503841 
1 1 1    3    5   22 o  122.892   1.7277  150.264   4.1687  155.549   6.6051  146.764   5.3744  124.671   2.6490  121.113   2.2187 3.557480 3.455427 
1 1 1    3    5   23 o  199.180   2.4418  394.549   9.5387  411.374   15.188  383.592   12.257  202.633   3.7478  195.727   3.1313 6.906647 4.883699 
1 1 1    3    5   24 o  103.671   1.7202  107.585   3.5658  106.991   5.0911  108.158   4.9958  103.388   2.4621  103.953   2.4029 -0.5646744 3.440365 
1 1 1    3    5   25 o  200.997   2.3663  401.577   9.1026  415.859   15.407  393.918   11.282  203.664   3.7824  198.329   2.8443 5.334610 4.732514 
1 1 1    3    5   26 o  165.777   2.0365  273.846   6.4717  280.301   10.885  270.318   8.0487  167.242   3.2544  164.313   2.4492 2.928528 4.073000 
1 1 1    3    5   27 o  142.093   1.8210  203.434   5.0416  196.710   8.0296  207.811   6.4775  140.117   2.8653  144.070   2.2480 -3.953308 3.641961 
1 1 1    3    5   28 o   84.332   1.9624   71.013   3.2365   72.462   5.1720   70.081   4.1492   85.019   3.0417   83.645   2.4803 1.373604 3.924732 
1 1 1    3    5   29 o  179.880   2.1789  321.539   7.4987  334.303   12.713  314.729   9.2863  182.526   3.4825  177.234   2.6198 5.292236 4.357839 
1 1 1    3    5   30 o   69.529   1.6666   48.434   2.3154   48.412   3.2055   48.459   3.3481   69.515   2.3056   69.543   2.4072 -0.2801514E-01 3.333251 
1 1 1    3    5   31 o  126.252   1.6996  159.410   4.2858  166.095   6.2608  153.514   5.8792  128.735   2.4317  123.770   2.3751 4.965088 3.399124 
1 1 1    3    5   32 o   61.862   2.0106   37.884   2.4603   41.892   3.8356   35.083   3.2070   64.593   2.9691   59.131   2.7118 5.462219 4.021099 
1 1 1    3    5   33 o   98.475   1.7218   96.111   3.3273  103.323   5.3193   91.475   4.2646  101.446   2.6218   95.505   2.2327 5.940903 3.443619 
1 1 1    3    5   34 o   46.076   2.5530   21.447   2.3487   23.005   3.3372   19.918   3.3063   47.749   3.4945   44.404   3.7229 3.345409 5.106074 
1 1 1    3    5   35 o   12.347   3.7729  -0.6933   1.7885   1.0338   2.5508  -2.3632   2.5082   14.319   5.7750   10.376   4.8568 3.943213 7.545823 
1 1 1    3    5   36 f   42.769   2.2344   18.589   1.9076   17.531   2.7226   19.609   2.6737   41.549   3.2764   43.989   3.0390 -2.440575 4.468820 
1 1 1    3    5   37 o   31.235   3.6334   10.369   2.1911   12.480   3.1713   8.4419   3.0308   34.661   4.5748   27.809   5.6460 6.851795 7.266742 
1 1 1    3    5   38 o   21.189   4.8331   5.0384   2.3730   3.7149   3.6884   5.9730   3.0996   19.424   7.1791   22.954   6.4728 -3.529928 9.666286 
1 1 1    3    5   39 o   26.279   6.1662   8.4902   3.7925   9.4321   5.4258   7.5904   5.3031   27.485   8.7674   25.073   8.6731 2.412016 12.33250 
1 1 1    3    5   40 o   55.978   4.2608   34.463   4.7289   29.441   6.2667   41.105   7.2067   51.229   6.1164   60.727   5.9337 -9.497421 8.521688 
1 1 1    3    6    0 o  288.789   4.3955  835.494   25.361  838.312   35.972  832.709   35.760  289.273   6.2241  288.305   6.2082 0.000000 0.000000 
1 1 1    3    6    1 o  290.078   4.0372  838.334   22.806  825.999   29.006  858.306   36.910  287.319   5.0478  292.837   6.3020 -5.518097 8.074389 
1 1 1    3    6    2 o  467.858   6.4653  2198.46   59.496  2223.06   77.650  2163.49   92.586  471.120   8.2410  464.595   9.9641 6.524872 12.93054 
1 1 1    3    6    3 o  671.727   8.3159  4527.74  111.715  4555.32  158.960  4500.82  157.035  673.741   11.797  669.713   11.724 4.027832 16.63188 
1 1 1    3    6    4 o  524.089   6.4860  2753.37   67.978  2777.11   96.943  2730.41   95.348  526.306   9.2098  521.873   9.1352 4.433044 12.97193 
1 1 1    3    6    5 o  224.986   2.4304  506.426   10.936  505.247   15.440  507.613   15.492  224.723   3.4354  225.248   3.4388 -0.5253906 4.860736 
1 1 1    3    6    6 o  207.586   2.4308  429.523   9.9373  440.623   15.560  421.876   12.914  209.831   3.7076  205.340   3.1446 4.490662 4.861601 
1 1 1    3    6    7 o  134.981   1.6344  181.868   4.3512  184.578   6.7621  179.953   5.6842  135.834   2.4891  134.128   2.1190 1.705627 3.268898 
1 1 1    3    6    8 o  219.325   2.7499  479.920   12.030  502.345   17.809  461.096   16.316  224.018   3.9749  214.633   3.8009 9.385162 5.499710 
1 1 1    3    6    9 o  163.232   1.8647  267.196   5.8995  264.052   9.5838  269.114   7.4858  162.447   2.9498  164.017   2.2820 -1.569992 3.729497 
1 1 1    3    6   10 o  168.747   2.2219  283.675   6.7060  287.723   12.803  282.144   7.8723  169.550   3.7755  167.943   2.3437 1.607101 4.443816 
1 1 1    3    6   11 o  421.239   4.8949  1773.31   40.648  1806.90   63.327  1749.77   53.009  424.550   7.4581  417.928   6.3418 6.622223 9.789886 
1 1 1    3    6   12 o  182.935   2.0856  337.511   7.4667  320.744   11.687  349.073   9.7055  179.058   3.2636  186.812   2.5977 -7.753799 4.171213 
1 1 1    3    6   13 o  315.645   3.7015  985.914   22.797  1047.88   36.995  947.979   28.945  323.520   5.7176  307.770   4.7024 15.74976 7.402905 
1 1 1    3    6   14 o  528.503   8.7555  2845.70   70.356  2747.77  166.388  2867.02   77.638  522.023   15.937  534.984   7.2562 -12.96130 17.51100 
1 1 1    3    6   15 o  572.682   6.6460  3288.74   75.292  3298.43  115.374  3281.55   99.367  573.285   10.062  572.079   8.6848 1.206299 13.29207 
1 1 1    3    6   16 o  218.881   2.6292  473.691   11.220  503.990   18.252  455.287   14.225  224.430   4.0664  213.332   3.3340 11.09828 5.258425 
1 1 1    3    6   17 o  452.779   5.6382   0.0000   0.0000  ?   ?   2052.64   51.057  ?   ?   452.779   5.6382      ?      ? 
1 1 1    3    6   18 o  349.084   4.4834  1213.51   28.022  1237.67   53.468  1204.35   32.902  351.318   7.6097  346.851   4.7430 4.466736 8.966743 
1 1 1    3    6   19 o  152.109   2.1062  229.272   5.4601  235.745   11.260  227.282   6.2432  153.479   3.6683  150.740   2.0709 2.738968 4.212497 
1 1 1    3    6   20 o  228.861   3.2063   0.0000   0.0000  ?   ?   524.175   14.676  ?   ?   228.861   3.2063      ?      ? 
1 1 1    3    6   21 o  307.641   4.7328   0.0000   0.0000  ?   ?   948.231   29.120  ?   ?   307.641   4.7328      ?      ? 
1 1 1    3    6   22 o  290.834   3.4330  850.023   19.827  831.438   29.694  864.975   26.634  287.909   5.1568  293.760   4.5333 -5.850342 6.866086 
1 1 1    3    6   23 o  167.197   2.3383  275.549   6.8842  289.328   13.583  270.785   7.9859  169.906   3.9973  164.488   2.4275 5.418396 4.676632 
1 1 1    3    6   24 o  253.593   2.9018  643.602   14.195  649.505   23.449  640.188   17.834  254.420   4.6083  252.767   3.5277 1.653336 5.803524 
1 1 1    3    6   25 f  213.762   2.8914  466.312   12.106  410.429   18.414  508.849   16.065  202.209   4.5532  225.316   3.5650 -23.10730 5.782784 
1 1 1    3    6   26 o  183.109   2.1945  334.948   7.7334  339.679   12.861  332.268   9.6788  184.070   3.4935  182.148   2.6568 1.921631 4.388971 
1 1 1    3    6   27 o  114.717   1.8775  135.404   3.9505  122.658   7.0144  141.325   4.7809  110.613   3.1707  118.821   2.0118 -8.207626 3.755099 
1 1 1    3    6   28 o   99.265   1.5835   99.219   3.0581   96.268   4.8951  101.107   3.9163   98.031   2.4967  100.499   1.9484 -2.467606 3.167025 
1 1 1    3    6   29 o   79.798   1.6696   63.666   2.5660   64.204   4.2540   63.358   3.2173   80.046   2.6573   79.551   2.0221 0.4951553 3.339170 
1 1 1    3    6   30 o  106.397   1.7170  112.774   3.5960  117.118   5.6541  109.824   4.6599  108.090   2.6154  104.705   2.2252 3.385254 3.433979 
1 1 1    3    6   31 o   48.087   2.2347   23.204   2.1471   22.966   2.9650   23.466   3.1134   47.831   3.0994   48.342   3.2202 -0.5109406 4.469478 
1 1 1    3    6   32 o   80.455   1.6584   64.786   2.6661   67.560   3.8742   62.291   3.6745   82.087   2.3598   78.824   2.3308 3.263168 3.316869 
1 1 1    3    6   33 o  119.300   1.6673  142.756   3.9772  139.325   5.5533  146.368   5.6986  117.829   2.3565  120.770   2.3593 -2.941063 3.334566 
1 1 1    3    6   34 o   40.676   2.5150   16.703   2.0454   16.749   2.9282   16.659   2.8584   40.726   3.5950   40.625   3.5180 0.1009483 5.029935 
1 1 1    3    6   35 o   72.233   1.6396   52.476   2.3682   51.190   3.3417   53.773   3.3565   71.340   2.3421   73.126   2.2950 -1.786049 3.279122 
1 1 1    3    6   36 o   28.240   3.3928   8.3869   1.8385   10.731   2.6804   6.3042   2.5265   32.340   4.1441   24.141   5.3731 8.198395 6.785543 
1 1 1    3    6   37 o   73.530   1.9712   54.589   2.8909   60.196   4.2594   49.801   3.9363   77.022   2.7651   70.039   2.8100 6.982323 3.942325 
1 1 1    3    6   38 o   30.040   3.7264   9.7198   2.1918   10.371   3.1926   9.1397   3.0144   31.237   5.1103   28.842   5.4250 2.394915 7.452856 
1 1 1    3    6   39 o   17.415   5.2784   1.0881   3.1008   2.5240   5.4297   0.3931   3.7774   19.501   8.1983   15.329   6.6508 4.171997 10.55679 
1 1 1    3    6   40 o   22.955   6.2749   5.7742   4.2459   2.8462   5.9687   8.7734   6.0410   19.974   8.5047   25.936   9.2285 -5.961802 12.54972 
1 1 1    3    6   41 o   25.857   9.3992   0.0000   0.0000  ?   ?    9.6047   6.2961  ?   ?    25.857   9.3992      ?      ? 
1 1 1    3    7    0 o  291.210   5.4775  832.005   29.172  805.753   34.602  896.525   54.246  283.587   6.1070  298.834   9.0948 0.000000 0.000000 
1 1 1    3    7    1 o  423.346   5.8521  1800.86   48.786  1825.88   63.889  1765.87   75.557  426.960   7.4819  419.733   9.0006 7.226440 11.70426 
1 1 1    3    7    2 o  208.195   2.9168  435.450   11.967  422.938   18.438  444.558   15.731  205.590   4.4843  210.799   3.7312 -5.209656 5.833560 
1 1 1    3    7    3 o  296.060   4.1090  880.308   23.969  861.497   37.032  893.870   31.444  293.297   6.3131  298.824   5.2613 -5.526947 8.218066 
1 1 1    3    7    4 o  371.090   4.6004  1379.79   34.143  1377.25   48.173  1382.34   48.398  370.749   6.4967  371.431   6.5151 -0.6823425 9.200744 
1 1 1    3    7    5 o  338.181   3.9245  1144.50   26.235  1153.29   40.363  1138.08   34.522  339.259   5.9487  337.102   5.1205 2.157318 7.848959 
1 1 1    3    7    6 o  127.398   1.7139  162.625   3.9093  161.770   7.4153  162.955   4.6005  127.156   2.9158  127.641   1.8021 -0.4853973 3.427794 
1 1 1    3    7    7 o  282.603   4.7425  800.687   19.889  801.245   48.964  800.577   21.765  282.393   8.6694  282.812   3.8480 -0.4191589 9.485024 
1 1 1    3    7    8 o  325.801   4.5265  1067.32   29.030  1081.01   37.976  1048.08   45.029  328.406   5.7818  323.196   6.9662 5.210541 9.053024 
1 1 1    3    7    9 o  121.024   1.4482  146.298   3.3663  147.266   5.6153  145.755   4.2059  121.331   2.3140  120.717   1.7420 0.6147385 2.896445 
1 1 1    3    7   10 o  215.592   2.4352  461.267   10.040  477.943   17.028  452.380   12.431  218.537   3.8959  212.647   2.9228 5.889511 4.870391 
1 1 1    3    7   11 o  234.840   2.9491  551.514   13.842  561.338   20.008  542.496   19.170  236.843   4.2240  232.838   4.1166 4.004700 5.898189 
1 1 1    3    7   12 o  560.217   6.1951  3164.92   67.825  3061.02  107.124  3234.44   87.626  552.324   9.6975  568.109   7.7121 -15.78473 12.39024 
1 1 1    3    7   13 o  499.284   5.5517  2488.01   53.348  2535.31   88.811  2461.31   66.729  502.841   8.8310  495.728   6.7304 7.112762 11.10335 
1 1 1    3    7   14 o  171.569   2.3640  296.042   7.6802  289.544   13.114  299.433   9.4749  170.118   3.8545  173.020   2.7381 -2.901627 4.728029 
1 1 1    3    7   15 o  298.256   3.8355  886.780   20.533  899.054   38.968  882.062   24.159  299.607   6.5032  296.904   4.0685 2.703217 7.671024 
1 1 1    3    7   16 o  406.227   5.1837  1651.62   37.975  1657.62   71.325  1649.25   44.863  406.571   8.7715  405.884   5.5266 0.6866455 10.36735 
1 1 1    3    7   17 o  393.461   5.0516  1533.91   35.325  1589.70   68.470  1513.67   41.237  398.092   8.5997  388.830   5.3028 9.262482 10.10319 
1 1 1    3    7   18 o  168.767   2.4007  281.338   7.4916  294.540   13.616  275.606   8.9716  171.551   3.9685  165.982   2.7026 5.569046 4.801373 
1 1 1    3    7   19 o  246.101   3.0936  624.068   13.750  564.588   25.063  649.680   16.446  237.399   5.2788  254.803   3.2273 -17.40410 6.187140 
1 1 1    3    7   20 o  211.999   2.7526  447.985   10.010  453.814   20.371  446.130   11.494  212.840   4.7855  211.157   2.7217 1.682968 5.505268 
1 1 1    3    7   21 f  199.480   2.8417   0.0000   0.0000  ?   ?   398.229   11.337  ?   ?   199.480   2.8417      ?      ? 
1 1 1    3    7   22 o  131.872   2.0768  169.855   4.9865  184.261   9.3877  164.193   5.8855  135.646   3.4604  128.097   2.2973 7.548798 4.153499 
1 1 1    3    7   23 o  219.289   2.5380  483.114   10.803  476.155   17.471  487.422   13.745  217.957   4.0079  220.622   3.1151 -2.664749 5.076101 
1 1 1    3    7   24 o   96.138   1.5438   93.008   2.8762   90.410   4.6537   94.613   3.6586   95.036   2.4484   97.240   1.8812 -2.204559 3.087646 
1 1 1    3    7   25 o  163.695   2.5096  265.804   7.9372  279.204   13.183  258.185   9.9409  166.852   3.9506  160.538   3.0961 6.313919 5.019255 
1 1 1    3    7   26 o   59.106   1.7401   34.493   1.9799   36.749   3.3280   33.257   2.4632   60.572   2.7471   57.641   2.1367 2.931267 3.480269 
1 1 1    3    7   27 o  139.518   1.8149  192.902   4.8280  201.778   8.2584  188.293   5.9508  141.897   2.9100  137.139   2.1696 4.758392 3.629804 
1 1 1    3    7   28 o  108.289   1.6387  117.424   3.4063  117.510   5.6805  117.375   4.2565  108.297   2.6226  108.281   1.9655 0.1644897E-01 3.277424 
1 1 1    3    7   29 o   90.886   1.6284   82.221   2.8296   84.471   4.7916   81.017   3.5062   91.814   2.6094   89.958   1.9488 1.856285 3.256845 
1 1 1    3    7   30 o   59.988   1.9959   36.245   2.3617   35.088   3.6232   37.100   3.1141   59.136   3.0635   60.839   2.5593 -1.702904 3.991826 
1 1 1    3    7   31 o   79.867   2.1019   64.437   3.3161   66.959   4.4107   61.157   5.0294   81.702   2.6993   78.031   3.2227 3.670952 4.203755 
1 1 1    3    7   32 o   49.576   2.0979   24.723   2.0768   23.473   2.9651   25.927   2.9097   48.336   3.0672   50.816   2.8630 -2.479504 4.195756 
1 1 1    3    7   33 o   59.613   1.9483   35.269   2.3028   32.439   3.0247   39.173   3.5519   56.814   2.6619   62.411   2.8456 -5.597057 3.896511 
1 1 1    3    7   34 o   77.737   1.6274   60.645   2.5275   56.879   3.5263   64.624   3.6246   75.251   2.3430   80.223   2.2591 -4.972168 3.254744 
1 1 1    3    7   35 o   74.654   1.6388   55.949   2.4442   58.808   3.5563   53.390   3.3649   76.456   2.3257   72.852   2.3094 3.603752 3.277566 
1 1 1    3    7   36 o   57.690   2.1251   33.838   2.4439   32.499   3.5581   35.033   3.3627   56.569   3.1449   58.811   2.8589 -2.242226 4.250156 
1 1 1    3    7   37 o   51.403   2.3216   26.699   2.3741   30.038   3.5828   24.085   3.1700   54.232   3.3033   48.574   3.2630 5.657616 4.643170 
1 1 1    3    7   38 o   20.813   4.9063   4.5211   2.3999   3.2324   3.1332   6.3503   3.7329   18.147   6.6272   23.480   7.2365 -5.333433 9.812600 
1 1 1    3    7   39 o   52.867   3.4502   29.723   3.5100   30.924   5.8440   29.045   4.3900   53.220   5.4904   52.515   4.1798 0.7054329 6.900435 
1 1 1    3    7   40 o   42.990   5.3629   22.109   4.4475   17.182   5.9636   28.283   6.6760   36.687   8.3178   49.292   6.7718 -12.60522 10.72585 
1 1 1    3    7   41 o   17.470   7.9381   0.0000   0.0000  ?   ?    0.4164   6.0461  ?   ?    17.470   7.9381      ?      ? 
1 1 1    3    8    0 o   92.850   1.8026   87.333   3.2741   91.519   4.2859   81.467   5.0735   95.581   2.2448   90.119   2.8210 0.000000 0.000000 
1 1 1    3    8    1 o  379.356   5.2985  1418.16   38.550  1528.76   65.508  1359.57   47.680  390.349   8.3910  368.362   6.4719 21.98721 10.59691 
1 1 1    3    8    2 o  131.082   1.9047  170.380   4.8467  178.047   7.9471  165.840   6.1158  133.404   2.9786  128.760   2.3749 4.643875 3.809444 
1 1 1    3    8    3 o  290.748   4.0453  845.339   22.988  854.237   36.716  839.602   29.481  291.948   6.2881  289.548   5.0908 2.400879 8.090512 
1 1 1    3    8    4 o  241.773   2.8205  586.518   13.543  572.497   20.258  597.849   18.212  239.139   4.2356  244.407   3.7257 -5.267670 5.640993 
1 1 1    3    8    5 o  186.462   2.3994  349.395   8.1172  344.441   15.028  351.435   9.6451  185.497   4.0508  187.428   2.5730 -1.930374 4.798886 
1 1 1    3    8    6 o  381.232   4.8393  1466.85   33.618  1435.47   61.642  1480.13   40.108  378.073   8.1521  384.390   5.2171 -6.317291 9.678628 
1 1 1    3    8    7 o   93.682   1.1919   87.711   2.1292   88.008   3.6060   87.552   2.6382   93.800   1.9221   93.563   1.4098 0.2373886 2.383754 
1 1 1    3    8    8 o  280.666   3.5000  788.733   19.640  800.048   28.218  778.102   27.352  282.614   4.9924  278.719   4.9067 3.895172 6.999969 
1 1 1    3    8    9 o  283.668   3.1653  805.770   17.382  804.533   28.395  806.511   21.982  283.456   5.0087  283.879   3.8718 -0.4236755 6.330690 
1 1 1    3    8   10 o  157.493   1.9031  247.369   5.8900  252.074   9.2733  244.187   7.6258  158.740   2.9209  156.245   2.4403 2.494965 3.806163 
1 1 1    3    8   11 o  314.153   4.1591  986.609   24.566  992.753   42.855  983.602   29.980  314.814   6.8065  313.493   4.7817 1.320190 8.318195 
1 1 1    3    8   12 o  479.599   6.1557  2266.85   52.062  2390.42  102.572  2223.97   60.425  487.955   10.510  471.243   6.4112 16.71237 12.31147 
1 1 1    3    8   13 o  315.699   5.2738  1002.46   24.949  992.445   60.531  1004.51   27.383  314.555   9.6217  316.843   4.3212 -2.287872 10.54756 
1 1 1    3    8   14 o  281.772   3.7416  800.227   20.039  776.931   33.881  812.760   24.852  278.552   6.0817  284.993   4.3601 -6.441498 7.483136 
1 1 1    3    8   15 o  236.668   2.9951   0.0000   0.0000  ?   ?   560.301   14.177  ?   ?   236.668   2.9951      ?      ? 
1 1 1    3    8   16 o  197.769   2.5695  390.400   8.7248  393.120   17.708  389.528   10.026  198.197   4.4672  197.340   2.5404 0.8563995 5.138969 
1 1 1    3    8   17 f  153.877   2.0766   0.0000   0.0000  ?   ?   236.829   6.3907  ?   ?   153.877   2.0766      ?      ? 
1 1 1    3    8   18 o  191.369   2.7876  369.191   10.566  344.153   15.760  389.634   14.241  185.419   4.2499  197.319   3.6086 -11.89998 5.575226 
1 1 1    3    8   19 o  275.903   3.5132  750.654   16.392  784.890   34.317  740.532   18.659  279.791   6.1326  272.015   3.4297 7.775543 7.026461 
1 1 1    3    8   20 o  306.599   3.8618  942.637   20.481  941.535   41.011  943.003   23.640  306.297   6.6947  306.902   3.8515 -0.6049805 7.723536 
1 1 1    3    8   21 o  167.360   3.0898  277.044   6.9028  285.584   19.452  275.814   7.3833  168.688   5.7658  166.032   2.2235 2.656006 6.179665 
1 1 1    3    8   22 o  193.314   2.5616  369.830   8.3838  382.837   17.481  365.944   9.5543  195.409   4.4729  191.219   2.4983 4.189621 5.123270 
1 1 1    3    8   23 o   96.740   1.5429   92.305   2.8508   98.133   4.8764   89.279   3.5138   99.017   2.4624   94.463   1.8599 4.554306 3.085865 
1 1 1    3    8   24 o   64.695   1.6296   40.944   2.0086   44.967   3.4779   38.930   2.4604   67.018   2.5947   62.372   1.9724 4.645588 3.259265 
1 1 1    3    8   25 o  109.557   1.7714  120.182   3.8810  118.176   5.4858  122.191   5.4913  108.641   2.5247  110.473   2.4854 -1.832130 3.542775 
1 1 1    3    8   26 o   92.476   1.5682   84.768   2.7559   88.295   4.7436   82.972   3.3860   93.899   2.5259   91.054   1.8593 2.844872 3.136465 
1 1 1    3    8   27 o   52.582   2.2204   27.197   2.2000   29.259   3.8804   26.221   2.6707   54.002   3.5929   51.161   2.6101 2.840397 4.440859 
1 1 1    3    8   28 o  102.056   1.8813  104.790   3.4161  103.421   6.5303  105.306   4.0083  101.549   3.2154  102.564   1.9540 -1.014725 3.762565 
1 1 1    3    8   29 o  127.974   2.2393  155.174   5.3293  189.144   9.8780  141.226   6.3295  137.245   3.5987  118.703   2.6661 18.54136 4.478665 
1 1 1    3    8   30 o  106.479   1.7403  112.835   3.6302  117.447   5.7977  109.861   4.6560  108.236   2.6783  104.723   2.2230 3.512939 3.480629 
1 1 1    3    8   31 o  102.628   2.1114  104.820   4.1948  109.385   6.9232  102.172   5.2729  104.330   3.3179  100.926   2.6123 3.404053 4.222837 
1 1 1    3    8   32 o   81.914   1.6267   67.244   2.6635   68.446   3.8434   66.133   3.6945   82.615   2.3261   81.213   2.2746 1.402473 3.253386 
1 1 1    3    8   33 o   58.509   2.1187   34.433   2.4781   35.285   3.5702   33.640   3.4425   59.205   3.0152   57.813   2.9773 1.391468 4.237364 
1 1 1    3    8   34 o   40.174   2.6280   16.644   2.0597   14.702   3.1719   18.059   2.7085   38.047   4.1684   42.301   3.2014 -4.253738 5.255905 
1 1 1    3    8   35 o   62.187   1.8561   39.100   2.3003   40.615   3.1627   37.399   3.3516   63.494   2.4905   60.879   2.7527 2.615288 3.712147 
1 1 1    3    8   36 o   19.594   4.6848   3.9833   2.2841   1.5657   3.8487   5.2978   2.8380   17.187   7.0333   22.001   6.1903 -4.813578 9.369519 
1 1 1    3    8   37 o   28.980   4.4717   9.3063   2.4956   8.9584   3.2812   9.7838   3.8439   28.476   5.9542   29.484   6.6732 -1.007893 8.943420 
1 1 1    3    8   38 o   32.416   4.5411   11.860   2.8358   12.410   4.1455   11.376   3.8876   33.097   6.4941   31.736   6.3493 1.361860 9.082250 
1 1 1    3    8   39 o   29.319   5.4621   10.893   3.2031   9.2019   5.5192   11.752   3.9332   26.762   8.8569   31.876   6.3948 -5.114161 10.92415 
1 1 1    3    8   40 o   24.494   6.1407   7.2023   4.1934   12.501   5.9323   1.9101   5.9284   30.125   9.0903   18.864   8.2581 11.26121 12.28130 
1 1 1    3    9    0 o  315.677   5.5130  1020.78   31.023  954.077   58.108  1047.37   36.690  308.030   9.4518  323.323   5.6777 0.000000 0.000000 
1 1 1    3    9    1 o  282.046   4.9689  801.597   24.387  790.375   48.235  805.451   28.265  280.503   8.5979  283.589   4.9835 -3.086761 9.937769 
1 1 1    3    9    2 o  231.002   4.0116  524.170   14.348  551.408   33.898  518.226   15.836  234.444   7.2294  227.561   3.4795 6.882751 8.023199 
1 1 1    3    9    3 o  322.042   5.4758  1050.64   28.543  1024.42   62.386  1057.58   32.100  319.124   9.7746  324.960   4.9391 -5.835968 10.95155 
1 1 1    3    9    4 o  194.116   3.4067  367.002   10.136  393.653   24.376  361.430   11.146  198.171   6.1503  190.062   2.9321 8.109207 6.813480 
1 1 1    3    9    5 o  154.753   2.0266  232.273   5.1468  252.557   11.347  227.019   5.7751  158.853   3.5714  150.653   1.9167 8.199814 4.053246 
1 1 1    3    9    6 o  406.098   5.1705  1657.08   37.961  1651.39   70.857  1659.37   44.957  405.281   8.7417  406.915   5.5242 -1.634308 10.34091 
1 1 1    3    9    7 o  180.003   2.2833  328.275   7.1939  315.865   14.020  332.711   8.3815  177.635   3.9462  182.372   2.2979 -4.737061 4.566519 
1 1 1    3    9    8 o  221.944   2.8769  487.501   11.315  504.924   22.035  481.262   13.186  224.563   4.9063  219.325   3.0059 5.238342 5.753882 
1 1 1    3    9    9 o  202.480   2.5539  415.655   9.0949  398.735   17.581  421.838   10.627  199.602   4.4040  205.358   2.5875 -5.755768 5.107887 
1 1 1    3    9   10 o  416.159   5.5027  1720.42   42.597  1777.37   76.325  1694.66   51.335  420.951   9.0658  411.367   6.2396 9.583923 11.00550 
1 1 1    3    9   11 o  391.184   5.1619  1531.92   37.998  1536.96   66.121  1529.43   46.431  391.537   8.4438  390.831   5.9401 0.7061462 10.32385 
1 1 1    3    9   12 o  460.839   5.7286  2124.36   45.542  2136.37   91.724  2120.44   52.466  461.446   9.9388  460.232   5.6999 1.214630 11.45724 
1 1 1    3    9   13 o  255.636   4.2590  652.098   15.137  657.367   40.440  651.240   16.323  256.122   7.8946  255.150   3.1987 0.9725952 8.517996 
1 1 1    3    9   14 o  346.234   5.8289  1162.54   26.882  1255.26   76.799  1149.59   28.697  353.525   10.862  338.944   4.2333 14.58127 11.65772 
1 1 1    3    9   15 o  223.054   2.8426  500.510   11.008  492.415   21.846  503.265   12.745  221.806   4.9246  224.303   2.8410 -2.496368 5.685272 
1 1 1    3    9   16 o  248.501   3.2328  616.505   14.433  621.622   27.313  614.522   17.001  249.167   5.4809  247.835   3.4299 1.332214 6.465651 
1 1 1    3    9   17 o  130.919   1.9853  165.736   4.4565  182.655   9.2591  160.634   5.0842  135.109   3.4265  126.729   2.0059 8.380692 3.970503 
1 1 1    3    9   18 o  247.378   3.2153  619.897   14.574  594.768   26.340  630.985   17.496  243.657   5.4052  251.099   3.4839 -7.442093 6.430680 
1 1 1    3    9   19 f  251.901   3.2053  638.630   14.027  629.275   27.815  641.821   16.244  250.560   5.5506  253.243   3.2073 -2.683075 6.410589 
1 1 1    3    9   20 o  214.380   3.7915  419.551   10.080  515.534   32.235  409.148   10.612  226.548   7.1144  202.213   2.6240 24.33540 7.582916 
1 1 1    3    9   21 o  104.707   2.5293  111.471   3.4081  107.621   9.8605  111.993   3.6319  103.606   4.7587  105.809   1.7162 -2.202988 5.058690 
1 1 1    3    9   22 o  146.103   2.1083  203.512   4.9762  231.305   11.321  196.857   5.5400  151.939   3.7257  140.267   1.9748 11.67130 4.216691 
1 1 1    3    9   23 o  106.380   1.8155  114.274   3.4477  111.087   6.5314  115.505   4.0594  105.317   3.1009  107.443   1.8891 -2.126060 3.630976 
1 1 1    3    9   24 o  124.275   1.7558  153.817   4.2773  158.568   6.8040  150.713   5.5001  125.840   2.7034  122.709   2.2411 3.131119 3.511551 
1 1 1    3    9   25 o  166.863   2.1228  276.040   6.9201  292.216   11.181  265.996   8.8104  170.754   3.2739  162.971   2.7031 7.783340 4.245593 
1 1 1    3    9   26 o  138.102   1.8021  189.076   4.7452  197.403   8.1134  184.747   5.8501  140.359   2.8902  135.846   2.1532 4.513016 3.604128 
1 1 1    3    9   27 f   64.261   2.0012   42.027   2.3852   39.640   4.1978   43.164   2.8986   62.866   3.3387   65.656   2.2074 -2.790680 4.002446 
1 1 1    3    9   28 o   87.063   1.8796   75.510   2.8868   76.889   5.6374   75.019   3.3609   87.558   3.2192   86.568   1.9412 0.9903107 3.759235 
1 1 1    3    9   29 o   73.623   1.8191   54.266   2.6429   54.693   4.0919   53.961   3.4619   73.858   2.7701   73.388   2.3586 0.4696121 3.638215 
1 1 1    3    9   30 o   89.281   1.7370   77.966   3.0231   88.280   4.9725   71.918   3.8076   93.836   2.6496   84.726   2.2470 9.110291 3.474095 
1 1 1    3    9   31 o  148.269   1.9392  221.072   5.5501  218.745   9.1073  222.448   7.0001  147.579   3.0856  148.959   2.3497 -1.379501 3.878356 
1 1 1    3    9   32 o   45.006   2.2539   20.300   2.0203   23.068   2.9443   17.837   2.7772   47.904   3.0731   42.107   3.2978 5.796837 4.507724 
1 1 1    3    9   33 f   94.361   1.5590   89.359   2.9409   89.256   4.2190   89.456   4.1016   94.304   2.2369   94.419   2.1720 -0.1151505 3.117923 
1 1 1    3    9   34 o   81.828   1.6993   67.033   2.7396   69.096   4.2868   65.609   3.5619   82.850   2.5871   80.806   2.2040 2.044563 3.398611 
1 1 1    3    9   35 o   45.728   2.2581   21.179   2.0531   21.053   2.7551   21.337   3.0789   45.607   3.0204   45.849   3.3577 -0.2415810 4.516284 
1 1 1    3    9   36 o   64.959   2.2948   42.680   2.8774   44.025   4.7653   41.909   3.6098   65.613   3.6313   64.304   2.8068 1.309135 4.589616 
1 1 1    3    9   37 o   48.950   2.7015   24.697   2.6153   24.554   3.4490   24.890   4.0117   48.895   3.5270   49.005   4.0932 -0.1104546 5.403094 
1 1 1    3    9   38 o   22.916   5.2862   6.0307   2.7797   6.4680   4.0485   5.6406   3.8234   23.574   7.5787   22.257   7.3716 1.317638 10.57249 
1 1 1    3    9   39 o   18.532   5.3984   2.3872   3.0910   4.1341   5.2813   1.4770   3.8121   20.690   8.3242   16.373   6.8758 4.317024 10.79671 
1 1 1    3    9   40 o   31.394   6.4321   13.561   4.2714   13.838   6.0237   13.282   6.0576   31.777   9.0437   31.011   9.1488 0.7652149 12.86429 
1 1 1    3   10    0 o  209.365   3.7637  435.499   13.344  447.303   27.682  431.925   15.231  211.044   6.5725  207.686   3.6693 0.000000 0.000000 
1 1 1    3   10    1 o  343.294   4.5401  1175.83   29.149  1198.02   51.524  1165.39   35.349  345.505   7.4563  341.083   5.1819 4.422241 9.080161 
1 1 1    3   10    2 o  361.497   5.5142  1312.04   39.867  1312.22   56.399  1311.85   56.363  361.522   7.8003  361.473   7.7963 0.4943848E-01 11.02841 
1 1 1    3   10    3 o  141.016   2.0743  199.255   5.7229  197.590   9.0714  200.356   7.3759  140.517   3.2279  141.514   2.6061 -0.9974823 4.148571 
1 1 1    3   10    4 o  171.825   3.0404  290.450   8.1070  303.872   19.075  287.491   8.9561  174.135   5.4771  169.514   2.6417 4.621185 6.080890 
1 1 1    3   10    5 o  149.689   1.9933  224.856   5.3218  222.722   10.146  225.666   6.2508  149.179   3.4005  150.199   2.0808 -1.020279 3.986617 
1 1 1    3   10    6 o  319.951   4.2332  1022.97   25.402  1034.33   44.577  1017.51   30.911  321.144   6.9404  318.758   4.8487 2.386139 8.466374 
1 1 1    3   10    7 o  146.548   1.9230  215.580   4.8263  213.415   9.7900  216.275   5.5471  146.047   3.3517  147.050   1.8861 -1.002823 3.845928 
1 1 1    3   10    8 o  338.528   4.2959  1159.84   26.692  1117.08   48.145  1178.81   32.071  333.871   7.2101  343.185   4.6726 -9.314026 8.591825 
1 1 1    3   10    9 o  234.154   3.0248  549.070   12.768  547.688   23.963  549.618   15.089  233.914   5.1222  234.395   3.2187 -0.4803009 6.049512 
1 1 1    3   10   10 o  354.659   4.4409  1245.78   26.813  1286.07   55.428  1233.47   30.637  358.231   7.7363  351.087   4.3631 7.143890 8.881865 
1 1 1    3   10   11 o  288.835   3.7118  833.261   19.251  839.085   36.450  831.008   22.671  289.474   6.2959  288.196   3.9332 1.278137 7.423522 
1 1 1    3   10   12 o  552.853   6.8996  3038.48   65.164  3119.27  133.800  3013.35   74.611  557.184   12.007  548.523   6.8011 8.660950 13.79917 
1 1 1    3   10   13 o  371.264   4.7701  1360.84   31.311  1423.18   61.330  1338.87   36.414  376.791   8.1385  365.738   4.9781 11.05264 9.540230 
1 1 1    3   10   14 o  638.734   10.577  4094.64   93.699  4137.96  250.669  4087.60  101.022  638.846   19.619  638.623   7.9094 0.2231445 21.15322 
1 1 1    3   10   15 o  459.327   5.7597  2082.02   44.729  2177.91   93.666  2053.70   50.909  465.757   10.055  452.897   5.6204 12.86029 11.51942 
1 1 1    3   10   16 f  425.684   5.4659  1794.67   41.256  1865.88   80.314  1769.15   48.085  431.078   9.3155  420.289   5.7205 10.78928 10.93173 
1 1 1    3   10   17 o  132.492   1.9763  174.729   4.6028  177.483   9.0347  173.764   5.3491  133.179   3.3919  131.804   2.0292 1.374893 3.952580 
1 1 1    3   10   18 o  176.266   2.4580  299.158   7.3981  333.777   15.507  288.956   8.4179  182.581   4.2465  169.951   2.4766 12.63013 4.915912 
1 1 1    3   10   19 o  178.064   2.4558  311.294   7.6400  329.882   15.292  305.110   8.8196  181.499   4.2126  174.630   2.5252 6.869064 4.911519 
1 1 1    3   10   20 o  240.997   4.1962  559.632   14.222  616.377   38.265  550.536   15.320  247.490   7.7307  234.503   3.2664 12.98714 8.392427 
1 1 1    3   10   21 o  100.756   2.4199  101.612   3.1480  101.738   9.1571  101.595   3.3523  100.736   4.5451  100.777   1.6632 -0.4104614E-01 4.839863 
1 1 1    3   10   22 o  157.610   2.2088  238.863   5.6809  266.079   12.690  232.042   6.3530  162.939   3.8940  152.281   2.0860 10.65781 4.417550 
1 1 1    3   10   23 o  110.751   1.8779  116.811   3.5214  134.195   7.5206  111.930   3.9852  115.738   3.2490  105.765   1.8840 9.972763 3.755718 
1 1 1    3   10   24 o   49.177   2.3272   22.830   2.0125   27.207   4.0912   21.433   2.3115   52.085   3.9274   46.269   2.4978 5.816231 4.654460 
1 1 1    3   10   25 o  103.062   1.5734  105.231   3.0899  109.912   5.2913  102.809   3.8064  104.768   2.5252  101.356   1.8777 3.411545 3.146838 
1 1 1    3   10   26 o  184.389   2.2105  339.107   7.8143  346.851   13.137  334.866   9.7210  185.947   3.5325  182.831   2.6585 3.116318 4.421066 
1 1 1    3   10   27 o   70.386   1.6928   49.370   2.2520   50.388   3.9008   48.862   2.7580   70.909   2.7506   69.863   1.9738 1.046410 3.385532 
1 1 1    3   10   28 o   94.923   1.8874   88.977   3.1590   93.086   6.2140   87.545   3.6683   96.333   3.2253   93.512   1.9614 2.820396 3.774864 
1 1 1    3   10   29 o  103.879   1.7423  107.648   3.5579  110.770   5.6073  105.545   4.6032  105.114   2.6673  102.643   2.2423 2.470779 3.484583 
1 1 1    3   10   30 o   45.712   2.2336   20.867   1.9851   21.455   3.2292   20.511   2.5167   46.205   3.4943   45.218   2.7829 0.9875374 4.467104 
1 1 1    3   10   31 o   73.403   1.7890   54.164   2.5067   53.635   4.2206   54.452   3.1158   73.092   2.8872   73.714   2.1135 -0.6219788 3.578096 
1 1 1    3   10   32 o   61.403   1.9902   37.749   2.3810   38.521   3.8441   37.268   3.0328   61.877   3.1062   60.928   2.4888 0.9486237 3.980339 
1 1 1    3   10   33 o   45.387   2.2313   20.693   2.0224   22.084   2.9530   19.465   2.7756   46.819   3.1537   43.955   3.1573 2.864052 4.462543 
1 1 1    3   10   34 o   61.044   1.8805   36.951   2.2596   40.772   3.5898   34.444   2.9079   63.588   2.8227   58.500   2.4854 5.087814 3.760965 
1 1 1    3   10   35 o   49.097   2.1217   24.397   2.0734   24.131   2.7920   24.724   3.0960   48.829   2.8590   49.365   3.1358 -0.5365028 4.243447 
1 1 1    3   10   36 o   40.383   2.7793   16.707   2.2309   14.301   3.0564   19.451   3.2637   37.233   4.1044   43.533   3.7486 -6.299885 5.558616 
1 1 1    3   10   37 f   46.888   2.5627   22.689   2.3995   22.138   3.4631   23.197   3.3278   46.294   3.7403   47.481   3.5044 -1.186996 5.125464 
1 1 1    3   10   38 o   19.762   5.2029   3.9888   2.7490   3.8815   3.9905   4.0858   3.7925   19.697   7.4289   19.827   7.2863 -0.1303940 10.40571 
1 1 1    3   10   39 o   16.973   7.6590  -0.5304   5.5109  -0.5304   5.5109  ?   ?    16.973   7.6590  ?   ?       ?      ? 
1 1 1    3   10   40 o   33.600   6.3055   15.315   4.3061   14.720   5.9655   15.961   6.2220   32.951   8.8591   34.249   8.9752 -1.297707 12.61100 
1 1 1    3   11    0 o  141.751   2.6496  203.122   6.4132  198.233   12.975  204.703   7.3774  140.514   4.6279  142.988   2.5816 0.000000 0.000000 
1 1 1    3   11    1 o  242.502   3.2186  591.427   14.776  581.130   25.271  596.776   18.214  240.834   5.2466  244.171   3.7298 -3.337021 6.437259 
1 1 1    3   11    2 o  206.588   2.9164  427.397   11.777  426.758   18.748  427.813   15.136  206.435   4.5410  206.741   3.6606 -0.3063049 5.832722 
1 1 1    3   11    3 o  160.766   3.1008  262.768   9.5841  243.635   15.596  274.377   12.149  155.961   5.0001  165.571   3.6687 -9.609909 6.201655 
1 1 1    3   11    4 o  133.935   1.9025  179.988   4.7636  177.984   8.3664  180.949   5.7946  133.372   3.1365  134.499   2.1542 -1.126648 3.804987 
1 1 1    3   11    5 o  345.406   4.5597  1195.60   29.671  1195.56   51.471  1195.63   36.311  345.277   7.4536  345.534   5.2543 -0.2566528 9.119461 
1 1 1    3   11    6 o  336.484   4.4441  1134.84   28.187  1132.21   48.819  1136.16   34.522  336.093   7.2627  336.875   5.1239 -0.7817078 8.888274 
1 1 1    3   11    7 o  427.360   5.4012  1853.68   42.539  1770.24   75.995  1891.76   51.335  420.073   9.0454  434.648   5.9053 -14.57526 10.80244 
1 1 1    3   11    8 o  805.365   10.636  6537.13  161.328  6547.28  279.956  6532.08  197.400  804.721   17.395  806.010   12.245 -1.289185 21.27262 
1 1 1    3   11    9 o  464.631   6.1288  2157.53   53.388  2185.18   93.787  2144.28   64.936  466.609   10.050  462.653   7.0178 3.955994 12.25760 
1 1 1    3   11   10 o  261.808   3.3747  686.658   15.955  684.350   29.853  687.581   18.876  261.456   5.7091  262.160   3.6002 -0.7039795 6.749415 
1 1 1    3   11   11 o  193.420   2.5632  371.896   8.8266  379.495   17.001  369.092   10.328  194.746   4.3650  192.095   2.6881 2.650787 5.126316 
1 1 1    3   11   12 o  338.444   5.7645  1107.63   27.653  1206.66   73.538  1091.32   29.843  346.660   10.607  330.229   4.5186 16.43060 11.52904 
1 1 1    3   11   13 o  173.667   2.3422  302.182   7.2867  300.686   13.811  302.760   8.5778  173.353   3.9834  173.981   2.4652 -0.6276703 4.684496 
1 1 1    3   11   14 o  365.603   6.0642  1337.67   30.841  1344.15   82.235  1336.61   33.270  365.752   11.242  365.454   4.5519 0.2981567 12.12846 
1 1 1    3   11   15 o  335.976   4.2372  1113.15   24.067  1163.36   50.404  1098.33   27.391  340.668   7.3978  331.284   4.1340 9.383636 8.474501 
1 1 1    3   11   16 o  238.962   3.1560  562.981   13.274  589.882   26.198  553.690   15.396  242.686   5.3974  235.239   3.2724 7.447372 6.311986 
1 1 1    3   11   17 o  230.284   3.1250  536.497   13.726  512.222   22.931  550.052   17.135  226.137   5.0701  234.431   3.6546 -8.294815 6.249948 
1 1 1    3   11   18 o  218.209   2.8396  470.018   10.460  489.328   21.932  464.332   11.901  220.998   4.9620  215.420   2.7623 5.577972 5.679113 
1 1 1    3   11   19 o  284.847   3.6955  811.492   18.908  817.623   35.779  809.117   22.272  285.440   6.2673  284.255   3.9177 1.185211 7.391044 
1 1 1    3   11   20 o  128.438   1.9764  161.269   4.3622  172.642   8.9725  157.749   4.9919  131.305   3.4167  125.570   1.9877 5.735367 3.952791 
1 1 1    3   11   21 o  118.495   1.8274  141.451   3.6926  138.797   7.5194  142.295   4.2390  117.728   3.1936  119.261   1.7772 -1.532730 3.654750 
1 1 1    3   11   22 o  130.727   1.9224  175.698   4.3875  161.606   8.4811  180.847   5.1268  127.013   3.3387  134.441   1.9067 -7.427887 3.844758 
1 1 1    3   11   23 o   67.039   1.9183   45.921   2.2377   43.130   4.3718   46.913   2.6048   65.607   3.3318   68.470   1.9022 -2.862930 3.836547 
1 1 1    3   11   24 o   80.252   1.9670   63.705   3.0099   67.122   5.1569   61.940   3.7068   81.846   3.1504   78.658   2.3563 3.187813 3.934065 
1 1 1    3   11   25 o  145.978   1.8565  213.304   5.2202  213.917   8.6407  212.951   6.5508  146.112   2.9569  145.844   2.2458 0.2682953 3.713072 
1 1 1    3   11   26 o  105.226   1.8217  110.311   3.4053  112.238   6.5759  109.605   3.9806  105.810   3.1074  104.643   1.9020 1.166428 3.643301 
1 1 1    3   11   27 o   96.585   1.6110   92.083   2.9497   97.577   5.1229   89.358   3.6078   98.688   2.5955   94.481   1.9093 4.206604 3.222083 
1 1 1    3   11   28 o  143.064   2.1617  205.311   5.5148  205.232   10.537  205.341   6.4721  142.947   3.6855  143.180   2.2601 -0.2322845 4.323314 
1 1 1    3   11   29 o  105.275   1.6996  110.042   3.3954  114.238   5.8565  107.918   4.1673  106.740   2.7434  103.810   2.0072 2.930267 3.399240 
1 1 1    3   11   30 o   55.018   2.5128   30.154   2.5526   31.181   4.6352   29.707   3.0581   55.626   4.1664   54.409   2.8103 1.216656 5.025639 
1 1 1    3   11   31 o  119.450   1.7462  141.559   3.9746  148.263   6.8092  138.095   4.8950  121.518   2.8017  117.383   2.0851 4.135567 3.492448 
1 1 1    3   11   32 o   19.699   4.3698   3.6561   2.2610  -0.7104   3.5796   6.5543   2.9163   14.599   6.4039   24.800   5.9475 -10.20122 8.739684 
1 1 1    3   11   33 o   51.902   1.9789   27.098   2.0525   27.559   2.9725   26.678   2.8376   52.319   2.8408   51.486   2.7557 0.8322449 3.957772 
1 1 1    3   11   34 o   45.068   2.2926   20.543   2.0513   20.631   3.0965   20.475   2.7383   45.122   3.4312   45.014   3.0416 0.1077042 4.585250 
1 1 1    3   11   35 o   18.082   4.5846   3.0136   2.1499   1.8821   3.0875   4.0787   2.9955   16.376   6.4420   19.788   6.5249 -3.412596 9.169164 
1 1 1    3   11   36 o   50.629   2.4806   26.268   2.5099   25.491   3.5818   27.017   3.5181   49.864   3.5916   51.393   3.4227 -1.528873 4.961250 
1 1 1    3   11   37 o   45.962   4.6082   22.220   4.2360   22.220   4.2360  ?   ?    45.962   4.6082  ?   ?       ?      ? 
1 1 1    3   11   38 o   26.156   5.2548   8.2322   2.8908   7.2313   4.0279   9.2954   4.1512   24.520   7.5088   27.793   7.3531 -3.273092 10.50954 
1 1 1    3   11   39 o   30.468   5.7130   12.073   3.4729   10.583   6.0615   12.802   4.2374   27.989   9.2818   32.947   6.6636 -4.958406 11.42604 
1 1 1    3   11   40 o   27.235   5.9231   9.5798   3.3520   12.086   5.9809   8.4322   4.0474   28.912   9.2032   25.558   7.4587 3.353508 11.84614 
1 1 1    3   12    0 o  190.452   3.4763  357.040   11.030  375.748   23.558  351.787   12.483  193.460   6.1019  187.444   3.3323 0.000000 0.000000 
1 1 1    3   12    1 o  157.721   1.8795  249.208   5.8873  245.717   8.8319  252.000   7.8979  156.721   2.8177  158.720   2.4880 -1.998108 3.758946 
1 1 1    3   12    2 o  266.914   4.5868  711.756   19.432  717.476   43.982  710.369   21.661  267.410   8.2237  266.418   4.0651 0.9912720 9.173622 
1 1 1    3   12    3 o  325.217   4.5304  1059.93   28.865  1058.32   45.647  1061.01   37.261  324.949   7.0237  325.485   5.7240 -0.5363159 9.060730 
1 1 1    3   12    4 o  334.526   4.4284  1115.87   27.729  1135.32   48.924  1106.66   33.657  336.568   7.2680  332.484   5.0615 4.084198 8.856785 
1 1 1    3   12    5 o  304.411   4.0363  924.898   23.028  936.268   40.481  919.458   28.001  305.723   6.6206  303.099   4.6190 2.623566 8.072652 
1 1 1    3   12    6 o  303.135   3.7745  925.341   19.938  908.727   39.326  931.089   23.131  301.214   6.5279  305.056   3.7912 -3.842377 7.548972 
1 1 1    3   12    7 f  126.495   1.7889  163.771   4.0838  151.311   7.4983  169.025   4.8694  122.988   3.0484  130.001   1.8728 -7.013786 3.577734 
1 1 1    3   12    8 o  535.512   6.8340  2859.85   65.554  2916.64  124.964  2838.29   76.999  538.766   11.597  532.258   7.2332 6.507690 13.66802 
1 1 1    3   12    9 o  410.376   5.2224  1690.45   38.792  1679.40   72.230  1694.93   45.988  409.272   8.8242  411.480   5.5881 -2.207764 10.44475 
1 1 1    3   12   10 o  282.784   3.7502  803.936   20.079  789.399   34.328  811.495   24.754  280.789   6.1128  284.779   4.3463 -3.989410 7.500430 
1 1 1    3   12   11 o  213.317   2.8056  455.227   10.738  455.473   20.327  455.132   12.646  213.330   4.7642  213.304   2.9644 0.2586365E-01 5.611135 
1 1 1    3   12   12 o  250.047   3.2232  633.937   14.815  604.641   26.584  647.133   17.842  245.764   5.4085  254.331   3.5076 -8.567322 6.446317 
1 1 1    3   12   13 o  136.873   2.0523  187.077   5.1495  188.208   9.4139  186.594   6.1514  137.159   3.4318  136.587   2.2518 0.5722961 4.104593 
1 1 1    3   12   14 o  262.079   4.4968  707.633   19.575  652.890   40.721  724.083   22.323  255.169   7.9792  268.989   4.1494 -13.81940 8.993625 
1 1 1    3   12   15 f  325.741   4.0939  1059.18   22.929  1070.16   46.465  1055.65   26.362  326.711   7.1111  324.771   4.0585 1.940430 8.187716 
1 1 1    3   12   16 o  216.330   2.8094  464.365   10.318  476.151   21.381  460.786   11.781  218.049   4.9027  214.610   2.7448 3.439316 5.618758 
1 1 1    3   12   17 o  144.359   2.1903  202.811   5.7075  221.828   10.924  195.671   6.6938  148.865   3.6692  139.853   2.3931 9.012314 4.380633 
1 1 1    3   12   18 o  120.765   1.8803  143.448   3.7344  150.295   8.1366  141.621   4.2032  122.540   3.3200  118.990   1.7662 3.550438 3.760555 
1 1 1    3   12   19 o  112.304   2.4011  123.085   3.8542  130.898   10.091  121.750   4.1704  114.289   4.4146  110.319   1.8901 3.969955 4.802178 
1 1 1    3   12   20 o  195.404   2.5369   0.0000   0.0000  ?   ?   382.138   9.9146  ?   ?   195.404   2.5369      ?      ? 
1 1 1    3   12   21 o   60.572   2.0439   37.791   1.9269   35.060   4.3812   38.446   2.1455   59.152   3.7034   61.991   1.7305 -2.839108 4.087724 
1 1 1    3   12   22 o  119.775   1.8677  143.314   3.7507  144.214   7.8752  143.050   4.2656  119.978   3.2819  119.571   1.7837 0.4071655 3.735342 
1 1 1    3   12   23 o  101.328   1.8187  102.766   3.2125  102.872   6.3632  102.730   3.7217  101.333   3.1398  101.324   1.8365 0.9140015E-02 3.637438 
1 1 1    3   12   24 o   81.813   2.0004   67.373   3.1335   65.904   5.2248   68.198   3.9158   81.092   3.2215   82.533   2.3723 -1.440735 4.000758 
1 1 1    3   12   25 o   92.524   1.5935   85.095   2.8103   87.756   4.7949   83.702   3.4685   93.601   2.5613   91.448   1.8964 2.153419 3.186990 
1 1 1    3   12   26 o   98.774   1.9639   98.521   3.7859   94.217   5.9830  101.395   4.8894   96.937   3.0860  100.612   2.4298 -3.675308 3.927776 
1 1 1    3   12   27 f   71.628   1.7042   49.629   2.3048   56.674   4.0976   46.369   2.7875   75.202   2.7244   68.054   2.0480 7.147690 3.408324 
1 1 1    3   12   28 o   97.908   1.9080   94.441   3.2656   99.536   6.5205   92.735   3.7729   99.581   3.2740   96.234   1.9602 3.346725 3.815964 
1 1 1    3   12   29 o   66.212   1.8691   44.608   2.3531   41.785   3.9357   46.178   2.9356   64.528   3.0496   67.895   2.1619 -3.366615 3.738132 
1 1 1    3   12   30 o   61.855   1.9533   37.640   2.3496   41.545   3.8748   35.369   2.9549   64.322   3.0120   59.387   2.4878 4.934544 3.906593 
1 1 1    3   12   31 o  105.192   1.6832  111.193   3.4008  110.313   5.6501  111.694   4.2586  104.819   2.6952  105.566   2.0171 -0.7472534 3.366367 
1 1 1    3   12   32 o   79.563   2.0458   62.057   3.1430   69.841   5.2971   57.828   3.9047   83.265   3.1809   75.862   2.5735 7.402763 4.091598 
1 1 1    3   12   33 o   79.427   1.6261   63.030   2.5730   67.670   3.8524   59.293   3.4572   82.042   2.3478   76.813   2.2504 5.228958 3.252156 
1 1 1    3   12   34 f   41.503   2.4374   17.487   2.0189   17.467   2.7662   17.511   2.9533   41.497   3.3330   41.508   3.5575 -0.1116180E-01 4.874882 
1 1 1    3   12   35 o   42.983   2.9588   18.935   2.5329   18.189   3.4039   19.860   3.7914   42.079   4.0447   43.887   4.3195 -1.808517 5.917619 
1 1 1    3   12   36 o   65.793   2.0918   44.023   2.7496   41.260   3.8252   46.977   3.9551   63.641   3.0053   67.946   2.9105 -4.304287 4.183625 
1 1 1    3   12   37 o   22.178   4.9058   4.9826   2.7415   9.2477   3.9614   1.0619   3.7980   28.176   7.0420   16.180   6.8321 11.99565 9.811580 
1 1 1    3   12   38 o   38.162   3.9059   16.377   2.8403   14.126   4.2565   18.184   3.8135   35.066   6.2981   41.259   4.6214 -6.192726 7.811758 
1 1 1    3   12   39 o   24.656   5.9892   7.0016   3.2912   11.146   6.2367   5.4020   3.8747   28.124   9.4149   21.188   7.4055 6.935028 11.97841 
1 1 1    3   13    0 o  241.215   4.3195  582.010   17.852  586.067   36.232  580.710   20.516  241.606   7.5141  240.823   4.2625 0.000000 0.000000 
1 1 1    3   13    1 o  159.189   1.9037  253.973   6.0264  248.668   8.9663  258.343   8.1390  157.667   2.8434  160.711   2.5322 -3.043137 3.807487 
1 1 1    3   13    2 o  324.480   5.5580  1049.67   28.596  1064.70   64.905  1046.05   31.854  325.683   9.9645  323.277   4.9267 2.405701 11.11591 
1 1 1    3   13    3 o  255.173   3.5884  650.520   17.882  657.455   28.630  646.085   22.897  256.260   5.5861  254.086   4.5058 2.174118 7.176836 
1 1 1    3   13    4 o  334.250   4.4138  1120.27   27.837  1114.42   48.082  1123.21   34.140  333.514   7.2084  334.986   5.0957 -1.471802 8.827676 
1 1 1    3   13    5 o  312.070   5.5129  975.802   29.756  976.458   59.623  975.585   34.338  311.968   9.5560  312.172   5.4999 -0.2047729 11.02573 
1 1 1    3   13    6 o  248.776   4.1787  608.642   14.093  634.794   39.122  604.743   15.107  251.678   7.7723  245.874   3.0721 5.804672 8.357416 
1 1 1    3   13    7 f  298.845   3.8348  890.079   20.522  902.763   39.100  885.256   24.110  300.241   6.5114  297.448   4.0529 2.792877 7.669654 
1 1 1    3   13    8 o  717.644   9.1373  5178.24  118.493  5177.96  221.488  5178.36  140.252  716.795   15.450  718.493   9.7601 -1.697449 18.27456 
1 1 1    3   13    9 o  289.646   3.6085  849.797   18.367  818.464   35.585  861.177   21.445  285.900   6.2233  293.392   3.6546 -7.491241 7.217030 
1 1 1    3   13   10 o  137.777   1.9834  187.404   4.7033  194.750   9.5852  185.075   5.3978  139.522   3.4350  136.032   1.9840 3.490189 3.966802 
1 1 1    3   13   11 o  436.488   7.2415  1887.41   43.332  1947.16  118.300  1878.16   46.569  439.826   13.449  433.150   5.3756 6.675995 14.48310 
1 1 1    3   13   12 o  431.659   5.4041  1846.48   39.731  1907.32   82.075  1827.86   45.406  436.008   9.4121  427.310   5.3130 8.698273 10.80816 
1 1 1    3   13   13 o  226.760   2.9223  511.624   11.302  520.231   23.217  508.951   12.939  227.960   5.0924  225.560   2.8682 2.400330 5.844577 
1 1 1    3   13   14 o  405.395   6.7744  1668.51   41.418  1624.23   99.181  1677.86   45.584  401.491   12.352  409.300   5.5685 -7.809570 13.54874 
1 1 1    3   13   15 o  370.303   5.2082  1357.49   37.140  1441.80   62.322  1311.06   46.250  378.956   8.2228  361.651   6.3943 17.30548 10.41642 
1 1 1    3   13   16 o  110.153   2.0241  122.102   4.2991  118.748   7.0427  124.094   5.4278  108.932   3.2326  111.374   2.4367 -2.442398 4.048156 
1 1 1    3   13   17 o  209.536   3.3322  439.808   13.962  440.703   19.931  438.945   19.565  209.742   4.7513  209.330   4.6733 0.4125824 6.664432 
1 1 1    3   13   18 o  199.707   2.6315  395.331   8.9092  407.037   18.518  391.805   10.163  201.539   4.5941  197.875   2.5680 3.663513 5.263076 
1 1 1    3   13   19 o  213.940   2.7482   0.0000   0.0000  ?   ?   458.112   11.759  ?   ?   213.940   2.7482      ?      ? 
1 1 1    3   13   20 o  126.396   1.9270  156.447   3.9948  166.044   8.7630  153.930   4.4883  128.752   3.4030  124.039   1.8092 4.712120 3.854088 
1 1 1    3   13   21 o   40.812   3.0417   19.640   1.7299   12.779   4.0770   21.146   1.9103   35.654   5.7175   45.969   2.0779 -10.31506 6.083329 
1 1 1    3   13   22 o   94.069   1.7524   92.745   2.8075   80.619   5.5444   96.926   3.2557   89.711   3.0901   98.427   1.6539 -8.716225 3.504898 
1 1 1    3   13   23 o  131.571   2.0308  168.233   4.5817  183.493   9.4940  163.600   5.2312  135.291   3.5088  127.852   2.0458 7.438751 4.061605 
1 1 1    3   13   24 o  103.281   1.8661  105.765   3.3375  108.993   6.7247  104.709   3.8444  104.275   3.2245  102.286   1.8792 1.989265 3.732128 
1 1 1    3   13   25 o  156.828   1.9618  247.884   5.9636  240.447   9.6360  252.501   7.5923  154.870   3.1110  158.786   2.3907 -3.915802 3.923509 
1 1 1    3   13   26 o  121.379   1.8959  147.456   4.5919  150.050   6.7517  145.223   6.2636  122.364   2.7589  120.394   2.6013 1.970078 3.791825 
1 1 1    3   13   27 o  147.906   1.9889  218.359   5.7770  224.220   9.1298  214.446   7.4606  149.522   3.0530  146.291   2.5499 3.230850 3.977796 
1 1 1    3   13   28 o   55.378   2.0654   31.191   2.1382   29.521   3.7109   32.022   2.6162   54.221   3.4220   56.535   2.3138 -2.313934 4.130842 
1 1 1    3   13   29 o  116.016   1.7154  136.025   3.8448  130.609   6.2464  139.329   4.8784  114.102   2.7372  117.930   2.0683 -3.828125 3.430777 
1 1 1    3   13   30 o  112.057   1.8022  125.644   3.9784  127.827   6.2095  124.124   5.1815  112.851   2.7512  111.263   2.3285 1.588013 3.604307 
1 1 1    3   13   31 o   83.366   1.7220   70.645   2.7424   66.746   4.5511   72.868   3.4363   81.486   2.7926   85.247   2.0155 -3.761391 3.443941 
1 1 1    3   13   32 o   57.092   2.1779   32.741   2.4711   33.627   3.7308   32.048   3.2984   57.758   3.2297   56.426   2.9228 1.332325 4.355862 
1 1 1    3   13   33 o   73.896   1.7534   55.129   2.4773   54.382   4.1511   55.542   3.0873   73.435   2.8264   74.357   2.0760 -0.9221649 3.506888 
1 1 1    3   13   34 o   51.365   1.9875   26.696   2.0409   26.576   2.9259   26.811   2.8482   51.242   2.8549   51.487   2.7659 -0.2448196 3.975031 
1 1 1    3   13   35 o   34.545   3.3073   12.423   2.2656   12.403   3.4286   12.439   3.0186   34.430   4.9791   34.660   4.3545 -0.2308464 6.614633 
1 1 1    3   13   36 o   32.269   3.9029   11.154   2.4455   9.4014   3.2820   13.343   3.6670   29.100   5.8448   35.437   5.1740 -6.336243 7.805868 
1 1 1    3   13   37 f   24.841   7.2766   0.0000   0.0000  ?   ?    7.2756   3.8452  ?   ?    24.841   7.2766      ?      ? 
1 1 1    3   13   38 o   22.165   5.8529   5.4810   3.4016   4.8545   4.3098   6.5161   5.5397   20.924   7.7548   23.406   8.7686 -2.482286 11.70581 
1 1 1    3   13   39 o   29.211   5.0509   10.579   2.9361   9.5093   4.2430   11.562   4.0671   27.455   7.5119   30.966   6.7542 -3.510971 10.10189 
1 1 1    3   14    0 o  424.816   7.4535   0.0000   0.0000  ?   ?   1808.17   63.284  ?   ?   424.816   7.4535 0.000000 0.000000 
1 1 1    3   14    1 o  244.972   2.8717  602.214   14.010  578.657   20.545  622.688   19.154  240.473   4.2718  249.471   3.8389 -8.997116 5.743312 
1 1 1    3   14    2 o  386.954   5.1094  1497.70   37.178  1507.36   64.837  1492.97   45.379  387.759   8.3605  386.149   5.8759 1.609558 10.21882 
1 1 1    3   14    3 o  156.101   2.3234  245.708   7.1828  226.994   10.684  261.143   9.7028  150.629   3.5464  161.573   3.0026 -10.94389 4.646800 
1 1 1    3   14    4 o  270.618   3.5855  739.664   18.522  710.283   30.940  756.075   23.123  266.353   5.8081  274.883   4.2060 -8.529327 7.171062 
1 1 1    3   14    5 o  354.380   4.9334  1259.36   34.304  1250.44   53.923  1265.43   44.461  353.267   7.6321  355.493   6.2534 -2.226257 9.866821 
1 1 1    3   14    6 o  460.772   6.0977  2108.25   52.266  2182.61   93.684  2074.64   62.978  466.417   10.043  455.127   6.9187 11.29053 12.19544 
1 1 1    3   14    7 o  505.576   6.4262  2568.08   58.857  2551.19  109.419  2574.96   69.818  504.109   10.853  507.042   6.8848 -2.933197 12.85234 
1 1 1    3   14    8 o  222.068   2.8853  498.684   11.678  480.614   21.328  506.422   13.956  219.136   4.8664  224.999   3.1014 -5.863190 5.770644 
1 1 1    3   14    9 o  257.489   4.3894  655.374   16.468  676.550   41.808  651.485   17.917  259.795   8.0464  255.184   3.5106 4.610992 8.778828 
1 1 1    3   14   10 o  290.647   5.1341  795.240   21.882  923.383   56.669  772.786   23.721  303.395   9.3392  277.899   4.2680 25.49588 10.26818 
1 1 1    3   14   11 o  340.939   5.6339  1171.17   27.022  1156.79   70.788  1173.63   29.236  339.414   10.428  342.464   4.2686 -3.049622 11.26784 
1 1 1    3   14   12 o  352.072   4.9182  1247.01   34.131  1212.20   52.556  1272.40   44.884  347.740   7.5568  356.403   6.2969 -8.663544 9.836473 
1 1 1    3   14   13 o  246.016   3.1809  591.270   12.998  632.175   28.067  580.102   14.666  251.235   5.5857  240.797   3.0452 10.43764 6.361891 
1 1 1    3   14   14 o  335.021   5.5973  1124.03   26.026  1129.93   69.573  1123.07   28.064  335.091   10.381  334.951   4.1892 0.1401978 11.19464 
1 1 1    3   14   15 o  256.721   3.2487  669.108   14.676  640.821   28.330  679.484   17.157  252.871   5.6016  260.572   3.2923 -7.700821 6.497492 
1 1 1    3   14   16 o  143.260   2.0554  207.344   5.0232  201.581   10.200  209.189   5.7715  141.908   3.5939  144.611   1.9955 -2.703491 4.110791 
1 1 1    3   14   17 o  295.293   3.9722  868.458   21.857  891.250   38.970  857.998   26.400  297.947   6.5398  292.640   4.5106 5.307098 7.944469 
1 1 1    3   14   18 o  307.751   3.8625   0.0000   0.0000  ?   ?   948.733   23.774  ?   ?   307.751   3.8625      ?      ? 
1 1 1    3   14   19 o  198.594   2.9077  397.448   11.348  383.322   17.611  407.480   14.840  195.514   4.5037  201.674   3.6792 -6.159897 5.815486 
1 1 1    3   14   20 o  221.989   3.0598  490.999   12.633  502.880   22.592  485.593   15.239  223.817   5.0470  220.161   3.4608 3.655579 6.119620 
1 1 1    3   14   21 o  254.367   3.3692  636.238   14.987  677.319   29.973  622.544   17.305  259.491   5.7754  249.243   3.4716 10.24730 6.738464 
1 1 1    3   14   22 o   62.842   1.9566   41.121   2.1149   36.448   4.1382   42.772   2.4605   60.305   3.4311   65.379   1.8817 -5.074059 3.913213 
1 1 1    3   14   23 o  203.775   2.7934  400.662   9.7092  447.490   20.380  386.913   11.043  211.015   4.8291  196.536   2.8094 14.47939 5.586831 
1 1 1    3   14   24 o   98.692   1.9388   94.871   3.4112  103.582   6.6599   91.773   3.9718  101.638   3.2763   95.747   2.0741 5.891556 3.877630 
1 1 1    3   14   25 o  202.944   3.2622   0.0000   0.0000  ?   ?   413.090   13.241  ?   ?   202.944   3.2622      ?      ? 
1 1 1    3   14   26 o   70.057   1.7499   49.444   2.3007   48.356   3.9989   49.983   2.8129   69.455   2.8787   70.659   1.9905 -1.203186 3.499868 
1 1 1    3   14   27 o   54.964   2.0595   29.716   2.1220   31.961   3.7810   28.683   2.5638   56.424   3.3505   53.503   2.3959 2.920929 4.118999 
1 1 1    3   14   28 o  109.466   1.7680  120.677   3.8167  116.501   5.8553  123.762   5.0329  107.789   2.7161  111.143   2.2642 -3.354347 3.536034 
1 1 1    3   14   29 o   84.911   2.0000   69.976   2.9131   77.038   6.0442   67.839   3.3247   87.534   3.4525   82.288   2.0201 5.245613 4.000073 
1 1 1    3   14   30 o   61.754   2.1856   38.346   2.6957   38.059   3.9088   38.606   3.7225   61.525   3.1766   61.984   3.0028 -0.4582977 4.371235 
1 1 1    3   14   31 o  150.514   2.3115  226.391   6.4946  233.692   11.550  223.015   7.8540  152.070   3.7976  148.959   2.6363 3.111008 4.622929 
1 1 1    3   14   32 o   93.230   1.6874   85.882   2.9873   92.063   5.1811   82.803   3.6562   95.631   2.7089   90.829   2.0127 4.801392 3.374750 
1 1 1    3   14   33 o   14.415   4.1474   1.0284   1.8423  -0.0994   3.2117   1.5814   2.2491   14.285   6.1642   14.545   5.5503 -0.2608156 8.294813 
1 1 1    3   14   34 o   43.905   2.5332   19.605   2.2130   20.329   3.3252   19.030   2.9650   44.593   3.7284   43.217   3.4304 1.375320 5.066434 
1 1 1    3   14   35 o   29.001   5.4211   7.5747   2.7385   14.746   6.1228   5.7814   3.0618   35.228   8.7248   22.775   6.4368 12.45294 10.84223 
1 1 1    3   14   36 o   22.625   5.1968   5.8362   2.7607   4.1842   4.1304   7.1702   3.7115   20.388   7.5847   24.862   7.1063 -4.473227 10.39359 
1 1 1    3   14   37 o   34.523   4.0871   12.923   2.6825   8.9891   3.5327   18.280   4.1225   27.815   6.4671   41.231   4.9993 -13.41542 8.174114 
1 1 1    3   14   38 o   26.389   5.8381   8.7655   3.3392   8.4120   4.1741   9.3937   5.5652   26.051   7.5656   26.728   8.8937 -0.6768456 11.67629 
1 1 1    3   14   39 o   22.521   5.3670   6.4585   2.8631   6.7572   4.1608   6.1899   3.9459   22.917   7.6901   22.125   7.4889 0.7922249 10.73409 
1 1 1    3   15    0 o  439.419   7.7216   0.0000   0.0000  ?   ?   1934.59   67.813  ?   ?   439.419   7.7216 0.000000 0.000000 
1 1 1    3   15    1 o  229.018   2.6997  521.100   12.139  506.423   15.632  543.393   19.266  224.993   3.4739  233.042   4.1335 -8.048431 5.399421 
1 1 1    3   15    2 o  371.545   5.1798  1378.48   37.534  1402.64   60.409  1363.29   47.903  374.118   8.0735  368.972   6.4914 5.145721 10.35953 
1 1 1    3   15    3 o  170.971   2.3938  292.081   7.6323  293.363   13.521  291.481   9.2463  171.235   3.9480  170.708   2.7082 0.5270691 4.787580 
1 1 1    3   15    4 o  220.486   2.9876  484.772   12.317  491.071   21.756  481.800   14.942  221.514   4.9107  219.458   3.4042 2.055847 5.975249 
1 1 1    3   15    5 o  295.811   4.5384  875.671   26.838  857.418   37.271  895.326   38.676  292.615   6.3687  299.007   6.4674 -6.392029 9.076777 
1 1 1    3   15    6 o  317.088   4.4255  1010.57   27.635  985.020   42.723  1028.95   36.236  313.588   6.8120  320.587   5.6514 -6.999695 8.851084 
1 1 1    3   15    7 o  323.447   4.2926  1045.42   26.044  1053.92   45.661  1041.32   31.708  324.344   7.0390  322.551   4.9151 1.792664 8.585266 
1 1 1    3   15    8 o  441.448   5.5174  1933.02   41.513  1991.53   85.616  1915.03   47.466  445.519   9.6086  437.377   5.4262 8.141998 11.03487 
1 1 1    3   15    9 o  269.688   3.4801  734.168   17.085  712.896   31.328  743.174   20.384  266.833   5.8703  272.542   3.7396 -5.709503 6.960203 
1 1 1    3   15   10 o  218.314   3.7448  484.297   12.316  466.295   29.479  488.103   13.556  215.739   6.8321  220.889   3.0685 -5.149963 7.489559 
1 1 1    3   15   11 o  301.789   3.8020  911.372   19.748  913.071   39.880  910.820   22.730  301.876   6.6053  301.702   3.7670 0.1741638 7.603962 
1 1 1    3   15   12 o   83.453   2.0058   72.604   2.6166   65.014   5.8622   74.493   2.9240   80.604   3.6364   86.303   1.6940 -5.699158 4.011660 
1 1 1    3   15   13 o  216.192   3.7498  473.696   12.142  459.837   29.332  476.562   13.339  214.141   6.8488  218.243   3.0560 -4.101563 7.499643 
1 1 1    3   15   14 o  223.400   3.1191   0.0000   0.0000  ?   ?   499.411   13.936  ?   ?   223.400   3.1191      ?      ? 
1 1 1    3   15   15 o  242.134   3.1893  585.177   13.767  591.723   26.397  582.731   16.135  242.974   5.4321  241.293   3.3435 1.681091 6.378590 
1 1 1    3   15   16 o  173.649   2.5083  297.498   7.9647  312.670   14.777  291.285   9.4558  176.686   4.1817  170.612   2.7711 6.074402 5.016570 
1 1 1    3   15   17 o  174.925   2.5117  305.766   8.1823  308.237   14.543  304.621   9.8973  175.396   4.1458  174.455   2.8366 0.9413910 5.023394 
1 1 1    3   15   18 o   94.119   2.2927   92.375   2.9337   83.769   7.8334   93.779   3.1639   91.415   4.2845   96.822   1.6339 -5.407227 4.585491 
1 1 1    3   15   19 o  236.839   3.1359  557.180   13.150  574.138   25.603  551.103   15.327  239.107   5.3538  234.571   3.2670 4.535355 6.271872 
1 1 1    3   15   20 o  144.609   2.2015  208.958   5.9098  210.820   10.568  208.111   7.1285  145.032   3.6435  144.186   2.4720 0.8467560 4.402917 
1 1 1    3   15   21 o  144.307   2.1499  203.090   5.3300  219.413   10.990  198.070   6.0948  147.939   3.7143  140.676   2.1663 7.262024 4.299874 
1 1 1    3   15   22 o  186.557   3.4240  343.878   9.0868  358.163   23.782  341.437   9.8329  188.471   6.3091  184.643   2.6627 3.827438 6.847940 
1 1 1    3   15   23 o  120.843   2.0326  142.211   4.3789  155.398   8.5505  137.523   5.0982  124.482   3.4344  117.203   2.1749 7.278450 4.065169 
1 1 1    3   15   24 o  116.657   2.1424  130.857   4.6261  151.042   8.5673  122.550   5.4962  122.701   3.4911  110.612   2.4844 12.08923 4.284891 
1 1 1    3   15   25 o   79.533   2.1064   65.238   3.2205   55.888   5.1081   71.407   4.1490   74.636   3.4221   84.431   2.4570 -9.795479 4.212767 
1 1 1    3   15   26 o   15.809   4.3876   1.3969   1.9422   2.0228   3.3206   1.0715   2.3944   17.415   6.7178   14.202   5.6458 3.212717 8.775201 
1 1 1    3   15   27 o  108.908   1.8882  118.770   4.1042  120.962   6.0247  116.871   5.6062  109.837   2.7426  107.978   2.5960 1.858459 3.776346 
1 1 1    3   15   28 o   44.367   2.4963   18.917   2.0869   22.377   3.7485   17.362   2.5122   47.146   3.9755   41.587   3.0203 5.558754 4.992662 
1 1 1    3   15   29 o   47.354   2.6240   23.530   2.3426   19.346   3.8244   26.042   2.9636   43.781   4.3676   50.927   2.9096 -7.146076 5.248071 
1 1 1    3   15   30 o   85.780   1.8100   74.012   3.0423   73.295   4.7981   74.494   3.9342   85.395   2.8094   86.165   2.2830 -0.7696609 3.619997 
1 1 1    3   15   31 o   49.249   2.8288   25.320   2.6473   21.789   4.3129   27.454   3.3534   46.304   4.6572   52.195   3.2124 -5.891361 5.657626 
1 1 1    3   15   32 o   68.473   1.8251   47.433   2.3861   46.440   4.0021   47.981   2.9721   67.843   2.9495   69.103   2.1505 -1.260414 3.650240 
1 1 1    3   15   33 o   25.522   4.0866   8.0893   1.9576   3.9632   3.7552   9.6291   2.2940   20.315   7.2712   30.730   3.7325 -10.41454 8.173258 
1 1 1    3   15   34 o   23.153   4.4034   5.9450   2.1039   4.9562   3.0214   6.8757   2.9313   21.318   6.4984   24.987   5.9439 -3.669622 8.806807 
1 1 1    3   15   35 o   43.055   2.7894   19.261   2.3895   17.644   3.4485   20.754   3.3141   41.221   4.1830   44.890   3.6914 -3.669575 5.578849 
1 1 1    3   15   36 o   50.441   3.5464   27.133   3.4577   27.262   4.3812   26.921   5.6305   51.011   4.2944   49.872   5.6449 1.139133 7.092741 
1 1 1    3   15   37 o   30.708   5.7351   11.749   3.3903   11.888   6.2220   11.690   4.0432   29.807   9.3743   31.608   6.6099 -1.801062 11.47029 
1 1 1    3   15   38 o   33.657   4.3642   12.918   2.8537   15.944   4.3210   10.577   3.8003   37.602   5.7458   29.712   6.5704 7.890278 8.728336 
1 1 1    3   16    0 o  245.660   4.3832  614.702   18.936  584.596   36.411  625.863   22.169  241.309   7.5608  250.011   4.4368 0.000000 0.000000 
1 1 1    3   16    1 o  424.127   4.9262  1799.10   41.266  1784.23   54.138  1819.73   63.750  422.094   6.4131  426.161   7.4795 -4.067200 9.852440 
1 1 1    3   16    2 o  485.651   7.3984  2365.59   71.807  2312.73   99.256  2423.65  104.012  479.986   10.340  491.317   10.585 -11.33093 14.79689 
1 1 1    3   16    3 o  413.303   5.7395  1718.60   46.754  1674.11   72.053  1750.96   61.448  408.576   8.8176  418.031   7.3497 -9.455383 11.47898 
1 1 1    3   16    4 o  206.739   2.9835  424.818   11.931  438.866   19.687  416.663   15.000  209.406   4.7008  204.072   3.6752 5.333359 5.966930 
1 1 1    3   16    5 o  545.471   7.5844  2983.42   80.875  3009.46  129.021  2966.56  103.800  547.189   11.789  543.752   9.5448 3.437256 15.16883 
1 1 1    3   16    6 o  315.135   4.4134  995.949   27.287  986.971   42.885  1002.06   35.371  313.896   6.8310  316.374   5.5901 -2.477570 8.826759 
1 1 1    3   16    7 o  408.291   5.4378  1639.68   40.792  1748.68   75.300  1594.40   48.529  417.552   9.0168  399.030   6.0809 18.52225 10.87570 
1 1 1    3   16    8 o  390.358   4.8694  1526.29   32.837  1527.19   65.918  1525.99   37.871  390.255   8.4454  390.461   4.8495 -0.2061157 9.738747 
1 1 1    3   16    9 o  453.250   5.7278  2094.47   48.123  1966.82   84.675  2155.37   58.486  442.630   9.5650  463.869   6.3041 -21.23856 11.45565 
1 1 1    3   16   10 o  178.731   3.1870  342.921   9.9046  271.579   18.442  371.840   11.742  164.674   5.5996  192.789   3.0452 -28.11519 6.374059 
1 1 1    3   16   11 o  351.480   4.5141  1238.61   28.632  1236.91   53.648  1239.28   33.857  351.145   7.6390  351.815   4.8117 -0.6704407 9.028109 
1 1 1    3   16   12 o   58.033   2.5791   37.271   1.9509   29.173   5.2600   38.563   2.1008   53.973   4.8728   62.093   1.6916 -8.120846 5.158099 
1 1 1    3   16   13 o  168.079   2.3702  283.777   7.0642  280.470   13.584  285.002   8.2704  167.375   4.0581  168.784   2.4500 -1.409317 4.740308 
1 1 1    3   16   14 o  179.699   3.2688  327.553   7.9998  317.876   21.691  329.077   8.6066  178.033   6.0917  181.365   2.3727 -3.332275 6.537511 
1 1 1    3   16   15 o  299.771   3.8977  897.371   20.916  909.431   39.854  892.786   24.572  300.974   6.6208  298.568   4.1151 2.406647 7.795401 
1 1 1    3   16   16 o  224.276   2.9836  501.787   11.897  508.859   22.924  499.180   13.919  225.250   5.0885  223.301   3.1166 1.949356 5.967099 
1 1 1    3   16   17 f   54.744   2.4750   29.158   1.9952   31.300   5.0470   28.761   2.1722   55.873   4.5165   53.615   2.0257 2.258060 4.949961 
1 1 1    3   16   18 f  223.802   3.8852  500.936   12.816  506.262   31.884  499.909   13.997  224.178   7.1112  223.427   3.1322 0.7508392 7.770488 
1 1 1    3   16   19 o  174.478   2.4413  300.058   7.4326  315.227   14.872  295.008   8.5811  177.288   4.1944  171.669   2.4993 5.618866 4.882575 
1 1 1    3   16   20 o  305.374   3.9525  948.108   22.140  911.708   39.935  964.261   26.602  300.742   6.6394  310.007   4.2906 -9.265045 7.905083 
1 1 1    3   16   21 o   93.627   1.8332   81.940   2.6317   97.097   6.4735   78.939   2.8805   98.430   3.2884   88.824   1.6214 9.605690 3.666417 
1 1 1    3   16   22 o  135.173   2.7776  179.480   5.1868  188.769   14.100  178.027   5.5779  136.985   5.1466  133.361   2.0913 3.624130 5.555256 
1 1 1    3   16   23 o   96.997   1.8938   95.330   2.9588   92.442   6.5032   96.084   3.3227   96.007   3.3868   97.987   1.6955 -1.979691 3.787520 
1 1 1    3   16   24 o  111.103   2.0089  125.346   4.1717  119.073   7.2505  128.451   5.1005  108.951   3.3274  113.255   2.2518 -4.304474 4.017742 
1 1 1    3   16   25 o  172.914   2.6699  302.088   9.0581  290.340   14.111  310.322   11.813  169.962   4.1512  175.867   3.3586 -5.905243 5.339741 
1 1 1    3   16   26 o   69.802   1.8409   46.822   2.4169   54.728   4.3492   43.290   2.9070   73.865   2.9440   65.738   2.2111 8.126656 3.681846 
1 1 1    3   16   27 o   60.438   1.9508   35.352   2.1788   39.968   4.0303   33.445   2.5899   63.098   3.1937   57.777   2.2413 5.321266 3.901678 
1 1 1    3   16   28 o  137.607   2.2640  189.391   5.6970  192.354   10.479  188.148   6.7878  138.239   3.7900  136.975   2.4778 1.263824 4.528080 
1 1 1    3   16   29 o   93.733   2.1491   87.641   3.8765   90.696   6.4772   85.935   4.8388   94.936   3.4114   92.530   2.6147 2.405640 4.298157 
1 1 1    3   16   30 o   75.418   2.1603   55.933   2.9980   60.673   5.5374   53.968   3.5659   77.532   3.5710   73.304   2.4322 4.227432 4.320667 
1 1 1    3   16   31 o   51.694   2.4664   26.878   2.5344   28.200   3.8364   25.855   3.3760   52.792   3.6335   50.596   3.3362 2.196781 4.932838 
1 1 1    3   16   32 o   49.696   2.2557   25.825   2.0976   22.438   3.5382   27.660   2.6047   46.985   3.7652   52.406   2.4851 -5.420845 4.511383 
1 1 1    3   16   33 f   54.110   2.1666   29.633   2.2909   30.104   3.6629   29.330   2.9359   54.380   3.3679   53.841   2.7265 0.5386429 4.333187 
1 1 1    3   16   34 o   39.126   3.0025   15.837   2.3432   17.426   3.3638   14.338   3.2659   41.079   4.0943   37.174   4.3927 3.905037 6.004925 
1 1 1    3   16   35 o   30.917   4.2301   10.712   2.4797   9.8234   3.9940   11.270   3.1632   29.177   6.9368   32.657   4.8431 -3.479704 8.460176 
1 1 1    3   16   36 o   18.576   5.0401   3.0556   2.6749   4.6388   3.9076   1.6596   3.6693   20.632   7.4141   16.521   6.8296 4.111025 10.08029 
1 1 1    3   16   37 o   25.288   5.8571   8.1422   3.3720   6.7527   6.1433   8.7413   4.0340   23.777   9.1445   26.799   7.3211 -3.022320 11.71412 
1 1 1    3   16   38 o   26.417   5.2403   8.7686   2.8992   10.217   4.2020   7.4532   4.0052   28.562   7.3220   24.273   7.4988 4.289175 10.48067 
1 1 1    3   17    0 o  422.775   7.9621  1775.95   62.326  1846.77  112.417  1744.52   74.890  428.469   13.146  417.080   8.9872 0.000000 0.000000 
1 1 1    3   17    1 o  438.215   5.1076  1922.40   44.260  1934.29   67.979  1913.64   58.313  439.330   7.7366  437.100   6.6704 2.230377 10.21520 
1 1 1    3   17    2 o  408.664   5.7058  1662.85   45.260  1719.65   74.050  1628.97   57.186  414.089   8.9413  403.239   7.0908 10.84995 11.41169 
1 1 1    3   17    3 o  112.649   2.0824  128.046   4.4181  123.610   7.6004  130.310   5.4296  111.157   3.4188  114.142   2.3785 -2.985123 4.164754 
1 1 1    3   17    4 o  169.139   2.7961  285.781   9.4312  292.090   13.942  280.459   12.806  170.855   4.0802  167.424   3.8243 3.430313 5.592242 
1 1 1    3   17    5 f  298.842   4.1897  898.604   24.693  866.742   37.866  922.181   32.573  294.175   6.4359  303.510   5.3660 -9.334595 8.379437 
1 1 1    3   17    6 o  547.170   7.6254  3000.76   81.517  3040.60  130.404  2975.20  104.437  549.881   11.857  544.459   9.5909 5.422302 15.25072 
1 1 1    3   17    7 o  237.559   3.2151  572.021   14.625  539.234   24.139  591.036   18.383  232.080   5.2005  243.038   3.7819 -10.95802 6.430230 
1 1 1    3   17    8 o  453.998   5.6251  2089.76   44.937  2019.66   86.927  2115.32   52.495  448.420   9.6926  459.575   5.7113 -11.15494 11.25014 
1 1 1    3   17    9 o  168.381   3.0962  282.881   7.4888  285.136   19.235  282.478   8.1303  168.717   5.7004  168.045   2.4191 0.6722565 6.192419 
1 1 1    3   17   10 o  247.099   3.1515  619.565   13.602  594.233   26.569  628.562   15.834  243.560   5.4543  250.639   3.1588 -7.079514 6.302949 
1 1 1    3   17   11 o  247.027   3.2463  611.082   14.368  611.002   27.252  611.112   16.910  246.940   5.5178  247.113   3.4215 -0.1725922 6.492532 
1 1 1    3   17   12 o  157.067   2.2290  246.009   5.8093  248.447   12.389  245.322   6.5772  157.531   3.9324  156.602   2.1000 0.9295654 4.457964 
1 1 1    3   17   13 o  208.417   3.8031   0.0000   0.0000  ?   ?   434.875   15.853  ?   ?   208.417   3.8031      ?      ? 
1 1 1    3   17   14 f  143.130   2.8190  208.223   5.3395  201.111   14.957  209.262   5.7161  141.628   5.2804  144.632   1.9761 -3.004181 5.638024 
1 1 1    3   17   15 o  181.754   2.4904  337.903   8.2849  312.931   14.857  349.172   9.9809  176.721   4.2036  186.786   2.6717 -10.06458 4.980772 
1 1 1    3   17   16 o  136.834   2.1128  178.716   4.7623  203.050   10.548  172.486   5.3372  142.369   3.7046  131.299   2.0325 11.07034 4.225523 
1 1 1    3   17   17 o  187.639   3.4209  354.047   10.167  352.024   22.989  354.539   11.336  187.110   6.1431  188.168   3.0123 -1.057571 6.841881 
1 1 1    3   17   18 o   94.293   1.8983   88.436   2.8972   90.009   6.4049   88.032   3.2485   94.785   3.3787   93.802   1.7316 0.9823990 3.796549 
1 1 1    3   17   19 o  130.454   1.9940  169.531   4.2983  172.018   9.2300  168.843   4.8572  131.009   3.5227  129.898   1.8696 1.110107 3.988048 
1 1 1    3   17   20 o  129.640   2.0221  167.751   4.5834  169.544   9.0587  167.134   5.3138  130.054   3.4827  129.226   2.0560 0.8271790 4.044295 
1 1 1    3   17   21 f  192.791   2.6515  370.238   9.0557  378.391   17.581  367.293   10.565  194.092   4.5290  191.491   2.7586 2.600739 5.303001 
1 1 1    3   17   22 o  137.676   2.4119   0.0000   0.0000  ?   ?   189.824   6.6412  ?   ?   137.676   2.4119      ?      ? 
1 1 1    3   17   23 o  147.910   2.8409  223.122   5.7907  215.115   15.443  224.432   6.2464  146.100   5.2851  149.720   2.0860 -3.619583 5.681866 
1 1 1    3   17   24 f   76.822   2.8094   66.926   2.7568   49.737   7.4881   69.622   2.9650   70.241   5.3303   83.402   1.7776 -13.16074 5.618850 
1 1 1    3   17   25 o  125.803   2.1067  153.994   4.4786  167.671   9.4735  150.058   5.0824  129.196   3.6664  122.409   2.0760 6.786377 4.213299 
1 1 1    3   17   26 f   85.161   1.7335   72.618   2.7693   72.858   4.8486   72.501   3.3737   85.234   2.8443   85.088   1.9825 0.1459656 3.467002 
1 1 1    3   17   27 o   14.264   4.1988   0.0415   2.1404  -3.8350   3.7174   1.9639   2.6179   12.466   5.8490   16.062   6.0258 -3.596542 8.397686 
1 1 1    3   17   28 o   81.512   2.2454   61.874   2.8940   75.020   6.8682   59.037   3.1912   86.272   3.9806   76.752   2.0789 9.519691 4.490741 
1 1 1    3   17   29 o   91.987   1.9926   85.107   3.2309   84.991   6.2830   85.149   3.7672   91.828   3.4211   92.146   2.0441 -0.3180695 3.985254 
1 1 1    3   17   30 f  107.305   1.9897  115.834   3.8031  115.837   7.2766  115.832   4.4609  107.160   3.3952  107.450   2.0758 -0.2900314 3.979486 
1 1 1    3   17   31 o   26.037   4.1918   6.6802   2.0861   10.065   3.5496   4.8941   2.5784   30.682   5.9985   21.393   5.8569 9.288286 8.383612 
1 1 1    3   17   32 o   37.740   2.7684   14.403   1.9888   15.038   3.4068   14.075   2.4495   38.247   4.4537   37.234   3.2894 1.013279 5.536766 
1 1 1    3   17   33 o   50.274   3.0165   27.452   2.8225   21.578   4.6301   30.926   3.5606   45.435   5.0953   55.112   3.2303 -9.676991 6.032997 
1 1 1    3   17   34 f   25.981   5.0458   7.1778   2.9003   12.136   4.4288   3.4550   3.8378   32.657   6.9843   19.305   7.2842 13.35158 10.09159 
1 1 1    3   17   35 o   41.128   3.9410   17.976   2.9141   18.890   5.5032   17.620   3.4352   41.184   6.6812   41.072   4.1819 0.1122398 7.882094 
1 1 1    3   17   36 o   43.984   3.5059   20.768   3.0771   22.449   4.5352   19.335   4.1889   45.617   4.9709   42.352   4.9454 3.265453 7.011883 
1 1 1    3   17   37 o   24.741   6.0554   7.3830   3.3706   10.059   6.4010   6.3565   3.9648   26.816   9.5038   22.667   7.5067 4.149117 12.11084 
1 1 1    3   18    0 o  264.624   5.0537  706.838   25.316  688.700   43.036  716.435   31.305  261.868   8.2350  267.380   5.8603 0.000000 0.000000 
1 1 1    3   18    1 o  472.685   5.8825  2240.46   55.611  2243.37   78.760  2237.57   78.533  472.989   8.3258  472.380   8.3125 0.6091309 11.76506 
1 1 1    3   18    2 o  335.026   4.4534  1126.14   28.160  1118.43   48.590  1130.04   34.554  334.072   7.2724  335.981   5.1422 -1.909241 8.906728 
1 1 1    3   18    3 o  152.098   2.3220  234.921   6.6361  221.084   11.390  242.033   8.1653  148.644   3.8312  155.552   2.6246 -6.908188 4.643983 
1 1 1    3   18    4 o  445.480   6.2123  1990.87   54.210  1992.69   85.811  1989.66   69.933  445.500   9.6309  445.460   7.8495 0.3964233E-01 12.42451 
1 1 1    3   18    5 o  456.408   6.3622  2085.36   56.659  2115.56   90.995  2066.24   72.408  458.919   9.9141  453.898   7.9763 5.021545 12.72437 
1 1 1    3   18    6 o  335.220   4.4353  1138.34   28.502  1081.03   47.014  1171.64   35.839  328.377   7.1586  342.063   5.2386 -13.68555 8.870647 
1 1 1    3   18    7 o  244.072   3.3033  604.433   15.454  567.269   25.413  626.244   19.468  237.995   5.3389  250.148   3.8913 -12.15369 6.606548 
1 1 1    3   18    8 o  182.995   2.5246  339.845   8.3327  324.111   15.445  346.304   9.8965  179.935   4.2919  186.055   2.6596 -6.119202 5.049125 
1 1 1    3   18    9 o  304.791   5.0404  949.162   21.986  907.396   55.934  956.794   23.910  300.407   9.3096  309.175   3.8668 -8.767273 10.08075 
1 1 1    3   18   10 o  147.923   2.1747  215.758   5.2035  224.428   11.576  213.563   5.8252  149.730   3.8658  146.117   1.9933 3.612610 4.349416 
1 1 1    3   18   11 o  223.723   3.0661  504.943   12.943  489.997   22.213  512.625   15.925  221.143   5.0222  226.304   3.5185 -5.160904 6.132125 
1 1 1    3   18   12 o  206.764   2.7360  422.448   9.4576  438.264   20.090  417.944   10.720  209.150   4.8027  204.379   2.6225 4.770340 5.472096 
1 1 1    3   18   13 o  218.693   2.8657  473.285   10.517  489.727   22.205  468.530   11.941  221.014   5.0233  216.372   2.7594 4.642044 5.731328 
1 1 1    3   18   14 o  154.579   3.0640  232.883   6.3306  248.431   17.962  230.678   6.7647  157.321   5.7088  151.837   2.2276 5.484161 6.128062 
1 1 1    3   18   15 o   76.463   2.0531   59.637   2.2841   56.927   5.6963   60.156   2.4933   75.378   3.7785   77.547   1.6076 -2.168587 4.106274 
1 1 1    3   18   16 o  105.010   1.9330  110.161   3.1522  110.757   7.3382  110.026   3.4906  105.148   3.4895  104.872   1.6642 0.2754593 3.865999 
1 1 1    3   18   17 o   91.971   1.7763   0.0000   0.0000  ?   ?    84.630   3.2674  ?   ?    91.971   1.7763      ?      ? 
1 1 1    3   18   18 o  249.979   3.4238  620.814   15.815  645.110   28.717  610.237   18.948  253.257   5.6695  246.702   3.8403 6.555038 6.847650 
1 1 1    3   18   19 o  118.092   2.0403  136.698   4.2883  146.234   8.3559  133.289   4.9965  120.786   3.4590  115.398   2.1649 5.388290 4.080604 
1 1 1    3   18   20 o  142.937   2.1494  200.451   5.2838  213.098   10.836  196.506   6.0522  145.764   3.7169  140.111   2.1598 5.652908 4.298808 
1 1 1    3   18   21 o   73.981   2.0377   52.576   2.4244   58.712   5.5261   51.114   2.6979   76.499   3.6118   71.462   1.8877 5.037178 4.075381 
1 1 1    3   18   22 o  195.993   3.6593  384.431   11.115  390.903   25.975  382.980   12.298  196.550   6.6077  195.436   3.1464 1.113800 7.318599 
1 1 1    3   18   23 o  156.109   2.2406  249.439   6.0251  234.398   11.949  254.567   6.9770  152.773   3.9107  159.445   2.1879 -6.671753 4.481117 
1 1 1    3   18   24 o  128.929   2.0895  170.976   4.5284  158.762   9.2763  174.797   5.1886  125.729   3.6890  132.130   1.9635 -6.400887 4.179004 
1 1 1    3   18   25 o   44.095   4.5654   17.427   2.0907   23.398   7.9165   16.979   2.1676   47.034   8.7427   41.155   2.6335 5.878292 9.130759 
1 1 1    3   18   26 o   48.290   2.4251   22.900   2.1387   24.737   3.9999   22.165   2.5309   49.571   4.0345   47.009   2.6919 2.561703 4.850137 
1 1 1    3   18   27 o   74.028   2.2396   55.681   2.9598   53.664   5.5907   56.467   3.4888   73.006   3.8290   75.050   2.3243 -2.043724 4.479229 
1 1 1    3   18   28 f   57.951   2.7524   33.906   2.7315   33.810   5.5424   33.937   3.1392   57.767   4.7972   58.134   2.6999 -0.3671913 5.504805 
1 1 1    3   18   29 o   64.573   3.3207   40.019   2.7123   45.510   8.2938   39.361   2.8702   66.527   6.2334   62.619   2.2918 3.908157 6.641385 
1 1 1    3   18   30 o   50.455   2.4054   25.219   2.3500   27.762   3.9171   23.789   2.9373   52.345   3.7416   48.565   3.0241 3.780457 4.810894 
1 1 1    3   18   31 o   49.366   2.5430   24.871   2.4851   23.775   3.7442   25.733   3.3224   48.329   3.8737   50.403   3.2958 -2.073982 5.086026 
1 1 1    3   18   32 o   58.156   2.0609   33.332   2.2448   36.988   4.0294   31.686   2.7031   60.282   3.3422   56.031   2.4122 4.250839 4.121733 
1 1 1    3   18   33 o   25.339   4.6424   5.8397   2.0348   10.345   4.5104   4.6886   2.2800   29.993   7.5250   20.685   5.4388 9.307922 9.284743 
1 1 1    3   18   34 o   24.072   5.1653   6.3256   2.5599   7.9868   4.5640   5.5631   3.0920   25.972   8.0010   22.172   6.5349 3.799473 10.33058 
1 1 1    3   18   35 o   33.403   4.9701   13.007   3.1452   12.572   5.2596   13.249   3.9242   31.947   8.1929   34.858   5.6287 -2.911709 9.940138 
1 1 1    3   18   36 o   28.920   5.0432   9.9660   2.9251   12.413   4.3159   7.8872   3.9782   32.389   6.8710   25.449   7.3843 6.939999 10.08648 
1 1 1    3   18   37 o   23.964   6.0387   6.0143   3.3056   11.862   6.5481   4.0144   3.8294   28.735   9.6471   19.192   7.2661 9.542702 12.07739 
1 1 1    3   19    0 o  168.883   3.5464  284.920   11.055  289.356   19.926  282.947   13.288  169.727   5.8854  168.038   3.9586 0.000000 0.000000 
1 1 1    3   19    1 o  233.424   3.0022  544.823   14.005  532.151   19.365  558.721   20.280  230.583   4.1991  236.264   4.2918 -5.681763 6.004328 
1 1 1    3   19    2 o  481.671   5.3632  2325.99   49.969  2330.12   81.844  2323.54   63.093  481.834   8.4930  481.507   6.5517 0.3263550 10.72636 
1 1 1    3   19    3 o  456.050   5.9862  2111.62   52.430  1998.63   86.025  2178.39   66.132  445.980   9.6445  466.121   7.0939 -20.14136 11.97242 
1 1 1    3   19    4 o  460.577   6.0856  2132.75   52.913  2120.99   91.267  2138.70   64.940  459.312   9.9352  461.841   7.0306 -2.528473 12.17116 
1 1 1    3   19    5 f  303.892   4.2678  931.262   25.672  879.902   38.576  972.087   34.393  296.273   6.5103  311.512   5.5203 -15.23920 8.535674 
1 1 1    3   19    6 o  267.232   3.6136  714.481   18.104  717.500   31.744  713.026   22.040  267.576   5.9317  266.888   4.1290 0.6889038 7.227286 
1 1 1    3   19    7 o  268.182   3.6132  726.652   18.422  700.127   31.066  741.039   22.879  264.301   5.8771  272.063   4.2048 -7.762024 7.226359 
1 1 1    3   19    8 o   61.547   3.9226   44.176   3.4554   29.370   7.9357   47.640   3.8383   54.091   7.3356   69.003   2.7813 -14.91193 7.845151 
1 1 1    3   19    9 o  124.602   2.1503  156.711   4.8406  152.220   8.9907  158.544   5.7442  123.314   3.6455  125.889   2.2814 -2.574593 4.300502 
1 1 1    3   19   10 o  189.607   2.4569   0.0000   0.0000  ?   ?   359.681   9.3169  ?   ?   189.607   2.4569      ?      ? 
1 1 1    3   19   11 o  157.313   2.3519  249.318   6.8213  243.599   12.253  251.887   8.2114  155.966   3.9281  158.661   2.5877 -2.694565 4.703842 
1 1 1    3   19   12 o  214.737   3.0142   0.0000   0.0000  ?   ?   461.585   12.945  ?   ?   214.737   3.0142      ?      ? 
1 1 1    3   19   13 o  296.294   3.7818  866.864   18.867  907.070   39.739  855.162   21.438  300.391   6.6145  292.197   3.6684 8.194855 7.563632 
1 1 1    3   19   14 o  242.978   4.2936  575.568   14.702  618.935   39.218  568.477   15.858  247.711   7.9161  238.245   3.3282 9.466446 8.587281 
1 1 1    3   19   15 o  111.513   2.0449  114.954   3.8328  142.514   8.4064  107.721   4.3065  119.269   3.5241  103.756   2.0753 15.51362 4.089785 
1 1 1    3   19   16 o  106.706   2.6044  112.716   4.0672  116.190   10.263  112.068   4.4298  107.588   4.7698  105.824   2.0930 1.764038 5.208783 
1 1 1    3   19   17 o  168.613   2.3879  288.081   7.2247  277.625   13.540  292.243   8.5422  166.372   4.0693  170.854   2.4999 -4.482742 4.775860 
1 1 1    3   19   18 o  176.325   2.4801  309.467   7.6745  316.215   15.120  307.125   8.9073  177.510   4.2588  175.139   2.5429 2.371124 4.960211 
1 1 1    3   19   19 o  128.222   2.0105  162.870   4.1862  167.826   9.2410  161.590   4.6956  129.372   3.5715  127.072   1.8476 2.300407 4.021080 
1 1 1    3   19   20 o   39.856   3.0205   13.749   1.7872   19.462   4.7522   12.808   1.9287   43.957   5.4055   35.756   2.6971 8.201504 6.041052 
1 1 1    3   19   21 o   72.039   2.2547   52.745   2.7208   50.737   5.6533   53.351   3.1039   71.080   3.9767   72.998   2.1260 -1.917229 4.509354 
1 1 1    3   19   22 o  142.085   2.9537  201.193   5.7983  205.203   15.635  200.554   6.2435  142.650   5.4801  141.521   2.2059 1.129181 5.907439 
1 1 1    3   19   23 o  129.556   2.8181  170.267   5.1589  166.388   13.397  170.942   5.5900  128.458   5.2144  130.653   2.1393 -2.195541 5.636211 
1 1 1    3   19   24 o   70.607   2.2721   47.628   2.5590   54.101   5.9182   46.139   2.8380   73.341   4.0347   67.873   2.0907 5.468285 4.544233 
1 1 1    3   19   25 o  105.798   2.0369  113.383   3.7046  110.141   7.4332  114.454   4.2731  104.696   3.5499  106.901   1.9986 -2.205742 4.073881 
1 1 1    3   19   26 o   81.639   1.7746   65.565   2.7000   70.338   4.8621   63.437   3.2465   83.707   2.9043   79.572   2.0400 4.135162 3.549126 
1 1 1    3   19   27 o   52.882   2.9290   29.610   2.4484   25.943   5.3603   30.577   2.7523   50.558   5.3011   55.205   2.4928 -4.646858 5.857959 
1 1 1    3   19   28 o   69.183   2.0151   46.360   2.6636   54.127   4.6322   42.522   3.2557   73.305   3.1596   65.061   2.5021 8.244034 4.030287 
1 1 1    3   19   29 o   81.257   2.1334   66.906   3.1631   65.556   5.7845   67.482   3.7780   80.544   3.5909   81.970   2.3045 -1.426407 4.266797 
1 1 1    3   19   30 o   55.096   2.3173   30.752   2.4136   30.564   4.1473   30.848   2.9680   54.864   3.7796   55.327   2.6822 -0.4629402 4.634583 
1 1 1    3   19   31 o   48.447   2.6288   24.301   2.4974   21.793   3.8040   26.201   3.3109   46.106   4.1253   50.788   3.2595 -4.682739 5.257610 
1 1 1    3   19   32 o   54.651   2.4487   30.135   2.3354   31.308   4.6442   29.738   2.7019   55.074   4.2163   54.228   2.4912 0.8453751 4.897318 
1 1 1    3   19   33 o   25.798   5.2907   7.9585   2.5067   5.6464   6.3588   8.3839   2.7276   23.803   9.2726   27.792   5.0974 -3.988840 10.58132 
1 1 1    3   19   34 f   39.379   4.0549   18.480   2.5009   14.131   4.9992   19.932   2.8883   34.717   7.4172   44.041   3.2791 -9.323704 8.109736 
1 1 1    3   19   35 o   46.356   3.9387   24.251   3.4388   21.211   5.6605   26.028   4.3293   43.185   6.5538   49.528   4.3705 -6.342941 7.877430 
1 1 1    3   19   36 f   22.627   4.6876   5.3588   2.8858  -1.0438   4.1322   11.455   4.0319   14.378   6.5409   30.877   6.7165 -16.49877 9.375183 
1 1 1    3   19   37 o   27.332   5.8266   10.210   3.3655   10.001   4.1529   10.609   5.7443   27.763   7.3589   26.901   9.0357 0.8616161 11.65318 
1 1 1    3   20    0 o   97.661   3.2229   93.705   5.4745  100.907   10.973   91.319   6.3169   99.950   5.5247   95.372   3.3205 0.000000 0.000000 
1 1 1    3   20    1 o  236.857   3.0472  561.414   14.430  552.582   20.096  570.816   20.734  234.937   4.2769  238.778   4.3416 -3.840668 6.094392 
1 1 1    3   20    2 o  240.530   3.3055  572.223   14.674  597.776   26.744  561.217   17.552  244.263   5.4745  236.797   3.7060 7.465866 6.610925 
1 1 1    3   20    3 o  144.073   2.4229  208.603   6.7471  204.284   11.009  211.201   8.5385  142.859   3.8532  145.287   2.9385 -2.427689 4.845819 
1 1 1    3   20    4 o  183.791   2.7906  338.698   9.9760  335.770   16.070  340.533   12.725  183.120   4.3879  184.461   3.4491 -1.340347 5.581237 
1 1 1    3   20    5 o  130.405   2.2240  169.951   5.2278  170.689   9.8302  169.660   6.1732  130.582   3.7640  130.227   2.3702 0.3545532 4.448066 
1 1 1    3   20    6 o  100.775   2.1687  100.078   3.7487  104.647   7.6892   98.654   4.2935  102.242   3.7603   99.307   2.1617 2.935173 4.337381 
1 1 1    3   20    7 o   97.623   2.2254  101.578   3.8122   82.087   7.0423  109.657   4.5339   90.548   3.8887  104.698   2.1652 -14.14964 4.450890 
1 1 1    3   20    8 o  156.388   3.1463  250.277   8.5378  234.235   16.735  255.921   9.9269  152.862   5.4738  159.913   3.1039 -7.051086 6.292564 
1 1 1    3   20    9 o  154.786   2.3520  239.970   6.7063  239.472   12.130  240.189   8.0481  154.640   3.9220  154.932   2.5973 -0.2926178 4.704055 
1 1 1    3   20   10 o  191.706   2.7183  370.391   9.7838  361.392   16.981  374.863   11.970  189.898   4.4712  193.514   3.0928 -3.615936 5.436675 
1 1 1    3   20   11 o  301.409   3.9032  916.326   21.302  900.674   39.523  922.735   25.290  299.357   6.6012  303.460   4.1669 -4.103119 7.806350 
1 1 1    3   20   12 o  128.909   2.0952  162.799   4.5308  172.943   9.6329  159.917   5.1342  131.393   3.6657  126.424   2.0305 4.968834 4.190500 
1 1 1    3   20   13 o  136.443   2.3160   0.0000   0.0000  ?   ?   186.311   6.3199  ?   ?   136.443   2.3160      ?      ? 
1 1 1    3   20   14 o  232.033   4.0558  546.395   13.977  533.183   34.134  549.056   15.320  229.938   7.4225  234.127   3.2717 -4.189377 8.111599 
1 1 1    3   20   15 o   98.294   1.9782  100.072   3.2131   90.854   6.7037  102.821   3.6610   95.216   3.5202  101.372   1.8057 -6.155960 3.956363 
1 1 1    3   20   16 o  233.720   4.0879  548.846   14.038  550.640   34.979  548.501   15.327  233.467   7.4911  233.972   3.2754 -0.5057068 8.175893 
1 1 1    3   20   17 o  143.079   2.2398  204.189   5.8045  207.329   10.854  202.931   6.8692  143.786   3.7744  142.372   2.4124 1.414444 4.479513 
1 1 1    3   20   18 o  129.417   2.0819  166.863   4.6008  169.597   9.4318  166.009   5.2703  130.046   3.6263  128.787   2.0461 1.259476 4.163772 
1 1 1    3   20   19 o  105.993   2.6136  113.763   3.4707  111.394   10.385  114.061   3.6824  105.226   4.9346  106.760   1.7246 -1.534492 5.227266 
1 1 1    3   20   20 o   49.634   3.0439   27.257   1.8944   21.648   5.3544   28.059   2.0254   46.322   5.7795   52.945   1.9128 -6.622921 6.087813 
1 1 1    3   20   21 o  131.062   2.1707  167.343   4.7412  181.132   10.216  163.558   5.3525  134.313   3.8030  127.811   2.0939 6.501953 4.341387 
1 1 1    3   20   22 o   92.972   3.0009   88.595   3.1661   84.857   10.519   88.967   3.3200   91.666   5.7378   94.279   1.7607 -2.612549 6.001838 
1 1 1    3   20   23 o   89.137   2.8309   76.993   2.9629   83.578   9.7774   76.327   3.1091   90.958   5.3747   87.316   1.7804 3.641251 5.661889 
1 1 1    3   20   24 o   53.908   2.8604   31.202   2.1948   26.472   5.4404   32.122   2.3986   51.186   5.3144   56.629   2.1178 -5.443432 5.720797 
1 1 1    3   20   25 o  121.504   2.1590  149.989   4.8284  143.757   8.6507  152.809   5.8192  119.546   3.6181  123.462   2.3567 -3.915298 4.317983 
1 1 1    3   20   26 o   55.969   2.2936   31.571   2.4907   31.166   4.0322   31.821   3.1672   55.640   3.6235   56.297   2.8130 -0.6562233 4.587215 
1 1 1    3   20   27 o   86.159   2.1775   77.713   3.1950   68.925   6.3376   80.707   3.6995   82.610   3.8359   89.708   2.0620 -7.098282 4.354986 
1 1 1    3   20   28 o  106.595   1.8493  111.125   3.7702  124.602   6.4961  104.279   4.6297  111.270   2.9191  101.920   2.2713 9.349876 3.698582 
1 1 1    3   20   29 o   79.852   2.6109   63.329   2.9946   66.568   7.7439   62.760   3.2473   80.651   4.8009   79.052   2.0539 1.599052 5.221750 
1 1 1    3   20   30 o   55.005   2.1885   29.795   2.2370   32.921   4.0723   28.443   2.6771   56.900   3.5785   53.111   2.5203 3.788872 4.376984 
1 1 1    3   20   31 o   54.767   2.1224   30.280   2.1695   30.881   3.8450   30.000   2.6277   55.021   3.4941   54.512   2.4102 0.5085449 4.244728 
1 1 1    3   20   32 o   36.465   3.8790   14.921   2.1707   13.105   4.6666   15.422   2.4522   34.040   7.0885   38.891   3.1527 -4.850914 7.757942 
1 1 1    3   20   33 o   51.965   2.8533   28.378   2.5916   27.412   5.0292   28.727   3.0240   50.856   4.9445   53.073   2.8489 -2.216579 5.706569 
1 1 1    3   20   34 o   18.713   5.1825   3.3170   2.4058   0.2993   6.4458   3.8054   2.5932   18.846   8.4010   18.580   6.0710 0.2662582 10.36502 
1 1 1    3   20   35 o   57.613   3.3531   33.532   3.7007   43.368   6.4650   28.738   4.5132   63.199   5.1148   52.026   4.3375 11.17261 6.706296 
1 1 1    3   20   36 o   24.011   5.2819   7.3205   2.9055   5.2348   4.2891   9.0893   3.9498   21.000   7.7456   27.021   7.1833 -6.021048 10.56382 
1 1 1    3   21    0 o  338.024   6.4452  1134.19   40.221  1186.84   73.027  1111.26   48.189  343.264   10.660  332.784   7.2479 0.000000 0.000000 
1 1 1    3   21    1 o  168.146   2.3549  282.764   7.9144  277.403   10.964  288.597   11.436  166.484   3.2929  169.807   3.3674 -3.322723 4.709795 
1 1 1    3   21    2 o   87.632   1.6669   76.690   2.6215   77.135   4.9669   76.518   3.0864   87.799   2.8285   87.464   1.7644 0.3353500 3.333709 
1 1 1    3   21    3 o  161.852   2.5673  260.013   7.9496  269.769   13.473  254.802   9.8461  164.138   4.1042  159.566   3.0853 4.572388 5.134545 
1 1 1    3   21    4 o  184.458   2.7927  342.580   10.065  331.451   15.910  350.007   12.996  181.920   4.3727  186.995   3.4750 -5.075150 5.585344 
1 1 1    3   21    5 o  201.993   2.8437  411.408   10.817  399.992   18.646  417.197   13.280  199.820   4.6658  204.166   3.2521 -4.345703 5.687372 
1 1 1    3   21    6 o  184.868   2.8028  344.946   10.157  327.840   15.820  356.944   13.248  180.910   4.3722  188.827   3.5081 -7.916199 5.605621 
1 1 1    3   21    7 o  199.251   3.6669  388.854   11.162  412.517   26.877  383.922   12.270  202.658   6.6310  195.843   3.1327 6.815369 7.333760 
1 1 1    3   21    8 o  134.700   2.2047  186.139   5.5140  169.193   9.5860  194.518   6.7409  129.976   3.6876  139.424   2.4174 -9.448181 4.409336 
1 1 1    3   21    9 o  157.400   2.3852  245.575   6.8415  254.138   12.722  242.091   8.1148  159.269   3.9938  155.531   2.6087 3.738144 4.770328 
1 1 1    3   21   10 o   93.378   2.1216   85.613   3.4309   90.661   6.9581   83.992   3.9436   95.135   3.6570   91.620   2.1521 3.514801 4.243231 
1 1 1    3   21   11 o  128.362   2.0675  163.807   4.4622  167.114   9.3638  162.836   5.0755  129.153   3.6251  127.571   1.9893 1.581421 4.135018 
1 1 1    3   21   12 o   91.743   2.0029   82.338   2.8444   87.337   6.7368   81.254   3.1377   93.364   3.6078   90.121   1.7409 3.243851 4.005865 
1 1 1    3   21   13 o  173.051   2.5116  295.741   7.9353  310.692   14.759  289.662   9.4114  176.013   4.1926  170.089   2.7666 5.924286 5.023163 
1 1 1    3   21   14 o  109.733   2.7256  115.357   3.7905  127.828   11.542  113.850   4.0131  112.799   5.1163  106.667   1.8811 6.132156 5.451169 
1 1 1    3   21   15 o   83.899   2.0241   74.094   2.5521   65.109   5.9811   76.094   2.8219   80.588   3.7109   87.211   1.6179 -6.622902 4.048264 
1 1 1    3   21   16 o  140.771   2.9509  195.446   5.5804  203.541   15.641  194.265   5.9735  142.229   5.4986  139.314   2.1439 2.915375 5.901785 
1 1 1    3   21   17 o   43.819   3.4117   20.269   2.1792   17.893   5.3053   20.751   2.3902   42.118   6.2981   45.519   2.6255 -3.401360 6.823477 
1 1 1    3   21   18 o  180.424   2.4844  324.811   7.5201  329.716   15.805  323.376   8.5499  181.149   4.3624  179.699   2.3790 1.450333 4.968898 
1 1 1    3   21   19 o   74.713   2.1774   55.881   2.3997   56.084   5.9566   55.842   2.6219   74.730   3.9854   74.696   1.7550 0.3381348E-01 4.354729 
1 1 1    3   21   20 o  196.587   2.7287  387.122   9.4812  390.129   18.406  386.036   11.062  196.914   4.6735  196.259   2.8181 0.6549530 5.457451 
1 1 1    3   21   21 o  100.091   2.2215  100.695   3.8201  100.051   7.7162  100.904   4.3968   99.803   3.8657  100.379   2.1901 -0.5758743 4.443014 
1 1 1    3   21   22 o   56.080   3.6652   29.109   2.2986   35.081   8.1979   28.600   2.3946   58.729   6.9794   53.432   2.2408 5.297417 7.330307 
1 1 1    3   21   23 o   59.888   2.8169   34.934   2.5391   37.825   6.2562   34.364   2.7782   61.214   5.1101   58.561   2.3721 2.652748 5.633826 
1 1 1    3   21   24 o   64.609   2.5673   42.023   2.4458   41.932   6.0596   42.041   2.6732   64.440   4.7018   64.778   2.0633 -0.3384171 5.134593 
1 1 1    3   21   25 o  171.608   2.6054  294.768   8.1955  300.700   15.024  292.255   9.7786  172.605   4.3520  170.611   2.8658 1.994705 5.210841 
1 1 1    3   21   26 o  115.761   1.7957  134.856   3.9422  133.537   6.7291  135.545   4.8643  115.255   2.9192  116.267   2.0919 -1.011497 3.591341 
1 1 1    3   21   27 o   72.319   2.0483   52.982   2.8355   51.349   4.7168   53.906   3.5482   71.375   3.3043   73.264   2.4215 -1.889328 4.096585 
1 1 1    3   21   28 o   75.750   2.0948   57.687   3.1540   59.380   4.7603   56.363   4.2109   76.707   3.1029   74.793   2.8150 1.914108 4.189545 
1 1 1    3   21   29 o   59.933   2.4223   35.796   2.4108   37.551   5.1702   35.308   2.7252   60.631   4.2637   59.235   2.3003 1.395344 4.844599 
1 1 1    3   21   30 o   56.112   2.1560   32.158   2.2563   31.351   3.9584   32.546   2.7461   55.437   3.5702   56.787   2.4179 -1.350468 4.311934 
1 1 1    3   21   31 o   47.387   2.4195   22.958   2.1353   22.971   3.7777   22.953   2.5885   47.203   4.0016   47.570   2.7207 -0.3667374 4.838901 
1 1 1    3   21   32 o   27.031   4.7563   8.3003   2.3459   8.2815   4.6010   8.3069   2.7270   26.458   8.0100   27.605   5.1313 -1.146873 9.512622 
1 1 1    3   21   33 o   30.436   4.4842   12.819   2.4445   5.4330   4.7741   15.444   2.8458   22.269   8.1759   38.603   3.6860 -16.33438 8.968340 
1 1 1    3   21   34 o   19.009   5.6846   2.3678   3.3750   3.2018   6.5481   2.0661   3.9384   20.826   8.8890   17.193   7.0884 3.633411 11.36928 
1 1 1    3   21   35 o   23.533   4.8491   6.3436   2.7549   2.0629   3.7958   11.108   4.0046   16.753   6.9372   30.313   6.7771 -13.56097 9.698111 
1 1 1    3   22    0 o   72.476   3.6112   51.164   4.5750   58.076   9.1187   48.839   5.2889   75.405   6.1252   69.547   3.8267 0.000000 0.000000 
1 1 1    3   22    1 o  156.212   2.2200  244.121   6.9331  239.708   9.6434  248.843   9.9749  154.753   3.1157  157.672   3.1632 -2.919128 4.439980 
1 1 1    3   22    2 o  109.714   1.7584  119.793   3.7707  123.477   6.0500  117.453   4.8219  111.079   2.7233  108.349   2.2251 2.730309 3.516740 
1 1 1    3   22    3 o  182.733   3.0228  334.254   11.026  338.996   16.158  330.123   15.083  183.935   4.3923  181.531   4.1543 2.403870 6.045687 
1 1 1    3   22    4 o  136.282   2.2496  181.519   5.4830  195.791   10.621  176.334   6.4020  139.816   3.7983  132.749   2.4113 7.066681 4.499104 
1 1 1    3   22    5 o  112.768   2.1515  127.629   4.3264  126.570   8.2525  128.030   5.0805  112.418   3.6704  113.118   2.2457 -0.7001343 4.302912 
1 1 1    3   22    6 o  188.471   2.7284  345.430   9.2614  379.728   17.810  332.718   10.843  194.630   4.5754  182.312   2.9736 12.31786 5.456779 
1 1 1    3   22    7 o  130.290   2.9368  171.282   6.3821  167.987   13.410  172.248   7.2566  129.397   5.1815  131.182   2.7659 -1.784409 5.873520 
1 1 1    3   22    8 o  160.209   2.4280  255.284   7.1105  261.483   13.119  252.706   8.4611  161.526   4.0609  158.892   2.6625 2.634430 4.855938 
1 1 1    3   22    9 o  206.251   2.8868  428.809   11.196  419.287   19.381  433.578   13.717  204.438   4.7401  208.064   3.2962 -3.626465 5.773549 
1 1 1    3   22   10 o  164.130   3.1097   0.0000   0.0000  ?   ?   269.773   10.208  ?   ?   164.130   3.1097      ?      ? 
1 1 1    3   22   11 o  171.736   2.4169  299.446   7.4212  286.583   13.965  304.508   8.7607  169.057   4.1302  174.414   2.5115 -5.356445 4.833835 
1 1 1    3   22   12 o  135.204   2.2829   0.0000   0.0000  ?   ?   182.968   6.1731  ?   ?   135.204   2.2829      ?      ? 
1 1 1    3   22   13 o  132.065   2.8258  171.129   4.9106  180.008   14.139  169.911   5.2366  133.828   5.2823  130.302   2.0094 3.525940 5.651623 
1 1 1    3   22   14 o  166.848   3.5709  262.739   10.176  313.017   21.614  248.420   11.534  176.286   6.1303  157.410   3.6638 18.87592 7.141706 
1 1 1    3   22   15 f  241.778   4.2647  579.702   14.804  602.565   38.265  575.678   16.054  243.904   7.8443  239.651   3.3494 4.252930 8.529479 
1 1 1    3   22   16 o   81.901   2.1650   68.512   2.5644   65.359   6.4397   69.106   2.7956   80.698   3.9900   83.103   1.6820 -2.405136 4.330043 
1 1 1    3   22   17 f   90.057   2.0952   80.559   2.9910   82.473   6.8073   80.102   3.3296   90.653   3.7546   89.460   1.8609 1.192841 4.190459 
1 1 1    3   22   18 f   75.753   2.1958   56.401   2.4097   59.200   6.1842   55.900   2.6166   76.772   4.0277   74.735   1.7506 2.036728 4.391654 
1 1 1    3   22   19 o   50.366   3.0086   26.778   2.2036   23.645   5.3808   27.409   2.4154   48.417   5.5567   52.314   2.3085 -3.896996 6.017131 
1 1 1    3   22   20 o   80.725   2.3052   65.226   2.9196   65.614   6.7040   65.135   3.2434   80.793   4.1489   80.657   2.0106 0.1359177 4.610367 
1 1 1    3   22   21 o   68.970   2.6675   49.883   2.7581   44.687   6.5105   51.020   3.0448   66.569   4.8901   71.371   2.1331 -4.801979 5.335041 
1 1 1    3   22   22 o  105.360   1.8359   0.0000   0.0000  ?   ?   111.142   3.8685  ?   ?   105.360   1.8359      ?      ? 
1 1 1    3   22   23 o   37.599   4.5501   15.416   2.2945   13.608   6.0178   15.724   2.4820   35.630   8.5427   39.568   3.1363 -3.938251 9.100190 
1 1 1    3   22   24 o   95.374   2.2335   94.340   3.2520   86.857   7.5575   96.041   3.6026   92.828   4.0707   97.921   1.8396 -5.093086 4.467062 
1 1 1    3   22   25 o   50.071   3.3927   26.865   2.4577   23.296   5.9935   27.586   2.6947   47.721   6.2797   52.421   2.5702 -4.700275 6.785333 
1 1 1    3   22   26 o   93.256   2.1425   84.723   3.3172   92.683   7.1978   82.577   3.7379   95.780   3.7574   90.731   2.0598 5.048859 4.285001 
1 1 1    3   22   27 o  118.192   1.9212  137.701   4.3490  150.575   7.4334  131.001   5.3626  122.207   3.0413  114.176   2.3484 8.031403 3.842466 
1 1 1    3   22   28 o   53.704   2.7816   30.505   2.6238   26.806   4.9440   31.956   3.0957   51.115   4.8361   56.294   2.7496 -5.178947 5.563146 
1 1 1    3   22   29 o   13.990   4.2413  -0.1845   2.2376  -5.3500   4.3113   1.7200   2.6178   12.616   6.0392   15.364   5.9568 -2.747575 8.482659 
1 1 1    3   22   30 o   69.800   1.9063   49.215   2.4974   49.794   4.3713   48.934   3.0429   69.948   3.1247   69.652   2.1844 0.2959747 3.812517 
1 1 1    3   22   31 o   49.973   2.3188   25.629   2.1824   25.328   3.7674   25.782   2.6774   49.555   3.8013   50.390   2.6567 -0.8355408 4.637643 
1 1 1    3   22   32 o   34.757   4.3087   15.964   2.2962   9.0212   4.6819   18.163   2.6349   27.413   8.0292   42.100   3.1293 -14.68686 8.617414 
1 1 1    3   22   33 o   28.515   4.6314   10.487   2.4594   6.6475   4.7656   11.881   2.8713   23.508   8.2132   33.522   4.2827 -10.01468 9.262723 
1 1 1    3   22   34 o   49.618   4.7763   29.685   3.8702   25.956   7.4753   31.051   4.5237   45.145   8.5887   54.091   4.1816 -8.945408 9.552608 
1 1 1    3   22   35 o   17.626   5.0777   2.4746   2.9170   0.4390   4.1499   4.4625   4.1011   15.483   6.8371   19.769   7.5091 -4.285517 10.15542 
1 1 1    3   23    0 o  268.240   5.1777  722.172   25.973  727.068   45.606  719.822   31.597  268.659   8.5065  267.820   5.9053 0.000000 0.000000 
1 1 1    3   23    1 o   72.163   2.2088   52.136   3.1865   52.131   4.4423   52.141   4.5734   72.160   3.0781   72.165   3.1687 -0.4386902E-02 4.417588 
1 1 1    3   23    2 o   96.676   2.0183   93.157   3.8727   90.489   5.1358   96.673   5.8964   95.083   2.7007   98.268   3.0001 -3.185196 4.036647 
1 1 1    3   23    3 o  126.243   2.1746  159.360   4.9702  160.045   9.2770  159.085   5.8863  126.402   3.6696  126.085   2.3342 0.3161545 4.349129 
1 1 1    3   23    4 o  127.684   2.1796  158.664   4.9550  173.280   9.6956  153.497   5.7647  131.518   3.6860  123.850   2.3273 7.668327 4.359264 
1 1 1    3   23    5 o  174.521   2.5476  308.851   8.3950  293.589   14.306  316.866   10.368  171.138   4.1797  177.903   2.9138 -6.764771 5.095160 
1 1 1    3   23    6 o  133.197   2.8886  176.743   5.7677  179.497   14.075  176.187   6.3230  133.712   5.2630  132.682   2.3828 1.030823 5.777265 
1 1 1    3   23    7 o   94.889   2.2900   92.446   4.1184   82.682   6.8419   97.995   5.1575   90.836   3.7661   98.943   2.6063 -8.107544 4.579956 
1 1 1    3   23    8 o  191.544   2.7200  375.361   9.9866  339.185   16.234  397.384   12.667  183.896   4.4140  199.191   3.1795 -15.29491 5.439939 
1 1 1    3   23    9 o  232.506   4.1879  542.031   15.240  546.356   35.100  541.026   16.918  232.663   7.5431  232.348   3.6408 0.3151245 8.375775 
1 1 1    3   23   10 o   85.194   2.2876   73.838   3.2080   70.732   6.8246   74.719   3.6346   83.981   4.0632   86.407   2.1032 -2.425468 4.575264 
1 1 1    3   23   11 o   91.478   2.1133   88.496   3.0123   76.423   6.7077   91.546   3.3714   87.304   3.8416   95.653   1.7623 -8.349014 4.226533 
1 1 1    3   23   12 o  104.899   2.2065  113.109   4.3133  102.070   7.4311  118.718   5.2969  100.901   3.6824  108.897   2.4321 -7.996071 4.413040 
1 1 1    3   23   13 o  123.616   2.8510  158.556   5.2701  145.477   12.565  161.348   5.8054  120.277   5.2235  126.954   2.2864 -6.677170 5.702004 
1 1 1    3   23   14 o  142.997   2.4346   0.0000   0.0000  ?   ?   204.742   6.9628  ?   ?   142.997   2.4346      ?      ? 
1 1 1    3   23   15 o  158.228   2.4397  254.628   7.1430  241.629   12.645  260.720   8.6564  155.130   4.0756  161.327   2.6829 -6.196945 4.879366 
1 1 1    3   23   16 o  108.470   2.0417  112.163   3.3100  126.720   8.3182  109.424   3.6080  112.373   3.7011  104.566   1.7252 7.806725 4.083481 
1 1 1    3   23   17 o  160.567   2.6870   0.0000   0.0000  ?   ?   258.340   8.6290  ?   ?   160.567   2.6870      ?      ? 
1 1 1    3   23   18 o  164.060   2.4167  272.111   6.9773  265.665   13.530  274.446   8.1437  162.597   4.1606  165.523   2.4600 -2.926605 4.833404 
1 1 1    3   23   19 o   63.296   2.7616   39.879   2.7089   40.849   6.3465   39.662   2.9955   63.670   4.9839   62.923   2.3803 0.7464790 5.523149 
1 1 1    3   23   20 o  112.778   2.1489  124.822   3.7425  132.026   8.8804  123.266   4.1268  114.598   3.8746  110.957   1.8597 3.640770 4.297740 
1 1 1    3   23   21 o   83.085   2.4294   73.536   2.9036   63.346   7.1390   75.556   3.1783   79.299   4.5013   86.870   1.8293 -7.571014 4.858810 
1 1 1    3   23   22 o   88.834   2.2241   82.875   3.2965   72.669   6.7159   86.114   3.7836   84.955   3.9526   92.713   2.0405 -7.758057 4.448227 
1 1 1    3   23   23 o   61.394   2.8756   37.792   2.3516   38.259   6.6015   37.724   2.5167   61.431   5.3731   61.358   2.0509 0.7312775E-01 5.751225 
1 1 1    3   23   24 o  142.973   2.3119  206.923   5.6907  203.153   11.417  208.169   6.5643  141.879   4.0235  144.068   2.2782 -2.188858 4.623720 
1 1 1    3   23   25 o   35.688   4.3836   12.508   2.2628   14.626   5.7241   12.115   2.4635   36.729   8.0141   34.647   3.5551 2.081802 8.767275 
1 1 1    3   23   26 o   75.283   1.9757   57.250   2.8191   56.410   4.8102   57.690   3.4794   74.781   3.2162   75.786   2.2955 -1.004646 3.951346 
1 1 1    3   23   27 f   63.243   2.0874   38.747   2.4272   44.511   4.5431   36.445   2.8713   66.300   3.4262   60.186   2.3853 6.114292 4.174725 
1 1 1    3   23   28 o   54.689   2.5580   29.291   2.3202   32.632   5.0517   28.398   2.6120   56.318   4.4850   53.060   2.4613 3.257393 5.116014 
1 1 1    3   23   29 o   42.571   2.7580   19.127   2.1598   17.138   3.7871   20.086   2.6292   40.654   4.6577   44.488   2.9550 -3.833412 5.515996 
1 1 1    3   23   30 o   67.267   1.9994   47.007   2.5009   43.051   4.3350   48.980   3.0618   64.887   3.3404   69.647   2.1981 -4.759933 3.998747 
1 1 1    3   23   31 o   39.139   3.5524   15.478   2.2774   17.714   5.0356   14.904   2.5534   40.195   6.2640   38.083   3.3525 2.111717 7.104706 
1 1 1    3   23   32 o   15.260   4.7674  -0.0166   2.6037   0.5932   4.8514  -0.2632   3.0857   17.117   7.4822   13.403   5.9101 3.713937 9.534837 
1 1 1    3   23   33 o   47.360   4.9551   28.867   2.9795   21.716   7.5265   30.196   3.2445   40.553   9.4467   54.167   2.9950 -13.61413 9.910106 
1 1 1    3   23   34 o   24.989   5.2247   8.9089   2.9257   2.0450   7.0980   10.314   3.2112   19.928   8.8525   30.050   5.5519 -10.12157 10.44942 
1 1 1    3   24    0 o  212.384   4.2014  456.354   16.859  443.659   28.744  463.012   20.815  209.938   6.8619  214.829   4.8500 0.000000 0.000000 
1 1 1    3   24    1 o  222.620   2.6944  497.594   11.894  489.171   17.953  504.184   15.879  220.906   4.0635  224.335   3.5392 -3.429504 5.388711 
1 1 1    3   24    2 o  144.061   2.5786  206.328   7.3500  218.584   11.384  197.566   9.6251  147.685   3.8540  140.437   3.4268 7.247635 5.157212 
1 1 1    3   24    3 o  185.922   2.6908  339.648   9.1146  362.787   17.079  330.433   10.778  190.184   4.4901  181.659   2.9665 8.525284 5.381523 
1 1 1    3   24    4 o  141.467   2.2903  197.659   5.8281  206.827   11.105  194.174   6.8468  143.652   3.8654  139.282   2.4579 4.369125 4.580638 
1 1 1    3   24    5 o  237.446   4.2561  572.467   16.149  557.930   35.887  576.158   18.083  235.127   7.6313  239.764   3.7710 -4.636795 8.512175 
1 1 1    3   24    6 o  147.342   2.5354   0.0000   0.0000  ?   ?   217.326   7.4714  ?   ?   147.342   2.5354      ?      ? 
1 1 1    3   24    7 o  101.280   2.3087  101.169   4.3136  106.882   7.8885   98.732   5.1520  103.254   3.8200   99.306   2.5940 3.947289 4.617474 
1 1 1    3   24    8 o  132.651   2.2349  177.292   5.3670  173.882   9.9582  178.687   6.3716  131.696   3.7808  133.606   2.3845 -1.910294 4.469876 
1 1 1    3   24    9 o  212.360   3.1308  453.619   12.966  447.851   20.712  457.336   16.628  211.161   4.9044  213.559   3.8930 -2.397354 6.261688 
1 1 1    3   24   10 o  122.007   2.1746  152.956   4.8588  139.402   8.6658  159.171   5.8679  117.917   3.6745  126.098   2.3267 -8.180962 4.349227 
1 1 1    3   24   11 o   88.621   2.3120   79.960   3.6802   75.843   6.8568   81.626   4.3617   86.949   3.9430   90.293   2.4153 -3.343575 4.623917 
1 1 1    3   24   12 o  150.825   2.5670   0.0000   0.0000  ?   ?   227.802   7.7434  ?   ?   150.825   2.5670      ?      ? 
1 1 1    3   24   13 o  186.593   3.5616  351.021   10.262  349.018   23.967  351.471   11.356  185.913   6.4458  187.273   3.0319 -1.360031 7.123243 
1 1 1    3   24   14 o  158.167   3.1407  260.996   7.8782  235.706   17.336  267.578   8.8442  152.908   5.6687  163.427   2.7059 -10.51955 6.281415 
1 1 1    3   24   15 o  124.938   2.3082   0.0000   0.0000  ?   ?   156.318   5.7676  ?   ?   124.938   2.3082      ?      ? 
1 1 1    3   24   16 o  132.169   2.2272  175.391   4.9004  174.777   10.364  175.568   5.5613  131.917   3.9284  132.420   2.0999 -0.5029907 4.454389 
1 1 1    3   24   17 o   63.606   2.7460   39.913   2.5167   41.681   6.4902   39.600   2.7303   64.326   5.0447   62.886   2.1708 1.440701 5.491969 
1 1 1    3   24   18 o   84.787   2.3552   74.337   2.8738   69.009   7.2060   75.345   3.1339   82.819   4.3505   86.756   1.8061 -3.936783 4.710477 
1 1 1    3   24   19 o   88.356   2.3635   80.757   3.1572   74.757   7.4404   82.075   3.4866   86.177   4.3169   90.536   1.9256 -4.358757 4.726919 
1 1 1    3   24   20 o   48.665   4.1293   28.250   2.4842   19.320   6.4974   29.778   2.6885   42.822   7.8818   54.508   2.4661 -11.68617 8.258613 
1 1 1    3   24   21 o   99.226   3.1387   96.252   3.4411  103.081   12.092   95.651   3.5895  100.724   6.0027   97.728   1.8365 2.995880 6.277323 
1 1 1    3   24   22 o   50.051   3.5544   28.446   2.5351   21.025   6.0206   30.046   2.7949   45.373   6.6345   54.728   2.5535 -9.354572 7.108896 
1 1 1    3   24   23 o   72.405   2.5485   52.916   2.6219   52.667   6.7892   52.959   2.8424   72.117   4.7071   72.694   1.9550 -0.5767822 5.096971 
1 1 1    3   24   24 o   58.235   2.9150   34.866   2.3754   33.580   6.2032   35.088   2.5714   57.338   5.4094   59.133   2.1743 -1.795006 5.829998 
1 1 1    3   24   25 f   35.274   4.6308   12.756   2.5894   13.749   5.7785   12.507   2.8964   35.430   8.2930   35.119   4.1237 0.3105011 9.261683 
1 1 1    3   24   26 o   33.739   3.5604   11.627   2.1085   12.368   3.9875   11.340   2.4842   34.046   6.0748   33.433   3.7152 0.6130409 7.120803 
1 1 1    3   24   27 o   39.842   3.1025   17.644   2.1536   13.299   3.9071   19.540   2.5812   35.740   5.4660   43.944   2.9369 -8.203522 6.204995 
1 1 1    3   24   28 o   25.584   4.3033   7.6112   2.0253   5.5321   4.0163   8.3203   2.3454   22.719   7.5553   28.449   4.1221 -5.729813 8.606682 
1 1 1    3   24   29 o   53.189   2.3027   28.453   2.2741   30.041   4.1010   27.747   2.7328   54.051   3.7937   52.327   2.6113 1.724518 4.605490 
1 1 1    3   24   30 o   35.660   3.2486   13.660   2.0941   12.602   3.7987   14.122   2.5099   34.250   5.5456   37.069   3.3854 -2.819687 6.497231 
1 1 1    3   24   31 o   29.875   4.7040   8.7434   2.3921   13.994   5.1124   7.2717   2.7067   34.234   7.6598   25.516   5.4622 8.717648 9.407910 
1 1 1    3   24   32 o   43.253   3.8369   21.073   2.8815   19.059   5.4809   21.842   3.3874   40.775   6.7209   45.730   3.7036 -4.955330 7.673791 
1 1 1    3   24   33 o   40.221   5.2775   18.373   3.1326   22.183   7.6416   17.603   3.4345   39.868   9.6692   40.574   4.2324 -0.7065125 10.55496 
1 1 1    3   25    0 o   62.034   4.0085   38.709   4.3978   41.437   8.3897   37.676   5.1642   63.184   6.7767   60.885   4.2837 0.000000 0.000000 
1 1 1    3   25    1 o  118.573   2.1772  141.973   5.0325  135.501   7.9750  146.255   6.4872  116.286   3.4290  120.860   2.6837 -4.573929 4.354399 
1 1 1    3   25    2 o   98.917   2.5043   0.0000   0.0000  ?   ?    97.954   4.9543  ?   ?    98.917   2.5043      ?      ? 
1 1 1    3   25    3 o  194.478   2.7714  382.758   10.176  368.454   17.402  390.190   12.543  191.601   4.5413  197.355   3.1779 -5.754242 5.542757 
1 1 1    3   25    4 o  165.981   2.5005  275.970   7.6666  276.497   13.809  275.735   9.2177  166.024   4.1588  165.938   2.7775 0.8627319E-01 5.000999 
1 1 1    3   25    5 o   57.210   3.8425   32.420   2.7481   33.533   8.3514   32.284   2.9102   57.634   7.2452   56.786   2.5624 0.8483582 7.684971 
1 1 1    3   25    6 o  121.224   2.1902  143.565   4.6269  154.668   9.3319  139.946   5.3279  124.204   3.7567  118.244   2.2529 5.960808 4.380446 
1 1 1    3   25    7 o  102.139   2.2016  105.071   3.8963  103.399   7.7543  105.636   4.5064  101.545   3.8182  102.732   2.1933 -1.187538 4.403272 
1 1 1    3   25    8 o   41.726   3.7739   16.899   2.3883   18.464   5.8409   16.585   2.6171   42.770   6.8282   40.682   3.2165 2.088154 7.547883 
1 1 1    3   25    9 o  106.257   2.2688  115.688   4.4723  106.184   7.8084  120.329   5.4558  102.891   3.7945  109.623   2.4884 -6.732697 4.537675 
1 1 1    3   25   10 o   86.713   2.3168   76.990   3.3918   72.332   6.9268   78.460   3.8901   84.896   4.0796   88.531   2.1970 -3.635773 4.633562 
1 1 1    3   25   11 o  160.251   2.8233  257.537   9.0188  260.622   13.343  254.942   12.238  161.111   4.1409  159.391   3.8390 1.720047 5.646610 
1 1 1    3   25   12 o  117.516   2.2864   0.0000   0.0000  ?   ?   138.283   5.3738  ?   ?   117.516   2.2864      ?      ? 
1 1 1    3   25   13 o  140.214   3.1878  183.798   6.4132  218.184   17.131  178.193   6.9161  147.057   5.8247  133.371   2.5928 13.68568 6.375683 
1 1 1    3   25   14 o  147.959   2.5638   0.0000   0.0000  ?   ?   219.323   7.5869  ?   ?   147.959   2.5638      ?      ? 
1 1 1    3   25   15 f  130.359   2.3302  172.129   5.4076  166.755   10.277  174.187   6.3591  128.846   3.9881  131.872   2.4111 -3.026276 4.660303 
1 1 1    3   25   16 o   65.628   2.6247   38.714   2.3173   49.681   6.8064   37.277   2.4645   70.238   4.8453   61.017   2.0195 9.220222 5.249308 
1 1 1    3   25   17 o  109.070   2.3143  120.806   4.3020  116.693   8.7277  122.126   4.9444  107.723   4.0510  110.416   2.2390 -2.693077 4.628577 
1 1 1    3   25   18 o  117.008   2.3254  141.412   4.7187  129.376   9.1957  145.715   5.4977  113.414   4.0540  120.602   2.2793 -7.187325 4.650836 
1 1 1    3   25   19 o  145.501   2.3344  206.736   5.3358  222.200   12.428  203.242   5.9080  148.558   4.1829  142.444   2.0738 6.114441 4.668750 
1 1 1    3   25   20 o   99.837   2.3883   98.758   3.8635  102.650   8.5655   97.764   4.3289  100.906   4.2443   98.769   2.1914 2.137505 4.776675 
1 1 1    3   25   21 o   81.539   2.4226   69.765   2.8896   62.658   7.0352   71.207   3.1692   78.768   4.4658   84.310   1.8795 -5.542557 4.845173 
1 1 1    3   25   22 o   27.735   5.1259   8.5056   2.2188   5.9249   6.3597   8.8633   2.3676   25.839   9.4413   29.632   3.9950 -3.793465 10.25173 
1 1 1    3   25   23 f   73.973   2.6045   60.388   2.7502   48.046   6.6638   62.921   3.0193   68.728   4.8480   79.218   1.9057 -10.49002 5.209098 
1 1 1    3   25   24 o   61.177   2.7766   38.563   2.4000   36.958   6.1868   38.848   2.6038   60.138   5.1438   62.215   2.0926 -2.077435 5.553200 
1 1 1    3   25   25 o   36.151   4.3847   13.301   2.5426   14.784   5.5471   12.906   2.8608   36.677   7.7963   35.625   4.0152 1.052639 8.769491 
1 1 1    3   25   26 o   24.099   4.5417   5.8914   2.1298   8.0115   3.7436   4.8768   2.5898   26.944   6.9132   21.253   5.8919 5.691799 9.083362 
1 1 1    3   25   27 o   22.539   4.8362   4.9728   2.0723   6.8604   4.3812   4.4288   2.3520   24.869   7.8728   20.210   5.6190 4.659033 9.672320 
1 1 1    3   25   28 o   34.554   3.4049   12.089   2.1851   13.559   3.9831   11.456   2.6135   35.756   5.5698   33.351   3.9181 2.404877 6.809867 
1 1 1    3   25   29 o   45.804   2.7252   21.345   2.3873   23.018   4.0740   20.471   2.9461   46.938   4.3397   44.671   3.2975 2.267265 5.450401 
1 1 1    3   25   30 o   38.094   4.1775   16.867   2.2628   14.624   5.3081   17.365   2.5015   35.019   7.7832   41.170   3.0380 -6.151531 8.355083 
1 1 1    3   25   31 o   37.346   4.3059   15.603   2.6344   16.016   5.3890   15.474   3.0198   36.297   7.6614   38.395   3.9325 -2.097252 8.611765 
1 1 1    3   25   32 o   22.450   5.8956   5.8552   3.0606   5.6707   7.3922   5.8933   3.3623   22.807   9.5760   22.094   6.8798 0.7130909 11.79114 
1 1 1    3   25   33 o   20.158   5.6691   4.4509   2.9431   3.5337   7.3282   4.6273   3.2137   20.644   9.1048   19.671   6.7568 0.9731121 11.33811 
1 1 1    3   26    0 o   93.387   3.0612   84.402   4.5826   93.937   10.391   82.100   5.1060   96.331   5.4296   90.442   2.8289 0.000000 0.000000 
1 1 1    3   26    1 o  110.779   2.8376  122.910   6.2868  122.910   6.2868  ?   ?   110.779   2.8376  ?   ?       ?      ? 
1 1 1    3   26    2 o  146.658   2.1363  215.477   6.2658  214.193   8.8869  216.745   8.8358  146.222   3.0388  147.094   3.0034 -0.8715057 4.272614 
1 1 1    3   26    3 o  142.865   2.4140  204.790   6.6720  203.715   10.905  205.434   8.4351  142.522   3.8256  143.207   2.9451 -0.6843109 4.827911 
1 1 1    3   26    4 o   65.006   2.5871   42.323   2.8241   42.463   5.9104   42.281   3.2148   65.028   4.5445   64.983   2.4736 0.4448700E-01 5.174123 
1 1 1    3   26    5 o  107.557   2.1329  118.576   4.1698  109.399   7.5596  122.589   4.9991  104.452   3.6187  110.661   2.2587 -6.209442 4.265756 
1 1 1    3   26    6 o  116.015   2.3638  133.247   5.1816  139.956   9.0409  129.966   6.3232  118.120   3.8270  113.910   2.7755 4.210419 4.727508 
1 1 1    3   26    7 o   94.492   2.3344   90.231   4.0125   87.721   7.3672   91.290   4.7843   93.503   3.9396   95.481   2.5054 -1.978218 4.668744 
1 1 1    3   26    8 o  145.897   2.3711  211.143   6.2324  218.642   11.814  208.251   7.3362  147.592   4.0023  144.202   2.5437 3.390991 4.742292 
1 1 1    3   26    9 o  122.626   2.2667  153.353   4.9918  144.797   9.2913  156.825   5.9185  120.109   3.8679  125.143   2.3647 -5.034286 4.533438 
1 1 1    3   26   10 o   88.993   2.4746   80.821   3.9081   76.434   7.4175   82.507   4.5980   87.227   4.2518   90.759   2.5331 -3.532280 4.949192 
1 1 1    3   26   11 o  119.257   2.3061   0.0000   0.0000  ?   ?   142.424   5.5004  ?   ?   119.257   2.3061      ?      ? 
1 1 1    3   26   12 o  175.382   2.9013   0.0000   0.0000  ?   ?   308.315   10.177  ?   ?   175.382   2.9013      ?      ? 
1 1 1    3   26   13 o   96.682   2.6063   0.0000   0.0000  ?   ?    93.653   5.0396  ?   ?    96.682   2.6063      ?      ? 
1 1 1    3   26   14 f  117.346   3.1820   0.0000   0.0000  ?   ?   138.109   7.4679  ?   ?   117.346   3.1820      ?      ? 
1 1 1    3   26   15 o  135.188   2.3861   0.0000   0.0000  ?   ?   183.096   6.4514  ?   ?   135.188   2.3861      ?      ? 
1 1 1    3   26   16 o  137.443   2.9178   0.0000   0.0000  ?   ?   189.478   8.0206  ?   ?   137.443   2.9178      ?      ? 
1 1 1    3   26   17 o   94.218   2.4292   91.814   3.7674   84.439   7.9242   93.968   4.2824   91.583   4.3262   96.852   2.2108 -5.269043 4.858348 
1 1 1    3   26   18 o   69.359   2.7247   47.108   2.8085   50.375   7.0088   46.483   3.0653   70.611   4.9629   68.106   2.2504 2.505112 5.449313 
1 1 1    3   26   19 o   95.284   2.3480   91.255   3.2592   91.239   8.2022   91.258   3.5516   95.115   4.3117   95.453   1.8604 -0.3379364 4.695944 
1 1 1    3   26   20 o   60.750   4.6780   43.662   2.7499   31.238   9.9692   44.685   2.8609   54.732   9.1074   66.768   2.1424 -12.03607 9.355955 
1 1 1    3   26   21 f   56.689   3.0619   29.723   2.3529   36.501   6.7686   28.791   2.5094   59.814   5.6580   53.565   2.3424 6.249008 6.123767 
1 1 1    3   26   22 o   62.610   2.9943   40.875   2.4369   38.172   6.8820   41.262   2.6057   61.081   5.6335   64.139   2.0313 -3.058113 5.988503 
1 1 1    3   26   23 o   45.178   4.1263   24.736   2.2472   16.924   6.0201   26.001   2.4222   39.489   7.9016   50.868   2.3809 -11.37935 8.252534 
1 1 1    3   26   24 o   55.886   2.9326   29.975   2.1925   34.354   6.2923   29.370   2.3391   57.711   5.4516   54.060   2.1635 3.651211 5.865162 
1 1 1    3   26   25 o   50.554   3.4507   26.751   2.7475   25.738   6.1608   27.003   3.0696   49.451   6.2292   51.656   2.9712 -2.205303 6.901472 
1 1 1    3   26   26 o   43.172   2.7831   19.723   2.1560   17.635   3.9408   20.615   2.5756   41.237   4.7782   45.106   2.8551 -3.869133 5.566189 
1 1 1    3   26   27 o   28.503   4.0046   9.4658   1.9956   7.2126   3.7285   10.370   2.3624   25.228   7.0944   31.779   3.7170 -6.550653 8.009170 
1 1 1    3   26   28 o   59.962   2.1415   37.094   2.3521   35.780   4.2462   37.676   2.8252   58.926   3.6029   60.998   2.3158 -2.071590 4.282978 
1 1 1    3   26   29 f   50.567   2.5932   25.371   2.5063   30.206   4.3628   22.990   3.0620   53.824   4.0528   47.309   3.2362 6.515659 5.186353 
1 1 1    3   26   30 o   40.078   3.9277   18.441   2.3638   16.491   5.1891   18.952   2.6553   37.267   7.2197   42.889   3.0955 -5.621910 7.855373 
1 1 1    3   26   31 o   38.373   4.3092   15.997   2.6702   18.238   5.6963   15.366   3.0230   38.578   7.6548   38.168   3.9601 0.4100876 8.618484 
1 1 1    3   26   32 o   25.343   5.8848   8.7270   3.2651   6.2949   7.7439   9.2529   3.6008   23.057   9.7466   27.630   6.5976 -4.572941 11.76968 
1 1 1    3   27    0 o   50.571   5.4593   27.185   3.0935   27.625   9.0676   27.127   3.2909   49.384   10.438   51.759   3.2044 0.000000 0.000000 
1 1 1    3   27    1 o  191.657   2.8793  369.086   10.795  366.667   17.125  370.680   13.905  191.062   4.4815  192.253   3.6163 -1.191040 5.758630 
1 1 1    3   27    2 o  162.231   2.0768  263.924   6.7284  246.954   9.5023  280.987   9.5285  156.987   3.0265  167.475   2.8448 -10.48827 4.153570 
1 1 1    3   27    3 o  116.635   2.2943  135.851   4.9894  137.791   8.8608  134.950   6.0376  117.192   3.7805  116.078   2.6007 1.114265 4.588612 
1 1 1    3   27    4 o  111.836   2.8253  128.684   4.8899  120.603   11.223  130.578   5.4328  109.478   5.1255  114.194   2.3787 -4.716209 5.650576 
1 1 1    3   27    5 o   93.323   2.3665   83.592   3.9307   95.571   7.7713   79.473   4.5566   97.570   3.9824   89.076   2.5577 8.493706 4.733038 
1 1 1    3   27    6 o  159.116   2.8536  254.347   9.0748  243.775   12.847  264.876   12.821  155.800   4.1229  162.432   3.9464 -6.632050 5.707226 
1 1 1    3   27    7 o   57.957   3.2083   33.091   3.1935   35.094   6.5549   32.468   3.6569   59.009   5.5541   56.906   3.2131 2.103653 6.416578 
1 1 1    3   27    8 o   96.177   2.5837   93.499   4.7142   90.662   7.9978   95.010   5.8357   94.995   4.2096   97.358   2.9970 -2.362541 5.167470 
1 1 1    3   27    9 o  128.972   2.3496  167.282   5.3940  165.887   10.315  167.807   6.3282  128.510   4.0134  129.433   2.4446 -0.9228668 4.699291 
1 1 1    3   27   10 o  106.357   2.4559  114.011   4.7830  112.228   8.7092  114.781   5.7234  105.685   4.1203  107.028   2.6738 -1.342773 4.911867 
1 1 1    3   27   11 o   63.593   3.0192   39.323   2.9000   42.700   7.1199   38.652   3.1753   65.072   5.4708   62.113   2.5561 2.958321 6.038475 
1 1 1    3   27   12 o   20.525   5.7464   1.6240   2.5657   5.3312   6.9111   1.0314   2.7631   26.094   9.7904   14.956   6.0194 11.13843 11.49280 
1 1 1    3   27   13 o  178.042   3.5338  338.054   11.435  271.835   19.862  370.889   13.986  163.908   6.0588  192.175   3.6389 -28.26758 7.067552 
1 1 1    3   27   14 o  195.587   3.1802   0.0000   0.0000  ?   ?   383.909   12.440  ?   ?   195.587   3.1802      ?      ? 
1 1 1    3   27   15 o   63.793   3.2400   42.961   2.8518   38.304   7.4336   43.765   3.0880   61.494   6.0442   66.091   2.3362 -4.596863 6.479946 
1 1 1    3   27   16 o  130.005   2.8410   0.0000   0.0000  ?   ?   169.546   7.3868  ?   ?   130.005   2.8410      ?      ? 
1 1 1    3   27   17 o   97.790   2.7217   95.026   5.0886  100.446   8.6692   92.177   6.2854   99.802   4.3432   95.778   3.2812 4.023857 5.443333 
1 1 1    3   27   18 o   95.303   2.4619   96.433   3.5927   83.486   8.1777   99.530   3.9993   90.936   4.4964   99.670   2.0063 -8.733971 4.923739 
1 1 1    3   27   19 o   34.792   5.1054   12.902   2.4476   12.216   6.7080   13.008   2.6289   33.647   9.5332   35.937   3.6576 -2.290298 10.21077 
1 1 1    3   27   20 o   91.041   3.4493   94.123   3.6502   72.451   11.088   96.757   3.8657   83.849   6.6120   98.233   1.9676 -14.38352 6.898602 
1 1 1    3   27   21 o   83.488   2.6032   75.417   3.1782   63.086   7.5823   78.045   3.5006   78.761   4.8135   88.216   1.9841 -9.455429 5.206365 
1 1 1    3   27   22 o   60.142   2.9969   36.940   2.4327   36.505   6.6659   37.007   2.6129   59.579   5.5942   60.706   2.1521 -1.126808 5.993890 
1 1 1    3   27   23 o   61.584   3.7904   40.495   2.7487   37.313   8.5944   40.857   2.9010   59.426   7.2311   63.741   2.2756 -4.315132 7.580746 
1 1 1    3   27   24 f   36.384   3.8530   10.242   2.2912   21.129   5.6127   8.0646   2.5098   44.759   6.2699   28.010   4.4802 16.74913 7.706095 
1 1 1    3   27   25 o   28.715   4.8614   9.8925   2.2563   7.0121   5.6302   10.444   2.4627   25.500   8.9254   31.931   3.8562 -6.431322 9.722829 
1 1 1    3   27   26 o   18.883   4.6157   3.7581   2.0845   1.5048   4.1818   4.5031   2.4045   17.492   7.2648   20.273   5.6959 -2.780769 9.231488 
1 1 1    3   27   27 o   47.774   2.5355   22.830   2.2343   25.295   4.1184   21.801   2.6597   49.300   4.1768   46.247   2.8755 3.053047 5.070936 
1 1 1    3   27   28 o   19.626   4.4891   2.3585   2.0211   8.4497   3.9712   0.2292   2.3480   26.820   7.2360   12.432   5.3150 14.38790 8.978277 
1 1 1    3   27   29 o   29.872   3.9210   9.5710   2.0739   10.789   3.9275   9.0999   2.4422   30.360   6.6504   29.384   4.1556 0.9760380 7.841977 
1 1 1    3   27   30 o   21.550   5.4500   5.3425   2.3988   1.3940   8.1340   5.7186   2.5105   20.760   9.3398   22.341   5.6195 -1.580360 10.90000 
1 1 1    3   27   31 o   46.088   4.1009   23.738   3.6831   25.354   5.9678   22.744   4.6809   46.779   6.3787   45.397   5.1556 1.382145 8.201701 
1 1 1    3   28    0 o  190.318   3.8050  357.128   11.778  377.091   25.994  351.971   13.212  193.277   6.7425  187.360   3.5286 0.000000 0.000000 
1 1 1    3   28    1 o  141.166   2.2422  200.199   6.3136  183.900   8.9497  216.345   8.9080  135.420   3.3044  146.913   3.0317 -11.49352 4.484500 
1 1 1    3   28    2 o   49.466   2.0654   23.912   2.0146   20.976   2.5972   28.347   3.1921   45.752   2.8383   53.180   3.0012 -7.427605 4.130776 
1 1 1    3   28    3 o  156.158   3.1406  247.106   7.7721  241.844   17.483  248.402   8.6766  154.865   5.6446  157.451   2.7554 -2.585541 6.281164 
1 1 1    3   28    4 o  116.507   2.2806  140.689   4.8572  124.508   8.6146  148.231   5.8812  111.359   3.8679  121.654   2.4172 -10.29539 4.561107 
1 1 1    3   28    5 o  156.944   2.4994  247.962   7.2010  245.152   13.069  249.186   8.6292  156.195   4.1834  157.693   2.7361 -1.497955 4.998711 
1 1 1    3   28    6 o  157.033   2.5032  246.472   7.1595  249.861   13.254  245.076   8.5073  157.678   4.2030  156.386   2.7200 1.292114 5.006331 
1 1 1    3   28    7 o   31.226   5.3168   11.735   2.7140   6.0207   6.8462   12.800   2.9562   26.761   9.7940   35.692   4.1414 -8.930523 10.63361 
1 1 1    3   28    8 o  119.642   2.4562  144.173   5.3824  142.262   9.8026  144.999   6.4401  118.990   4.1191  120.294   2.6768 -1.304306 4.912459 
1 1 1    3   28    9 o   95.870   2.7436   93.343   4.9021   89.418   8.5837   95.243   5.9717   94.280   4.5522   97.461   3.0636 -3.180695 5.487125 
1 1 1    3   28   10 o  102.489   2.5059  107.908   4.3367  100.825   8.8390  110.154   4.9769  100.114   4.4144  104.864   2.3730 -4.749695 5.011835 
1 1 1    3   28   11 o  102.182   2.7468  104.254   5.3022  107.015   9.2035  102.882   6.4869  103.107   4.4631  101.258   3.2031 1.848648 5.493563 
1 1 1    3   28   12 o   93.451   3.6992  104.506   5.4872   60.039   10.442  121.467   6.4493   76.857   6.7934  110.045   2.9303 -33.18714 7.398418 
1 1 1    3   28   13 o   85.657   3.6619   71.834   4.3802   77.247   11.798   70.968   4.7173   87.188   6.7659   84.126   2.8037 3.061790 7.323822 
1 1 1    3   28   14 o   90.271   2.3474   0.0000   0.0000  ?   ?    81.660   4.2380  ?   ?    90.271   2.3474      ?      ? 
1 1 1    3   28   15 o   74.747   2.9046   56.504   3.2976   55.940   7.8540   56.625   3.6334   74.340   5.2825   75.154   2.4173 -0.8136292 5.809294 
1 1 1    3   28   16 o   64.570   3.2165   43.435   2.6925   40.321   7.6246   43.879   2.8779   62.970   6.0542   66.169   2.1746 -3.199802 6.432914 
1 1 1    3   28   17 o   52.727   3.8780   29.401   2.9340   26.536   7.3011   29.953   3.2041   50.845   7.1797   54.609   2.9337 -3.763531 7.755965 
1 1 1    3   28   18 o   57.132   3.7801   38.746   2.5533   26.596   7.3635   40.407   2.7222   50.784   7.2499   63.480   2.1441 -12.69582 7.560277 
1 1 1    3   28   19 o   81.540   2.6139   71.524   3.4362   59.715   7.2272   74.974   3.9060   76.655   4.7141   86.426   2.2597 -9.771339 5.227761 
1 1 1    3   28   20 o   85.548   1.9191   0.0000   0.0000  ?   ?    73.389   3.2834  ?   ?    85.548   1.9191      ?      ? 
1 1 1    3   28   21 o   86.957   2.4580   77.665   3.3914   74.573   7.5667   78.442   3.7937   85.545   4.4227   88.369   2.1465 -2.824814 4.916067 
1 1 1    3   28   22 o   76.482   2.5522   62.568   2.7922   54.744   6.9180   64.091   3.0518   73.072   4.7337   79.893   1.9099 -6.820724 5.104481 
1 1 1    3   28   23 o   60.671   3.7790   38.711   2.7407   37.792   8.5240   38.817   2.8944   59.284   7.1891   62.058   2.3320 -2.773884 7.557912 
1 1 1    3   28   24 o   78.077   2.4078   63.370   2.7522   60.274   6.7687   63.984   3.0125   76.401   4.4297   79.754   1.8886 -3.352951 4.815516 
1 1 1    3   28   25 o   57.073   3.0297   32.615   2.7814   35.695   6.2643   31.859   3.1041   58.120   5.3891   56.025   2.7703 2.094063 6.059479 
1 1 1    3   28   26 o   42.171   2.9075   19.322   2.1626   16.584   4.0008   20.451   2.5704   39.550   5.0579   44.791   2.8693 -5.241089 5.815091 
1 1 1    3   28   27 o   44.437   2.8431   20.232   2.4096   21.709   4.1302   19.470   2.9669   45.398   4.5488   43.477   3.4120 1.921539 5.686286 
1 1 1    3   28   28 o   17.272   4.6273   2.7566   2.0231   3.0625   3.8924   2.6434   2.3681   18.371   7.2311   16.173   5.7757 2.197893 9.254576 
1 1 1    3   28   29 o   16.219   4.9658   1.0396   2.7936  -1.4466   5.6181   1.8563   3.2199   16.482   7.5382   15.955   6.4664 0.5269318 9.931694 
1 1 1    3   28   30 o   28.492   6.6289   11.173   3.9896   11.191   9.3170   11.169   4.4148   27.097   10.992   29.888   7.4123 -2.791359 13.25789 
1 1 1    3   29    0 o   49.272   7.2815   34.269   3.3417   20.533   10.199   35.921   3.5370   38.869   14.255   59.675   2.9793 0.000000 0.000000 
1 1 1    3   29    1 o  172.779   2.2519  295.205   7.5948  281.290   9.6354  318.033   12.341  167.523   2.8758  178.035   3.4660 -10.51213 4.503746 
1 1 1    3   29    2 o  111.697   1.8451  122.301   4.0630   97.467   5.3565  155.948   6.2348   98.623   2.7156  124.770   2.4985 -26.14639 3.690156 
1 1 1    3   29    3 o  102.667   2.9892  112.162   4.6852   96.367   10.685  115.921   5.2130   97.756   5.4653  107.578   2.4229 -9.821655 5.978321 
1 1 1    3   29    4 o   40.504   5.1685   20.312   2.9257   12.303   6.9907   22.012   3.2214   34.170   9.7482   46.838   3.4388 -12.66822 10.33696 
1 1 1    3   29    5 o   80.831   3.6484   66.828   4.6842   64.202   10.449   67.489   5.2403   79.632   6.5607   82.031   3.1941 -2.398354 7.296889 
1 1 1    3   29    6 o  182.469   3.5707  337.167   10.130  332.776   23.398  338.179   11.237  181.298   6.4529  183.640   3.0596 -2.341675 7.141475 
1 1 1    3   29    7 o  108.845   2.4803  121.434   4.5944  114.140   9.2736  123.806   5.2891  106.521   4.3530  111.170   2.3788 -4.649071 4.960562 
1 1 1    3   29    8 o   47.854   4.4831   24.965   3.0125   21.439   7.2467   25.702   3.3123   45.102   8.3477   50.606   3.2726 -5.504692 8.966233 
1 1 1    3   29    9 o   70.035   3.1829   51.288   3.7245   45.936   7.6120   52.972   4.2706   67.399   5.6470   72.671   2.9383 -5.272980 6.365707 
1 1 1    3   29   10 o   84.841   2.7636   73.241   3.7401   70.919   8.3174   73.830   4.1874   83.848   4.9598   85.834   2.4392 -1.985596 5.527158 
1 1 1    3   29   11 o   87.694   3.0103   87.262   4.0827   61.928   8.6542   94.515   4.6304   78.267   5.5287   97.120   2.3838 -18.85290 6.020694 
1 1 1    3   29   12 o   49.500   4.5622   30.547   3.4890   15.383   6.2489   37.415   4.2056   37.974   8.4487   61.026   3.4458 -23.05153 9.124379 
1 1 1    3   29   13 o   77.171   4.0741   66.548   3.7400   52.973   11.184   68.257   3.9684   71.830   7.7852   82.513   2.4047 -10.68320 8.148152 
1 1 1    3   29   14 o   49.303   3.8028   20.590   2.2113   30.106   7.7530   19.748   2.3071   54.237   7.1473   44.370   2.5999 9.867611 7.605526 
1 1 1    3   29   15 o   59.941   3.3985   35.643   2.4839   37.245   7.7681   35.461   2.6215   60.406   6.4299   59.477   2.2038 0.9296799 6.797090 
1 1 1    3   29   16 o   64.790   3.2836   44.252   2.8466   40.098   7.7148   44.907   3.0627   62.664   6.1557   66.915   2.2885 -4.250988 6.567298 
1 1 1    3   29   17 o   89.234   3.2121   0.0000   0.0000  ?   ?    80.208   5.7325  ?   ?    89.234   3.2121      ?      ? 
1 1 1    3   29   18 o  115.111   3.1033   0.0000   0.0000  ?   ?   133.436   7.1444  ?   ?   115.111   3.1033      ?      ? 
1 1 1    3   29   19 o  113.260   3.3875  143.202   6.0171  110.435   12.789  152.517   6.8189  103.423   6.1830  123.097   2.7697 -19.67458 6.775002 
1 1 1    3   29   20 o   47.061   3.8112   21.126   2.7808   25.615   6.7376   20.204   3.0529   49.441   6.8138   44.681   3.4164 4.760452 7.622313 
1 1 1    3   29   21 o   36.970   4.6134   12.937   2.2224   17.095   6.5127   12.389   2.3643   38.984   8.5847   34.955   3.3819 4.028950 9.226769 
1 1 1    3   29   22 o   23.951   5.2738   4.8005   2.0566   9.0176   5.7738   4.1877   2.2010   28.199   9.0491   19.702   5.4190 8.496710 10.54761 
1 1 1    3   29   23 o   55.545   4.3046   32.745   2.6458   32.804   8.9461   32.739   2.7697   54.164   8.2583   56.927   2.4327 -2.762730 8.609177 
1 1 1    3   29   24 o   24.827   4.8953   6.7659   1.9165   5.7280   5.8159   6.8924   2.0299   23.790   8.9699   25.863   3.9242 -2.073227 9.790680 
1 1 1    3   29   25 o   20.054   4.8190   3.9340   2.0488   5.3667   4.2147   3.4907   2.3445   22.100   7.7236   18.009   5.7650 4.090950 9.637933 
1 1 1    3   29   26 o   25.819   4.4421   7.7232   2.1546   7.0728   3.9140   8.0060   2.5809   24.552   7.3788   27.087   4.9479 -2.535032 8.884207 
1 1 1    3   29   27 o   23.961   4.9544   6.8806   2.5071   6.3661   4.0000   7.2136   3.2176   23.084   7.5400   24.837   6.4290 -1.752787 9.908776 
1 1 1    3   29   28 o   17.160   4.7767   2.5260   2.4718   0.8625   3.9041   3.6389   3.1933   15.831   6.8135   18.488   6.6965 -2.657423 9.553395 
1 1 1    3   29   29 o   38.556   4.8376   17.733   3.0624   17.447   6.2116   17.825   3.5199   36.328   8.6596   40.783   4.3153 -4.454895 9.675284 
1 1 1    3   30    0 o  123.947   3.3304  151.177   6.2726  160.569   15.110  149.222   6.8947  125.915   6.0298  121.978   2.8296 0.000000 0.000000 
1 1 1    3   30    1 o   99.329   1.7386   98.777   3.4521   96.409   4.7882  101.340   4.9815   98.092   2.4407  100.566   2.4767 -2.474503 3.477193 
1 1 1    3   30    2 o  108.706   2.7057  124.118   4.9055  108.964   10.001  128.919   5.6292  103.986   4.8089  113.426   2.4814 -9.440010 5.411390 
1 1 1    3   30    3 o  159.822   3.4310  269.027   8.5791  238.903   19.114  276.627   9.6006  153.557   6.2236  166.085   2.8902 -12.52794 6.861948 
1 1 1    3   30    4 o   86.415   2.6591   79.399   3.8391   67.059   7.7224   83.450   4.4246   81.572   4.7335   91.258   2.4242 -9.685471 5.318150 
1 1 1    3   30    5 o   64.782   3.5407   43.569   4.2204   39.082   7.4212   45.715   5.1309   62.123   5.9729   67.440   3.8040 -5.316322 7.081429 
1 1 1    3   30    6 o   98.605   2.5271   98.349   4.2213   96.392   8.6702   98.957   4.8327   97.838   4.4309   99.373   2.4316 -1.534431 5.054270 
1 1 1    3   30    7 o  146.291   2.9978   0.0000   0.0000  ?   ?   214.690   8.7711  ?   ?   146.291   2.9978      ?      ? 
1 1 1    3   30    8 o  129.467   2.5848  168.515   6.2551  168.174   11.009  168.677   7.6012  129.260   4.2585  129.675   2.9308 -0.4154053 5.169596 
1 1 1    3   30    9 o   59.866   3.6660   38.081   3.1831   33.503   7.7770   39.002   3.4887   57.375   6.7774   62.357   2.7973 -4.982620 7.331954 
1 1 1    3   30   10 o  106.755   2.6971  120.346   4.7107  104.766   9.8379  124.981   5.3658  101.852   4.8295  111.658   2.4028 -9.806213 5.394213 
1 1 1    3   30   11 o   45.551   6.5213   28.342   3.2119   13.653   11.312   29.631   3.3498   36.785   12.673   54.317   3.0835 -17.53241 13.04251 
1 1 1    3   30   12 o   64.863   3.2634   0.0000   0.0000  ?   ?    42.280   4.2335  ?   ?    64.863   3.2634      ?      ? 
1 1 1    3   30   13 f   90.123   3.8208   81.396   4.0287   83.706   13.128   81.156   4.2330   90.285   7.2704   89.960   2.3527 0.3254623 7.641553 
1 1 1    3   30   14 o   77.483   3.1981   66.233   3.7814   52.209   8.4038   69.794   4.2343   71.572   5.8709   83.393   2.5388 -11.82090 6.396284 
1 1 1    3   30   15 o   60.536   3.2990   33.165   2.9646   43.558   7.7470   31.381   3.2089   65.211   5.9400   55.860   2.8723 9.350140 6.597984 
1 1 1    3   30   16 o   77.260   2.5769   0.0000   0.0000  ?   ?    59.981   3.9818  ?   ?    77.260   2.5769      ?      ? 
1 1 1    3   30   17 o   93.183   2.8211   83.147   4.8327  100.149   9.1273   76.524   5.6968   99.253   4.5980   87.112   3.2698 12.14064 5.642105 
1 1 1    3   30   18 o   18.114   5.3243   1.7706   2.3151  -0.0326   6.7530   2.0108   2.4644   20.497   8.8930   15.731   5.8574 4.766548 10.64866 
1 1 1    3   30   19 o   49.454   4.1442   28.861   2.2961   21.707   6.8445   29.768   2.4374   44.498   7.9801   54.410   2.2398 -9.911770 8.288499 
1 1 1    3   30   20 o   66.666   2.9972   49.328   2.7465   40.282   6.9787   50.986   2.9875   62.142   5.6151   71.190   2.0983 -9.048000 5.994348 
1 1 1    3   30   21 f   41.931   4.6910   22.926   2.2017   14.366   6.4016   24.074   2.3447   35.020   9.0698   48.841   2.4003 -13.82073 9.382028 
1 1 1    3   30   22 o   34.496   4.7428   13.589   2.1191   12.344   5.9909   13.767   2.2656   32.212   8.9716   36.780   3.0799 -4.568295 9.485536 
1 1 1    3   30   23 o   20.513   5.8095   2.9867   2.0597   4.1175   8.5176   2.9165   2.1227   24.269   10.239   16.756   5.4927 7.512928 11.61904 
1 1 1    3   30   24 o   41.328   4.3228   17.875   3.4310   21.432   5.9012   16.058   4.2169   43.952   6.7132   38.703   5.4478 5.249657 8.645550 
1 1 1    3   30   25 o   25.148   5.0425   6.8693   2.6850   10.600   4.3298   4.5381   3.4225   29.965   7.2851   20.330   6.9739 9.635286 10.08503 
1 1 1    3   30   26 o   20.064   4.9397   4.5439   2.4292   3.7802   3.9071   5.0252   3.1015   19.279   7.3276   20.849   6.6265 -1.569273 9.879432 
1 1 1    3   30   27 o   49.387   2.9908   25.814   2.9443   26.589   4.3680   25.169   3.9860   49.968   4.3708   48.805   4.0836 1.162838 5.981611 
1 1 1    3   30   28 o   24.576   6.7958   6.8062   3.9720   11.568   9.5152   5.8014   4.3711   27.337   11.102   21.814   7.8412 5.523020 13.59150 
1 1 1    3   31    0 o  162.250   3.7333  257.492   10.464  281.299   21.345  249.962   12.005  166.740   6.4215  157.759   3.8099 0.000000 0.000000 
1 1 1    3   31    1 o  124.940   1.8150  156.385   4.5339  153.167   6.3145  159.811   6.5141  123.616   2.5541  126.265   2.5795 -2.649811 3.630057 
1 1 1    3   31    2 o  129.718   2.6224   0.0000   0.0000  ?   ?   168.686   6.8033  ?   ?   129.718   2.6224      ?      ? 
1 1 1    3   31    3 o   79.423   4.2301   64.503   4.0099   63.160   12.629   64.653   4.2287   78.541   8.0400   80.305   2.6329 -1.763565 8.460099 
1 1 1    3   31    4 o  117.050   3.3792  135.890   5.4936  141.449   14.778  134.998   5.9177  118.055   6.2589  116.045   2.5497 2.010185 6.758333 
1 1 1    3   31    5 o   65.791   4.0040   0.0000   0.0000  ?   ?    43.561   5.2686  ?   ?    65.791   4.0040      ?      ? 
1 1 1    3   31    6 o  102.700   2.5442  110.458   4.5150   97.167   8.7472  115.285   5.2715   98.165   4.4554  107.235   2.4579 -9.070335 5.088380 
1 1 1    3   31    7 o  103.183   2.6213  110.605   4.8482   99.073   8.9151  115.447   5.7771   99.093   4.4984  107.274   2.6927 -8.181557 5.242699 
1 1 1    3   31    8 o   42.431   5.1649   19.369   3.3146   17.794   7.5375   19.747   3.6906   40.599   9.4512   44.263   4.1690 -3.664177 10.32985 
1 1 1    3   31    9 o   72.938   3.1935   59.708   3.5165   44.623   7.8044   63.550   3.9390   66.270   5.8884   79.606   2.4741 -13.33593 6.387003 
1 1 1    3   31   10 o   88.992   2.9384   87.410   4.0532   67.985   8.8017   92.637   4.5662   81.871   5.3754   96.114   2.3754 -14.24367 5.876848 
1 1 1    3   31   11 o   27.391   5.1593   8.9853   2.7951   2.6636   6.3666   10.495   3.1110   22.586   9.1177   32.197   4.8312 -9.610910 10.31857 
1 1 1    3   31   12 o   58.786   5.6700   42.273   3.3291   29.613   11.069   43.532   3.4908   51.729   11.026   65.843   2.6508 -14.11373 11.34009 
1 1 1    3   31   13 o   54.247   5.4948   29.807   3.0786   32.670   11.082   29.568   3.2048   54.286   10.585   54.208   2.9560 0.7771301E-01 10.98962 
1 1 1    3   31   14 o   68.150   3.4628   52.073   3.3052   40.557   8.1231   54.358   3.6183   62.734   6.4742   73.566   2.4592 -10.83200 6.925542 
1 1 1    3   31   15 o   31.421   5.5609   10.729   2.6715   9.2857   7.3631   10.948   2.8668   29.995   10.230   32.846   4.3641 -2.850462 11.12189 
1 1 1    3   31   16 o   39.772   4.9155   16.018   2.1414   17.844   7.4004   15.852   2.2371   39.878   9.4178   39.665   2.8199 0.2129669 9.830909 
1 1 1    3   31   17 o   66.446   4.5310   46.351   4.0393   45.613   11.037   46.465   4.3404   65.095   8.4777   67.797   3.2011 -2.701828 9.061929 
1 1 1    3   31   18 o   30.350   6.0475   10.449   2.7884   6.8870   9.4640   10.787   2.9179   28.262   11.228   32.437   4.4978 -4.174601 12.09500 
1 1 1    3   31   19 o   52.836   5.3618   34.588   2.6543   25.917   9.4960   35.323   2.7645   46.485   10.466   59.188   2.3354 -12.70248 10.72367 
1 1 1    3   31   20 o   34.563   5.0190   15.752   2.2054   9.4873   6.4975   16.567   2.3446   28.707   9.6098   40.418   2.9005 -11.71087 10.03799 
1 1 1    3   31   21 o   33.793   4.8507   10.739   2.4218   16.013   6.3228   9.8321   2.6218   36.768   8.7191   30.818   4.2536 5.950094 9.701344 
1 1 1    3   31   22 o   27.235   5.1856   9.2138   2.7205   5.4723   6.1855   10.111   3.0292   23.490   9.1464   30.979   4.8892 -7.488379 10.37115 
1 1 1    3   31   23 o   18.879   5.4171   3.0833   2.4478  -4.9450   8.9205   3.7370   2.5455   19.182   9.0122   18.576   6.0132 0.6060658 10.83414 
1 1 1    3   31   24 o   15.762   5.0254  -0.8304   3.1984  -0.5712   5.4394  -0.9674   3.9543   17.078   7.6621   14.446   6.5047 2.632116 10.05083 
1 1 1    3   31   25 o   46.223   3.0040   22.863   2.6621   21.597   4.3563   23.618   3.3630   44.796   4.8624   47.651   3.5288 -2.854942 6.008006 
1 1 1    3   31   26 o   33.005   5.5632   13.431   3.6182   11.153   4.7981   16.434   5.5090   29.660   7.9319   36.349   7.8027 -6.688339 11.12644 
1 1 1    3   31   27 o   35.410   4.5528   16.171   2.8080   10.940   4.9026   18.725   3.4255   28.902   8.1375   41.918   4.0859 -13.01675 9.105687 
1 1 1    3   32    0 o   78.166   4.3494   64.002   4.4712   61.030   12.201   64.463   4.8055   76.294   8.1609   80.038   3.0113 0.000000 0.000000 
1 1 1    3   32    1 o   97.924   1.8483   96.033   3.6075   98.018   5.3500   94.378   4.8851   98.840   2.7064   97.009   2.5179 1.831215 3.696512 
1 1 1    3   32    2 o   77.262   2.3044   61.985   3.3505   53.636   5.5873   66.674   4.1867   72.993   3.8273   81.532   2.5676 -8.538353 4.608710 
1 1 1    3   32    3 o   53.109   3.5816   28.002   3.0885   29.465   6.8385   27.627   3.4617   53.787   6.3571   52.431   3.3012 1.355885 7.163105 
1 1 1    3   32    4 o   24.855   6.6333   5.0648   3.0265   0.6561   11.101   5.4188   3.1457   26.926   11.536   22.784   6.5519 4.142405 13.26655 
1 1 1    3   32    5 o   43.204   6.4772   16.969   3.1323   23.475   11.555   16.453   3.2542   46.000   12.313   40.408   4.0267 5.592804 12.95435 
1 1 1    3   32    6 o   87.930   2.6844   80.172   3.9748   73.561   8.0871   82.278   4.5642   85.295   4.7406   90.566   2.5198 -5.270180 5.368727 
1 1 1    3   32    7 o  126.220   3.3777   0.0000   0.0000  ?   ?   160.258   8.5267  ?   ?   126.220   3.3777      ?      ? 
1 1 1    3   32    8 o  119.914   2.5443  153.638   5.4571  123.997   9.7548  167.139   6.5836  110.773   4.4031  129.055   2.5507 -18.28191 5.088537 
1 1 1    3   32    9 o   73.479   3.2080   60.349   3.5758   45.936   7.9231   64.036   4.0071   67.085   5.9053   79.873   2.5084 -12.78857 6.415987 
1 1 1    3   32   10 o   42.541   6.0700   27.011   3.1828   8.9333   9.9117   29.089   3.3608   31.328   11.731   53.753   3.1262 -22.42490 12.13992 
1 1 1    3   32   11 o   63.281   3.6615   45.874   3.8762   30.945   7.2143   51.933   4.5960   54.766   6.5865   71.796   3.2008 -17.03003 7.323015 
1 1 1    3   32   12 o   67.187   4.1964   40.823   3.2344   53.542   11.376   39.704   3.3736   71.529   7.9520   62.845   2.6840 8.684048 8.392755 
1 1 1    3   32   13 o   77.132   4.0770   63.892   4.1522   57.289   11.338   64.915   4.4622   73.946   7.6662   80.319   2.7778 -6.372704 8.153947 
1 1 1    3   32   14 o   35.169   5.4226   15.073   2.6981   10.286   7.3271   15.823   2.9021   30.815   10.205   39.523   3.6714 -8.707491 10.84523 
1 1 1    3   32   15 o   46.020   4.8528   26.374   3.1730   16.756   6.9275   28.928   3.5695   38.571   9.1136   53.469   3.3379 -14.89736 9.705679 
1 1 1    3   32   16 o   20.463   5.3938   3.8390   2.5240   0.6893   6.5632   4.3857   2.7343   20.573   8.8438   20.353   6.1775 0.2201576 10.78767 
1 1 1    3   32   17 o   53.128   3.4676   22.734   3.0323   42.395   7.2864   18.616   3.3348   63.589   5.7293   42.667   3.9078 20.92104 6.935168 
1 1 1    3   32   18 o   28.714   5.3646   8.6307   2.3653   9.3569   6.7424   8.5288   2.5258   28.671   9.7892   28.757   4.3916 -0.8622360E-01 10.72915 
1 1 1    3   32   19 o   31.131   5.1139   12.891   2.4425   6.7719   6.6304   13.852   2.6273   25.483   9.5839   36.780   3.5716 -11.29727 10.22777 
1 1 1    3   32   20 o   49.439   4.4922   32.044   2.6902   19.477   6.7952   34.380   2.9296   40.616   8.6254   58.262   2.5141 -17.64615 8.984382 
1 1 1    3   32   21 o   40.861   4.4319   17.333   2.5237   20.148   6.5179   16.837   2.7372   41.239   8.1937   40.483   3.3807 0.7563286 8.863756 
1 1 1    3   32   22 o   36.653   5.0476   17.558   2.5377   12.162   6.5010   18.528   2.7564   30.832   9.5595   42.475   3.2447 -11.64302 10.09515 
1 1 1    3   32   23 o   24.037   5.5057   7.3630   2.5628  -0.5402   9.4768   7.9866   2.6619   21.213   9.7389   26.861   5.1385 -5.647434 11.01133 
1 1 1    3   32   24 o   38.631   4.3988   16.001   2.9039   19.062   5.8082   14.981   3.3531   39.753   7.5777   37.510   4.4696 2.242462 8.797651 
1 1 1    3   32   25 o   42.902   3.5320   19.066   2.8010   23.149   5.2148   17.410   3.3206   45.352   5.7493   40.452   4.1044 4.899773 7.063996 
1 1 1    3   32   26 o   25.621   6.0340   8.5596   3.5187   10.513   5.8364   7.4443   4.4103   27.296   9.1078   23.947   7.9173 3.348526 12.06793 
1 1 1    3   33    0 o   93.042   3.6680   92.187   5.2684   81.340   11.741   94.921   5.8952   88.921   6.6764   97.163   3.0402 0.000000 0.000000 
1 1 1    3   33    1 o   87.742   1.8581   77.450   3.2533   73.014   4.6613   81.663   4.5428   85.274   2.7331   90.211   2.5179 -4.936745 3.716137 
1 1 1    3   33    2 o   64.436   2.6031   43.658   3.0558   37.187   5.3847   46.732   3.7114   60.650   4.4391   68.221   2.7201 -7.570705 5.206247 
1 1 1    3   33    3 o   49.835   3.8810   26.082   3.0673   23.890   6.7532   26.651   3.4429   48.209   7.0041   51.461   3.3452 -3.251949 7.761949 
1 1 1    3   33    4 o   37.811   6.5175   14.839   2.5544   14.676   11.133   14.848   2.6245   37.222   12.579   38.400   3.4173 -1.177689 13.03499 
1 1 1    3   33    5 o   61.017   5.7557   45.439   3.4931   32.254   11.651   46.741   3.6615   53.825   11.194   68.209   2.6840 -14.38393 11.51147 
1 1 1    3   33    6 o   96.191   2.4588   0.0000   0.0000  ?   ?    92.918   4.7303  ?   ?    96.191   2.4588      ?      ? 
1 1 1    3   33    7 o  100.937   2.8866   0.0000   0.0000  ?   ?   102.502   5.8273  ?   ?   100.937   2.8866      ?      ? 
1 1 1    3   33    8 o   90.086   2.7380   88.370   4.0559   70.755   8.1997   94.075   4.6669   83.385   4.9168   96.788   2.4109 -13.40281 5.476045 
1 1 1    3   33    9 o   92.260   2.4091   0.0000   0.0000  ?   ?    85.484   4.4453  ?   ?    92.260   2.4091      ?      ? 
1 1 1    3   33   10 o   84.411   3.7652   87.212   4.1599   54.437   10.346   93.531   4.5433   72.323   7.1530   96.499   2.3540 -24.17609 7.530405 
1 1 1    3   33   11 o   63.202   3.5085   46.850   3.7684   27.202   6.4568   57.001   4.6408   51.232   6.3015   75.171   3.0868 -23.93905 7.016948 
1 1 1    3   33   12 o   66.776   4.5005   45.436   3.2913   47.589   11.478   45.243   3.4356   66.513   8.6286   67.039   2.5624 -0.5262070 9.001051 
1 1 1    3   33   13 o  109.176   3.5054  124.357   6.2602  118.876   13.346  125.904   7.0885  106.762   6.2502  111.590   3.1761 -4.827988 7.010874 
1 1 1    3   33   14 o   67.438   3.3013   50.749   3.2102   40.845   7.6620   52.858   3.5355   62.444   6.1350   72.432   2.4406 -9.987186 6.602652 
1 1 1    3   33   15 o   37.334   5.1375   16.497   2.6136   13.432   6.8744   17.015   2.8258   33.780   9.6764   40.887   3.4556 -7.107216 10.27492 
1 1 1    3   33   16 o   36.802   5.0904   18.522   2.6058   9.7145   6.5784   20.162   2.8380   29.067   9.6694   44.538   3.1860 -15.47017 10.18079 
1 1 1    3   33   17 o   29.322   6.5604   10.228   3.8451   7.5137   9.3745   10.778   4.2160   27.693   11.112   30.950   6.9776 -3.256649 13.12082 
1 1 1    3   33   18 o   38.441   4.9764   16.912   2.3055   15.745   6.9275   17.057   2.4449   35.940   9.4944   40.942   2.9858 -5.002636 9.952820 
1 1 1    3   33   19 o   39.006   4.6623   15.500   2.3790   19.074   6.7406   14.992   2.5427   39.777   8.7117   38.235   3.3250 1.542358 9.324643 
1 1 1    3   33   20 o   34.306   4.5664   13.728   2.3507   12.197   5.4280   14.081   2.6080   31.652   8.4238   36.959   3.5281 -5.307037 9.132803 
1 1 1    3   33   21 o   33.248   6.0935   12.761   2.8935   14.465   9.1507   12.571   3.0500   31.954   11.359   34.542   4.4150 -2.587858 12.18707 
1 1 1    3   33   22 o   22.999   6.3361   3.9854   2.5392   11.197   9.1379   3.3820   2.6433   28.263   11.094   17.736   6.1245 10.52705 12.67213 
1 1 1    3   33   23 o   21.978   6.1206   5.3574   3.7332  -0.1996   9.2019   6.4523   4.0844   20.845   9.5811   23.111   7.6192 -2.265583 12.24129 
1 1 1    3   33   24 o   28.920   4.6680   10.936   2.6762   6.7143   4.5606   13.153   3.3051   23.056   8.0366   34.783   4.7511 -11.72676 9.335928 
1 1 1    3   33   25 o   35.605   4.0890   13.198   2.6885   19.626   4.9635   10.530   3.1983   41.059   6.0444   30.150   5.5085 10.90814 8.177899 
1 1 1    3   34    0 o   77.275   3.0650   0.0000   0.0000  ?   ?    60.199   4.7208  ?   ?    77.275   3.0650 0.000000 0.000000 
1 1 1    3   34    1 o   66.520   1.8997   44.068   2.5156   39.447   3.3785   49.818   3.7684   62.641   2.6967   70.398   2.6765 -7.757198 3.799452 
1 1 1    3   34    2 o   96.173   2.4426   89.419   4.0674  101.149   8.3669   85.790   4.6543   99.936   4.1861   92.409   2.5183 7.526878 4.885252 
1 1 1    3   34    3 o   48.519   3.8765   25.381   3.0230   21.785   6.4133   26.408   3.4277   45.859   6.9924   51.179   3.3488 -5.319988 7.752944 
1 1 1    3   34    4 o   33.620   5.9011   12.253   3.7663   12.293   6.6611   12.234   4.5662   33.452   9.5068   33.788   6.9937 -0.3359833 11.80217 
1 1 1    3   34    5 o   62.195   4.9239   40.381   3.4500   39.736   11.498   40.445   3.6166   60.990   9.4257   63.399   2.8523 -2.408569 9.847792 
1 1 1    3   34    6 o   63.869   4.7946   40.714   3.2642   44.264   11.849   40.423   3.3956   64.344   9.2077   63.394   2.6782 0.9505882 9.589248 
1 1 1    3   34    7 f  123.006   2.4956   0.0000   0.0000  ?   ?   152.144   6.1394  ?   ?   123.006   2.4956      ?      ? 
1 1 1    3   34    8 o   58.104   3.3621   37.021   3.0398   30.421   6.6457   38.768   3.4184   54.173   6.1338   62.035   2.7552 -7.862373 6.724202 
1 1 1    3   34    9 o   27.229   6.0161   7.8643   2.7763   5.3657   8.6583   8.1506   2.9311   26.782   10.707   27.677   5.4903 -0.8954277 12.03226 
1 1 1    3   34   10 o   32.041   4.9568   15.163   2.7012   2.5876   6.7267   17.581   2.9495   22.438   9.2596   41.645   3.5412 -19.20687 9.913643 
1 1 1    3   34   11 o   47.660   3.4023   24.248   2.6512   21.731   5.5554   24.991   3.0169   45.606   6.0906   49.715   3.0342 -4.109299 6.804582 
1 1 1    3   34   12 o   42.133   6.0397   18.368   2.7602   21.767   10.059   18.091   2.8703   42.071   11.591   42.195   3.4013 -0.1242561 12.07935 
1 1 1    3   34   13 o   46.985   5.7944   25.611   2.7856   23.385   9.8285   25.806   2.9047   43.494   11.226   50.476   2.8773 -6.982113 11.58881 
1 1 1    3   34   14 o   61.147   3.6104   45.456   3.4573   27.712   6.7593   51.743   4.0234   50.825   6.6495   71.468   2.8148 -20.64292 7.220740 
1 1 1    3   34   15 o   39.113   4.7941   18.366   2.5660   14.538   6.3471   19.114   2.8055   34.928   9.0243   43.299   3.2396 -8.371300 9.588141 
1 1 1    3   34   16 o   22.145   5.0874   5.8540   2.4625  -0.7451   6.7866   6.8546   2.6426   19.266   8.6032   25.025   5.4323 -5.759014 10.17477 
1 1 1    3   34   17 o   22.574   4.5413   6.3704   2.5908  -1.3028   4.9819   9.2149   3.0333   16.137   7.2818   29.012   5.4286 -12.87523 9.082690 
1 1 1    3   34   18 f   32.868   6.0376   14.460   3.0696   8.7478   9.8925   15.069   3.2290   27.749   11.302   37.987   4.2501 -10.23781 12.07516 
1 1 1    3   34   19 o   25.858   5.8655   7.9572   2.5597   3.9538   9.7646   8.2526   2.6524   24.243   10.606   27.473   5.0134 -3.229855 11.73102 
1 1 1    3   34   20 o   19.252   5.7802   2.5283   2.4243   2.6774   8.8438   2.5162   2.5209   22.376   9.9181   16.128   5.9392 6.248121 11.56035 
1 1 1    3   34   21 o   42.496   6.0014   21.915   3.0591   23.059   9.5663   21.785   3.2286   39.231   11.473   45.761   3.5277 -6.530060 12.00285 
1 1 1    3   34   22 o   42.475   5.7973   17.799   2.7289   29.863   9.8541   16.796   2.8400   44.880   11.040   40.070   3.5438 4.809456 11.59460 
1 1 1    3   34   23 o   21.547   6.2975   4.9196   4.5420   6.8358   5.5544   1.0519   7.8910   23.191   8.7594   19.904   9.0504 3.287397 12.59509 
1 1 1    3   35    0 o   69.963   2.9036   0.0000   0.0000  ?   ?    49.404   4.0477  ?   ?    69.963   2.9036 0.000000 0.000000 
1 1 1    3   35    1 o   72.659   1.7474   53.069   2.5334   52.456   3.4585   53.778   3.7214   72.220   2.3944   73.097   2.5455 -0.8769379 3.494706 
1 1 1    3   35    2 o   24.411   4.5269   6.7130   2.3242   3.9814   3.6637   8.5526   3.0067   20.450   7.1958   28.373   5.4946 -7.922935 9.053766 
1 1 1    3   35    3 o   63.249   2.9652   42.586   3.1238   37.281   6.3543   44.276   3.5872   60.205   5.2772   66.292   2.7056 -6.086807 5.930315 
1 1 1    3   35    4 o   66.290   3.0719   45.364   3.9167   42.658   6.3807   47.000   4.9615   64.493   4.9467   68.086   3.6436 -3.592590 6.143765 
1 1 1    3   35    5 o   54.702   3.2620   32.436   2.9094   27.360   6.0227   33.981   3.3228   51.367   5.8624   58.038   2.8626 -6.671089 6.524014 
1 1 1    3   35    6 o   39.117   6.7789   15.833   3.5089   18.557   11.363   15.546   3.6893   39.293   12.703   38.942   4.7369 0.3505859 13.55785 
1 1 1    3   35    7 o   30.982   6.6976   8.7263   2.6806   12.438   10.992   8.4917   2.7641   33.652   12.401   28.312   5.0644 5.340269 13.39530 
1 1 1    3   35    8 o   19.169   5.0985   3.1981   2.4175   1.8972   5.0892   3.5773   2.7473   19.545   8.0579   18.793   6.2488 0.7525139 10.19692 
1 1 1    3   35    9 o   15.239   4.8205  -0.2318   2.5205  -4.8458   6.1862   0.6867   2.7600   16.294   7.6271   14.184   5.8971 2.109423 9.640971 
1 1 1    3   35   10 o   42.953   3.5327   18.648   2.4112   20.043   5.4902   18.314   2.6838   43.440   6.3193   42.467   3.1599 0.9733543 7.065310 
1 1 1    3   35   11 o   48.143   5.7059   23.356   2.8099   29.223   10.468   22.900   2.9170   48.794   10.991   47.491   3.0711 1.303223 11.41176 
1 1 1    3   35   12 o   40.633   5.8509   16.365   2.6483   22.113   9.5216   15.883   2.7571   41.836   11.167   39.430   3.4962 2.405643 11.70176 
1 1 1    3   35   13 o   27.839   5.9754   8.4753   2.5027   6.4905   9.5983   8.6201   2.5924   26.877   11.071   28.801   4.5006 -1.923298 11.95083 
1 1 1    3   35   14 o   69.324   3.7886   42.857   2.9494   61.689   10.743   41.322   3.0673   74.737   7.1871   63.911   2.3996 10.82597 7.577148 
1 1 1    3   35   15 o   23.795   6.5127   3.7621   2.5098   11.261   9.7646   3.2316   2.5970   29.894   11.522   17.696   6.0744 12.19806 13.02544 
1 1 1    3   35   16 o   81.402   2.6957   0.0000   0.0000  ?   ?    67.446   4.3888  ?   ?    81.402   2.6957      ?      ? 
1 1 1    3   35   17 o   37.865   6.0794   12.103   2.4888   25.694   10.084   11.221   2.5682   42.884   11.513   32.846   3.9095 10.03831 12.15880 
1 1 1    3   35   18 o   21.815   6.1995   4.4065   2.9918   3.8745   9.6431   4.4631   3.1472   23.668   10.441   19.961   6.6881 3.706846 12.39905 
1 1 1    3   35   19 o   24.571   6.0520   6.1900   2.4366   8.6903   9.0100   5.9928   2.5309   26.204   10.749   22.939   5.5654 3.265175 12.10398 
1 1 1    3   35   20 o   25.070   6.4416   6.3344   2.8006   10.941   9.8029   5.9250   2.9224   27.657   11.256   22.482   6.2674 5.174789 12.88311 
1 1 1    3   35   21 o   30.634   6.0765   12.720   3.2077   10.909   9.6878   12.943   3.3994   26.874   11.103   34.394   4.9419 -7.519918 12.15299 
1 1 1    3   35   22 o   19.778   5.6214   3.8720   3.9776 -12.5846   9.7582   7.1512   4.3560   16.208   8.0306   23.347   7.8684 -7.138193 11.24282 
1 1 1    3   36    0 o   54.335   6.7867   39.971   3.3755   26.237   10.276   41.632   3.5738   44.500   13.282   64.171   2.7961 0.000000 0.000000 
1 1 1    3   36    1 o   44.922   2.1877   20.069   1.9447   17.909   2.5354   23.155   3.0311   42.055   3.0144   47.789   3.1713 -5.733383 4.375322 
1 1 1    3   36    2 o   53.257   3.1518   31.507   2.7505   24.881   5.5369   33.678   3.1692   48.788   5.6745   57.727   2.7450 -8.939590 6.303601 
1 1 1    3   36    3 o   37.761   4.4997   17.613   2.5825   11.513   5.3731   19.445   2.9450   31.781   8.3460   43.740   3.3665 -11.95901 8.999413 
1 1 1    3   36    4 o   37.838   4.8179   15.884   3.3764   14.301   5.6031   16.786   4.2308   35.527   8.0678   40.148   5.2689 -4.621147 9.635897 
1 1 1    3   36    5 o   39.713   4.3324   18.699   2.4507   14.149   5.5939   19.779   2.7262   35.275   8.0961   44.151   3.0874 -8.876129 8.664764 
1 1 1    3   36    6 o   57.833   4.7022   32.364   3.1466   40.318   10.685   31.609   3.2926   59.827   8.9303   55.839   2.9484 3.988354 9.404374 
1 1 1    3   36    7 o   20.021   6.2551   0.7363   2.6006   4.6016   9.9948   0.4556   2.6933   26.346   11.102   13.696   5.7667 12.65037 12.51023 
1 1 1    3   36    8 o   36.873   5.7893   17.039   2.6865   12.649   8.6135   17.513   2.8275   32.306   11.065   41.440   3.4116 -9.134476 11.57854 
1 1 1    3   36    9 o   65.484   2.5523   48.872   2.9125   32.156   5.0329   57.289   3.5712   55.668   4.5204   75.300   2.3713 -19.63203 5.104607 
1 1 1    3   36   10 o   23.562   4.8909   6.2701   2.5185   4.6129   3.7166   7.6771   3.4246   20.979   7.2604   26.146   6.5552 -5.167868 9.781831 
1 1 1    3   36   11 o   36.318   6.1935   14.010   2.5626   17.214   9.8733   13.778   2.6535   35.994   11.846   36.642   3.6209 -0.6475372 12.38705 
1 1 1    3   36   12 o   50.342   5.1070   24.839   2.7972   33.393   9.7966   24.080   2.9187   52.100   9.7624   48.584   3.0037 3.515953 10.21407 
1 1 1    3   36   13 o   16.652   5.5205  -0.3119   2.6793  -5.5876   9.9181   0.1034   2.7828   20.022   9.4348   13.283   5.7349 6.739437 11.04105 
1 1 1    3   36   14 o   34.032   6.3148   10.789   2.4038   19.216   10.135   10.287   2.4744   36.592   12.002   31.471   3.9312 5.120956 12.62970 
1 1 1    3   36   15 o   37.081   6.0873   17.181   2.5084   15.871   9.7966   17.273   2.5949   33.150   11.756   41.013   3.1635 -7.863117 12.17461 
1 1 1    3   36   16 o   16.267   5.1687   1.1537   1.9152  -2.3315   8.3130   1.3490   1.9682   19.287   8.9580   13.247   5.1591 6.039800 10.33737 
1 1 1    3   36   17 o   20.850   6.0813   3.8123   2.9583   3.1372   9.5216   3.8844   3.1123   22.840   10.195   18.859   6.6327 3.980461 12.16268 
1 1 1    3   36   18 o   28.793   6.3830   10.408   3.3036   10.634   9.8029   10.379   3.5088   27.542   11.240   30.043   6.0521 -2.500566 12.76601 
1 1 1    3   36   19 o   29.731   6.3664   10.981   3.1048   13.697   9.8413   10.681   3.2719   28.883   11.457   30.578   5.5551 -1.694494 12.73281 
1 1 1    3   36   20 o   33.962   6.8332   14.787   3.9943   20.763   9.9884   13.650   4.3579   34.314   11.900   33.610   6.7205 0.7038193 13.66647 
1 1 1    3   37    0 o   17.608   7.4776   2.8751   2.5188   7.8974   9.8797   2.5260   2.6049   22.244   13.156   12.973   7.1110 0.000000 0.000000 
1 1 1    3   37    1 o   39.883   2.1934   15.966   1.7273   14.919   2.2419   17.495   2.7097   38.333   2.9242   41.433   3.2699 -3.099674 4.386721 
1 1 1    3   37    2 o   25.399   4.4627   8.4670   2.3036   2.1958   4.8821   10.263   2.6127   19.250   7.9068   31.549   4.1407 -12.29903 8.925398 
1 1 1    3   37    3 o   28.236   4.7234   8.8817   2.3683   8.3915   4.8678   9.0337   2.7108   26.989   8.2526   29.483   4.5973 -2.493496 9.446734 
1 1 1    3   37    4 o   41.937   3.7604   20.588   2.4132   15.407   4.9441   22.209   2.7649   37.136   6.9147   46.738   2.9579 -9.601753 7.520800 
1 1 1    3   37    5 o   24.372   4.9068   7.1726   2.6095   3.5584   4.6818   8.8014   3.1430   20.409   7.9552   28.336   5.7464 -7.926542 9.813569 
1 1 1    3   37    6 o   30.067   4.1655   11.185   2.2330   6.4924   3.9367   13.411   2.7115   24.009   7.4379   36.126   3.7528 -12.11652 8.331048 
1 1 1    3   37    7 o   68.094   4.5935   53.342   3.3216   46.112   11.197   54.040   3.4782   63.091   8.8736   73.097   2.3792 -10.00522 9.187042 
1 1 1    3   37    8 o   53.300   2.7840   0.0000   0.0000  ?   ?    28.885   2.9677  ?   ?    53.300   2.7840      ?      ? 
1 1 1    3   37    9 o   40.710   6.2735   22.847   2.6941   15.699   10.615   23.340   2.7854   33.579   12.205   47.840   2.9111 -14.26108 12.54697 
1 1 1    3   37   10 o   37.762   6.3493   17.944   3.1788   16.031   10.315   18.145   3.3415   33.728   12.053   41.795   3.9974 -8.067249 12.69856 
1 1 1    3   37   11 o   30.455   5.9625   11.569   2.3991   7.7503   10.327   11.787   2.4666   27.135   11.352   33.775   3.6515 -6.639605 11.92495 
1 1 1    3   37   12 o   23.842   6.1713   5.6184   2.4135   4.7493   10.577   5.6662   2.4789   25.192   11.029   22.491   5.5399 2.701000 12.34257 
1 1 1    3   37   13 o   41.994   6.4502   21.183   3.8310   23.603   10.378   20.802   4.1222   39.737   12.030   44.250   4.6578 -4.513813 12.90039 
1 1 1    3   37   14 o   36.878   5.9384   21.269   3.2346   9.6111   10.116   22.597   3.4138   27.194   11.297   46.562   3.6658 -19.36771 11.87689 
1 1 1    3   37   15 o   26.426   6.0255   0.0000   0.0000  ?   ?    8.0503   3.1151  ?   ?    26.426   6.0255      ?      ? 
1 1 1    3   37   16 o   27.769   6.9432   9.3492   4.0350   13.403   9.6559   8.4915   4.4413   29.525   11.442   26.013   7.8687 3.512072 13.88634 
1 1 1    3   37   17 o   31.477   6.2232   12.495   3.1157   14.311   9.6623   12.284   3.2915   29.431   11.437   33.522   4.9094 -4.091175 12.44643 
1 1 1    3   37   18 o   15.540   5.2541  -1.4484   3.2453  -7.9613   9.6878  -0.6252   3.4443   17.627   8.5821   13.454   6.0637 4.173197 10.50819 
1 1 1    3   38    0 o   24.421   6.1592   9.2872   2.3698   3.6942   9.0740   9.6966   2.4550   18.281   11.636   30.560   4.0416 0.000000 0.000000 
1 1 1    3   38    1 o   30.808   2.5517   9.7192   1.5542   9.4126   2.0358   10.148   2.4064   30.289   3.3606   31.328   3.8406 -1.039171 5.103366 
1 1 1    3   38    2 o   28.764   5.8926   10.028   2.5276   5.9278   9.9500   10.311   2.6133   26.042   11.030   31.486   4.1499 -5.444412 11.78511 
1 1 1    3   38    3 o   34.612   6.2696   12.731   2.4456   16.581   10.180   12.495   2.5194   34.408   12.006   34.815   3.6183 -0.4067154 12.53918 
1 1 1    3   38    4 o   33.746   6.0860   14.653   2.4497   10.685   10.327   14.889   2.5217   29.401   11.713   38.090   3.3102 -8.688383 12.17201 
1 1 1    3   38    5 o   31.497   5.9304   12.877   2.3935   7.6991   10.283   13.174   2.4611   27.208   11.351   35.786   3.4386 -8.577749 11.86086 
1 1 1    3   38    6 o   21.900   5.9177   4.6658   2.4069   0.2452   10.225   4.9252   2.4765   22.806   10.352   20.993   5.7367 1.813248 11.83538 
1 1 1    3   38    7 o   40.887   6.1135   20.266   2.5858   19.734   9.9181   20.305   2.6784   37.215   11.852   44.558   3.0055 -7.342327 12.22700 
1 1 1    3   38    8 o   29.063   5.7899   10.631   2.4565   6.2533   9.7262   10.929   2.5388   25.706   10.898   32.420   3.9155 -6.713720 11.57972 
1 1 1    3   38    9 o   33.644   6.5581   10.280   2.4267   20.667   10.935   9.7414   2.4888   36.766   12.467   30.523   4.0769 6.243624 13.11629 
1 1 1    3   38   10 o   45.220   6.2616   28.460   3.2242   21.115   10.321   29.254   3.3940   37.144   12.112   53.296   3.1841 -16.15123 12.52314 
1 1 1    3   38   11 o   28.617   6.0644   9.8472   2.8778   9.4001   9.5408   9.8920   3.0184   26.945   11.058   30.289   4.9827 -3.343382 12.12880 
1 1 1    3   38   12 o   34.268   6.2741   11.156   2.5909   21.435   9.8285   10.389   2.6859   37.224   11.792   31.312   4.2889 5.911938 12.54822 
1 1 1    3   38   13 o   33.990   6.4358   12.778   3.0350   18.807   10.129   12.183   3.1812   34.289   11.974   33.692   4.7210 0.5967598 12.87154 
1 1 1    3   38   14 o   20.164   5.6167   4.5021   2.9523  -5.6017   10.052   5.4559   3.0885   18.941   9.1042   21.387   6.5804 -2.445841 11.23341 
1 1 1    3   38   15 o   29.918   5.5058   12.084   2.9475   9.2658   7.2899   12.634   3.2226   25.723   9.9471   34.113   4.7235 -8.390163 11.01167 
1 1 1    3   38   16 o   23.332   6.7292   4.0154   3.0477   15.987   10.308   2.8687   3.1903   29.691   11.742   16.972   6.5768 12.71946 13.45848 
1 1 1    3   39    0 f   13.617   9.4429  -3.3655   8.3002  -3.3655   8.3002  ?   ?    13.617   9.4429  ?   ?  0.000000 0.000000 
1 1 1    3   39    1 o   34.102   7.7455   16.096   5.9850   17.937   8.8054   14.516   8.1595   35.723   11.135   32.482   10.769 3.240837 15.49091 
1 1 1    3   39    2 o   30.307   11.337   12.693   9.2530   12.693   9.2530  ?   ?    30.307   11.337  ?   ?       ?      ? 
1 1 1    3   39    3 o   38.565   6.6348   11.062   4.2334   38.553   10.967   6.2482   4.5891   53.955   10.539   23.176   8.0632 30.77872 13.26964 
1 1 1    3   39    4 o   44.404   6.2428   25.304   2.9450   22.906   10.410   25.513   3.0704   38.975   12.100   49.833   3.0806 -10.85796 12.48554 
1 1 1    3   39    5 o   27.012   6.1497   7.7688   2.4488   10.084   9.7198   7.6119   2.5305   27.748   11.239   26.276   4.9955 1.471828 12.29943 
1 1 1    3   39    6 o   28.641   6.4575   8.4403   2.7211   14.043   9.9756   7.9899   2.8284   30.626   11.688   26.655   5.4933 3.970898 12.91498 
1 1 1    3   39    7 o   23.071   5.9872   0.0000   0.0000  ?   ?    6.1421   2.7861  ?   ?    23.071   5.9872      ?      ? 
1 1 1    3   39    8 o   33.166   6.2292   13.181   2.7628   15.066   10.020   13.025   2.8742   31.180   11.769   35.152   4.0882 -3.972343 12.45846 
1 1 1    3   39    9 o   24.939   6.2797   6.6364   2.6345   7.8590   10.468   6.5537   2.7221   25.960   11.165   23.918   5.7524 2.042603 12.55944 
1 1 1    3   39   10 o   28.159   5.5874   11.366   2.9069   2.4050   9.9884   12.196   3.0384   22.536   10.230   33.783   4.4970 -11.24696 11.17475 
1 1 1    3   39   11 o   25.543   5.3010   9.4215   2.8388  -2.1729   9.9884   10.440   2.9609   20.085   9.4655   31.002   4.7754 -10.91683 10.60194 
1 1 1    3   39   12 o   24.421   6.7787   6.2635   3.5854   11.971   10.155   5.4506   3.8322   27.580   11.378   21.262   7.3712 6.318039 13.55739 
1 1 1    3   39   13 o   24.193   6.5172   6.1274   2.9296   11.203   10.404   5.6903   3.0531   26.681   11.289   21.704   6.5158 4.976681 13.03439 
1 1 1    3   39   14 o   22.001   5.6540   6.2292   2.8646   4.6239   7.5073   6.5028   3.0991   21.117   9.2683   22.885   6.4784 -1.768442 11.30799 
1 1 1    3   40    0 o   16.611   10.611   3.2996   7.6032   3.2996   7.6032  ?   ?    16.611   10.611  ?   ?  0.000000 0.000000 
1 1 1    3   40    1 o   19.397   9.0876  -2.7689   8.8502  -2.7689   8.8502  ?   ?    19.397   9.0876  ?   ?       ?      ? 
1 1 1    3   40    2 o   30.059   11.513   13.653   9.7070   13.653   9.7070  ?   ?    30.059   11.513  ?   ?       ?      ? 
1 1 1    3   40    3 o   22.424   10.295   1.0609   10.589   1.0609   10.589  ?   ?    22.424   10.295  ?   ?       ?      ? 
1 1 1    3   40    4 o   24.236   10.554   5.7379   9.5791   5.7379   9.5791  ?   ?    24.236   10.554  ?   ?       ?      ? 
1 1 1    3   40    5 o   25.629   10.827   8.2682   9.5472   8.2682   9.5472  ?   ?    25.629   10.827  ?   ?       ?      ? 
1 1 1    3   40    6 o   19.507   9.2161  -3.0553   9.5727  -3.0553   9.5727  ?   ?    19.507   9.2161  ?   ?       ?      ? 
1 1 1    3   40    7 o   40.184   9.4296   22.164   7.4561   22.164   7.4561  ?   ?    40.184   9.4296  ?   ?       ?      ? 
1 1 1    3   40    8 o   27.325   11.213   11.549   9.8093   11.549   9.8093  ?   ?    27.325   11.213  ?   ?       ?      ? 
1 1 1    3   40    9 o   26.109   11.006   9.9692   9.8285   9.9692   9.8285  ?   ?    26.109   11.006  ?   ?       ?      ? 
1 1 1    3   40   10 o   20.163   6.5560  -1.2369   5.7511   9.0484   9.8989  -6.4777   7.0661   24.948   10.794   15.378   7.4433 9.569012 13.11194 
1 1 1    4    0    0 o  180.258   3.9346  325.933   14.155  325.614   19.996  326.253   20.041  180.169   5.5609  180.346   5.5679 0.000000 0.000000 
1 1 1    4    0    1 o   93.549   1.5608   87.625   2.9155   89.112   4.1924   86.233   4.0570   94.317   2.2253   92.781   2.1891 0.000000 0.000000 
1 1 1    4    0    2 o  396.542   6.0226  1576.21   47.715  1580.37   67.665  1572.09   67.294  397.063   8.5295  396.022   8.5050 0.000000 0.000000 
1 1 1    4    0    3 o  1076.35   16.396 11680.02  352.596 11707.42  499.837 11652.88  497.463  1077.60   23.216  1075.10   23.160 0.000000 0.000000 
1 1 1    4    0    4 o  440.592   8.2045  1951.51   68.199  1938.21  117.341  1958.30   83.808  439.190   13.386  441.993   9.4904 0.000000 0.000000 
1 1 1    4    0    5 o  564.383   10.509  3204.18  111.868  3213.53  137.423  3185.80  192.606  566.029   12.152  562.737   17.148 0.000000 0.000000 
1 1 1    4    0    6 o  134.342   2.1284  180.732   5.7110  182.562   8.1740  178.987   7.9827  135.006   3.0307  133.678   2.9891 0.000000 0.000000 
1 1 1    4    0    7 o  130.423   2.5649  169.069   6.2273  166.542   7.5224  174.573   11.101  128.942   2.9203  131.903   4.2175 0.000000 0.000000 
1 1 1    4    0    8 o   61.079   1.5839   36.572   1.8166   40.075   3.2190   34.935   2.2004   63.144   2.5581   59.014   1.8684 0.000000 0.000000 
1 1 1    4    0    9 f  192.519   2.9831  371.357   11.474  369.319   16.155  373.431   16.298  191.986   4.2119  193.052   4.2256 0.000000 0.000000 
1 1 1    4    0   10 o  217.586   3.3539  474.469   14.580  474.642   20.641  474.296   20.596  217.625   4.7475  217.546   4.7387 0.000000 0.000000 
1 1 1    4    0   11 o  423.053   6.4474  1797.18   54.496  1794.29   76.949  1800.09   77.189  422.713   9.1112  423.393   9.1249 0.000000 0.000000 
1 1 1    4    0   12 o  506.295   9.4603  2584.55   90.363  2564.24  155.389  2594.93  111.075  504.257   15.440  508.332   10.937 0.000000 0.000000 
1 1 1    4    0   13 o   68.871   1.9141   48.263   2.5421   50.247   3.2508   45.140   4.0785   70.770   2.3021   66.971   3.0586 0.000000 0.000000 
1 1 1    4    0   14 o  208.283   3.2487  434.614   13.518  433.911   19.116  435.317   19.119  208.113   4.5977  208.452   4.5909 0.000000 0.000000 
1 1 1    4    0   15 o  406.946   7.6388  1652.72   58.020  1634.89   70.318  1690.74  102.698  403.806   8.7159  410.086   12.547 0.000000 0.000000 
1 1 1    4    0   16 f  148.359   2.9633  219.689   8.2369  223.620   14.452  217.798   10.025  149.271   4.8520  147.447   3.4034 0.000000 0.000000 
1 1 1    4    0   17 o  233.592   3.6411  546.691   16.992  548.453   24.145  544.963   23.917  233.964   5.1655  233.220   5.1331 0.000000 0.000000 
1 1 1    4    0   18 o  288.127   4.4453  831.957   25.587  837.121   36.444  826.936   35.932  289.007   6.3118  287.246   6.2612 0.000000 0.000000 
1 1 1    4    0   19 o  323.968   4.9842  1052.35   32.260  1054.58   45.770  1050.15   45.476  324.308   7.0640  323.628   7.0333 0.000000 0.000000 
1 1 1    4    0   20 o  181.089   3.6534  325.063   12.271  318.560   14.760  339.618   22.081  178.290   4.1442  183.888   6.0180 0.000000 0.000000 
1 1 1    4    0   21 o  379.747   7.1793  1440.75   50.777  1423.02   61.408  1479.07   90.292  376.480   8.1640  383.013   11.812 0.000000 0.000000 
1 1 1    4    0   22 o  281.681   8.7451  798.688   49.162  798.688   49.162  ?   ?   281.681   8.7451  ?   ?  0.000000 0.000000 
1 1 1    4    0   23 o  180.428   3.6306  327.686   12.293  329.318   15.037  324.399   21.345  181.234   4.1534  179.623   5.9560 0.000000 0.000000 
1 1 1    4    0   24 o  214.901   3.9550  467.397   14.816  471.241   17.222  456.448   29.064  216.847   3.9740  212.956   6.8393 0.000000 0.000000 
1 1 1    4    0   25 o   60.935   2.9582   39.309   2.9651   40.728   3.4022   34.825   6.0467   63.630   2.6838   58.239   5.2727 0.000000 0.000000 
1 1 1    4    0   26 o  198.289   3.9356  398.563   14.835  406.390   18.466  384.316   24.913  201.231   4.5937  195.347   6.3917 0.000000 0.000000 
1 1 1    4    0   27 o   56.138   3.3094   30.838   3.3497   28.958   3.9468   35.682   6.3339   53.384   3.7334   58.892   5.4655 0.000000 0.000000 
1 1 1    4    0   28 o  135.684   2.8630  185.261   6.6585  185.534   7.6638  184.421   13.448  136.054   2.8192  135.313   4.9839 0.000000 0.000000 
1 1 1    4    0   29 o  134.722   2.4620  181.835   6.6288  181.835   6.6288  ?   ?   134.722   2.4620  ?   ?  0.000000 0.000000 
1 1 1    4    0   30 o  229.725   3.6554  529.277   16.785  529.277   16.785  ?   ?   229.725   3.6554  ?   ?  0.000000 0.000000 
1 1 1    4    0   31 o   72.147   2.8460   52.368   4.0927   52.368   4.0927  ?   ?    72.147   2.8460  ?   ?  0.000000 0.000000 
1 1 1    4    0   32 o   21.744   8.3486   6.5050   3.4171   6.5050   3.4171  ?   ?    21.744   8.3486  ?   ?  0.000000 0.000000 
1 1 1    4    0   33 o   85.411   2.7765   73.331   4.7318   73.331   4.7318  ?   ?    85.411   2.7765  ?   ?  0.000000 0.000000 
1 1 1    4    0   34 o   8.5310   5.7751  -1.0977   2.8026  -1.0977   2.8026  ?   ?    8.5310   5.7751  ?   ?  0.000000 0.000000 
1 1 1    4    0   35 o   12.672   7.3787   2.0977   3.0301   2.0977   3.0301  ?   ?    12.672   7.3787  ?   ?  0.000000 0.000000 
1 1 1    4    0   36 o   21.453   7.0663   5.9995   2.6819   5.9995   2.6819  ?   ?    21.453   7.0663  ?   ?  0.000000 0.000000 
1 1 1    4    0   37 o   72.081   2.3678   52.372   3.4053   52.372   3.4053  ?   ?    72.081   2.3678  ?   ?  0.000000 0.000000 
1 1 1    4    0   38 o   13.163   8.0177   2.0604   3.8818   2.0604   3.8818  ?   ?    13.163   8.0177  ?   ?  0.000000 0.000000 
1 1 1    4    0   39 o   28.403   8.3031   10.431   4.0914   10.431   4.0914  ?   ?    28.403   8.3031  ?   ?  0.000000 0.000000 
1 1 1    4    1    0 o  569.224   8.6423  3251.84   98.286  3242.02  138.557  3261.79  139.441  568.361   12.202  570.087   12.242 0.000000 0.000000 
1 1 1    4    1    1 o  249.913   2.6907  624.726   13.447  618.713   18.834  630.977   19.205  248.687   3.7868  251.139   3.8236 -2.451538 5.381396 
1 1 1    4    1    2 o  417.951   4.4771  1748.75   37.424  1748.53   52.914  1748.97   52.938  417.925   6.3305  417.977   6.3327 -0.5184937E-01 8.954231 
1 1 1    4    1    3 o  459.748   4.9234  2115.57   45.260  2087.99   63.168  2144.67   64.880  456.674   6.9161  462.823   7.0092 -6.149323 9.846882 
1 1 1    4    1    4 f  933.767   12.979  8781.10  237.268  8761.72  305.680  8810.48  376.322  933.196   16.378  934.339   20.138 -1.142517 25.95763 
1 1 1    4    1    5 o  545.561   6.3099  2982.91   68.189  2972.28  103.772  2990.99   90.460  544.638   9.5267  546.484   8.2765 -1.845825 12.61973 
1 1 1    4    1    6 o  275.159   2.9614  757.464   16.297  758.107   23.066  756.823   23.029  275.276   4.1895  275.043   4.1864 0.2331543 5.922712 
1 1 1    4    1    7 o  123.624   1.6252  152.843   4.0179  151.561   5.6415  154.162   5.7239  123.098   2.2914  124.150   2.3052 -1.051384 3.250358 
1 1 1    4    1    8 o  180.129   1.9723  323.622   7.0894  310.718   9.6437  338.796   10.458  176.235   2.7360  184.022   2.8414 -7.787354 3.944554 
1 1 1    4    1    9 o  220.184   2.3909  485.007   10.526  478.713   14.698  491.634   15.083  218.719   3.3600  221.649   3.4024 -2.930130 4.781865 
1 1 1    4    1   10 o  231.729   2.5147  537.307   11.653  530.805   16.289  544.123   16.677  230.294   3.5365  233.163   3.5762 -2.868896 5.029469 
1 1 1    4    1   11 o  117.421   1.3711  137.864   3.2192  135.608   4.4973  140.235   4.6100  116.436   1.9312  118.406   1.9467 -1.969681 2.742104 
1 1 1    4    1   12 o  358.393   4.1612  1289.51   29.641  1315.04   39.977  1258.35   44.172  362.376   5.5160  354.409   6.2318 7.966522 8.322326 
1 1 1    4    1   13 o  274.644   3.4399  752.325   18.844  789.213   27.922  721.474   25.535  280.800   4.9719  268.489   4.7553 12.31042 6.879886 
1 1 1    4    1   14 o  196.306   2.1688  385.382   8.5131  390.316   12.197  380.695   11.888  197.530   3.0873  195.081   3.0469 2.448639 4.337624 
1 1 1    4    1   15 o  445.471   5.5330  1987.92   49.286  1965.04   68.887  2011.91   70.544  442.851   7.7777  448.090   7.8717 -5.239410 11.06596 
1 1 1    4    1   16 o  271.095   3.1876  732.745   17.022  720.192   22.135  750.909   26.627  268.281   4.1254  273.909   4.8605 -5.628723 6.375225 
1 1 1    4    1   17 o  172.397   1.9682  296.217   6.7689  311.777   10.018  283.147   9.1819  176.546   2.8372  168.247   2.7287 8.299255 3.936455 
1 1 1    4    1   18 f  156.069   1.9821  242.414   6.0976  236.619   7.9314  250.790   9.5351  153.803   2.5784  158.334   3.0111 -4.530960 3.964196 
1 1 1    4    1   19 o  201.838   2.4470  408.348   9.8543  376.365   13.956  440.153   13.917  193.937   3.5980  209.739   3.3176 -15.80196 4.894071 
1 1 1    4    1   20 o  191.891   2.7019  363.099   9.5822  382.783   17.459  354.613   11.463  195.525   4.4646  188.256   3.0445 7.268188 5.403884 
1 1 1    4    1   21 o  228.827   2.5514  523.838   11.671  533.665   16.822  514.719   16.205  230.893   3.6429  226.762   3.5731 4.131134 5.102705 
1 1 1    4    1   22 o  103.803   1.6403  106.447   3.3317  114.203   5.3725  101.600   4.2470  106.832   2.5144  100.774   2.1072 6.057785 3.280648 
1 1 1    4    1   23 o   87.432   1.6173   74.803   2.7804   67.912   3.5599   85.582   4.4524   82.385   2.1605   92.478   2.4073 -10.09259 3.234638 
1 1 1    4    1   24 f  128.611   1.6613  165.538   4.2729  165.778   6.0805  165.304   6.0056  128.702   2.3622  128.519   2.3365 0.1829834 3.322550 
1 1 1    4    1   25 o  108.909   1.8918  117.290   3.8466  122.838   6.8675  114.753   4.6434  110.740   3.1007  107.079   2.1682 3.660576 3.783595 
1 1 1    4    1   26 o  152.680   2.1481  233.320   6.5551  238.986   9.4791  228.127   9.0747  154.452   3.0686  150.908   3.0067 3.544479 4.296137 
1 1 1    4    1   27 o  108.650   1.6951  115.908   3.6016  108.043   4.5692  128.813   5.8528  103.888   2.1991  113.412   2.5803 -9.524162 3.390286 
1 1 1    4    1   28 o   79.600   1.9180   63.512   2.7039   63.417   5.2222   63.547   3.1606   79.525   3.2834   79.676   1.9834 -0.1513824 3.835971 
1 1 1    4    1   29 o  147.497   2.9090  216.552   6.8185  221.957   15.462  215.247   7.5970  148.419   5.2090  146.575   2.5915 1.843628 5.818021 
1 1 1    4    1   30 o   70.452   1.7126   49.714   2.4126   50.948   3.4440   48.525   3.3809   71.310   2.4148   69.593   2.4290 1.717262 3.425105 
1 1 1    4    1   31 o  108.745   1.6350  118.481   3.5558  118.380   5.0405  118.581   5.0170  108.698   2.3186  108.792   2.3058 -0.9356689E-01 3.269931 
1 1 1    4    1   32 o  103.936   1.7713  108.304   3.6476  108.112   4.8371  108.557   5.5539  103.849   2.3289  104.023   2.6695 -0.1736603 3.542645 
1 1 1    4    1   33 o  125.010   2.0080  156.925   5.0195  158.361   7.1832  155.554   7.0171  125.565   2.8603  124.455   2.8191 1.109886 4.016097 
1 1 1    4    1   34 o   95.849   1.7408   92.411   3.3048   93.266   4.3905   91.292   5.0199   96.392   2.2774   95.306   2.6335 1.086082 3.481684 
1 1 1    4    1   35 o   97.505   1.8488   95.485   3.5965   92.759   4.8898   98.698   5.3084   96.008   2.5465   99.001   2.6810 -2.992371 3.697634 
1 1 1    4    1   36 o   90.299   1.5861   82.056   2.8636   84.966   4.0862   79.247   4.0144   91.877   2.2237   88.721   2.2623 3.155991 3.172241 
1 1 1    4    1   37 o   41.751   2.5759   17.614   2.1379   15.641   2.8479   20.161   3.2361   39.105   3.6414   44.397   3.6445 -5.292431 5.151868 
1 1 1    4    1   38 o   26.040   5.0554   7.8053   2.7119   7.7603   3.9064   7.8471   3.7679   25.940   7.2510   26.140   7.0464 -0.2002831 10.11084 
1 1 1    4    1   39 o   24.705   5.7878   7.1034   3.2318   6.7655   4.0083   7.7311   5.4636   24.016   7.5184   25.395   8.8015 -1.378756 11.57553 
1 1 1    4    2    0 o  109.283   1.7664  119.564   3.8546  121.642   5.5483  117.626   5.3590  110.200   2.5203  108.366   2.4755 0.000000 0.000000 
1 1 1    4    2    1 o  219.713   2.3721  482.882   10.424  481.910   14.710  483.862   14.773  219.491   3.3509  219.935   3.3585 -0.4438324 4.744288 
1 1 1    4    2    2 o   84.540   1.0336   71.471   1.7476   71.049   2.4599   71.901   2.4833   84.289   1.4592   84.792   1.4643 -0.5037384 2.067267 
1 1 1    4    2    3 o  208.853   2.6087  436.286   10.896  439.887   15.535  432.800   15.285  209.701   3.7042  208.005   3.6741 1.695694 5.217315 
1 1 1    4    2    4 o  396.023   4.9019  1570.02   38.825  1570.56   54.907  1569.48   54.907  396.091   6.9311  395.955   6.9335 0.1355591 9.803760 
1 1 1    4    2    5 o  138.439   1.7869  191.187   4.9381  199.344   7.2613  184.169   6.7355  141.178   2.5717  135.699   2.4818 5.479279 3.573891 
1 1 1    4    2    6 f  380.037   4.4098  1444.65   33.131  1453.53   50.936  1438.14   43.620  381.018   6.6842  379.056   5.7537 1.962311 8.819515 
1 1 1    4    2    7 o  264.723   3.6801  702.962   19.155  693.816   29.868  709.352   24.964  263.230   5.6734  266.216   4.6887 -2.986542 7.360103 
1 1 1    4    2    8 o  120.102   1.3739  144.260   3.2999  145.475   4.7073  143.085   4.6273  120.600   1.9516  119.605   1.9344 0.9945374 2.747862 
1 1 1    4    2    9 f  257.093   2.9977  662.494   15.287  667.991   20.398  655.451   23.088  258.330   3.9480  255.856   4.5119 2.474060 5.995346 
1 1 1    4    2   10 o  178.912   2.1243  320.490   7.5294  318.853   11.449  321.738   9.9947  178.501   3.2070  179.322   2.7868 -0.8214569 4.248679 
1 1 1    4    2   11 o  259.555   2.8102  673.060   14.566  651.896   19.952  697.211   21.314  255.199   3.9092  263.911   4.0382 -8.712280 5.620370 
1 1 1    4    2   12 o  110.286   1.6206  122.067   3.3888  122.954   4.1820  120.371   5.7830  110.876   1.8859  109.697   2.6359 1.179184 3.241108 
1 1 1    4    2   13 o  301.980   3.2609  912.630   19.694  914.310   27.907  910.964   27.798  302.257   4.6164  301.704   4.6068 0.5531616 6.521801 
1 1 1    4    2   14 f  426.237   4.9671  1808.16   41.563  1880.48   65.943  1760.49   53.535  433.196   7.6112  419.277   6.3842 13.91989 9.934192 
1 1 1    4    2   15 f  348.222   5.3100  1214.70   36.979  1206.22   51.905  1223.43   52.695  346.992   7.4793  349.452   7.5396 -2.460510 10.62008 
1 1 1    4    2   16 o  231.484   2.5464  533.471   11.746  507.022   15.817  565.998   17.540  225.120   3.5129  237.848   3.6872 -12.72733 5.092738 
1 1 1    4    2   17 o  324.686   3.5138  1053.85   22.796  1083.47   33.125  1027.21   31.419  329.010   5.0340  320.362   4.9036 8.648224 7.027575 
1 1 1    4    2   18 o  253.549   2.8756  642.272   14.088  647.333   23.175  639.305   17.743  254.318   4.5562  252.780   3.5096 1.537354 5.751204 
1 1 1    4    2   19 o  278.387   3.5150  774.290   19.538  804.312   28.646  748.175   26.717  283.416   5.0537  273.358   4.8869 10.05753 7.030074 
1 1 1    4    2   20 f  205.215   2.8859  404.183   10.577  460.341   20.782  384.550   12.288  214.393   4.8467  196.037   3.1341 18.35551 5.771753 
1 1 1    4    2   21 o  238.470   2.8471  568.473   13.544  513.964   18.772  627.667   19.562  226.556   4.1428  250.384   3.9064 -23.82767 5.694104 
1 1 1    4    2   22 o  156.610   3.0404   0.0000   0.0000  ?   ?   245.496   9.5232  ?   ?   156.610   3.0404      ?      ? 
1 1 1    4    2   23 o  122.681   1.6140  150.596   3.9600  149.525   5.5762  151.684   5.6247  122.241   2.2808  123.120   2.2842 -0.8792191 3.227960 
1 1 1    4    2   24 o   93.693   1.5073   87.850   2.8241   86.742   4.0016   88.949   3.9862   93.104   2.1490   94.282   2.1140 -1.178123 3.014511 
1 1 1    4    2   25 o   38.859   2.6310   15.151   2.0006   15.066   3.1717   15.208   2.5781   38.758   4.0917   38.960   3.3087 -0.2018738 5.262042 
1 1 1    4    2   26 o  133.317   1.8511  177.237   4.8696  173.624   6.3557  182.373   7.5776  131.692   2.4131  134.942   2.8077 -3.250427 3.702201 
1 1 1    4    2   27 o  195.327   2.7698  383.944   10.188  379.528   17.634  386.156   12.482  194.368   4.5362  196.286   3.1795 -1.918747 5.539520 
1 1 1    4    2   28 o  121.429   2.0402  142.676   4.5248  160.236   8.5354  135.813   5.3363  126.398   3.3764  116.460   2.2910 9.938110 4.080330 
1 1 1    4    2   29 o   96.744   2.2036   0.0000   0.0000  ?   ?    93.721   4.2637  ?   ?    96.744   2.2036      ?      ? 
1 1 1    4    2   30 o   95.208   1.8315   90.759   3.4851   86.354   4.8531   95.450   5.0080   92.822   2.6142   97.593   2.5658 -4.770378 3.662932 
1 1 1    4    2   31 o   62.167   1.8428   38.779   2.2880   36.412   3.2368   41.143   3.2348   60.264   2.6855   64.070   2.5244 -3.805260 3.685694 
1 1 1    4    2   32 o   57.751   2.1172   33.611   2.4325   34.906   3.3146   32.099   3.5811   58.975   2.8102   56.527   3.1676 2.448242 4.234450 
1 1 1    4    2   33 o   65.132   1.8479   42.396   2.4019   45.654   3.5389   39.613   3.2706   67.441   2.6237   62.823   2.6031 4.618267 3.695892 
1 1 1    4    2   34 o   40.314   2.7446   16.437   2.1906   16.478   2.9021   16.384   3.3396   40.403   3.5915   40.225   4.1512 0.1780548 5.489133 
1 1 1    4    2   35 o   25.159   4.0892   6.6224   2.0018   8.0971   3.1102   5.5796   2.6155   27.504   5.8316   22.814   5.7341 4.689123 8.178459 
1 1 1    4    2   36 o   36.671   2.6175   13.697   1.9193   14.081   2.7207   13.317   2.7078   37.191   3.6578   36.152   3.7450 1.038754 5.234946 
1 1 1    4    2   37 o   18.839   4.4551   2.2119   2.1388  -0.3342   2.6431   7.0416   3.6403   12.608   5.5167   25.070   6.9971 -12.46193 8.910296 
1 1 1    4    2   38 f   25.550   4.8220   7.2123   2.4493   8.6694   4.0273   6.3570   3.0856   27.371   7.2430   23.728   6.3677 3.642870 9.644076 
1 1 1    4    2   39 o   39.824   4.8520   18.778   3.4176   20.157   4.1604   15.916   5.9930   43.595   4.7717   36.054   8.4497 7.540291 9.703947 
1 1 1    4    2   40 o   41.593   7.8209   0.0000   0.0000  ?   ?    21.051   6.2667  ?   ?    41.593   7.8209      ?      ? 
1 1 1    4    3    0 o  587.401   8.9151  3461.81  104.621  3439.14  146.971  3485.10  148.963  585.455   12.565  589.346   12.651 0.000000 0.000000 
1 1 1    4    3    1 o  275.232   2.9587  757.027   16.273  777.033   23.608  738.916   22.461  278.691   4.2355  271.772   4.1324 6.918488 5.917441 
1 1 1    4    3    2 o  325.275   3.7673  1059.78   24.295  1066.67   32.353  1050.86   36.789  326.504   4.9545  324.046   5.6764 2.458282 7.534517 
1 1 1    4    3    3 o  347.062   4.2964  1204.81   29.808  1227.73   42.949  1183.51   41.404  350.242   6.1313  343.882   6.0201 6.360107 8.592717 
1 1 1    4    3    4 o  466.329   5.3960  2177.79   49.823  2180.04   65.978  2174.81   75.999  466.651   7.0694  466.006   8.1543 0.6450806 10.79207 
1 1 1    4    3    5 o  567.289   6.0816  3223.37   68.991  3254.83   98.565  3193.15   96.600  569.997   8.6461  564.580   8.5550 5.416260 12.16318 
1 1 1    4    3    6 o  567.607   6.5752  3228.51   73.803  3244.42  113.304  3216.78   97.269  568.707   9.9615  566.507   8.5849 2.199280 13.15043 
1 1 1    4    3    7 o  340.448   4.7322  1158.81   31.473  1174.31   50.371  1148.88   40.309  342.234   7.3591  338.662   5.9513 3.572083 9.464378 
1 1 1    4    3    8 o  133.460   1.5036  178.154   4.0132  177.172   5.6460  179.157   5.7054  133.088   2.1212  133.831   2.1316 -0.7433624 3.007164 
1 1 1    4    3    9 o  394.765   4.5861  1560.40   35.765  1548.98   46.965  1576.16   55.183  393.128   5.9732  396.402   6.9605 -3.274170 9.172155 
1 1 1    4    3   10 o  315.366   3.3980  996.131   21.432  1001.39   30.469  990.980   30.152  316.189   4.8181  314.543   4.7929 1.645447 6.796047 
1 1 1    4    3   11 o  330.336   3.8429  1093.38   25.140  1095.02   33.319  1091.21   38.308  330.664   5.0382  330.008   5.8041 0.6565247 7.685775 
1 1 1    4    3   12 o  159.037   2.1954  249.756   6.4711  244.510   7.7633  261.700   11.714  156.348   2.4827  161.727   3.6215 -5.378891 4.390781 
1 1 1    4    3   13 o  567.843   6.5857  3236.41   74.083  3221.80  112.663  3247.53   98.331  566.589   9.9422  569.097   8.6392 -2.508240 13.17132 
1 1 1    4    3   14 o  572.932   6.6558  3278.74   75.046  3370.17  117.816  3216.32   97.351  579.476   10.166  566.388   8.5940 13.08783 13.31160 
1 1 1    4    3   15 o  315.795   3.6847  996.851   22.994  1006.50   35.440  989.837   30.217  317.092   5.5883  314.498   4.8041 2.593475 7.369420 
1 1 1    4    3   16 f  249.765   2.7304  624.056   13.638  617.438   19.097  630.943   19.482  248.415   3.8437  251.116   3.8790 -2.700745 5.460863 
1 1 1    4    3   17 o  288.678   3.6305  830.913   20.902  793.613   28.297  875.699   31.007  281.582   5.0247  295.774   5.2417 -14.19223 7.261047 
1 1 1    4    3   18 o  280.227   3.1512  790.252   17.243  765.493   27.314  806.657   22.233  276.531   4.9386  283.924   3.9154 -7.392944 6.302398 
1 1 1    4    3   19 o  127.555   2.0877  163.695   5.2865  141.475   7.5055  185.573   7.4474  118.912   3.1559  136.198   2.7340 -17.28619 4.175485 
1 1 1    4    3   20 o  248.405   3.2632  613.822   14.468  627.030   27.759  608.896   16.952  250.149   5.5484  246.661   3.4363 3.487991 6.526382 
1 1 1    4    3   21 o  310.955   3.6631  967.463   22.486  978.322   34.798  959.679   29.464  312.400   5.5695  309.511   4.7597 2.889282 7.326267 
1 1 1    4    3   22 o   79.008   2.5537   66.954   3.1550   55.454   6.9126   69.980   3.5459   74.382   4.6466   83.634   2.1199 -9.251427 5.107376 
1 1 1    4    3   23 o  155.189   1.8601  240.640   5.7661  248.968   8.4118  233.257   7.9195  157.716   2.6668  152.662   2.5938 5.053726 3.720142 
1 1 1    4    3   24 o  129.124   1.9215  165.735   4.9345  177.683   7.4692  156.482   6.5734  133.219   2.8033  125.028   2.6288 8.191322 3.843045 
1 1 1    4    3   25 o  174.412   2.0329  304.319   7.0847  311.906   10.284  297.466   9.7737  176.475   2.9138  172.349   2.8354 4.126694 4.065702 
1 1 1    4    3   26 o  154.127   2.2274  231.213   5.9692  251.851   12.111  224.591   6.8603  158.469   3.8212  149.786   2.2900 8.683105 4.454898 
1 1 1    4    3   27 o  159.508   2.2855  253.482   6.5096  258.494   12.474  251.606   7.6311  160.500   3.8860  158.516   2.4071 1.984100 4.571091 
1 1 1    4    3   28 o  187.811   2.5165  353.081   9.4381  339.789   12.918  368.302   13.823  184.036   3.5095  191.585   3.6077 -7.548538 5.033098 
1 1 1    4    3   29 o  124.873   1.8110  155.374   4.4536  160.968   6.9878  151.547   5.7795  126.738   2.7568  123.009   2.3492 3.729004 3.621978 
1 1 1    4    3   30 o  115.816   1.7905  133.634   4.0846  138.862   6.4089  130.058   5.3007  117.693   2.7227  113.939   2.3261 3.753738 3.581061 
1 1 1    4    3   31 o  139.292   1.9318  194.835   5.3313  192.439   8.0868  196.678   7.0903  138.507   2.9193  140.078   2.5308 -1.571274 3.863577 
1 1 1    4    3   32 o  102.503   1.8914  105.260   3.8728  108.400   5.6445  102.466   5.3235  103.941   2.7153  101.066   2.6337 2.875008 3.782717 
1 1 1    4    3   33 o   49.479   2.3756   23.728   2.2958   28.957   3.7776   20.666   2.8909   53.627   3.5222   45.331   3.1886 8.295197 4.751104 
1 1 1    4    3   34 o   61.272   2.2886   38.069   2.6443   38.566   3.2511   37.097   4.5450   61.946   2.6242   60.597   3.7502 1.349098 4.577122 
1 1 1    4    3   35 o   75.237   1.7808   56.435   2.6233   59.518   4.2073   54.474   3.3553   76.859   2.7370   73.614   2.2790 3.244942 3.561609 
1 1 1    4    3   36 o   27.611   3.5889   7.9741   1.9367   7.1561   2.6399   8.9274   2.8499   25.819   5.2946   29.403   4.8463 -3.583567 7.177709 
1 1 1    4    3   37 o   38.144   2.6754   14.957   2.0296   15.291   2.7491   14.556   3.0091   38.669   3.5546   37.619   3.9994 1.050514 5.350751 
1 1 1    4    3   38 o   42.760   3.2061   19.739   2.5927   17.006   4.2445   21.367   3.2747   39.966   5.3101   45.554   3.5943 -5.588181 6.412141 
1 1 1    4    3   39 o   44.088   4.0726   20.790   3.4101   19.934   4.1840   22.483   5.8856   43.300   4.8313   44.876   6.5576 -1.575542 8.145203 
1 1 1    4    3   40 o   40.381   8.5588   0.0000   0.0000  ?   ?    20.578   6.7016  ?   ?    40.381   8.5588      ?      ? 
1 1 1    4    4    0 o  265.549   4.0513  706.280   21.491  713.853   30.711  699.012   30.085  266.943   5.7584  264.155   5.7004 0.000000 0.000000 
1 1 1    4    4    1 o  546.794   6.3235  2996.00   68.467  3000.56   90.707  2989.98  104.381  547.346   8.2860  546.240   9.5545 1.106079 12.64699 
1 1 1    4    4    2 o  679.083   8.4037  4625.72  114.130  4596.37  160.390  4655.83  162.437  676.908   11.847  681.259   11.922 -4.350769 16.80733 
1 1 1    4    4    3 o  161.407   1.9109  260.131   6.0934  263.320   9.4053  257.825   7.9992  162.256   2.8983  160.558   2.4911 1.698181 3.821716 
1 1 1    4    4    4 o  386.402   4.4719  1498.05   34.349  1529.52   46.374  1459.81   51.127  390.929   5.9313  381.875   6.6942 9.054291 8.943871 
1 1 1    4    4    5 o  359.597   3.8569  1294.18   27.738  1296.26   39.294  1292.11   39.162  359.885   5.4593  359.309   5.4497 0.5756836 7.713791 
1 1 1    4    4    6 o  419.767   4.8626  1766.06   40.430  1760.39   61.544  1770.36   53.624  419.119   7.3421  420.415   6.3776 -1.295441 9.725221 
1 1 1    4    4    7 o  284.597   3.5472  806.975   20.110  767.660   27.027  855.745   30.102  276.881   4.8806  292.313   5.1489 -15.43182 7.094475 
1 1 1    4    4    8 o  183.501   2.1675  337.347   7.8898  340.330   10.532  333.533   11.910  184.434   2.8553  182.569   3.2618 1.864990 4.334976 
1 1 1    4    4    9 o   91.148   1.1372   83.054   2.0723   84.558   2.9787   81.643   2.8850   91.947   1.6198   90.349   1.5966 1.598450 2.274355 
1 1 1    4    4   10 o  239.978   2.6016  576.396   12.486  579.908   17.776  572.975   17.541  240.699   3.6927  239.257   3.6657 1.441559 5.203208 
1 1 1    4    4   11 o  279.257   3.0183  780.478   16.855  773.637   23.615  787.582   24.065  278.012   4.2472  280.503   4.2897 -2.491669 6.036542 
1 1 1    4    4   12 o  141.421   1.7403  200.688   4.9012  208.395   6.7094  191.870   7.1769  144.343   2.3241  138.499   2.5910 5.844543 3.480611 
1 1 1    4    4   13 o  510.815   5.9376  2606.02   59.732  2672.20   93.502  2560.40   77.639  516.166   9.0574  505.464   7.6800 10.70193 11.87514 
1 1 1    4    4   14 o  214.668   2.3619  459.338   10.113  439.609   13.709  482.897   14.981  209.630   3.2697  219.706   3.4093 -10.07539 4.723830 
1 1 1    4    4   15 o  129.977   1.7025  168.411   4.3473  171.930   6.8534  166.042   5.6235  131.107   2.6137  128.847   2.1822 2.260376 3.404914 
1 1 1    4    4   16 o  413.179   4.8083  1706.51   39.207  1731.85   60.793  1688.46   51.301  415.744   7.3113  410.613   6.2469 5.130951 9.616614 
1 1 1    4    4   17 o  364.707   4.2627  1325.73   30.572  1365.12   48.138  1299.11   39.579  369.183   6.5195  360.230   5.4936 8.953247 8.525487 
1 1 1    4    4   18 o  374.943   4.8030  1406.09   32.415  1414.78   61.110  1402.68   38.238  375.580   8.1354  374.306   5.1079 1.274139 9.605996 
1 1 1    4    4   19 o  133.670   2.1954  178.189   5.6959  181.172   9.2849  176.389   7.2124  134.555   3.4502  132.784   2.7158 1.771271 4.390878 
1 1 1    4    4   20 o  187.002   2.5535  347.245   8.4816  356.043   16.416  344.041   9.9062  188.567   4.3529  185.437   2.6710 3.129227 5.107028 
1 1 1    4    4   21 o  175.044   2.0973  306.858   7.0899  305.694   11.644  307.544   8.9379  174.763   3.3312  175.324   2.5490 -0.5605316 4.194551 
1 1 1    4    4   22 o  136.551   1.7608  186.630   4.6336  186.431   7.6537  186.745   5.8218  136.481   2.8040  136.620   2.1306 -0.1398773 3.521628 
1 1 1    4    4   23 f  155.972   2.0067  243.037   6.1899  240.273   8.1447  246.817   9.5239  154.936   2.6284  157.008   3.0329 -2.071594 4.013387 
1 1 1    4    4   24 o  117.935   1.7089  138.207   3.9841  132.966   5.2083  145.600   6.1857  115.266   2.2592  120.604   2.5645 -5.338303 3.417706 
1 1 1    4    4   25 o   94.027   1.8365   85.952   2.9871   93.653   6.1086   83.532   3.4245   96.688   3.1589   91.367   1.8740 5.320580 3.672969 
1 1 1    4    4   26 o  142.947   2.1837  201.797   5.7689  212.389   10.507  197.225   6.9025  145.543   3.6095  140.350   2.4590 5.192535 4.367499 
1 1 1    4    4   27 o  151.381   2.2007  230.276   6.0081  228.329   11.249  231.053   7.1066  150.857   3.7285  151.905   2.3392 -1.048615 4.401489 
1 1 1    4    4   28 o   61.793   2.3734   38.299   2.9304   36.086   4.1134   40.579   4.1757   59.977   3.4292   63.610   3.2823 -3.632839 4.746833 
1 1 1    4    4   29 o   74.819   1.7520   55.500   2.5785   59.161   4.0840   53.074   3.3250   76.839   2.6575   72.798   2.2837 4.040703 3.503975 
1 1 1    4    4   30 o   70.399   1.7460   48.301   2.3812   55.039   3.9883   44.568   2.9684   74.096   2.6913   66.702   2.2251 7.393433 3.492022 
1 1 1    4    4   31 o   77.080   1.7476   59.576   2.5849   59.457   4.3107   59.643   3.2301   76.995   2.7993   77.165   2.0930 -0.1699066 3.495275 
1 1 1    4    4   32 o   63.707   1.9602   40.003   2.4719   45.957   3.8478   35.819   3.2255   67.666   2.8432   59.749   2.6992 7.917057 3.920404 
1 1 1    4    4   33 o   80.602   1.7717   65.339   2.8036   64.475   4.3913   65.933   3.6426   80.122   2.7404   81.081   2.2463 -0.9583740 3.543350 
1 1 1    4    4   34 o   65.604   1.9843   43.269   2.5996   43.615   3.7889   42.962   3.5735   65.842   2.8773   65.366   2.7334 0.4758835 3.968677 
1 1 1    4    4   35 o   67.915   2.2094   47.425   2.7180   44.568   4.9747   48.640   3.2453   66.281   3.7527   69.549   2.3331 -3.267082 4.418839 
1 1 1    4    4   36 o   39.572   2.6229   16.234   2.0396   18.567   2.7903   13.559   2.9888   42.761   3.2627   36.382   4.1076 6.379864 5.245706 
1 1 1    4    4   37 o   64.130   2.0618   41.673   2.6412   44.083   3.8484   39.526   3.6315   65.877   2.9209   62.383   2.9106 3.493843 4.123514 
1 1 1    4    4   38 o   40.928   3.2737   17.855   2.5552   16.623   4.2146   18.571   3.2130   39.471   5.3389   42.385   3.7902 -2.913815 6.547454 
1 1 1    4    4   39 o   32.665   5.7281   13.208   3.8249   16.799   5.3427   9.4321   5.4783   37.855   7.3180   27.474   8.8143 10.38053 11.45623 
1 1 1    4    4   40 o   24.458   9.2416   0.0000   0.0000  ?   ?    7.3602   6.1849  ?   ?    24.458   9.2416      ?      ? 
1 1 1    4    5    0 o   38.510   1.4838   14.978   1.1147   15.045   1.4474   14.880   1.7476   38.650   1.8820   38.369   2.2944 0.000000 0.000000 
1 1 1    4    5    1 o  110.875   1.4594  122.905   3.2351  124.421   4.6441  121.476   4.5093  111.539   2.0818  110.211   2.0457 1.327728 2.918746 
1 1 1    4    5    2 o  458.893   5.3118  2106.53   48.187  2121.57   74.114  2095.51   63.422  460.267   8.0512  457.519   6.9311 2.748535 10.62362 
1 1 1    4    5    3 o  589.210   6.3123  3477.69   74.374  3441.10  104.068  3515.88  106.329  586.049   8.8788  592.371   8.9749 -6.322021 12.62465 
1 1 1    4    5    4 o  752.796   9.9124  5694.21  140.490  5685.67  171.794  5711.46  244.108  752.647   11.413  752.945   16.210 -0.2981567 19.82471 
1 1 1    4    5    5 o  361.201   3.8849  1305.48   28.053  1284.88   39.001  1327.56   40.381  358.254   5.4432  364.148   5.5445 -5.893890 7.769834 
1 1 1    4    5    6 o  107.734   1.3516  114.517   2.8452  123.243   4.6103  109.150   3.6159  111.002   2.0767  104.467   1.7306 6.535576 2.703276 
1 1 1    4    5    7 o  403.920   5.6184  1634.38   44.316  1653.64   70.967  1622.07   56.739  405.701   8.7462  402.138   7.0547 3.563049 11.23677 
1 1 1    4    5    8 o  132.381   1.4997  174.299   3.9537  185.792   5.9310  165.108   5.3042  136.285   2.1760  128.477   2.0642 7.807922 2.999310 
1 1 1    4    5    9 o  261.062   2.8230  682.282   14.739  684.664   20.917  679.933   20.773  261.514   3.9992  260.610   3.9855 0.9041748 5.646045 
1 1 1    4    5   10 o  242.575   2.8372  590.455   13.687  603.650   18.520  574.575   20.318  245.583   3.7707  239.567   4.2405 6.015717 5.674496 
1 1 1    4    5   11 o  289.404   3.3674  840.495   19.380  859.524   26.221  817.584   28.771  293.041   4.4740  285.768   5.0340 7.273682 6.734839 
1 1 1    4    5   12 o   86.276   1.1756   73.505   2.0129   82.036   3.0904   67.219   2.6528   90.569   1.7061   81.983   1.6179 8.585449 2.351261 
1 1 1    4    5   13 o  382.630   4.4464  1466.69   33.695  1462.28   51.319  1470.03   44.674  382.087   6.7156  383.174   5.8294 -1.087524 8.892778 
1 1 1    4    5   14 f  266.924   4.5830  712.992   19.565  714.279   43.778  712.670   21.871  266.964   8.1992  266.885   4.0975 0.7894897E-01 9.166001 
1 1 1    4    5   15 o  244.830   3.1874  594.591   13.886  611.356   26.818  588.448   16.232  247.128   5.4259  242.532   3.3464 4.596451 6.374816 
1 1 1    4    5   16 o  210.581   2.4284  438.504   9.7370  460.214   16.719  427.361   11.978  214.467   3.8979  206.695   2.8975 7.771301 4.856851 
1 1 1    4    5   17 o  237.728   2.7145  563.059   12.407  574.152   20.710  556.849   15.496  239.528   4.3231  235.927   3.2840 3.600830 5.428998 
1 1 1    4    5   18 o  363.603   4.0484  1331.23   28.740  1290.46   45.549  1358.19   37.045  358.889   6.3458  368.316   5.0290 -9.427643 8.096895 
1 1 1    4    5   19 o  218.581   2.6548  467.019   11.178  518.769   18.913  439.236   13.857  227.650   4.1539  209.512   3.3070 18.13753 5.309537 
1 1 1    4    5   20 o  218.964   2.9121  477.287   11.378  486.169   21.825  473.973   13.333  220.294   4.9536  217.634   3.0631 2.660110 5.824123 
1 1 1    4    5   21 o  310.589   4.2758   0.0000   0.0000  ?   ?   966.130   26.560  ?   ?   310.589   4.2758      ?      ? 
1 1 1    4    5   22 o   94.684   1.5555   88.655   2.7846   92.872   4.8505   86.582   3.4008   96.335   2.5175   93.032   1.8278 3.303864 3.111036 
1 1 1    4    5   23 o  120.478   1.9595  145.667   4.4208  144.271   7.7417  146.342   5.3852  120.026   3.2250  120.930   2.2266 -0.9042664 3.918971 
1 1 1    4    5   24 o   46.401   2.1044   21.528   1.9292   21.768   2.9765   21.354   2.5333   46.618   3.1924   46.183   2.7426 0.4356537 4.208760 
1 1 1    4    5   25 o   78.314   1.7768   61.354   2.7781   56.422   3.8711   66.590   3.9891   75.069   2.5784   81.559   2.4455 -6.489182 3.553672 
1 1 1    4    5   26 o  162.393   1.9972  263.304   6.2425  267.257   10.382  261.065   7.8127  163.308   3.1786  161.477   2.4191 1.831665 3.994458 
1 1 1    4    5   27 o   55.338   2.2335   31.156   2.1703   29.737   4.1985   31.674   2.5353   54.432   3.8567   56.244   2.2538 -1.812389 4.466989 
1 1 1    4    5   28 o   86.409   1.8757   73.791   3.0451   77.760   5.3778   71.918   3.6945   88.068   3.0532   84.749   2.1797 3.319328 3.751381 
1 1 1    4    5   29 o   39.018   2.5967   14.674   1.9422   17.396   3.3594   13.308   2.3804   41.611   4.0367   36.424   3.2676 5.187065 5.193480 
1 1 1    4    5   30 o   92.582   1.6620   86.959   2.9909   81.030   4.7430   90.873   3.8537   89.906   2.6378   95.259   2.0227 -5.352669 3.324058 
1 1 1    4    5   31 o   83.950   1.6838   69.871   2.7322   73.551   4.5353   67.775   3.4231   85.644   2.6478   82.256   2.0808 3.388374 3.367559 
1 1 1    4    5   32 o   69.418   1.8977   48.042   2.5870   49.949   4.0992   46.780   3.3351   70.535   2.9058   68.301   2.4415 2.234711 3.795299 
1 1 1    4    5   33 o   93.191   1.7430   85.891   3.1861   93.548   5.1124   81.027   4.0741   96.511   2.6486   89.872   2.2666 6.638550 3.486055 
1 1 1    4    5   34 o   62.319   2.0578   38.938   2.5584   35.374   3.5100   42.979   3.7370   59.281   2.9605   65.357   2.8589 -6.076859 4.115567 
1 1 1    4    5   35 o   39.603   2.4158   15.872   1.9075   14.259   2.6604   17.579   2.7365   37.514   3.5459   41.691   3.2818 -4.177486 4.831516 
1 1 1    4    5   36 o   52.010   1.9656   27.259   2.0406   29.483   2.9917   25.324   2.7904   53.988   2.7707   50.031   2.7887 3.956470 3.931129 
1 1 1    4    5   37 o   22.760   4.5849   5.8721   2.2975   3.5093   3.4876   7.6836   3.0538   19.142   6.9918   26.377   5.9329 -7.234385 9.169794 
1 1 1    4    5   38 o   35.844   3.9734   14.883   2.5422   11.053   4.1686   17.151   3.2078   31.025   6.8988   40.663   3.9444 -9.638145 7.946820 
1 1 1    4    5   39 o   22.944   6.1644   5.7858   3.9143   6.8358   5.6241   4.7992   5.4514   24.122   8.8721   21.766   8.5608 2.355343 12.32890 
1 1 1    4    5   40 f   30.527   9.3414   0.0000   0.0000  ?   ?    12.546   6.2354  ?   ?    30.527   9.3414      ?      ? 
1 1 1    4    6    0 o  411.822   7.7121  1690.47   59.161  1734.22  105.191  1670.22   71.548  415.440   12.686  408.203   8.7728 0.000000 0.000000 
1 1 1    4    6    1 o  308.582   3.8282  952.906   23.625  948.551   33.233  957.356   33.592  307.870   5.3972  309.294   5.4305 -1.424194 7.656378 
1 1 1    4    6    2 o  175.312   1.9144  307.353   6.7116  304.368   9.3991  310.458   9.5870  174.444   2.6940  176.180   2.7208 -1.736191 3.828897 
1 1 1    4    6    3 o  125.485   1.4179  157.461   3.5580  155.957   4.9869  159.021   5.0779  124.875   1.9968  126.095   2.0135 -1.220627 2.835722 
1 1 1    4    6    4 o  306.874   3.5698  940.469   21.611  929.511   28.245  955.945   33.565  304.747   4.6342  309.000   5.4312 -4.253113 7.139577 
1 1 1    4    6    5 o  375.564   4.3578  1410.90   32.320  1428.28   49.962  1398.40   42.383  377.492   6.6176  373.636   5.6717 3.856323 8.715531 
1 1 1    4    6    6 o  417.701   4.4844  1749.00   37.463  1750.23   53.026  1747.77   52.934  417.847   6.3451  417.554   6.3386 0.2926941 8.968774 
1 1 1    4    6    7 o  334.630   4.1594  1121.83   27.831  1106.83   38.851  1137.64   39.887  332.338   5.8450  336.923   5.9193 -4.585327 8.318826 
1 1 1    4    6    8 o  265.908   2.8729  707.730   15.276  714.982   21.830  700.771   21.384  267.241   4.0844  264.575   4.0412 2.665924 5.745751 
1 1 1    4    6    9 o  333.086   3.5914  1111.44   23.925  1110.29   33.744  1112.60   33.926  332.914   5.0680  333.259   5.0901 -0.3441772 7.182887 
1 1 1    4    6   10 o  513.412   5.5131  2642.19   56.572  2702.98   81.833  2586.55   78.293  519.044   7.8831  507.779   7.7094 11.26471 11.02623 
1 1 1    4    6   11 o  123.176   1.8666  152.227   4.4928  149.580   7.1303  153.969   5.7858  122.282   2.9155  124.071   2.3317 -1.788986 3.733220 
1 1 1    4    6   12 o  212.931   2.8599  454.573   11.506  450.898   19.806  456.445   14.136  212.260   4.6654  213.603   3.3090 -1.343460 5.719763 
1 1 1    4    6   13 o  541.861   6.9085  2938.48   67.403  2963.35  127.050  2928.74   79.516  543.058   11.698  540.664   7.3535 2.394714 13.81699 
1 1 1    4    6   14 o  471.037   6.4063   0.0000   0.0000  ?   ?   2221.73   60.352  ?   ?   471.037   6.4063      ?      ? 
1 1 1    4    6   15 o  251.098   2.9711  627.711   14.660  647.750   23.150  614.296   18.941  254.412   4.5497  247.783   3.8221 6.629150 5.942124 
1 1 1    4    6   16 o  374.146   4.3938  1376.09   31.852  1503.11   52.950  1304.06   39.872  387.373   6.8345  360.919   5.5237 26.45465 8.787597 
1 1 1    4    6   17 o  203.553   2.3540  417.614   9.3603  399.573   14.759  429.752   12.106  199.837   3.6929  207.268   2.9205 -7.431091 4.708097 
1 1 1    4    6   18 o  248.818   2.9654  613.191   14.415  649.108   23.291  590.891   18.352  254.641   4.5732  242.995   3.7763 11.64653 5.930805 
1 1 1    4    6   19 o  250.807   2.8606  626.061   13.766  642.425   23.120  617.073   17.135  253.297   4.5639  248.318   3.4502 4.979370 5.721231 
1 1 1    4    6   20 o  252.648   2.8699  643.252   14.162  619.262   22.377  659.283   18.292  248.657   4.4995  256.640   3.5637 -7.983353 5.739778 
1 1 1    4    6   21 o  125.568   2.5985  146.749   4.8526  174.957   12.425  141.672   5.2713  132.137   4.7015  118.999   2.2148 13.13812 5.197034 
1 1 1    4    6   22 o  176.982   2.5073  312.350   8.2986  317.460   14.663  309.942   10.066  177.997   4.1189  175.967   2.8601 2.029999 5.014540 
1 1 1    4    6   23 o  141.731   2.0670  199.751   5.2218  204.151   10.042  198.120   6.1133  142.755   3.5172  140.708   2.1724 2.047379 4.134010 
1 1 1    4    6   24 o   91.228   1.7902   80.302   2.8486   89.500   5.7826   77.354   3.2734   94.531   3.0586   87.926   1.8614 6.605301 3.580473 
1 1 1    4    6   25 o   80.964   1.9111   65.861   2.8633   65.052   5.1230   66.229   3.4529   80.580   3.1789   81.347   2.1223 -0.7674713 3.822217 
1 1 1    4    6   26 f  187.526   2.2414  350.277   8.0527  359.779   13.572  345.114   10.004  189.422   3.5826  185.630   2.6946 3.791489 4.482796 
1 1 1    4    6   27 o   99.342   1.8587   98.612   3.2801   99.403   6.3200   98.320   3.8373   99.575   3.1735   99.110   1.9359 0.4654617 3.717363 
1 1 1    4    6   28 o   55.645   1.9216   30.531   2.0517   32.762   3.4796   29.342   2.5403   57.163   3.0436   54.126   2.3467 3.036808 3.843189 
1 1 1    4    6   29 o  119.476   1.7093  143.359   3.9482  141.555   6.4519  144.438   4.9920  118.847   2.7144  120.105   2.0782 -1.258400 3.418579 
1 1 1    4    6   30 f  117.456   2.0084  136.296   4.1392  142.658   8.2039  134.123   4.7941  119.189   3.4415  115.723   2.0714 3.465317 4.016821 
1 1 1    4    6   31 f  113.487   2.1706  126.457   4.7085  138.808   8.0911  120.132   5.7899  117.528   3.4422  109.446   2.6451 8.082191 4.341108 
1 1 1    4    6   32 o   71.818   1.8135   51.487   2.4921   52.620   4.2067   50.874   3.0934   72.391   2.9055   71.244   2.1710 1.146706 3.627007 
1 1 1    4    6   33 o   64.245   1.7327   41.357   2.2238   38.853   3.0719   44.115   3.2235   62.203   2.4692   66.286   2.4315 -4.083141 3.465439 
1 1 1    4    6   34 o   65.979   1.7570   43.606   2.3148   46.659   3.3854   40.925   3.1721   68.141   2.4841   63.817   2.4853 4.323952 3.513943 
1 1 1    4    6   35 o   65.363   1.7233   42.949   2.2514   44.941   3.2459   41.103   3.1254   66.823   2.4287   63.903   2.4454 2.920170 3.446587 
1 1 1    4    6   36 o   14.834   4.1208   1.4665   1.7956   1.8118   2.5609   1.1326   2.5184   15.396   5.9087   14.272   5.7457 1.123287 8.241685 
1 1 1    4    6   37 o   32.988   3.3741   11.347   2.2225   12.273   3.2054   10.489   3.0843   34.312   4.6710   31.664   4.8704 2.648726 6.748265 
1 1 1    4    6   38 o   35.356   3.5667   13.269   2.4819   13.246   3.2398   13.301   3.8611   35.506   4.5624   35.205   5.4838 0.3008842 7.133487 
1 1 1    4    6   39 o   19.144   5.5959   2.5082   3.1886   4.2198   6.0097   1.8376   3.7618   21.484   8.7897   16.805   6.9279 4.679022 11.19172 
1 1 1    4    6   40 o   71.007   3.7880   55.491   5.3733   56.100   7.4561   54.834   7.7503   71.590   5.2075   70.424   5.5026 1.166222 7.576031 
1 1 1    4    6   41 o   22.006   9.0002   0.0000   0.0000  ?   ?    6.0218   6.2987  ?   ?    22.006   9.0002      ?      ? 
1 1 1    4    7    0 o  468.921   7.1266  2205.74   66.762  2188.15   93.656  2223.91   95.194  467.025   10.037  470.818   10.120 0.000000 0.000000 
1 1 1    4    7    1 o  294.508   3.1712  867.282   18.667  848.812   25.846  887.424   26.990  291.235   4.4372  297.781   4.5318 -6.545654 6.342437 
1 1 1    4    7    2 o  117.387   1.3445  137.766   3.1558  135.459   4.4065  140.196   4.5218  116.378   1.8932  118.395   1.9096 -2.017197 2.688999 
1 1 1    4    7    3 o  134.922   1.6476  181.725   4.3828  184.231   6.8176  179.959   5.7219  135.711   2.5118  134.134   2.1329 1.577118 3.295230 
1 1 1    4    7    4 o  410.060   5.6932  1686.96   45.721  1691.20   72.447  1684.16   58.940  410.335   8.8278  409.784   7.1917 0.5516663 11.38636 
1 1 1    4    7    5 o  148.964   1.6549  220.846   4.9113  234.342   7.3481  209.949   6.6029  153.055   2.4005  144.873   2.2788 8.181946 3.309890 
1 1 1    4    7    6 f  184.187   2.0166  339.420   7.4285  339.278   10.503  339.562   10.508  184.148   2.8518  184.225   2.8520 -0.7701111E-01 4.033147 
1 1 1    4    7    7 o  210.841   2.6544  444.959   11.193  444.449   15.860  445.465   15.798  210.720   3.7634  210.962   3.7443 -0.2416687 5.308737 
1 1 1    4    7    8 o  210.676   2.8370  436.834   11.000  463.460   20.223  425.649   13.108  215.114   4.7006  206.239   3.1779 8.874527 5.674033 
1 1 1    4    7    9 o  165.557   1.8358  274.007   6.0758  268.217   8.4363  280.246   8.7576  163.742   2.5761  167.372   2.6162 -3.630402 3.671627 
1 1 1    4    7   10 o  210.740   2.4782  445.273   10.382  453.199   14.002  435.596   15.471  212.834   3.2894  208.646   3.7076 4.187988 4.956458 
1 1 1    4    7   11 o  444.271   5.5145  1977.68   48.988  2003.17   70.183  1953.46   68.410  447.055   7.8494  441.486   7.7477 5.569153 11.02904 
1 1 1    4    7   12 o  381.064   4.2360  1454.83   31.273  1450.53   50.968  1457.43   39.604  380.550   6.6966  381.577   5.1895 -1.027283 8.472064 
1 1 1    4    7   13 o  376.824   6.5826  1349.43   36.832  1537.91   93.489  1314.80   40.074  391.232   11.948  362.417   5.5287 28.81494 13.16520 
1 1 1    4    7   14 o  191.569   2.5611  360.576   8.6056  380.849   17.109  353.709   9.9569  195.089   4.3849  188.049   2.6474 7.040344 5.122119 
1 1 1    4    7   15 o  181.032   2.2051  328.271   7.9032  324.767   12.031  330.930   10.482  180.176   3.3386  181.887   2.8815 -1.711151 4.410142 
1 1 1    4    7   16 o  463.061   5.3981  2131.63   48.970  2232.84   78.304  2066.62   62.757  471.925   8.2962  454.198   6.9086 17.72699 10.79610 
1 1 1    4    7   17 o  169.817   2.0435  280.339   6.4879  311.195   11.700  266.640   7.7962  176.364   3.3171  163.270   2.3875 13.09377 4.086982 
1 1 1    4    7   18 o  162.463   3.1388  264.084   10.199  264.084   10.199  ?   ?   162.463   3.1388  ?   ?       ?      ? 
1 1 1    4    7   19 o  215.352   2.5045  459.399   10.279  479.679   17.594  448.890   12.665  218.897   4.0189  211.807   2.9898 7.090317 5.009016 
1 1 1    4    7   20 o  371.398   4.6289  1400.80   30.273  1348.42   58.428  1420.02   35.395  366.292   7.9757  376.504   4.7004 -10.21146 9.257710 
1 1 1    4    7   21 o  182.122   2.4951  326.936   7.9997  343.030   15.788  321.376   9.2791  185.036   4.2662  179.207   2.5889 5.828598 4.990263 
1 1 1    4    7   22 o  326.468   4.2357  1058.12   24.541  1097.69   47.669  1043.85   28.626  330.244   7.2173  322.691   4.4356 7.553192 8.471327 
1 1 1    4    7   23 o  182.597   2.4850  336.894   8.2506  327.082   15.156  341.027   9.8357  180.620   4.1955  184.573   2.6645 -3.952484 4.970093 
1 1 1    4    7   24 o  133.268   2.0161  165.551   4.2466  198.411   10.066  158.436   4.6838  140.702   3.5770  125.833   1.8611 14.86835 4.032196 
1 1 1    4    7   25 o  179.824   2.6966  321.805   9.3907  333.982   15.466  314.695   11.819  182.439   4.2387  177.209   3.3347 5.230728 5.393198 
1 1 1    4    7   26 o  153.995   1.9337  235.110   5.6692  245.352   9.7240  229.836   6.9777  156.473   3.1072  151.516   2.3026 4.956985 3.867435 
1 1 1    4    7   27 o   80.034   2.1175   0.0000   0.0000  ?   ?    64.127   3.3895  ?   ?    80.034   2.1175      ?      ? 
1 1 1    4    7   28 o  110.929   1.6550  123.239   3.5191  123.254   5.8863  123.230   4.3900  110.910   2.6536  110.948   1.9784 -0.3781128E-01 3.309956 
1 1 1    4    7   29 o   37.614   2.6910   13.679   1.9349   16.007   3.3622   12.526   2.3660   39.898   4.2135   35.330   3.3484 4.567703 5.381931 
1 1 1    4    7   30 o  110.236   1.6969  122.765   3.6314  117.485   5.8235  126.125   4.6452  108.252   2.6898  112.220   2.0697 -3.968056 3.393880 
1 1 1    4    7   31 o   68.963   2.3335   46.350   3.1095   53.255   5.2495   42.619   3.8594   72.768   3.6070   65.158   2.9616 7.610519 4.667056 
1 1 1    4    7   32 o   88.011   1.6940   77.286   2.8533   79.063   4.8156   76.325   3.5420   88.750   2.7130   87.272   2.0293 1.478310 3.387981 
1 1 1    4    7   33 o   81.114   1.9836   66.354   3.0410   65.603   5.2242   66.739   3.7399   80.690   3.2372   81.539   2.2934 -0.8489838 3.967268 
1 1 1    4    7   34 o   44.855   2.2194   20.327   1.9872   19.420   2.8550   21.179   2.7677   43.868   3.2541   45.841   3.0187 -1.973358 4.438705 
1 1 1    4    7   35 o   22.193   4.0279   5.2539   1.8333   6.8836   2.6504   3.7587   2.5387   25.357   5.3882   19.029   5.9887 6.328354 8.055856 
1 1 1    4    7   36 o   37.444   2.9837   14.578   2.2044   13.166   3.2923   15.725   2.9678   35.681   4.6136   39.207   3.7848 -3.526066 5.967410 
1 1 1    4    7   37 o   42.602   2.9452   18.462   2.4861   16.553   3.2558   21.132   3.8500   40.037   4.0660   45.168   4.2619 -5.130249 5.890366 
1 1 1    4    7   38 o   39.864   3.4851   16.902   2.7619   14.906   3.9097   18.891   3.9021   37.362   5.2321   42.365   4.6054 -5.002354 6.970279 
1 1 1    4    7   39 o   28.773   5.4394   10.462   3.1754   8.6839   5.3465   11.431   3.9469   26.174   8.7172   31.372   6.5084 -5.197758 10.87887 
1 1 1    4    7   40 o   26.060   6.5757   9.2675   4.3402   9.1123   6.1081   9.4257   6.1682   25.890   9.2729   26.230   9.3260 -0.3400688 13.15148 
1 1 1    4    8    0 f  231.820   3.5534  538.545   16.458  539.140   23.269  537.949   23.280  231.949   5.0212  231.692   5.0292 0.000000 0.000000 
1 1 1    4    8    1 o   71.291   1.0008   50.881   1.4255   52.960   2.0025   48.745   2.0298   72.770   1.3760   69.813   1.4537 2.956291 2.001625 
1 1 1    4    8    2 o  146.750   1.9000  215.180   5.5712  209.596   7.6818  221.377   8.0920  144.744   2.6536  148.755   2.7199 -4.010773 3.799908 
1 1 1    4    8    3 o  137.570   1.7954  189.188   4.9375  184.870   6.8543  193.844   7.1185  135.941   2.5211  139.200   2.5569 -3.259445 3.590784 
1 1 1    4    8    4 o  120.035   2.1136  144.476   4.1441  143.623   8.9972  144.706   4.6688  119.791   3.7554  120.280   1.9408 -0.4892426 4.227261 
1 1 1    4    8    5 o  230.722   2.6959  533.455   12.339  527.676   18.623  537.977   16.474  229.593   4.0557  231.851   3.5527 -2.258209 5.391704 
1 1 1    4    8    6 o  181.024   1.9855  327.828   7.1880  324.735   10.083  331.025   10.249  180.156   2.7985  181.892   2.8175 -1.735703 3.971099 
1 1 1    4    8    7 o  304.498   3.7908  928.991   23.084  922.241   32.436  935.919   32.860  303.379   5.3459  305.617   5.3760 -2.238129 7.581521 
1 1 1    4    8    8 o  293.576   3.8809  866.356   21.571  854.273   36.917  872.620   26.581  291.929   6.3230  295.222   4.5018 -3.292664 7.761856 
1 1 1    4    8    9 o  218.641   2.4736  475.927   10.385  486.775   17.399  469.923   12.943  220.550   3.9444  216.732   2.9860 3.817871 4.947169 
1 1 1    4    8   10 o  291.069   3.4037  844.282   19.489  867.994   30.643  828.174   25.256  294.464   5.2032  287.674   4.3897 6.790558 6.807499 
1 1 1    4    8   11 o  312.220   3.8930  975.836   24.308  980.766   34.577  971.019   34.181  312.999   5.5235  311.442   5.4875 1.556915 7.785958 
1 1 1    4    8   12 o  324.453   3.6202  1052.98   22.708  1056.32   37.261  1051.00   28.642  324.825   5.7355  324.082   4.4190 0.7438354 7.240382 
1 1 1    4    8   13 o  289.132   4.8543  837.394   20.915  837.055   51.227  837.461   22.911  288.948   8.8644  289.315   3.9595 -0.3668213 9.708562 
1 1 1    4    8   14 o  260.755   3.4953  677.652   17.043  688.672   30.121  672.462   20.670  262.267   5.7425  259.243   3.9866 3.023621 6.990614 
1 1 1    4    8   15 o  237.217   2.8169  562.525   13.194  566.271   20.381  559.822   17.311  237.886   4.2837  236.548   3.6591 1.337128 5.633762 
1 1 1    4    8   16 o  194.574   2.3698  379.705   9.1416  371.315   13.792  386.279   12.208  192.646   3.5797  196.502   3.1064 -3.855850 4.739628 
1 1 1    4    8   17 o  188.013   2.2180  348.104   7.8905  370.605   13.772  337.107   9.6274  192.451   3.5780  183.574   2.6222 8.876953 4.435960 
1 1 1    4    8   18 o  268.327   3.6492  702.650   17.809  765.450   33.622  678.162   20.995  276.364   6.0829  260.290   4.0331 16.07446 7.298490 
1 1 1    4    8   19 o  459.123   5.8199  2059.42   44.355  2225.34   96.021  2014.41   50.011  469.937   10.216  448.310   5.5777 21.62747 11.63976 
1 1 1    4    8   20 o   78.292   2.5046   68.155   2.6371   52.500   6.8231   70.904   2.8593   72.390   4.7127   84.195   1.6980 -11.80443 5.009272 
1 1 1    4    8   21 o  203.787   2.6896  405.677   9.1226  434.647   19.649  397.716   10.300  208.221   4.7183  199.353   2.5834 8.867752 5.379221 
1 1 1    4    8   22 o  123.553   1.8899  151.880   3.9345  154.518   8.2259  151.098   4.4802  124.213   3.3112  122.894   1.8228 1.318878 3.779773 
1 1 1    4    8   23 o  101.023   1.7971   99.691   3.1490  107.131   6.3932   97.308   3.6184  103.428   3.0907   98.619   1.8345 4.808571 3.594131 
1 1 1    4    8   24 o  150.935   2.1381  219.658   5.3086  243.344   11.713  213.535   5.9553  155.797   3.7592  146.074   2.0385 9.723251 4.276275 
1 1 1    4    8   25 o  127.423   2.0600  153.867   4.6385  181.529   9.3382  144.807   5.3445  134.570   3.4696  120.276   2.2218 14.29373 4.120033 
1 1 1    4    8   26 o  125.443   1.7085  157.245   4.1028  158.702   6.8981  156.447   5.1037  125.867   2.7402  125.018   2.0412 0.8489380 3.416913 
1 1 1    4    8   27 o   74.289   1.9161   56.612   2.6623   51.452   4.5641   59.274   3.2776   71.634   3.1857   76.944   2.1299 -5.309219 3.832113 
1 1 1    4    8   28 o  150.854   2.2298  223.109   5.8754  238.701   11.788  217.956   6.7772  154.183   3.8226  147.524   2.2970 6.659470 4.459671 
1 1 1    4    8   29 o   81.549   1.7545   66.638   2.8229   66.640   4.3652   66.636   3.7009   81.536   2.6769   81.561   2.2688 -0.2477264E-01 3.508994 
1 1 1    4    8   30 o   70.766   1.7723   49.198   2.3753   53.246   4.1520   47.230   2.8959   72.863   2.8492   68.669   2.1086 4.194427 3.544592 
1 1 1    4    8   31 o  136.593   2.2397  169.570   5.2288  222.903   11.312  155.080   5.8964  148.813   3.8009  124.373   2.3705 24.43973 4.479494 
1 1 1    4    8   32 o  124.338   1.7782  152.859   4.2001  162.296   7.2648  148.121   5.1475  127.117   2.8575  121.559   2.1173 5.558655 3.556459 
1 1 1    4    8   33 o   97.858   1.9442   93.528   3.5128  103.461   6.4770   89.389   4.1811  101.339   3.1957   94.377   2.2151 6.961853 3.888353 
1 1 1    4    8   34 o   60.258   1.8218   36.530   2.1939   36.758   3.1702   36.320   3.0392   60.431   2.6230   60.084   2.5291 0.3475647 3.643688 
1 1 1    4    8   35 o   68.887   1.7896   47.814   2.4515   47.608   3.2925   48.070   3.6723   68.750   2.3946   69.025   2.6601 -0.2753372 3.579148 
1 1 1    4    8   36 o   49.806   2.3252   25.327   2.3038   22.312   3.2512   28.367   3.2651   46.769   3.4758   52.843   3.0894 -6.074451 4.650312 
1 1 1    4    8   37 o   34.575   3.8544   13.354   2.4842   16.225   3.3455   9.8235   3.7090   39.552   4.2293   29.597   6.4452 9.954557 7.708895 
1 1 1    4    8   38 o   36.683   3.7916   14.424   2.7762   15.678   3.9934   13.251   3.8621   38.292   5.2145   35.074   5.5057 3.217873 7.583112 
1 1 1    4    8   39 o   21.793   5.6901   5.3012   3.1648   5.7545   5.4757   5.0737   3.8782   22.533   8.6423   21.053   7.4039 1.479809 11.38012 
1 1 1    4    8   40 o   19.669   5.9481   2.8366   4.2029   4.5958   5.9770   1.1159   5.9112   21.100   8.7192   18.238   8.0930 2.862080 11.89627 
1 1 1    4    9    0 o  289.219   6.2402  838.646   36.058  838.646   36.058  ?   ?   289.219   6.2402  ?   ?  0.000000 0.000000 
1 1 1    4    9    1 o  318.332   4.2279  997.862   24.784  1060.87   45.533  971.334   29.545  325.217   7.0003  311.446   4.7431 13.77182 8.455892 
1 1 1    4    9    2 o  197.808   2.4996  391.329   9.8838  383.907   13.719  399.339   14.252  195.861   3.5022  199.755   3.5674 -3.894684 4.999159 
1 1 1    4    9    3 o  152.063   2.1862  231.191   6.5120  232.260   10.319  230.484   8.3946  152.345   3.3868  151.780   2.7654 0.5650330 4.372392 
1 1 1    4    9    4 o  284.623   3.5532  809.687   20.193  840.839   29.614  782.616   27.605  289.721   5.1107  279.526   4.9379 10.19449 7.106472 
1 1 1    4    9    5 o  268.347   2.8965  720.942   15.545  718.985   21.939  722.916   22.029  267.981   4.0934  268.713   4.0991 -0.7311096 5.792916 
1 1 1    4    9    6 o  276.390   3.4485  763.295   19.025  793.669   27.981  737.178   25.946  281.482   4.9702  271.297   4.7819 10.18518 6.897093 
1 1 1    4    9    7 o  163.827   1.9664  267.915   6.3395  271.830   9.9262  265.217   8.2386  164.829   3.0110  162.825   2.5299 2.004623 3.932779 
1 1 1    4    9    8 o  435.904   4.8280  1910.42   40.946  1877.07   65.753  1931.55   52.332  432.674   7.5984  439.134   5.9585 -6.459747 9.656075 
1 1 1    4    9    9 o  271.690   3.1694  740.610   17.105  721.625   25.549  756.033   23.027  268.513   4.7576  274.867   4.1888 -6.354156 6.338804 
1 1 1    4    9   10 o  400.432   4.6661  1596.97   36.718  1653.51   58.014  1559.18   47.426  406.258   7.1400  394.606   6.0093 11.65179 9.332283 
1 1 1    4    9   11 o  379.910   5.7947  1444.02   43.963  1494.52   64.338  1399.78   60.213  386.114   8.3314  373.705   8.0563 12.40887 11.58949 
1 1 1    4    9   12 o  183.729   2.4453  336.276   8.0049  340.814   15.374  334.588   9.3761  184.559   4.1650  182.898   2.5632 1.661469 4.890536 
1 1 1    4    9   13 o  382.479   4.8828  1474.02   33.960  1444.50   62.526  1486.37   40.446  379.611   8.2355  385.347   5.2480 -5.735870 9.765532 
1 1 1    4    9   14 o  568.670   6.3325  3218.74   68.986  3328.40  116.469  3159.48   85.621  575.846   10.113  561.495   7.6244 14.35089 12.66494 
1 1 1    4    9   15 o  253.683   3.3229  633.953   14.851  665.501   29.281  623.026   17.232  257.817   5.6786  249.549   3.4526 8.268188 6.645872 
1 1 1    4    9   16 o  232.233   3.1700  532.685   13.597  558.263   24.768  521.651   16.268  236.133   5.2444  228.333   3.5624 7.799820 6.339922 
1 1 1    4    9   17 o  266.723   3.4497  717.064   16.737  700.870   30.780  723.863   19.944  264.499   5.8185  268.948   3.7078 -4.448883 6.899447 
1 1 1    4    9   18 o  200.023   2.6672  405.567   9.7560  387.766   17.678  413.364   11.699  196.788   4.4915  203.258   2.8779 -6.470383 5.334410 
1 1 1    4    9   19 o  169.631   2.3303  279.098   6.4990  303.728   14.293  272.679   7.2968  174.164   4.1034  165.099   2.2098 9.065292 4.660644 
1 1 1    4    9   20 o   96.756   2.3365   92.877   2.9663   94.832   8.5112   92.607   3.1648   97.293   4.3740   96.220   1.6445 1.072449 4.672984 
1 1 1    4    9   21 o  229.887   2.9367   0.0000   0.0000  ?   ?   529.016   13.502  ?   ?   229.887   2.9367      ?      ? 
1 1 1    4    9   22 o  286.547   3.7069  796.281   17.450  874.093   38.472  776.125   19.580  294.750   6.5263  278.343   3.5173 16.40741 7.413748 
1 1 1    4    9   23 o  183.806   2.6020  337.230   8.9248  342.421   15.830  334.811   10.806  184.766   4.2838  182.846   2.9549 1.919540 5.204095 
1 1 1    4    9   24 o  186.871   2.5475  348.886   8.5181  352.627   16.233  347.465   10.007  187.462   4.3296  186.281   2.6859 1.180771 5.095026 
1 1 1    4    9   25 o   57.634   2.0838   32.108   2.0273   35.477   4.3106   31.150   2.2972   59.481   3.6235   55.788   2.0589 3.693165 4.167601 
1 1 1    4    9   26 o   85.049   1.5946   71.862   2.5731   74.197   4.4346   70.676   3.1593   86.066   2.5763   84.032   1.8798 2.034096 3.189166 
1 1 1    4    9   27 o   80.894   1.7082   65.870   2.6862   64.131   4.3127   66.973   3.4336   80.001   2.6954   81.787   2.0991 -1.786301 3.416352 
1 1 1    4    9   28 o  104.250   1.6442  106.729   3.2408  115.285   5.6824  102.604   3.9454  107.263   2.6488  101.238   1.9486 6.024399 3.288346 
1 1 1    4    9   29 o  115.623   1.7814  132.814   4.0351  139.668   6.4579  128.424   5.1681  118.026   2.7358  113.220   2.2823 4.805336 3.562804 
1 1 1    4    9   30 o  130.781   2.1568  164.962   5.0765  187.015   9.8372  156.957   5.9267  136.413   3.6057  125.148   2.3679 11.26566 4.313658 
1 1 1    4    9   31 o  123.232   1.7768  152.041   4.2030  153.244   7.0204  151.369   5.2474  123.562   2.8408  122.903   2.1348 0.6588516 3.553533 
1 1 1    4    9   32 f  111.463   1.7225  123.062   3.6430  129.708   6.3063  119.734   4.4630  113.635   2.7748  109.290   2.0418 4.345055 3.445068 
1 1 1    4    9   33 o  115.105   1.7446  134.020   3.8743  129.435   6.3240  136.776   4.9020  113.447   2.7872  116.763   2.0991 -3.315964 3.489239 
1 1 1    4    9   34 o   69.616   1.8396   48.721   2.5119   49.186   3.9682   48.410   3.2447   69.847   2.8406   69.385   2.3382 0.4621353 3.679180 
1 1 1    4    9   35 o   45.643   2.3184   21.226   2.1043   22.021   2.8620   20.291   3.1046   46.619   3.0696   44.668   3.4752 1.951092 4.636750 
1 1 1    4    9   36 o   18.438   4.6309   3.0115   2.4139  -0.8390   3.9387   5.3277   3.0548   14.864   6.5999   22.012   6.4979 -7.147717 9.261762 
1 1 1    4    9   37 o   27.598   4.4314   8.5729   2.3840   8.5631   3.2130   8.5848   3.5558   27.702   5.9698   27.494   6.5506 0.2072525 8.862759 
1 1 1    4    9   38 o   24.696   5.2273   7.1788   2.7987   6.2002   3.9566   8.1588   3.9594   23.111   7.4984   26.281   7.2850 -3.169458 10.45453 
1 1 1    4    9   39 o   29.593   5.3891   11.191   3.2245   8.7542   5.3261   12.601   4.0512   26.166   8.7005   33.019   6.3617 -6.852737 10.77825 
1 1 1    4    9   40 o   29.263   9.3114   11.990   6.1228   11.990   6.1228  ?   ?    29.263   9.3114  ?   ?       ?      ? 
1 1 1    4   10    0 o   83.992   1.5041   70.680   2.5227   71.770   3.5972   69.624   3.5389   84.631   2.1282   83.354   2.1259 0.000000 0.000000 
1 1 1    4   10    1 o  196.288   2.3215  384.173   8.9694  393.342   14.063  377.885   11.646  198.243   3.5468  194.333   2.9963 3.910202 4.643052 
1 1 1    4   10    2 o  137.730   2.0236  188.677   5.4242  194.625   8.8088  185.045   6.8841  139.460   3.1582  136.001   2.5309 3.458908 4.047171 
1 1 1    4   10    3 f  418.173   7.3630  1771.84   53.736  1782.29   62.415  1741.89  105.639  421.355   7.4064  414.990   12.728 6.365662 14.72600 
1 1 1    4   10    4 o  339.033   5.9747  1158.98   35.243  1163.03   40.837  1147.19   69.765  340.608   5.9948  337.458   10.337 3.150879 11.94942 
1 1 1    4   10    5 o  308.396   3.4304  954.767   20.551  942.757   33.182  962.240   26.175  306.764   5.4085  310.028   4.2213 -3.263824 6.860836 
1 1 1    4   10    6 o  235.152   3.1433  551.061   13.799  560.433   24.468  546.690   16.710  236.568   5.1715  233.736   3.5746 2.832901 6.286623 
1 1 1    4   10    7 o  334.039   3.9052  1106.11   25.491  1168.67   41.141  1067.12   32.476  341.586   6.0221  326.491   4.9735 15.09433 7.810329 
1 1 1    4   10    8 o  159.982   1.9409  255.670   6.1130  257.974   9.5463  254.069   7.9587  160.589   2.9723  159.376   2.4968 1.212158 3.881840 
1 1 1    4   10    9 o  401.792   4.9890  1616.56   40.077  1643.24   57.613  1591.55   55.786  404.997   7.1128  398.588   6.9979 6.408783 9.978079 
1 1 1    4   10   10 o  279.103   3.1397  770.935   16.698  807.527   28.613  752.036   20.562  284.042   5.0367  274.164   3.7500 9.877716 6.279406 
1 1 1    4   10   11 o  515.624   5.7206  2661.70   57.011  2674.95   93.639  2653.90   71.865  516.501   9.0647  514.747   6.9806 1.753967 11.44110 
1 1 1    4   10   12 o  228.080   3.8958  517.058   13.072  526.213   32.683  515.314   14.263  229.194   7.1300  226.967   3.1421 2.226929 7.791590 
1 1 1    4   10   13 o  469.230   7.9064  2183.35   54.077  2254.10  137.101  2170.32   58.848  472.938   14.495  465.522   6.3206 7.415710 15.81273 
1 1 1    4   10   14 o  311.791   3.9133  971.467   21.019  976.667   42.427  969.776   24.197  312.255   6.7936  311.327   3.8860 0.9279175 7.826509 
1 1 1    4   10   15 o  217.080   2.7872  474.055   10.486  466.492   20.865  476.611   12.129  215.880   4.8326  218.279   2.7784 -2.399094 5.574354 
1 1 1    4   10   16 o  169.710   2.4168  291.295   7.7900  278.066   13.133  298.477   9.6763  166.689   3.9392  172.731   2.8010 -6.042221 4.833524 
1 1 1    4   10   17 o  328.334   4.2633  1062.74   24.632  1117.56   48.664  1043.85   28.561  333.770   7.2901  322.898   4.4226 10.87146 8.526685 
1 1 1    4   10   18 o  169.244   2.3237  278.784   6.4819  300.660   14.177  273.003   7.2883  173.289   4.0905  165.199   2.2059 8.090866 4.647415 
1 1 1    4   10   19 o  206.422   2.7499  433.292   10.392  409.897   18.738  443.685   12.489  202.282   4.6316  210.563   2.9657 -8.280670 5.499749 
1 1 1    4   10   20 o  179.405   2.4945  308.823   7.5975  348.032   16.095  297.582   8.6180  186.364   4.3182  172.446   2.4988 13.91763 4.989040 
1 1 1    4   10   21 o  168.130   3.0736  283.773   7.0320  282.834   19.209  283.918   7.5565  167.816   5.7234  168.443   2.2430 -0.6268768 6.147189 
1 1 1    4   10   22 o  203.727   2.6912  408.637   9.1965  429.441   19.500  402.686   10.429  206.886   4.7127  200.569   2.5999 6.317139 5.382305 
1 1 1    4   10   23 o  179.568   2.5120  309.765   7.6693  348.847   16.207  298.488   8.7057  186.464   4.3459  172.671   2.5209 13.79288 5.024093 
1 1 1    4   10   24 o   42.960   2.6679   18.286   2.1055   19.062   3.8666   17.958   2.5103   43.578   4.4365   42.342   2.9644 1.235943 5.335721 
1 1 1    4   10   25 o  117.625   1.8810  130.153   3.5691  153.080   8.1978  124.791   3.9646  123.578   3.3169  111.672   1.7751 11.90621 3.761998 
1 1 1    4   10   26 o   78.551   1.7992   59.147   2.4967   67.500   4.9942   56.363   2.8828   82.062   3.0429   75.040   1.9209 7.021629 3.598471 
1 1 1    4   10   27 o  128.998   1.7622  164.283   4.3033  174.098   7.4950  159.455   5.2560  131.797   2.8434  126.199   2.0824 5.597946 3.524383 
1 1 1    4   10   28 o  110.767   1.9383  119.105   3.7029  130.665   7.6166  115.527   4.2374  114.115   3.3372  107.420   1.9724 6.695145 3.876517 
1 1 1    4   10   29 o   90.629   1.6678   81.187   2.8673   85.770   4.9690   78.899   3.5108   92.494   2.6861   88.764   1.9776 3.730095 3.335609 
1 1 1    4   10   30 o  214.558   3.1895  459.006   13.182  483.845   22.061  445.213   16.439  218.793   5.0416  210.323   3.9080 8.470001 6.378918 
1 1 1    4   10   31 o   28.990   3.6918   8.0502   2.0256   11.123   3.4888   6.4876   2.4878   33.127   5.2658   24.853   5.1757 8.273430 7.383543 
1 1 1    4   10   32 o   98.720   1.6733   95.557   3.1209  104.675   5.4961   91.218   3.7914  102.060   2.6926   95.380   1.9875 6.679794 3.346672 
1 1 1    4   10   33 o   59.315   2.0349   36.465   2.2535   32.317   3.8447   38.635   2.7814   56.593   3.3968   62.036   2.2417 -5.442387 4.069844 
1 1 1    4   10   34 o   45.493   2.5766   20.975   2.0975   21.029   3.9811   20.954   2.4678   45.390   4.3854   45.596   2.7061 -0.2058182 5.153176 
1 1 1    4   10   35 o   62.775   1.8893   39.830   2.3485   39.782   3.1103   39.893   3.5821   62.779   2.4772   62.771   2.8533 0.8235931E-02 3.778601 
1 1 1    4   10   36 o   47.213   2.9369   22.783   2.7046   24.154   4.3846   21.941   3.4362   48.196   4.5487   46.230   3.7164 1.965736 5.873889 
1 1 1    4   10   37 o   25.330   4.4325   7.1578   2.2592   9.2955   3.3530   5.3804   3.0574   28.817   6.0142   21.843   6.5129 6.974640 8.864987 
1 1 1    4   10   38 o   34.835   5.3038   14.007   3.3933   13.175   4.1034   15.807   6.0346   34.053   6.2591   35.617   8.5641 -1.563698 10.60756 
1 1 1    4   10   39 o   16.998   5.2714   0.2829   3.2904   2.7036   5.5563  -1.0245   4.0834   19.524   8.2548   14.472   6.5582 5.052436 10.54284 
1 1 1    4   10   40 o   39.497   5.8226   20.275   4.5252   22.982   6.2891   17.368   6.5161   43.542   7.2219   35.453   9.1353 8.089390 11.64511 
1 1 1    4   11    0 o  250.764   4.4805  627.046   19.154  638.183   39.263  623.568   21.942  252.010   7.8064  249.518   4.4000 0.000000 0.000000 
1 1 1    4   11    1 o  150.300   2.6926  232.377   6.6226  215.243   14.081  237.243   7.5044  146.602   4.8024  153.997   2.4365 -7.395416 5.385177 
1 1 1    4   11    2 o  171.861   2.4646  297.604   8.3925  278.305   12.514  313.381   11.314  166.752   3.7522  176.969   3.1967 -10.21771 4.929264 
1 1 1    4   11    3 o  241.172   3.3916  584.021   16.086  573.385   25.029  591.507   20.997  239.266   5.2304  243.079   4.3189 -3.812378 6.783105 
1 1 1    4   11    4 o  303.109   4.2268  921.640   25.131  914.240   39.531  926.660   32.557  302.031   6.5442  304.186   5.3515 -2.155609 8.453698 
1 1 1    4   11    5 o  191.168   2.7319  364.685   10.163  370.064   16.445  361.360   12.928  192.291   4.2761  190.045   3.4013 2.245804 5.463861 
1 1 1    4   11    6 o  236.283   3.1715  551.672   13.825  576.994   25.224  540.800   16.528  240.073   5.2534  232.492   3.5546 7.581619 6.343007 
1 1 1    4   11    7 o  329.933   4.3195  1105.66   27.498  1027.86   44.401  1154.08   35.024  320.316   6.9307  339.550   5.1574 -19.23306 8.639065 
1 1 1    4   11    8 o  186.077   2.6703  346.186   9.6629  347.450   15.622  345.402   12.298  186.341   4.1917  185.813   3.3092 0.5276337 5.340529 
1 1 1    4   11    9 o  169.032   2.2829  285.291   6.8750  286.994   13.181  284.654   8.0578  169.364   3.8915  168.700   2.3882 0.6637573 4.565857 
1 1 1    4   11   10 o  427.267   5.3590  1794.81   38.568  1892.77   81.367  1766.43   43.801  434.434   9.3647  420.101   5.2132 14.33282 10.71797 
1 1 1    4   11   11 o  111.225   1.7195  123.579   3.1197  124.006   6.8020  123.465   3.5107  111.340   3.0546  111.110   1.5798 0.2301407 3.438960 
1 1 1    4   11   12 o  318.267   4.0985  1007.74   23.323  1028.62   44.615  999.891   27.359  320.433   6.9616  316.101   4.3275 4.331818 8.197067 
1 1 1    4   11   13 o  310.433   5.2670  954.318   23.833  982.213   60.423  949.178   25.936  312.876   9.6560  307.989   4.2105 4.887665 10.53408 
1 1 1    4   11   14 o  356.679   4.4912  1253.45   27.030  1313.07   56.794  1236.00   30.734  361.923   7.8462  351.435   4.3726 10.48834 8.982334 
1 1 1    4   11   15 o  250.708   3.1806  634.276   13.914  618.609   27.340  639.751   16.163  248.543   5.5001  252.873   3.1959 -4.329926 6.361249 
1 1 1    4   11   16 f  196.412   2.7507  379.036   9.8946  403.623   18.364  368.978   11.745  200.786   4.5731  192.038   3.0581 8.748154 5.501386 
1 1 1    4   11   17 o  218.497   2.8371  473.673   10.528  486.004   21.807  469.926   12.022  220.272   4.9501  216.721   2.7735 3.551041 5.674125 
1 1 1    4   11   18 o  275.573   3.4964  762.946   16.664  756.693   33.320  765.032   19.244  274.685   6.0651  276.461   3.4803 -1.775787 6.992725 
1 1 1    4   11   19 o  153.652   2.8479  239.998   6.5335  231.165   15.814  241.816   7.1744  151.841   5.2074  155.464   2.3074 -3.623093 5.695701 
1 1 1    4   11   20 f  108.999   1.8571   0.0000   0.0000  ?   ?   118.855   4.0484  ?   ?   108.999   1.8571      ?      ? 
1 1 1    4   11   21 o  231.904   4.0133  534.866   12.656  547.699   34.812  532.911   13.585  233.103   7.4672  230.706   2.9443 2.396881 8.026674 
1 1 1    4   11   22 o   91.974   1.7347   85.771   2.6639   82.682   5.5657   86.689   3.0339   90.860   3.0628   93.087   1.6296 -2.226372 3.469342 
1 1 1    4   11   23 o  124.064   1.9520  150.628   4.1976  161.177   8.5223  147.250   4.8232  126.825   3.3599  121.303   1.9881 5.522301 3.903989 
1 1 1    4   11   24 o   43.220   2.4726   17.115   1.8503   22.028   3.9107   15.697   2.1002   46.850   4.1736   39.591   2.6524 7.258747 4.945120 
1 1 1    4   11   25 o   93.667   1.8109   85.093   2.7331   92.615   6.1773   83.262   3.0476   96.117   3.2134   91.217   1.6705 4.900093 3.621716 
1 1 1    4   11   26 o  103.393   2.5012  107.166   4.3557  107.430   9.0740  107.088   4.9651  103.382   4.3885  103.404   2.4008 -0.2124786E-01 5.002338 
1 1 1    4   11   27 o   86.714   1.6150   75.818   2.6588   73.649   4.5070   76.976   3.2928   85.735   2.6284   87.692   1.8775 -1.956879 3.230072 
1 1 1    4   11   28 o   72.159   1.6917   53.722   2.3535   45.271   3.6840   59.550   3.0592   67.200   2.7411   77.118   1.9834 -9.918617 3.383460 
1 1 1    4   11   29 o  117.837   1.7422  137.801   3.8920  143.383   6.7300  134.996   4.7707  119.573   2.8142  116.100   2.0545 3.473007 3.484371 
1 1 1    4   11   30 o  129.253   2.2575  168.393   5.6829  165.332   9.0975  170.351   7.2774  128.217   3.5477  130.289   2.7928 -2.071884 4.515045 
1 1 1    4   11   31 o  142.779   1.8913  204.747   5.2008  204.191   8.5970  205.068   6.5315  142.553   3.0154  143.005   2.2837 -0.4517059 3.782535 
1 1 1    4   11   32 o   57.056   2.4674   32.683   2.6971   33.407   4.5381   32.287   3.3536   57.472   3.9481   56.640   2.9604 0.8314514 4.934749 
1 1 1    4   11   33 o   55.016   2.0556   30.087   2.1573   31.850   3.6944   29.175   2.6574   56.164   3.2889   53.867   2.4667 2.297024 4.111139 
1 1 1    4   11   34 o   74.078   1.9793   55.365   2.6214   55.423   4.9845   55.343   3.0820   73.952   3.3701   74.204   2.0767 -0.2514038 3.958561 
1 1 1    4   11   35 o   31.300   3.6801   10.390   2.2400   9.1739   3.1642   11.611   3.1714   29.124   5.6333   33.475   4.7370 -4.350924 7.360264 
1 1 1    4   11   36 o   41.452   4.5546   19.757   3.4584   23.795   4.5560   14.266   5.3126   47.720   4.7737   35.185   7.7582 12.53529 9.109193 
1 1 1    4   11   37 o   44.465   3.4463   20.848   3.0436   17.740   4.1769   24.366   4.4442   40.820   5.1162   48.111   4.6188 -7.290554 6.892622 
1 1 1    4   11   38 o   52.435   2.9808   28.991   3.1216   27.022   4.3662   31.051   4.4648   50.546   4.3190   54.324   4.1094 -3.777580 5.961652 
1 1 1    4   11   39 o   51.226   3.7368   27.221   3.5963   34.083   6.5289   24.232   4.3089   54.969   5.9388   47.484   4.5371 7.484497 7.473590 
1 1 1    4   11   40 o   26.869   5.8878   9.7693   3.3568   10.596   5.9764   9.3883   4.0573   26.792   9.2131   26.947   7.3337 -0.1549873 11.77561 
1 1 1    4   12    0 o  209.646   3.7190   0.0000   0.0000  ?   ?   440.072   15.583  ?   ?   209.646   3.7190 0.000000 0.000000 
1 1 1    4   12    1 o  243.515   4.2960   0.0000   0.0000  ?   ?   593.498   20.923  ?   ?   243.515   4.2960      ?      ? 
1 1 1    4   12    2 o  203.550   2.7700  406.466   10.306  434.583   19.212  395.106   12.211  208.369   4.6101  198.731   3.0723 9.637360 5.540034 
1 1 1    4   12    3 o  417.191   5.8006  1743.22   47.317  1755.61   75.421  1735.18   60.762  418.291   9.0153  416.092   7.3015 2.199158 11.60120 
1 1 1    4   12    4 o  507.407   7.0432  2585.35   70.036  2581.12  110.643  2588.17   90.468  506.864   10.914  507.951   8.9052 -1.087158 14.08645 
1 1 1    4   12    5 o  353.069   4.9177  1248.40   33.993  1250.93   53.915  1246.72   43.794  353.302   7.6301  352.836   6.2060 0.4659729 9.835299 
1 1 1    4   12    6 f  254.918   3.2946  646.752   14.976  658.280   28.755  642.461   17.544  256.423   5.6069  253.413   3.4615 3.010208 6.589296 
1 1 1    4   12    7 o  252.832   3.2064  630.103   13.671  657.641   28.729  622.042   15.544  256.300   5.6046  249.364   3.1167 6.935791 6.412845 
1 1 1    4   12    8 o  226.177   2.9290  518.165   12.084  496.390   22.003  527.569   14.460  222.704   4.9401  229.649   3.1484 -6.945190 5.858027 
1 1 1    4   12    9 f  367.347   4.5429  1370.97   29.500  1308.92   56.496  1394.23   34.590  361.430   7.8156  373.263   4.6334 -11.83328 9.085851 
1 1 1    4   12   10 f  449.466   5.7161  2030.40   46.567  2011.28   86.440  2038.22   55.273  447.757   9.6526  451.176   6.1254 -3.419159 11.43211 
1 1 1    4   12   11 o  219.416   3.8259  463.350   11.729  508.372   31.800  456.261   12.618  225.263   7.0585  213.568   2.9542 11.69496 7.651783 
1 1 1    4   12   12 o  518.671   7.8967  2702.03   81.908  2721.16  116.786  2683.51  114.907  520.467   11.219  516.875   11.116 3.592102 15.79335 
1 1 1    4   12   13 o  368.758   6.3078  1372.39   37.391  1349.90   82.682  1378.17   41.923  366.508   11.280  371.008   5.6499 -4.500305 12.61563 
1 1 1    4   12   14 o  190.143   2.6046  351.414   8.5322  382.216   17.550  341.880   9.7638  195.415   4.4904  184.871   2.6407 10.54356 5.209298 
1 1 1    4   12   15 o  168.199   2.2940  283.828   6.5629  281.621   13.454  284.518   7.5181  167.743   4.0104  168.654   2.2288 -0.9109192 4.588101 
1 1 1    4   12   16 o  332.099   4.4339  1102.02   27.559  1116.02   48.574  1095.37   33.467  333.504   7.2823  330.694   5.0601 2.810059 8.867769 
1 1 1    4   12   17 o  207.032   2.7886  422.439   10.126  443.075   20.097  415.417   11.723  210.310   4.7780  203.753   2.8769 6.556793 5.577218 
1 1 1    4   12   18 o  250.820   3.2407  614.840   13.528  658.191   29.133  602.924   15.274  256.198   5.6857  245.443   3.1116 10.75424 6.481416 
1 1 1    4   12   19 o  237.713   4.1046  563.575   14.342  572.638   35.855  561.848   15.649  238.539   7.5155  236.887   3.3030 1.651611 8.209275 
1 1 1    4   12   20 o   83.113   1.8119   62.976   2.3141   79.090   5.7489   59.860   2.5279   88.870   3.2345   77.355   1.6340 11.51475 3.623752 
1 1 1    4   12   21 o  230.475   4.0073  523.209   12.397  548.146   34.819  519.589   13.266  233.149   7.4670  227.800   2.9118 5.349762 8.014701 
1 1 1    4   12   22 o   92.436   1.7590   85.521   2.6804   85.564   5.7549   85.509   3.0290   92.422   3.1134   92.449   1.6382 -0.2732849E-01 3.518077 
1 1 1    4   12   23 o   90.585   1.8102   80.994   2.7985   84.401   5.7775   79.949   3.1988   91.783   3.1474   89.387   1.7893 2.396477 3.620418 
1 1 1    4   12   24 o   51.301   2.3141   25.920   1.8136   27.096   4.3521   25.672   1.9951   51.956   4.1882   50.647   1.9696 1.309422 4.628224 
1 1 1    4   12   25 o   54.139   2.3454   31.284   1.9764   26.404   4.3777   32.533   2.2150   51.267   4.2696   57.011   1.9426 -5.744144 4.690727 
1 1 1    4   12   26 f  134.917   2.1575  176.878   5.2043  195.078   10.135  170.361   6.0650  139.411   3.6350  130.423   2.3251 8.988220 4.315009 
1 1 1    4   12   27 o   72.611   1.7101   52.629   2.3421   53.372   4.0674   52.261   2.8646   72.972   2.7870   72.250   1.9825 0.7228699 3.420120 
1 1 1    4   12   28 o  178.661   2.5101  317.699   7.9507  326.973   15.439  314.353   9.2752  180.237   4.2830  177.084   2.6189 3.153091 5.020204 
1 1 1    4   12   29 o  129.568   1.8040  167.008   4.4449  172.480   7.6232  164.190   5.4712  131.114   2.9071  128.022   2.1368 3.092102 3.607928 
1 1 1    4   12   30 o   47.621   2.9070   22.817   2.7514   22.525   3.6800   23.188   4.1430   47.294   3.8906   47.947   4.3204 -0.6523285 5.814008 
1 1 1    4   12   31 o  117.166   1.7385  137.627   3.9019  138.239   6.5425  137.288   4.8609  117.309   2.7886  117.023   2.0769 0.2861404 3.477033 
1 1 1    4   12   32 o   57.920   2.1841   33.693   2.5165   34.608   3.7810   32.966   3.3717   58.606   3.2258   57.234   2.9455 1.371639 4.368268 
1 1 1    4   12   33 o   46.886   2.2550   21.712   2.0047   23.758   3.5015   20.714   2.4450   48.424   3.6155   45.347   2.6959 3.076939 4.509921 
1 1 1    4   12   34 o   31.762   3.8620   11.259   2.1554   9.1945   3.8313   12.215   2.6071   28.908   6.7438   34.617   3.7657 -5.708494 7.723943 
1 1 1    4   12   35 o   53.875   2.4716   28.584   2.4471   32.337   4.5646   27.071   2.8989   56.070   4.0705   51.680   2.8047 4.389832 4.943152 
1 1 1    4   12   36 o   33.909   3.9096   12.138   2.4805   13.388   4.2097   11.474   3.0700   34.707   6.2965   33.110   4.6362 1.597832 7.819184 
1 1 1    4   12   37 o   25.854   5.1103   7.8173   2.7497   8.6725   3.9682   7.0274   3.8136   27.184   7.1879   24.524   7.2660 2.659908 10.22062 
1 1 1    4   12   38 o   55.968   3.4543   34.254   3.7038   35.897   4.7025   31.570   6.0109   58.406   4.0257   53.530   5.6145 4.875881 6.908615 
1 1 1    4   12   39 o   22.730   5.4784   6.6610   3.2734   2.1652   5.7264   8.8431   3.9894   18.850   8.1838   26.610   7.2855 -7.760553 10.95684 
1 1 1    4   13    0 o   74.815   2.2084   59.168   2.9460   49.558   5.3107   63.440   3.5408   70.079   3.8129   79.552   2.2293 0.000000 0.000000 
1 1 1    4   13    1 o  430.422   5.9815  1855.32   50.335  1868.06   80.250  1847.06   64.628  431.520   9.2985  429.324   7.5268 2.196625 11.96305 
1 1 1    4   13    2 o  426.151   5.8947  1831.40   49.864  1715.29   73.748  1929.18   67.679  413.557   8.9163  438.745   7.7128 -25.18817 11.78932 
1 1 1    4   13    3 o  369.728   5.6449  1364.77   41.607  1434.45   61.899  1307.34   56.195  378.281   8.1816  361.174   7.7794 17.10715 11.28975 
1 1 1    4   13    4 o  229.559   4.1213  527.590   16.271  527.684   32.881  527.559   18.724  229.500   7.1636  229.617   4.0772 -0.1170349 8.242617 
1 1 1    4   13    5 f  198.186   3.1160  393.071   12.350  390.820   17.536  395.287   17.396  197.622   4.4368  198.750   4.3764 -1.128082 6.231987 
1 1 1    4   13    6 o  403.323   5.3270  1625.87   40.324  1641.68   70.642  1618.22   49.111  404.636   8.7290  402.009   6.1082 2.627228 10.65395 
1 1 1    4   13    7 o  504.131   6.3900  2567.37   58.842  2501.38  107.331  2595.73   70.357  499.182   10.751  509.080   6.9102 -9.897736 12.78002 
1 1 1    4   13    8 o  374.319   4.6465  1413.37   30.397  1382.02   59.616  1424.39   35.336  371.363   8.0267  377.275   4.6830 -5.912537 9.292900 
1 1 1    4   13    9 o  318.848   4.0246  1000.32   21.617  1050.37   45.558  985.778   24.558  323.810   7.0346  313.886   3.9119 9.924408 8.049180 
1 1 1    4   13   10 o  228.502   3.1172  514.065   13.064  543.593   24.146  501.845   15.534  233.035   5.1809  223.969   3.4679 9.065948 6.234369 
1 1 1    4   13   11 o  223.387   2.8252  514.886   11.346  463.201   20.809  536.753   13.535  215.130   4.8364  231.644   2.9215 -16.51338 5.650304 
1 1 1    4   13   12 o  131.257   2.0187  163.600   4.3399  187.770   9.7127  157.570   4.8512  136.996   3.5449  125.518   1.9325 11.47777 4.037410 
1 1 1    4   13   13 o  239.309   4.0635  576.381   13.516  569.568   35.938  577.504   14.586  238.354   7.5387  240.264   3.0355 -1.909821 8.126926 
1 1 1    4   13   14 o   72.319   2.0167   50.886   2.1325   54.449   5.4392   50.239   2.3181   73.763   3.6870   70.875   1.6354 2.888611 4.033376 
1 1 1    4   13   15 o  220.816   2.9368  485.527   11.508  493.740   22.260  482.532   13.444  222.030   5.0129  219.602   3.0610 2.427673 5.873571 
1 1 1    4   13   16 o  191.389   2.8313  365.011   10.479  373.431   17.263  360.098   13.187  193.101   4.4700  189.678   3.4762 3.423431 5.662549 
1 1 1    4   13   17 o  277.699   3.9534  768.073   21.292  793.532   34.904  752.986   26.870  281.259   6.2049  274.140   4.9008 7.119598 7.906890 
1 1 1    4   13   18 o  233.848   3.0177  548.340   12.143  547.095   24.501  548.745   13.982  233.556   5.2452  234.141   2.9857 -0.5851135 6.035428 
1 1 1    4   13   19 o   78.824   1.8715   63.597   2.2908   59.957   5.2465   64.455   2.5464   77.377   3.3902   80.271   1.5861 -2.894203 3.742902 
1 1 1    4   13   20 o  165.042   2.2757  270.851   6.3178  276.408   13.250  269.215   7.1876  166.064   3.9893  164.021   2.1911 2.043198 4.551385 
1 1 1    4   13   21 o  255.754   4.3601  661.126   15.513  654.169   41.156  662.278   16.748  254.387   8.0892  257.121   3.2569 -2.733612 8.720232 
1 1 1    4   13   22 o   81.999   1.8224   64.729   2.3591   71.594   5.5003   63.182   2.6116   84.532   3.2534   79.467   1.6432 5.064308 3.644783 
1 1 1    4   13   23 o   45.250   2.5652   19.579   1.9081   22.228   4.2367   18.904   2.1371   47.047   4.5025   43.452   2.4592 3.595383 5.130360 
1 1 1    4   13   24 o   77.249   1.8780   53.414   2.1840   69.860   5.6173   50.485   2.3705   83.469   3.3649   71.029   1.6687 12.44025 3.755938 
1 1 1    4   13   25 o   97.275   2.4237   97.551   3.1786   91.379   8.6391   98.517   3.4183   95.333   4.5310   99.217   1.7227 -3.883659 4.847442 
1 1 1    4   13   26 o   76.740   1.9465   55.245   2.4578   65.779   5.5083   52.626   2.7463   80.973   3.4013   72.507   1.8938 8.465599 3.893025 
1 1 1    4   13   27 o   97.448   1.6522   92.938   3.0231  101.429   5.3869   89.035   3.6524  100.595   2.6775   94.301   1.9366 6.294273 3.304455 
1 1 1    4   13   28 o   97.111   1.9541   90.860   3.2438  101.750   6.7920   87.643   3.6921  100.669   3.3734   93.553   1.9733 7.115669 3.908169 
1 1 1    4   13   29 o   47.362   2.7377   21.577   2.2452   24.607   4.6275   20.645   2.5677   49.367   4.6869   45.356   2.8306 4.010284 5.475337 
1 1 1    4   13   30 o   21.165   4.8073   4.4621   2.2990   4.9104   3.4059   4.0868   3.1159   21.990   6.9394   20.341   6.6548 1.648899 9.614651 
1 1 1    4   13   31 o   44.444   2.7233   20.125   2.4002   17.967   3.4933   22.056   3.3034   42.131   4.1457   46.757   3.5326 -4.625511 5.446616 
1 1 1    4   13   32 o   88.516   1.7149   77.575   2.8984   82.531   4.9597   75.005   3.5717   90.574   2.7379   86.457   2.0656 4.116753 3.429732 
1 1 1    4   13   33 o   65.027   1.8860   43.140   2.3051   41.033   3.9619   44.218   2.8342   63.722   3.1087   66.332   2.1363 -2.609905 3.771987 
1 1 1    4   13   34 o   41.556   2.7714   17.093   2.0445   18.967   4.0214   16.440   2.3742   42.833   4.6943   40.278   2.9472 2.554527 5.542842 
1 1 1    4   13   35 o   18.403   4.8406   1.9057   2.2199   6.0243   4.3555   0.4603   2.5802   23.419   7.8680   13.387   5.6409 10.03194 9.681169 
1 1 1    4   13   36 o   38.135   3.3593   15.521   2.5013   16.433   3.2729   14.240   3.8784   39.742   4.1177   36.528   5.3089 3.214054 6.718579 
1 1 1    4   13   37 o   38.440   3.8047   16.111   2.8903   13.788   4.1540   18.290   4.0241   35.464   5.8568   41.417   4.8580 -5.953518 7.609311 
1 1 1    4   13   38 o   22.410   8.6125   0.0000   0.0000  ?   ?    5.6835   5.4469  ?   ?    22.410   8.6125      ?      ? 
1 1 1    4   13   39 o   34.508   5.2460   15.116   3.3687   13.346   5.9093   15.968   4.1002   31.174   8.9851   37.842   5.4175 -6.668602 10.49195 
1 1 1    4   14    0 f  243.981   4.3498  604.649   18.583  580.439   36.059  613.404   21.684  240.450   7.5144  247.511   4.3835 0.000000 0.000000 
1 1 1    4   14    1 o  659.048   8.6781  4370.88  107.938  4354.79  186.342  4379.01  132.413  657.545   14.170  660.552   10.023 -3.006348 17.35615 
1 1 1    4   14    2 o  319.597   4.4541  1027.36   28.081  994.355   43.070  1051.77   37.035  315.072   6.8349  324.122   5.7132 -9.050201 8.908176 
1 1 1    4   14    3 o  173.359   2.5387  300.594   8.5506  300.977   13.850  300.358   10.869  173.439   3.9929  173.279   3.1363 0.1598663 5.077350 
1 1 1    4   14    4 o  136.640   2.1116  188.161   5.6247  180.276   8.9231  193.359   7.2454  134.242   3.3235  139.038   2.6056 -4.796021 4.223122 
1 1 1    4   14    5 o  425.803   5.9021  1825.26   49.606  1764.96   75.891  1870.24   65.547  419.552   9.0443  432.055   7.5856 -12.50317 11.80421 
1 1 1    4   14    6 o  332.573   4.4316  1092.86   27.242  1145.57   49.557  1070.03   32.612  338.166   7.3273  326.981   4.9868 11.18497 8.863271 
1 1 1    4   14    7 o  386.105   4.9187  1500.47   34.481  1476.04   63.715  1510.60   41.004  383.734   8.3019  388.476   5.2775 -4.741821 9.837397 
1 1 1    4   14    8 o   96.927   2.2793   86.864   2.6585  103.209   8.7350   85.196   2.7909  101.557   4.3006   92.298   1.5119 9.259430 4.558577 
1 1 1    4   14    9 o  356.522   4.4766  1260.42   27.142  1296.78   56.146  1249.34   31.005  359.708   7.8044  353.335   4.3875 6.372803 8.953189 
1 1 1    4   14   10 o  305.854   5.1960  923.683   23.086  957.274   58.875  917.580   25.096  308.887   9.5302  302.821   4.1437 6.066315 10.39209 
1 1 1    4   14   11 o  484.544   6.0525  2337.07   50.151  2388.67  102.715  2320.92   57.467  487.668   10.531  481.419   5.9685 6.248352 12.10496 
1 1 1    4   14   12 o  328.736   4.2478  1073.58   24.842  1101.86   47.967  1063.21   29.041  331.550   7.2337  325.922   4.4552 5.627747 8.495562 
1 1 1    4   14   13 o  232.645   4.0610  542.512   13.819  541.688   34.627  542.668   15.071  232.402   7.4498  232.888   3.2356 -0.4857788 8.122066 
1 1 1    4   14   14 o  198.832   2.6158  397.902   8.9266  391.323   18.018  400.041   10.276  197.693   4.5571  199.970   2.5695 -2.276688 5.231618 
1 1 1    4   14   15 f  302.893   4.0466  923.293   23.182  908.258   39.732  931.053   28.544  300.898   6.6022  304.889   4.6810 -3.991730 8.093236 
1 1 1    4   14   16 o  210.045   2.8042  445.726   10.680  432.247   19.707  451.330   12.707  207.720   4.7437  212.370   2.9918 -4.650055 5.608368 
1 1 1    4   14   17 f  169.412   2.4437  291.423   7.8508  274.212   13.224  300.791   9.7562  165.460   3.9961  173.364   2.8138 -7.903946 4.887321 
1 1 1    4   14   18 o   81.559   2.4175   68.190   2.4993   64.586   7.3218   68.665   2.6590   80.267   4.5609   82.852   1.6047 -2.584984 4.834992 
1 1 1    4   14   19 o  153.123   2.2886  229.350   6.2870  247.175   12.114  222.779   7.3550  157.053   3.8568  149.194   2.4649 7.859085 4.577198 
1 1 1    4   14   20 o  113.776   2.0463  126.766   4.3353  137.381   7.8379  122.087   5.2038  117.107   3.3465  110.445   2.3558 6.661995 4.092556 
1 1 1    4   14   21 o  102.628   2.5819  106.851   3.8604  103.721   9.6495  107.447   4.2122  101.638   4.7470  103.618   2.0326 -1.980324 5.163833 
1 1 1    4   14   22 o   72.161   1.9273   52.437   2.3007   51.632   4.8957   52.666   2.6065   71.774   3.4105   72.548   1.7964 -0.7746506 3.854664 
1 1 1    4   14   23 o  102.994   1.8880  102.996   3.2697  112.279   6.9696  100.377   3.7024  105.836   3.2926  100.151   1.8484 5.685463 3.775962 
1 1 1    4   14   24 o   47.680   2.6091   21.129   1.9547   25.611   4.6789   20.181   2.1514   50.470   4.6354   44.891   2.3963 5.578926 5.218114 
1 1 1    4   14   25 o  182.728   3.3658  314.366   7.8032  365.005   23.967  308.362   8.2528  189.990   6.3074  175.466   2.3517 14.52423 6.731583 
1 1 1    4   14   26 o  105.704   1.9484  115.372   3.4260  105.873   7.1005  118.254   3.9114  102.714   3.4564  108.693   1.7993 -5.978958 3.896707 
1 1 1    4   14   27 o  122.462   2.0616  148.485   4.3688  154.294   8.8277  146.601   5.0277  123.937   3.5614  120.986   2.0778 2.950478 4.123199 
1 1 1    4   14   28 o   66.665   2.1374   44.649   2.4507   44.497   4.9452   44.699   2.8215   66.529   3.7166   66.800   2.1119 -0.2707443 4.274716 
1 1 1    4   14   29 o  116.949   2.4217  137.177   5.6417  141.062   8.4102  133.998   7.6073  118.427   3.5508  115.470   3.2940 2.956833 4.843446 
1 1 1    4   14   30 o   80.584   1.8346   65.291   2.8962   64.633   4.5704   65.732   3.7438   80.214   2.8489   80.955   2.3123 -0.7413177 3.669175 
1 1 1    4   14   31 o   68.641   2.0595   47.313   2.4962   47.607   4.8496   47.207   2.9114   68.687   3.5302   68.595   2.1222 0.9188843E-01 4.118987 
1 1 1    4   14   32 f   67.471   1.8814   45.938   2.3832   45.521   4.1505   46.142   2.9110   67.163   3.0899   67.779   2.1474 -0.6155090 3.762794 
1 1 1    4   14   33 o   20.999   4.3409   4.8254   1.8932   3.8146   3.4025   5.2786   2.2785   19.822   6.9385   22.176   5.2184 -2.354271 8.681819 
1 1 1    4   14   34 o   34.175   4.9224   14.505   2.1840   10.334   6.2143   15.093   2.3328   29.787   9.3686   38.562   3.0247 -8.775234 9.844741 
1 1 1    4   14   35 o   27.106   4.4453   8.4196   2.2383   7.0185   4.1834   8.9815   2.6495   24.833   7.6622   29.380   4.5091 -4.546675 8.890520 
1 1 1    4   14   36 o   41.566   4.1412   18.349   3.1779   19.817   5.7807   17.713   3.8043   42.125   6.8615   41.007   4.6386 1.117920 8.282303 
1 1 1    4   14   37 o   18.638   5.2078   3.0446   2.8812   4.0243   4.2475   2.2096   3.9212   19.887   7.6163   17.389   7.1048 2.498497 10.41566 
1 1 1    4   14   38 o   17.884   5.3862   1.9766   3.3328   2.0610   4.2804   1.8468   5.3114   17.421   7.2995   18.346   7.9221 -0.9248085 10.77231 
1 1 1    4   14   39 o   33.192   5.3943   13.723   3.3417   16.025   5.8594   12.613   4.0681   34.189   8.5764   32.196   6.5453 1.992542 10.78867 
1 1 1    4   15    0 o  304.245   5.4155  927.531   28.349  929.777   57.117  926.796   32.655  304.269   9.4057  304.220   5.3708 0.000000 0.000000 
1 1 1    4   15    1 o  397.457   4.6163  1583.44   36.368  1570.24   55.125  1593.62   48.394  395.950   6.9611  398.963   6.0650 -3.013092 9.232564 
1 1 1    4   15    2 o  322.132   4.4923  1044.62   28.628  998.106   43.273  1080.82   38.175  315.687   6.8538  328.577   5.8092 -12.89038 8.984512 
1 1 1    4   15    3 o  496.788   6.5512  2470.78   61.175  2487.22  106.765  2462.75   74.644  497.778   10.724  495.798   7.5276 1.979919 13.10240 
1 1 1    4   15    4 o  519.239   6.8349  2707.42   66.986  2696.25  115.631  2713.06   82.181  518.159   11.158  520.319   7.8971 -2.159790 13.66975 
1 1 1    4   15    5 o  536.104   7.4380  2891.42   78.367  2852.54  122.344  2918.47  102.051  532.841   11.480  539.368   9.4603 -6.527405 14.87600 
1 1 1    4   15    6 o  478.929   6.6703  2290.93   62.175  2345.88  100.774  2257.16   79.004  483.371   10.424  474.487   8.3252 8.883911 13.34057 
1 1 1    4   15    7 f  295.707   3.9532  871.353   21.843  886.847   38.671  864.093   26.471  297.569   6.4978  293.845   4.5042 3.724091 7.906314 
1 1 1    4   15    8 o  210.601   2.7398  439.985   9.7285  450.814   20.359  436.781   11.075  212.236   4.7963  208.967   2.6499 3.268951 5.479618 
1 1 1    4   15    9 o  323.218   4.1153  1067.82   24.778  984.735   42.990  1109.15   30.322  313.527   6.8558  332.909   4.5540 -19.38220 8.230526 
1 1 1    4   15   10 o  301.361   4.1278   0.0000   0.0000  ?   ?   908.825   24.879  ?   ?   301.361   4.1278      ?      ? 
1 1 1    4   15   11 o  504.941   6.3242  2533.56   54.369  2608.48  112.253  2510.61   62.145  509.276   11.021  500.605   6.2070 8.671417 12.64849 
1 1 1    4   15   12 o  371.814   6.2491  1392.12   34.628  1382.52   84.601  1394.05   37.952  370.520   11.417  373.109   5.0860 -2.589325 12.49814 
1 1 1    4   15   13 o  144.509   3.0120  203.030   5.7101  217.161   16.575  201.127   6.0824  147.219   5.6293  141.799   2.1447 5.420303 6.024030 
1 1 1    4   15   14 o   90.366   1.9765   81.889   2.6396   81.436   6.5255   81.978   2.8862   90.199   3.6173   90.533   1.5940 -0.3339157 3.952936 
1 1 1    4   15   15 o  406.024   5.1981  1662.41   38.308  1639.30   70.837  1671.96   45.542  403.655   8.7745  408.393   5.5757 -4.738647 10.39618 
1 1 1    4   15   16 o  180.495   2.5046  322.989   7.9346  332.852   15.665  319.585   9.2025  182.278   4.2969  178.712   2.5747 3.566544 5.009226 
1 1 1    4   15   17 o  185.254   2.5016  341.626   7.8017  347.519   16.330  339.884   8.8808  186.211   4.3849  184.297   2.4094 1.914001 5.003243 
1 1 1    4   15   18 o  225.147   2.9404  502.201   11.160  519.168   23.403  497.208   12.696  227.438   5.1449  222.857   2.8485 4.580795 5.880785 
1 1 1    4   15   19 o  163.135   2.3016  268.390   6.7006  262.490   12.719  270.656   7.8832  161.826   3.9299  164.445   2.3969 -2.618469 4.603153 
1 1 1    4   15   20 o  153.139   2.2090  236.549   6.0397  231.282   11.456  238.576   7.1078  151.890   3.7710  154.387   2.3019 -2.497101 4.418064 
1 1 1    4   15   21 o  189.033   3.4197  360.780   9.4941  356.116   23.583  361.682   10.372  188.019   6.2715  190.047   2.7287 -2.027725 6.839441 
1 1 1    4   15   22 o   88.133   1.8991   77.123   2.7731   78.990   5.9462   76.604   3.1350   88.771   3.3492   87.494   1.7915 1.276939 3.798221 
1 1 1    4   15   23 o  146.468   2.1786  215.671   5.6502  213.662   10.894  216.411   6.6087  145.920   3.7327  147.017   2.2476 -1.097198 4.357175 
1 1 1    4   15   24 o  114.473   2.1652  131.220   4.7436  131.912   7.9719  130.840   5.9022  114.664   3.4762  114.282   2.5823 0.3826218 4.330349 
1 1 1    4   15   25 o  129.743   2.0815  170.027   4.7600  166.014   9.2089  171.490   5.5605  128.614   3.5800  130.871   2.1244 -2.256607 4.162914 
1 1 1    4   15   26 o   94.241   2.3364   89.477   4.3692   86.142   6.5344   92.175   5.8759   92.623   3.5274   95.859   3.0648 -3.236572 4.672894 
1 1 1    4   15   27 o   94.199   2.0964   85.672   3.4644   96.003   6.9765   82.290   3.9913   97.761   3.5681   90.636   2.2018 7.124680 4.192796 
1 1 1    4   15   28 o   77.997   2.0743   60.471   2.7722   62.225   5.6696   59.919   3.1780   78.658   3.6040   77.336   2.0547 1.322250 4.148549 
1 1 1    4   15   29 o  165.243   2.1832  274.461   7.1101  273.773   11.028  274.951   9.3017  164.998   3.3417  165.488   2.8104 -0.4901581 4.366395 
1 1 1    4   15   30 o   69.973   1.8516   48.760   2.4629   50.583   4.2310   47.825   3.0289   70.904   2.9836   69.041   2.1936 1.862915 3.703200 
1 1 1    4   15   31 o   86.330   1.8217   75.842   3.0794   69.858   4.7635   80.138   4.0363   83.317   2.8587   89.343   2.2588 -6.026215 3.643401 
1 1 1    4   15   32 o   53.931   2.1723   29.025   2.2059   30.417   3.8713   28.356   2.6843   54.791   3.5328   53.070   2.5290 1.720245 4.344688 
1 1 1    4   15   33 o   69.838   2.1532   48.049   2.7383   52.833   5.1622   46.175   3.2303   72.007   3.5845   67.669   2.3868 4.338181 4.306475 
1 1 1    4   15   34 o   41.628   3.1107   18.022   2.3208   17.755   4.3589   18.128   2.7418   41.088   5.3044   42.169   3.2509 -1.081612 6.221366 
1 1 1    4   15   35 o   22.010   4.9937   5.0102   2.2794   6.5685   4.3987   4.4381   2.6652   23.969   7.9068   20.050   6.1016 3.918913 9.987344 
1 1 1    4   15   36 o   16.325   4.9581   0.6234   2.9864  -6.4522   6.2386   2.7267   3.4014   15.055   7.2206   17.595   6.7966 -2.540498 9.916192 
1 1 1    4   15   37 o   31.692   4.7787   11.811   2.9340   12.247   4.3039   11.432   4.0102   32.157   6.8913   31.227   6.6223 0.9304485 9.557432 
1 1 1    4   15   38 f   20.236   5.2000   4.2017   2.8532   7.4098   4.2895   1.6559   3.8210   24.136   7.8051   16.335   6.8730 7.800451 10.39992 
1 1 1    4   16    0 o  128.469   2.7050  170.203   5.8562  156.796   11.881  174.506   6.7306  124.920   4.7707  132.019   2.5512 0.000000 0.000000 
1 1 1    4   16    1 o  336.924   3.6483  1136.00   24.578  1149.48   35.196  1123.17   34.338  338.872   5.1931  334.975   5.1255 3.897156 7.296512 
1 1 1    4   16    2 o  291.880   4.1001  855.059   23.518  841.726   36.709  864.341   30.629  289.910   6.3311  293.849   5.2116 -3.938995 8.200222 
1 1 1    4   16    3 o  347.689   4.6128  1209.40   30.148  1214.84   52.590  1206.74   36.794  348.177   7.5521  347.201   5.2987 0.9757996 9.225532 
1 1 1    4   16    4 f  351.368   4.6745  1227.07   30.596  1262.62   54.626  1210.82   36.932  354.948   7.6950  347.789   5.3095 7.159485 9.348988 
1 1 1    4   16    5 f  437.723   5.7528  1935.58   48.033  1869.99   80.483  1971.86   59.863  431.755   9.3204  443.691   6.7460 -11.93558 11.50559 
1 1 1    4   16    6 o  298.914   4.2085  891.688   24.490  907.447   39.612  881.937   31.159  301.003   6.5799  296.826   5.2487 4.176483 8.416919 
1 1 1    4   16    7 o  144.439   2.2297  210.099   5.9652  204.986   10.623  212.454   7.2091  143.136   3.7107  145.741   2.4733 -2.604752 4.459397 
1 1 1    4   16    8 o  435.033   5.4810  1850.85   39.812  1981.80   85.343  1814.43   45.010  444.345   9.6032  425.720   5.2863 18.62521 10.96210 
1 1 1    4   16    9 f  284.519   4.8403  808.432   20.263  815.314   50.524  807.114   22.120  285.037   8.8627  284.001   3.8944 1.035736 9.680579 
1 1 1    4   16   10 o  246.574   3.1693  607.229   13.327  611.231   27.311  605.979   15.269  247.042   5.5276  246.107   3.1021 0.9345703 6.338517 
1 1 1    4   16   11 o  304.017   3.9384  924.704   21.471  928.570   40.710  923.214   25.272  304.339   6.6883  303.696   4.1607 0.6436462 7.876876 
1 1 1    4   16   12 o  199.127   2.6571  391.357   8.8145  406.878   18.827  387.000   9.9752  201.571   4.6701  196.683   2.5359 4.888138 5.314189 
1 1 1    4   16   13 o  108.922   2.7998  116.756   3.4208  121.242   11.766  116.341   3.5752  109.993   5.3486  107.851   1.6575 2.142342 5.599502 
1 1 1    4   16   14 o  264.800   3.5822  705.384   17.872  694.334   30.874  710.953   21.918  263.142   5.8664  266.458   4.1128 -3.315765 7.164485 
1 1 1    4   16   15 o  285.101   3.6167  817.804   17.823  809.131   35.642  820.695   20.582  283.905   6.2772  286.297   3.5944 -2.391754 7.233445 
1 1 1    4   16   16 o  113.862   2.5888  132.991   4.4881  125.015   10.532  134.761   4.9610  111.667   4.7158  116.056   2.1373 -4.389168 5.177533 
1 1 1    4   16   17 o   74.736   2.5990   60.103   2.3525   50.888   7.0469   61.259   2.4956   71.218   4.9474   78.254   1.5946 -7.036522 5.198011 
1 1 1    4   16   18 o  131.630   2.0040  175.491   4.3831  169.842   9.2292  177.135   4.9806  130.202   3.5442  133.058   1.8716 -2.855621 4.008021 
1 1 1    4   16   19 o  133.869   2.0310  176.932   4.4306  183.843   9.7544  175.135   4.9732  135.439   3.6011  132.299   1.8795 3.139969 4.062057 
1 1 1    4   16   20 o   90.135   1.9268   82.041   2.8486   80.151   6.1210   82.564   3.2184   89.431   3.4222   90.838   1.7715 -1.407570 3.853537 
1 1 1    4   16   21 f   99.292   2.6164   99.485   3.1606   98.093   9.7966   99.647   3.3391   98.790   4.9583   99.794   1.6730 -1.003700 5.232894 
1 1 1    4   16   22 o  203.434   2.8061  403.441   9.8067  438.876   20.247  392.581   11.209  208.918   4.8457  197.950   2.8314 10.96764 5.612255 
1 1 1    4   16   23 o  138.209   2.1340  187.543   5.0720  199.188   10.400  183.909   5.8098  140.886   3.6909  135.533   2.1433 5.353241 4.268052 
1 1 1    4   16   24 o  103.910   2.6297  109.018   4.1448  107.430   9.8861  109.356   4.5654  103.317   4.7844  104.504   2.1843 -1.186928 5.259402 
1 1 1    4   16   25 o   93.923   2.0322   92.898   3.2756   79.658   6.3690   97.659   3.8195   89.078   3.5749   98.767   1.9336 -9.688042 4.064368 
1 1 1    4   16   26 f  115.995   2.0067  137.186   3.8922  130.819   8.0887  139.105   4.4401  114.121   3.5439  117.868   1.8835 -3.747253 4.013343 
1 1 1    4   16   27 f   55.997   2.6498   33.174   2.3605   28.823   5.1178   34.350   2.6604   53.445   4.7879   58.549   2.2719 -5.104092 5.299625 
1 1 1    4   16   28 o   33.976   5.1268   13.987   2.3328   8.9716   6.6504   14.690   2.4911   29.718   9.7222   38.234   3.2577 -8.515722 10.25352 
1 1 1    4   16   29 o   81.088   1.8841   63.780   2.9417   74.164   5.0191   58.346   3.6307   85.913   2.9210   76.263   2.3804 9.650063 3.768120 
1 1 1    4   16   30 o   33.063   4.0353   11.758   2.3612   10.454   4.2378   12.345   2.8434   31.201   6.9688   34.925   4.0707 -3.723469 8.070608 
1 1 1    4   16   31 o  112.902   2.3998  128.656   5.4107  132.409   7.9115  125.358   7.4162  114.424   3.4571  111.381   3.3292 3.042992 4.799518 
1 1 1    4   16   32 o   85.381   1.8156   73.823   3.0493   71.514   4.7219   75.474   3.9937   84.166   2.8051   86.597   2.3059 -2.431541 3.631249 
1 1 1    4   16   33 o   48.083   2.4225   23.028   2.2558   25.652   3.7653   21.559   2.8173   50.081   3.7592   46.086   3.0566 3.994530 4.845044 
1 1 1    4   16   34 o   29.640   4.3319   12.115   2.3647   4.0225   4.5027   15.197   2.7787   20.786   7.8761   38.494   3.6092 -17.70870 8.663713 
1 1 1    4   16   35 o   40.253   3.5421   17.962   2.4862   15.441   4.6602   18.964   2.9395   37.568   6.2023   42.937   3.4230 -5.368900 7.084173 
1 1 1    4   16   36 o   20.978   5.8919   3.8743   3.2804   5.9432   6.5992   3.1953   3.7805   23.464   9.3585   18.492   7.1607 4.972723 11.78378 
1 1 1    4   16   37 o   31.891   4.7120   11.882   2.9062   13.579   4.3014   10.456   3.9421   34.117   6.5370   29.666   6.7881 4.451311 9.423980 
1 1 1    4   16   38 o   37.618   4.0287   15.980   3.0134   16.593   4.5377   15.497   4.0304   38.050   5.9628   37.187   5.4191 0.8634148 8.057395 
1 1 1    4   17    0 o  224.526   4.8718   0.0000   0.0000  ?   ?   505.045   21.854  ?   ?   224.526   4.8718 0.000000 0.000000 
1 1 1    4   17    1 o  296.775   3.2197  879.358   19.076  849.253   26.048  914.179   28.014  291.314   4.4708  302.237   4.6345 -10.92239 6.439477 
1 1 1    4   17    2 o  269.624   3.8279  729.550   20.280  717.896   31.661  737.659   26.410  267.766   5.9120  271.482   4.8640 -3.716248 7.655768 
1 1 1    4   17    3 o  222.458   3.0520  496.898   12.773  490.229   22.146  500.222   15.636  221.309   5.0034  223.606   3.4963 -2.296951 6.103951 
1 1 1    4   17    4 o  444.054   6.1974  1968.18   53.547  2017.64   86.871  1937.88   68.002  448.390   9.6870  439.718   7.7324 8.671448 12.39472 
1 1 1    4   17    5 o  340.478   4.7639  1163.28   31.812  1151.20   50.028  1171.49   41.219  338.931   7.3803  342.026   6.0257 -3.095215 9.527734 
1 1 1    4   17    6 o  372.126   4.9515  1378.51   34.373  1412.81   61.143  1362.67   41.562  375.354   8.1447  368.899   5.6333 6.454559 9.902991 
1 1 1    4   17    7 o  150.273   2.3205  229.186   6.4780  217.026   11.382  235.012   7.8785  147.268   3.8644  153.278   2.5700 -6.009735 4.640930 
1 1 1    4   17    8 o  271.853   3.6629  742.637   18.781  732.104   32.392  747.971   23.051  270.335   5.9911  273.371   4.2161 -3.035980 7.325881 
1 1 1    4   17    9 o  319.462   4.3694   0.0000   0.0000  ?   ?   1021.63   27.917  ?   ?   319.462   4.3694      ?      ? 
1 1 1    4   17   10 o  289.639   3.6254  861.669   18.819  791.409   34.887  890.503   22.349  280.992   6.2079  298.286   3.7463 -17.29422 7.250707 
1 1 1    4   17   11 o  122.502   2.1472  140.235   4.3674  168.295   9.6835  133.070   4.8934  129.667   3.7340  115.338   2.1213 14.32857 4.294491 
1 1 1    4   17   12 o  273.730   3.4378   0.0000   0.0000  ?   ?   749.961   18.821  ?   ?   273.730   3.4378      ?      ? 
1 1 1    4   17   13 o  331.108   5.5533  1099.55   25.433  1104.99   68.231  1098.67   27.408  330.986   10.307  331.231   4.1373 -0.2457581 11.10653 
1 1 1    4   17   14 o  263.353   3.7581  696.991   19.378  688.377   30.612  702.751   25.032  261.913   5.8439  264.793   4.7266 -2.879425 7.516106 
1 1 1    4   17   15 o  172.002   2.4208  298.582   7.4142  291.111   14.114  301.429   8.7134  170.450   4.1401  173.554   2.5103 -3.103516 4.841687 
1 1 1    4   17   16 o  112.240   2.0266  119.697   3.8644  138.426   8.2249  114.391   4.3777  117.557   3.4983  106.923   2.0471 10.63335 4.053219 
1 1 1    4   17   17 o  126.719   1.8089   0.0000   0.0000  ?   ?   160.654   4.5843  ?   ?   126.719   1.8089      ?      ? 
1 1 1    4   17   18 o  122.932   2.0378  150.442   4.5135  153.389   8.5238  149.293   5.3207  123.726   3.4446  122.137   2.1782 1.589767 4.075502 
1 1 1    4   17   19 o  206.146   2.7327  422.582   9.4953  432.713   19.868  419.582   10.810  207.584   4.7854  204.707   2.6403 2.877289 5.465482 
1 1 1    4   17   20 o  171.956   2.4049  287.858   6.7294  311.185   14.982  281.963   7.5319  176.080   4.2543  167.831   2.2439 8.248978 4.809761 
1 1 1    4   17   21 o  139.817   2.7821   0.0000   0.0000  ?   ?   195.828   7.7798  ?   ?   139.817   2.7821      ?      ? 
1 1 1    4   17   22 o   56.239   2.5173   32.559   1.9923   30.569   5.1484   32.910   2.1606   55.137   4.6687   57.341   1.8840 -2.204178 5.034508 
1 1 1    4   17   23 o  107.747   1.9511  112.900   3.3133  121.997   7.6979  110.831   3.6707  110.263   3.4907  105.231   1.7441 5.031792 3.902169 
1 1 1    4   17   24 o  172.539   2.5507  301.430   8.2506  291.226   14.320  306.501   10.095  170.218   4.2062  174.861   2.8865 -4.643204 5.101407 
1 1 1    4   17   25 o   60.898   2.4834   38.399   2.2106   35.561   5.4337   38.962   2.4199   59.418   4.5725   62.379   1.9397 -2.961102 4.966877 
1 1 1    4   17   26 o  117.279   2.0697  137.272   4.1696  139.339   8.4688  136.611   4.7905  117.766   3.5956  116.791   2.0509 0.9744492 4.139394 
1 1 1    4   17   27 o  125.317   2.1256  157.761   4.5973  157.529   9.2333  157.837   5.3011  125.127   3.6896  125.507   2.1119 -0.3801575 4.251204 
1 1 1    4   17   28 o  117.676   2.8176  138.208   4.9850  141.769   12.131  137.484   5.4681  118.264   5.1286  117.089   2.3350 1.175758 5.635139 
1 1 1    4   17   29 o   65.732   1.9700   42.815   2.4130   45.180   4.3287   41.749   2.9065   66.967   3.2320   64.497   2.2533 2.470100 3.939920 
1 1 1    4   17   30 o  124.607   2.0709  156.074   4.5804  156.862   8.8227  155.784   5.3593  124.628   3.5396  124.586   2.1508 0.4290771E-01 4.141857 
1 1 1    4   17   31 o   53.404   2.2956   28.489   2.3890   30.375   3.8913   27.349   3.0265   54.746   3.5540   52.063   2.9066 2.683323 4.591153 
1 1 1    4   17   32 o   54.337   2.1221   29.984   2.1738   29.709   3.7522   30.124   2.6670   54.028   3.4725   54.646   2.4402 -0.6179504 4.244171 
1 1 1    4   17   33 o   39.669   3.2129   16.555   2.0594   15.907   4.4579   16.731   2.3220   38.735   5.7545   40.603   2.8594 -1.868282 6.425746 
1 1 1    4   17   34 o   29.116   4.5549   9.4441   2.3855   9.3274   4.5701   9.4878   2.7968   28.150   7.8344   30.081   4.6488 -1.930265 9.109849 
1 1 1    4   17   35 o   45.845   4.5750   23.181   3.1495   23.852   7.1748   23.021   3.5052   44.551   8.3606   47.140   3.7179 -2.588715 9.149968 
1 1 1    4   17   36 f   22.960   4.8664   7.1843   2.8725  -3.3086   6.7080   9.5405   3.1788   16.876   7.9073   29.043   5.6748 -12.16739 9.732900 
1 1 1    4   17   37 o   16.797   4.8955   2.0813   2.6753   2.9229   3.7804   1.2369   3.7865   17.750   7.0820   15.843   6.7608 1.907120 9.790969 
1 1 1    4   18    0 o  532.032   9.4042  2844.00   86.351  2850.72  173.102  2841.78   99.632  531.711   16.312  532.352   9.3642 0.000000 0.000000 
1 1 1    4   18    1 o  330.099   3.5829  1090.33   23.646  1072.98   32.921  1108.82   33.985  327.390   5.0279  332.809   5.1057 -5.418671 7.165733 
1 1 1    4   18    2 o  529.913   6.9737  2834.77   70.227  2770.75  118.959  2869.01   87.005  524.947   11.331  534.879   8.1332 -9.932312 13.94745 
1 1 1    4   18    3 o  277.952   3.9410  778.516   21.716  730.574   32.336  817.903   29.310  270.079   5.9864  285.825   5.1272 -15.74622 7.881985 
1 1 1    4   18    4 f  333.355   5.1228  1113.89   34.152  1116.28   48.637  1111.57   47.965  333.702   7.2875  333.007   7.2018 0.6947937 10.24569 
1 1 1    4   18    5 o  307.966   4.1329  943.786   23.711  967.040   42.286  933.121   28.636  310.625   6.8066  305.308   4.6897 5.317047 8.265810 
1 1 1    4   18    6 o  263.245   3.5413  701.276   17.796  668.527   29.664  719.688   22.242  258.339   5.7413  268.151   4.1474 -9.811737 7.082633 
1 1 1    4   18    7 o  257.880   3.4984  667.680   16.998  660.685   29.404  671.192   20.832  256.804   5.7250  258.957   4.0223 -2.153351 6.996760 
1 1 1    4   18    8 o  283.084   4.9455  797.803   22.030  813.395   50.562  794.149   24.475  284.523   8.8854  281.646   4.3450 2.877014 9.890918 
1 1 1    4   18    9 f  326.287   4.0832  1081.03   23.412  1037.46   45.306  1096.91   27.347  321.565   7.0445  331.009   4.1308 -9.443817 8.166343 
1 1 1    4   18   10 o  182.559   2.5021  327.997   7.5219  343.484   16.356  323.843   8.4707  185.199   4.4159  179.919   2.3540 5.279785 5.004175 
1 1 1    4   18   11 o  211.125   2.9338  450.315   11.678  434.284   20.040  458.557   14.369  208.205   4.8127  214.045   3.3566 -5.839279 5.867568 
1 1 1    4   18   12 o  243.393   3.0919   0.0000   0.0000  ?   ?   592.895   15.051  ?   ?   243.393   3.0919      ?      ? 
1 1 1    4   18   13 o  170.309   2.4699   0.0000   0.0000  ?   ?   290.243   8.4129  ?   ?   170.309   2.4699      ?      ? 
1 1 1    4   18   14 o  120.088   2.1299  147.911   4.6239  135.970   8.4528  153.009   5.5236  116.515   3.6273  123.660   2.2334 -7.144989 4.259743 
1 1 1    4   18   15 o  178.489   2.5099  316.008   7.8142  325.548   15.572  312.797   9.0340  180.196   4.3209  176.781   2.5551 3.415634 5.019815 
1 1 1    4   18   16 o  209.508   3.8023  434.838   12.334  450.373   29.012  431.410   13.627  211.479   6.8594  207.537   3.2830 3.941696 7.604579 
1 1 1    4   18   17 o  128.922   2.0577  165.921   4.5531  167.471   9.2496  165.425   5.2308  129.271   3.5776  128.573   2.0342 0.6981659 4.115471 
1 1 1    4   18   18 o  160.398   2.5083  255.835   7.6993  264.801   13.033  251.028   9.5426  162.489   4.0103  158.308   3.0139 4.181396 5.016600 
1 1 1    4   18   19 o  180.917   2.4715  322.698   7.4166  337.865   15.961  318.521   8.3758  183.462   4.3498  178.373   2.3479 5.089539 4.943013 
1 1 1    4   18   20 o   48.090   2.6889   22.624   1.8384   24.028   4.8402   22.387   1.9874   48.887   4.9504   47.292   2.1012 1.595371 5.377821 
1 1 1    4   18   21 o  163.583   3.2476  262.602   7.8547  278.677   19.695  259.561   8.5654  166.201   5.9252  160.965   2.6606 5.236069 6.495116 
1 1 1    4   18   22 o  164.964   2.4129  270.807   6.8903  277.429   13.867  268.637   7.9397  166.160   4.1729  163.768   2.4241 2.392441 4.825870 
1 1 1    4   18   23 o   88.219   1.9410   84.771   2.8673   65.427   5.6012   91.640   3.3377   80.750   3.4682   95.688   1.7441 -14.93822 3.882077 
1 1 1    4   18   24 o   86.502   2.1436   68.925   2.8413   84.900   7.0523   65.829   3.1044   91.918   3.8362   81.086   1.9143 10.83206 4.287282 
1 1 1    4   18   25 o   85.245   2.8296   78.721   3.2104   65.673   8.5816   80.844   3.4618   80.636   5.3212   89.854   1.9263 -9.218040 5.659103 
1 1 1    4   18   26 o   71.286   1.9026   0.0000   0.0000  ?   ?    50.896   2.7126  ?   ?    71.286   1.9026      ?      ? 
1 1 1    4   18   27 o   62.011   2.5127   36.914   2.1900   41.238   5.9125   36.226   2.3577   63.888   4.6272   60.133   1.9604 3.755936 5.025334 
1 1 1    4   18   28 o   53.515   2.9375   29.675   2.6599   27.540   5.3873   30.364   3.0587   52.056   5.1745   54.974   2.7820 -2.918083 5.874976 
1 1 1    4   18   29 o   98.609   1.7705   97.936   3.2811   96.938   5.7030   98.430   4.0114   98.154   2.9051   99.064   2.0247 -0.9094086 3.541048 
1 1 1    4   18   30 o   61.156   2.1853   37.313   2.5522   39.223   4.3530   36.313   3.1506   62.255   3.4961   60.058   2.6230 2.197727 4.370661 
1 1 1    4   18   31 o   59.433   2.1125   34.838   2.4300   39.159   4.0696   32.444   3.0293   62.160   3.2735   56.706   2.6710 5.454086 4.224960 
1 1 1    4   18   32 o   68.466   1.9694   47.414   2.5950   47.663   4.3027   47.272   3.2532   68.491   3.1411   68.441   2.3766 0.5045319E-01 3.938884 
1 1 1    4   18   33 o   61.479   2.5177   38.483   2.7549   39.306   5.2899   38.176   3.2271   61.587   4.2946   61.371   2.6292 0.2161636 5.035492 
1 1 1    4   18   34 o   29.983   4.5524   10.763   2.4230   8.4193   4.6472   11.638   2.8394   26.583   8.0505   33.384   4.2527 -6.800869 9.104777 
1 1 1    4   18   35 o   45.676   4.3612   21.376   3.0855   26.320   7.3922   20.333   3.3954   47.213   7.8285   44.139   3.8463 3.074188 8.722377 
1 1 1    4   18   36 o   16.100   5.0693   0.5950   2.7719  -2.1147   6.6056   1.1741   3.0537   17.344   8.0287   14.856   6.1913 2.488363 10.13861 
1 1 1    4   18   37 o   27.625   5.9873   10.322   4.4248   1.7553   6.7207   16.875   5.8786   19.324   8.5971   35.926   8.3356 -16.60227 11.97465 
1 1 1    4   19    0 o  153.930   3.2117  240.575   8.1998  232.508   17.233  242.936   9.3228  152.101   5.6824  155.760   2.9951 0.000000 0.000000 
1 1 1    4   19    1 o  143.803   1.9547  206.506   5.5087  205.047   7.1004  208.713   8.7308  143.171   2.4797  144.434   3.0224 -1.262939 3.909441 
1 1 1    4   19    2 o  300.538   4.0389  902.388   22.733  911.676   39.998  897.956   27.630  301.586   6.6312  299.489   4.6129 2.096985 8.077867 
1 1 1    4   19    3 o  274.439   3.6999  758.725   19.218  740.486   32.826  768.236   23.705  271.847   6.0377  277.032   4.2784 -5.184509 7.399884 
1 1 1    4   19    4 o  242.673   3.8185  589.766   18.523  593.353   26.660  586.418   25.755  243.380   5.4770  241.965   5.3221 1.414948 7.636945 
1 1 1    4   19    5 o  137.344   2.2925  184.177   5.5436  198.408   11.007  179.341   6.4167  140.793   3.9091  133.895   2.3962 6.897675 4.585042 
1 1 1    4   19    6 o  145.532   2.3318  217.043   6.3182  197.589   10.934  226.795   7.7416  140.498   3.8911  150.566   2.5708 -10.06706 4.663676 
1 1 1    4   19    7 o  170.644   2.4986  298.038   8.1466  267.741   13.319  316.147   10.297  163.535   4.0722  177.754   2.8965 -14.21942 4.997298 
1 1 1    4   19    8 o  162.786   2.5719  268.297   8.2728  238.663   12.236  293.245   11.228  154.397   3.9627  171.175   3.2796 -16.77843 5.143754 
1 1 1    4   19    9 o   54.582   3.0535   28.856   2.5672   31.389   6.1555   28.323   2.8246   55.959   5.5000   53.205   2.6545 2.754612 6.107087 
1 1 1    4   19   10 o   59.944   2.6790   37.814   2.0153   33.659   5.8770   38.368   2.1453   57.954   5.0704   61.934   1.7320 -3.979713 5.358017 
1 1 1    4   19   11 o  106.397   2.0687  113.265   3.7581  113.367   7.6774  113.233   4.3098  106.405   3.6076  106.389   2.0255 0.1545715E-01 4.137342 
1 1 1    4   19   12 o  155.718   3.0780  233.445   6.4178  256.104   18.295  230.265   6.8533  159.735   5.7267  151.701   2.2588 8.034225 6.156053 
1 1 1    4   19   13 o  244.062   3.2283  597.345   14.064  596.935   26.829  597.500   16.515  243.861   5.5008  244.263   3.3807 -0.4024658 6.456594 
1 1 1    4   19   14 o  161.657   2.4135  263.172   7.2386  257.972   12.865  265.581   8.7561  160.432   4.0095  162.883   2.6879 -2.451340 4.827075 
1 1 1    4   19   15 o  100.257   2.1561   99.472   3.9752  103.668   7.2876   97.694   4.7430  101.718   3.5823   98.797   2.4004 2.921104 4.312127 
1 1 1    4   19   16 o   54.220   3.3267   27.213   2.0896   32.440   7.1620   26.727   2.1846   56.762   6.3088   51.678   2.1137 5.083786 6.653425 
1 1 1    4   19   17 o  133.210   2.0779  169.581   4.3003  190.874   10.279  165.064   4.7345  137.983   3.7247  128.437   1.8431 9.545288 4.155763 
1 1 1    4   19   18 o   77.203   2.0360   57.567   2.2605   62.821   5.9100   56.666   2.4466   79.149   3.7335   75.257   1.6255 3.891571 4.071981 
1 1 1    4   19   19 o   98.331   1.9265   95.695   2.9117   98.652   6.9102   95.057   3.2107   99.193   3.4832   97.468   1.6470 1.724297 3.852993 
1 1 1    4   19   20 f  137.765   2.1260  179.450   4.5324  207.588   10.956  173.640   4.9784  143.817   3.8090  131.713   1.8899 12.10342 4.252038 
1 1 1    4   19   21 o   60.523   2.3197   38.354   2.2501   34.048   4.8627   39.527   2.5382   58.212   4.1768   62.835   2.0197 -4.623718 4.639458 
1 1 1    4   19   22 o   87.987   2.1784   81.509   3.0395   71.281   6.6353   84.225   3.4193   84.245   3.9381   91.729   1.8638 -7.484695 4.356897 
1 1 1    4   19   23 o  115.718   1.8465   0.0000   0.0000  ?   ?   134.051   4.2735  ?   ?   115.718   1.8465      ?      ? 
1 1 1    4   19   24 o   54.483   3.1185   31.273   2.5815   27.765   5.9735   32.079   2.8626   52.391   5.7009   56.574   2.5299 -4.183174 6.237021 
1 1 1    4   19   25 o   71.833   2.4072   54.218   2.7025   48.040   6.0313   55.769   3.0230   69.048   4.3675   74.618   2.0256 -5.570053 4.814351 
1 1 1    4   19   26 o   76.135   2.2409   60.583   2.6211   54.581   6.0077   61.993   2.9129   73.597   4.0815   78.674   1.8513 -5.076782 4.481725 
1 1 1    4   19   27 o   53.804   2.8966   28.554   2.4498   30.298   5.6772   28.155   2.7156   54.641   5.1950   52.966   2.5636 1.674694 5.793106 
1 1 1    4   19   28 o   68.547   2.0461   46.617   2.6588   49.326   4.6142   45.271   3.2532   69.955   3.2980   67.139   2.4227 2.815216 4.092217 
1 1 1    4   19   29 o   55.622   2.5439   31.705   2.3941   30.482   4.8944   32.090   2.7449   54.739   4.4707   56.504   2.4289 -1.765156 5.087895 
1 1 1    4   19   30 o   92.024   2.0910   83.908   3.4720   89.236   6.6000   81.869   4.0826   93.822   3.5173   90.225   2.2625 3.597321 4.182101 
1 1 1    4   19   31 o   56.031   2.3934   29.908   2.2293   35.731   4.9161   28.400   2.5012   58.996   4.1665   53.067   2.3567 5.929218 4.786793 
1 1 1    4   19   32 f   52.164   2.7616   29.040   2.3626   26.089   4.9323   29.918   2.6915   49.944   4.9378   54.385   2.4745 -4.441410 5.523156 
1 1 1    4   19   33 o   41.040   3.8622   19.537   2.5227   15.477   4.9856   20.935   2.9248   36.867   7.0145   45.213   3.2344 -8.346153 7.724318 
1 1 1    4   19   34 o   58.317   3.5983   37.216   2.9364   34.851   7.4817   37.647   3.1925   55.827   6.7008   60.808   2.6251 -4.980961 7.196692 
1 1 1    4   19   35 o   28.758   5.6413   10.325   2.9839   9.7582   6.7655   10.462   3.3247   27.075   9.7530   30.441   5.6723 -3.365345 11.28254 
1 1 1    4   19   36 o   21.793   5.5906   5.7277   2.8634   4.0996   6.7527   6.0846   3.1617   21.126   9.0223   22.460   6.6045 -1.333364 11.18126 
1 1 1    4   20    0 o  263.798   4.7952  699.305   21.667  696.374   43.861  700.252   24.920  263.196   8.3508  264.401   4.7160 0.000000 0.000000 
1 1 1    4   20    1 o  186.237   2.3459  344.980   8.5515  337.154   10.957  357.174   13.678  183.564   2.9845  188.910   3.6201 -5.345322 4.691786 
1 1 1    4   20    2 o  252.036   3.6348  638.029   17.963  627.631   28.226  645.107   23.288  250.261   5.6392  253.812   4.5877 -3.550858 7.269662 
1 1 1    4   20    3 o  299.257   4.2314  900.555   24.873  882.503   38.829  913.115   32.390  296.634   6.5450  301.880   5.3647 -5.246277 8.462710 
1 1 1    4   20    4 o  141.880   2.3452  205.378   6.1467  191.056   10.858  212.133   7.4565  138.147   3.9298  145.613   2.5604 -7.466782 4.690325 
1 1 1    4   20    5 o  230.690   3.2092  525.590   13.602  551.697   25.018  514.634   16.207  234.633   5.3314  226.747   3.5738 7.885635 6.418421 
1 1 1    4   20    6 o  280.286   3.7723  795.886   20.173  758.148   33.654  817.051   25.203  274.946   6.1201  285.626   4.4120 -10.67963 7.544639 
1 1 1    4   20    7 o  244.205   4.3485  592.840   16.612  606.721   38.457  589.656   18.419  245.721   7.8254  242.690   3.7948 3.030945 8.696977 
1 1 1    4   20    8 o  139.904   2.3953  196.992   6.4556  191.892   10.604  199.995   8.1374  138.439   3.8298  141.370   2.8780 -2.931320 4.790644 
1 1 1    4   20    9 o  117.868   2.5438   0.0000   0.0000  ?   ?   139.019   5.9966  ?   ?   117.868   2.5438      ?      ? 
1 1 1    4   20   10 o  198.899   2.8227  397.429   10.470  393.219   18.473  399.421   12.708  198.056   4.6636  199.742   3.1812 -1.685959 5.645308 
1 1 1    4   20   11 o  222.181   3.0943  491.312   12.709  503.838   22.992  485.801   15.251  224.111   5.1297  220.251   3.4621 3.859772 6.188686 
1 1 1    4   20   12 o  238.426   4.1897  569.187   14.521  574.109   36.724  568.275   15.810  238.646   7.6943  238.207   3.3185 0.4390564 8.379440 
1 1 1    4   20   13 o   55.482   2.7996   33.667   1.9732   27.322   5.5328   34.592   2.1121   52.164   5.3033   58.801   1.7960 -6.637215 5.599194 
1 1 1    4   20   14 o  169.942   2.3829  282.453   6.5785  301.192   14.634  277.708   7.3646  173.304   4.2221  166.581   2.2105 6.722610 4.765779 
1 1 1    4   20   15 o  198.477   2.7941  399.550   10.469  381.029   17.862  409.243   12.921  194.839   4.5837  202.116   3.1964 -7.276398 5.588135 
1 1 1    4   20   16 o  158.457   2.3161  254.893   6.4835  244.491   12.443  258.769   7.5962  156.134   3.9846  160.781   2.3623 -4.646362 4.632226 
1 1 1    4   20   17 o  133.366   2.0832  177.299   4.4742  179.673   9.9471  176.697   5.0095  133.853   3.7157  132.879   1.8850 0.9742737 4.166462 
1 1 1    4   20   18 o   68.922   2.2209   46.844   2.1465   48.682   5.7170   46.543   2.3160   69.644   4.1045   68.201   1.6979 1.443047 4.441821 
1 1 1    4   20   19 o   80.370   2.1182   65.709   2.6586   63.190   6.0736   66.306   2.9569   79.346   3.8273   81.395   1.8164 -2.049133 4.236444 
1 1 1    4   20   20 o   46.540   4.8228   23.316   2.2007   21.147   8.0828   23.489   2.2871   44.651   9.3520   48.429   2.3613 -3.777870 9.645503 
1 1 1    4   20   21 f   45.256   3.4287   22.661   2.1912   17.788   5.3651   23.637   2.4005   41.936   6.3968   48.576   2.4709 -6.640076 6.857384 
1 1 1    4   20   22 o   57.677   2.8897   34.215   2.2210   32.399   6.1324   34.490   2.3828   56.663   5.4112   58.690   2.0300 -2.027245 5.779485 
1 1 1    4   20   23 o   96.336   2.1733   97.182   3.4533   85.924   7.1678  100.585   3.9408   92.448   3.8767  100.223   1.9660 -7.775108 4.346674 
1 1 1    4   20   24 o   35.588   4.2576   11.936   2.1604   14.853   5.6299   11.432   2.3395   37.443   7.7772   33.734   3.4676 3.709133 8.515251 
1 1 1    4   20   25 o  119.240   2.1607  138.612   4.2501  150.245   9.2892  135.532   4.7797  122.173   3.8017  116.307   2.0548 5.866692 4.321425 
1 1 1    4   20   26 o   86.075   2.1463   71.555   2.8269   79.017   6.8548   70.026   3.1031   88.544   3.8708   83.606   1.8558 4.938065 4.292699 
1 1 1    4   20   27 o   32.783   4.6302   11.837   2.2265   10.360   5.4748   12.130   2.4371   30.890   8.5677   34.675   3.5142 -3.785769 9.260365 
1 1 1    4   20   28 o   21.888   4.7546   4.7629   2.1743   5.7637   3.8104   4.2797   2.6477   23.510   7.3245   20.266   6.0645 3.243856 9.509267 
1 1 1    4   20   29 o   51.191   2.3228   26.637   2.1810   26.147   3.9521   26.852   2.6154   50.735   3.8949   51.646   2.5320 -0.9114685 4.645528 
1 1 1    4   20   30 o   42.825   2.6014   17.897   2.0837   20.921   3.7874   16.584   2.4952   45.192   4.1904   40.458   3.0838 4.734558 5.202772 
1 1 1    4   20   31 o   54.943   2.2635   30.838   2.4079   30.184   3.9063   31.239   3.0579   54.350   3.5937   55.537   2.7530 -1.187077 4.526997 
1 1 1    4   20   32 f   26.322   4.6028   8.0251   2.1317   6.4974   4.7274   8.4150   2.3883   24.139   8.1970   28.504   4.1894 -4.365566 9.205517 
1 1 1    4   20   33 o   44.463   3.3093   21.369   2.5524   19.672   4.9284   21.991   2.9838   42.623   5.7814   46.302   3.2220 -3.679474 6.618631 
1 1 1    4   20   34 o   27.356   5.8772   8.3760   2.9375   11.159   6.9190   7.7641   3.2444   28.837   9.9134   25.874   6.3160 2.963116 11.75445 
1 1 1    4   20   35 o   27.162   5.0372   9.9871   2.8645   4.7800   5.8632   11.620   3.2830   21.597   8.7369   32.726   5.0158 -11.12923 10.07437 
1 1 1    4   20   36 o   29.234   5.5793   11.035   2.9478   10.487   7.0597   11.151   3.2442   26.716   9.9205   31.752   5.1087 -5.035637 11.15862 
1 1 1    4   21    0 o  283.729   5.1352  808.572   25.015  807.640   50.498  808.875   28.797  283.329   8.9311  284.129   5.0712 0.000000 0.000000 
1 1 1    4   21    1 o  177.725   2.2622  315.116   7.9026  310.822   10.234  321.458   12.437  176.243   2.9035  179.208   3.4699 -2.964767 4.524448 
1 1 1    4   21    2 o  228.331   3.3228  524.759   14.879  509.129   23.282  535.548   19.344  225.402   5.1645  231.260   4.1823 -5.857590 6.645583 
1 1 1    4   21    3 o  254.502   3.6644  650.227   18.250  643.568   28.892  654.648   23.541  253.359   5.7019  255.645   4.6043 -2.286621 7.328784 
1 1 1    4   21    4 o  149.041   2.3733  222.135   6.4369  222.821   11.908  221.852   7.6510  149.175   3.9912  148.907   2.5691 0.2680359 4.746582 
1 1 1    4   21    5 o  158.918   2.4693  249.298   7.0576  260.852   13.452  244.910   8.2901  161.387   4.1677  156.448   2.6495 4.939041 4.938575 
1 1 1    4   21    6 o  198.765   3.6313  406.224   11.685  378.817   25.246  413.695   13.182  194.238   6.4987  203.292   3.2421 -9.054596 7.262560 
1 1 1    4   21    7 o  154.518   2.3986  242.580   6.8757  229.490   12.108  248.811   8.3534  151.359   3.9996  157.678   2.6489 -6.319061 4.797246 
1 1 1    4   21    8 o  280.602   4.0227  779.828   21.705  827.777   36.541  753.687   26.981  287.049   6.3650  274.155   4.9208 12.89365 8.045335 
1 1 1    4   21    9 o  269.011   3.6192  736.722   18.715  685.119   30.487  767.927   23.708  261.212   5.8357  276.809   4.2823 -15.59689 7.238317 
1 1 1    4   21   10 o  200.127   2.9731  403.550   11.649  390.898   18.310  412.154   15.099  197.426   4.6371  202.827   3.7221 -5.400635 5.946194 
1 1 1    4   21   11 o  151.033   2.2439   0.0000   0.0000  ?   ?   228.277   6.7782  ?   ?   151.033   2.2439      ?      ? 
1 1 1    4   21   12 o  232.995   4.1716  547.875   15.312  542.263   34.812  549.221   17.050  231.872   7.5068  234.118   3.6412 -2.246216 8.343294 
1 1 1    4   21   13 o  169.705   2.4068  294.978   7.3688  273.510   13.547  303.999   8.7817  165.148   4.1014  174.263   2.5197 -9.114975 4.813524 
1 1 1    4   21   14 o  146.713   2.2166  219.461   5.7139  207.565   11.019  223.836   6.6826  143.881   3.8290  149.544   2.2343 -5.662979 4.433253 
1 1 1    4   21   15 o  111.760   2.8148  124.714   4.8508  126.166   11.408  124.393   5.3595  112.050   5.0906  111.471   2.4040 0.5790329 5.629669 
1 1 1    4   21   16 o  125.795   2.0971  162.757   4.5506  150.154   8.9636  167.133   5.2819  122.367   3.6626  129.224   2.0437 -6.857246 4.194218 
1 1 1    4   21   17 o   68.852   3.3325   48.903   2.6841   46.099   8.5880   49.207   2.8256   67.588   6.3532   70.116   2.0150 -2.527435 6.665048 
1 1 1    4   21   18 o   80.017   2.1588   64.624   2.4930   63.532   6.3244   64.825   2.7127   79.548   3.9752   80.485   1.6852 -0.9368439 4.317666 
1 1 1    4   21   19 o   34.055   4.5037   14.717   2.0369   8.2629   5.2674   15.852   2.2087   28.337   8.5687   39.772   2.7767 -11.43490 9.007378 
1 1 1    4   21   20 o  188.972   2.6843  355.391   8.8105  364.950   17.650  352.218   10.168  190.464   4.6334  187.481   2.7117 2.982132 5.368606 
1 1 1    4   21   21 o  105.060   2.1885  113.978   4.0566  103.664   7.6879  117.957   4.7755  101.592   3.7837  108.527   2.2001 -6.935501 4.376905 
1 1 1    4   21   22 o   97.242   2.9691   92.508   3.2599   98.413   11.178   91.959   3.4080   98.642   5.6658   95.841   1.7780 2.800705 5.938255 
1 1 1    4   21   23 o  146.142   2.3028  212.396   5.4211  217.855   12.078  211.019   6.0665  147.138   4.1042  145.147   2.0898 1.990997 4.605581 
1 1 1    4   21   24 o   70.612   2.4698   50.775   2.7347   49.099   6.2175   51.176   3.0450   69.759   4.4565   71.464   2.1304 -1.705978 4.939521 
1 1 1    4   21   25 o   83.414   2.2082   66.448   2.7727   75.322   6.9064   64.743   3.0274   86.438   3.9950   80.391   1.8829 6.047760 4.416478 
1 1 1    4   21   26 o   61.328   2.6928   39.462   2.5700   35.594   5.7875   40.412   2.8683   59.193   4.8887   63.463   2.2598 -4.269840 5.385697 
1 1 1    4   21   27 o   28.599   4.7922   8.2018   1.9179   8.8928   5.6271   8.1110   2.0401   28.855   8.8831   28.344   3.5987 0.5103226 9.584377 
1 1 1    4   21   28 o   38.428   3.2222   15.989   2.2796   12.360   3.8050   18.021   2.8471   34.643   5.4917   42.213   3.3722 -7.570557 6.444465 
1 1 1    4   21   29 o   57.782   2.1635   33.504   2.2432   34.397   4.2654   33.163   2.6374   58.164   3.6667   57.399   2.2974 0.7650375 4.326946 
1 1 1    4   21   30 o   53.289   2.2389   28.238   2.1944   30.436   4.0462   27.322   2.6119   54.569   3.7074   52.008   2.5111 2.561707 4.477728 
1 1 1    4   21   31 o   29.163   4.0905   10.061   2.1979   6.6617   3.6830   11.941   2.7391   24.303   7.1222   34.023   4.0254 -9.719955 8.181050 
1 1 1    4   21   32 o   39.650   3.6542   16.752   2.6629   16.640   4.7887   16.801   3.2039   39.069   6.1284   40.231   3.9819 -1.161839 7.308467 
1 1 1    4   21   33 o   58.469   2.6990   34.853   2.7546   37.042   5.4902   34.117   3.1845   59.130   4.6425   57.808   2.7544 1.322109 5.398095 
1 1 1    4   21   34 o   42.041   5.0640   20.367   3.6738   21.652   7.0341   19.885   4.3080   41.207   8.7940   42.875   5.0240 -1.667412 10.12794 
1 1 1    4   21   35 o   20.203   6.7661   0.0000   0.0000  ?   ?    4.8189   3.2210  ?   ?    20.203   6.7661      ?      ? 
1 1 1    4   22    0 o  208.082   3.9012  436.676   13.880  430.486   28.092  438.675   15.965  206.901   6.8048  209.263   3.8175 0.000000 0.000000 
1 1 1    4   22    1 o  166.897   2.1051  278.866   6.9704  279.306   9.2925  278.298   10.540  167.057   2.7812  166.736   3.1608 0.3213806 4.210184 
1 1 1    4   22    2 o  189.107   2.8739  354.577   10.418  370.955   17.612  345.761   12.921  192.387   4.5772  185.827   3.4767 6.560303 5.747874 
1 1 1    4   22    3 o  170.054   2.6803  289.232   8.8145  291.230   14.465  288.052   11.117  170.486   4.2424  169.621   3.2770 0.8655243 5.360637 
1 1 1    4   22    4 o  266.864   3.6400  708.766   18.042  729.164   32.382  699.585   21.726  269.483   6.0083  264.245   4.1109 5.237823 7.280033 
1 1 1    4   22    5 o  187.379   2.7192  350.080   9.4039  355.930   17.027  347.513   11.280  188.439   4.5179  186.319   3.0272 2.120880 5.438311 
1 1 1    4   22    6 o  169.066   3.2682  291.620   8.7070  278.358   19.619  294.873   9.7164  166.495   5.8917  171.636   2.8305 -5.141205 6.536328 
1 1 1    4   22    7 o  170.410   2.8087   0.0000   0.0000  ?   ?   290.690   9.5727  ?   ?   170.410   2.8087      ?      ? 
1 1 1    4   22    8 o  148.694   2.3433  217.154   6.2314  231.008   12.033  212.077   7.2842  151.824   3.9628  145.565   2.5020 6.258621 4.686564 
1 1 1    4   22    9 o   76.597   2.2752   53.585   2.8131   67.790   6.5564   50.381   3.1143   82.240   3.9862   70.955   2.1946 11.28544 4.550354 
1 1 1    4   22   10 o  165.260   2.5821  275.726   8.3180  264.102   13.197  283.389   10.714  162.308   4.0653  168.212   3.1848 -5.903519 5.164278 
1 1 1    4   22   11 o  117.395   2.1974   0.0000   0.0000  ?   ?   137.927   5.1592  ?   ?   117.395   2.1974      ?      ? 
1 1 1    4   22   12 f  203.173   3.6477  421.598   10.932  404.587   26.813  424.990   11.973  200.348   6.6915  205.998   2.9060 -5.650726 7.295314 
1 1 1    4   22   13 o  210.193   3.3179   0.0000   0.0000  ?   ?   442.704   13.948  ?   ?   210.193   3.3179      ?      ? 
1 1 1    4   22   14 o   41.603   4.6182   16.716   1.7978   19.050   7.3730   16.568   1.8538   42.523   8.9510   40.683   2.2783 1.840401 9.236432 
1 1 1    4   22   15 o  102.018   2.1328  106.699   3.5171  100.171   7.6292  108.460   3.9633   99.931   3.8172  104.104   1.9035 -4.173111 4.265539 
1 1 1    4   22   16 o  167.817   2.5145  282.259   7.7433  283.019   14.115  281.933   9.2614  167.878   4.2038  167.756   2.7604 0.1220856 5.029083 
1 1 1    4   22   17 o  130.048   2.1911  166.747   5.0037  175.380   9.9176  163.799   5.7953  132.195   3.7512  127.900   2.2656 4.294106 4.382231 
1 1 1    4   22   18 o   74.210   2.2696   54.306   2.3821   56.549   6.2814   53.929   2.5743   75.016   4.1867   73.405   1.7535 1.610603 4.539108 
1 1 1    4   22   19 o   87.908   2.2466   75.632   3.2019   80.711   7.1417   74.354   3.5821   89.639   3.9836   86.176   2.0784 3.462952 4.493175 
1 1 1    4   22   20 o  117.950   2.1986  139.855   4.2569  138.988   9.1738  140.093   4.8057  117.615   3.8999  118.285   2.0314 -0.6700134 4.397287 
1 1 1    4   22   21 o   59.152   3.2132   38.365   2.8636   30.553   6.4964   40.248   3.1902   54.935   5.9128   63.370   2.5171 -8.435616 6.426309 
1 1 1    4   22   22 o   72.420   2.6572   54.535   2.8336   50.052   6.8836   55.449   3.1093   70.437   4.8864   74.404   2.0895 -3.967484 5.314349 
1 1 1    4   22   23 o   59.199   2.9872   35.649   2.5156   34.863   6.4748   35.788   2.7301   58.645   5.5204   59.753   2.2845 -1.108727 5.974396 
1 1 1    4   22   24 o   95.712   2.2461   91.793   3.4071   92.520   7.7209   91.618   3.7967   95.801   4.0297   95.623   1.9853 0.1773758 4.492171 
1 1 1    4   22   25 o   95.219   2.1854   90.233   3.1451   92.704   7.6106   89.724   3.4539   95.813   3.9716   94.624   1.8250 1.188217 4.370859 
1 1 1    4   22   26 o   24.974   4.8176   6.9624   2.0867   4.1426   5.4988   7.4368   2.2554   22.848   8.6902   27.100   4.1613 -4.252295 9.635162 
1 1 1    4   22   27 f   59.722   2.8334   37.224   2.5057   34.669   6.0505   37.753   2.7529   58.145   5.2030   61.299   2.2455 -3.153446 5.666827 
1 1 1    4   22   28 o   37.252   3.7801   15.295   2.1959   13.176   4.6193   15.914   2.4959   34.838   6.8745   39.667   3.1461 -4.828617 7.560182 
1 1 1    4   22   29 o   55.703   2.3054   31.984   2.4338   30.087   4.0965   33.020   3.0256   54.254   3.7753   57.153   2.6470 -2.898533 4.610821 
1 1 1    4   22   30 f   27.171   4.0892   9.0780   2.0577   5.1463   3.6816   10.864   2.4815   21.825   7.2337   32.517   3.8157 -10.69184 8.178411 
1 1 1    4   22   31 o   31.279   4.6150   12.204   2.4091   8.3711   4.9901   13.369   2.7510   26.587   8.4006   35.972   3.8238 -9.384800 9.229949 
1 1 1    4   22   32 o   38.560   4.2141   17.109   2.6910   14.844   5.1878   17.942   3.1476   35.523   7.5312   41.598   3.7834 -6.075283 8.428105 
1 1 1    4   22   33 o   17.615   5.0039   2.7361   2.5547  -5.4220   7.0916   3.9527   2.7386   16.399   7.8251   18.830   6.2388 -2.431011 10.00779 
1 1 1    4   22   34 o   25.209   6.0383   6.5867   2.8741   12.105   7.2003   5.5408   3.1346   28.865   10.094   21.554   6.6290 7.311234 12.07651 
1 1 1    4   22   35 o   25.042   6.5706   0.0000   0.0000  ?   ?    7.7204   3.3320  ?   ?    25.042   6.5706      ?      ? 
1 1 1    4   23    0 o  192.198   3.8812  365.398   13.452  384.061   25.457  358.169   15.844  195.387   6.5305  189.009   4.1960 0.000000 0.000000 
1 1 1    4   23    1 o  217.637   2.8137  474.185   12.239  485.349   17.714  463.989   16.929  220.081   4.0244  215.193   3.9334 4.887558 5.627429 
1 1 1    4   23    2 o  112.502   2.2051  129.660   4.4636  119.935   8.2384  133.700   5.3107  109.415   3.7648  115.590   2.2972 -6.174576 4.410281 
1 1 1    4   23    3 o   92.123   2.3487   86.559   3.9711   80.988   7.1076   89.087   4.7882   89.900   3.9531   94.346   2.5376 -4.445839 4.697474 
1 1 1    4   23    4 o  206.298   2.9328  417.628   11.006  448.145   20.700  405.600   12.995  211.345   4.8972  201.251   3.2286 10.09462 5.865661 
1 1 1    4   23    5 o  159.751   3.1485  258.429   7.8773  251.884   17.988  259.981   8.7622  158.346   5.6800  161.155   2.7186 -2.808548 6.297032 
1 1 1    4   23    6 o  186.448   2.6875  350.552   9.3649  342.143   16.398  354.622   11.408  184.707   4.4389  188.189   3.0311 -3.481277 5.375066 
1 1 1    4   23    7 o  308.390   4.3814  957.431   26.461  951.856   41.840  961.146   34.159  307.460   6.8042  309.320   5.5217 -1.859619 8.762744 
1 1 1    4   23    8 o  204.642   2.9004  418.532   11.009  423.546   19.730  416.265   13.267  205.429   4.8021  203.855   3.2540 1.573257 5.800725 
1 1 1    4   23    9 o   66.622   2.6084   46.019   2.7648   41.968   6.0785   47.076   3.1045   64.662   4.7002   68.582   2.2633 -3.919838 5.216732 
1 1 1    4   23   10 f  112.269   2.8653  120.634   4.3841  134.479   12.284  118.613   4.6931  115.674   5.3098  108.864   2.1555 6.810104 5.730586 
1 1 1    4   23   11 o  175.738   3.4469  313.842   10.350  303.105   20.917  317.323   11.910  173.523   6.0271  177.953   3.3463 -4.430115 6.893747 
1 1 1    4   23   12 o  127.582   2.8824  160.962   5.3237  166.708   13.627  159.927   5.7833  128.766   5.2914  126.398   2.2877 2.367737 5.764737 
1 1 1    4   23   13 o   94.071   2.1128   90.179   3.0481   86.293   7.1194   91.052   3.3728   92.751   3.8379   95.390   1.7679 -2.638535 4.225502 
1 1 1    4   23   14 o  100.876   2.9813  111.718   4.1133   89.397   10.532  115.735   4.4682   94.223   5.5888  107.529   2.0777 -13.30552 5.962506 
1 1 1    4   23   15 o  136.410   2.2191  189.268   5.1505  181.320   10.455  191.816   5.9186  134.401   3.8893  138.419   2.1379 -4.017380 4.438204 
1 1 1    4   23   16 o   99.597   2.1347   95.212   3.3144  106.274   7.8706   92.828   3.6543  102.893   3.8247   96.302   1.8973 6.590965 4.269398 
1 1 1    4   23   17 o  108.675   2.0997  121.875   3.5915  112.773   8.0394  124.145   4.0144  105.980   3.7929  111.369   1.8023 -5.389046 4.199321 
1 1 1    4   23   18 o  105.409   2.1609  113.230   3.7486  108.194   7.9700  114.661   4.2478  103.799   3.8391  107.020   1.9846 -3.221115 4.321767 
1 1 1    4   23   19 o  118.776   2.2048  140.107   4.2484  143.934   9.3806  139.120   4.7652  119.679   3.9191  117.872   2.0213 1.806885 4.409641 
1 1 1    4   23   20 o  118.880   2.2221  136.738   3.9559  149.613   9.8395  134.255   4.3205  121.964   4.0338  115.797   1.8655 6.166824 4.444267 
1 1 1    4   23   21 o  125.724   2.9870  170.822   5.2575  142.984   13.243  176.030   5.7283  118.887   5.5697  132.561   2.1606 -13.67329 5.974070 
1 1 1    4   23   22 o  101.448   2.2758  102.909   3.6531  104.193   8.3063  102.601   4.0676  101.695   4.0839  101.200   2.0097 0.4942551 4.551642 
1 1 1    4   23   23 o  122.740   2.2662  149.139   4.5246  155.365   9.9840  147.529   5.0757  124.150   4.0209  121.330   2.0917 2.819260 4.532448 
1 1 1    4   23   24 o   71.959   2.6304   54.092   2.8783   49.321   6.6982   55.172   3.1876   69.743   4.8020   74.174   2.1488 -4.430763 5.260853 
1 1 1    4   23   25 o   27.118   4.8572   7.8618   1.8552   6.6550   5.8078   7.9989   1.9578   26.076   9.0711   28.159   3.4764 -2.082247 9.714381 
1 1 1    4   23   26 o   86.622   2.2846   77.194   3.0716   73.406   7.0391   78.085   3.4138   85.027   4.1394   88.218   1.9349 -3.191429 4.569252 
1 1 1    4   23   27 o   19.106   4.3442   4.2098   1.9760  -4.8941   5.6215   5.4932   2.1107   15.473   7.2478   22.738   4.7912 -7.265656 8.688319 
1 1 1    4   23   28 o   36.184   3.5974   14.506   2.3030   11.694   3.9441   15.961   2.8368   32.794   6.2384   39.574   3.5842 -6.779217 7.194718 
1 1 1    4   23   29 o   43.024   2.8874   17.999   2.1778   21.330   4.4284   16.936   2.5011   45.233   4.8951   40.815   3.0639 4.417690 5.774864 
1 1 1    4   23   30 o   29.594   3.7856   9.2096   2.0376   10.052   3.6584   8.8310   2.4534   30.007   6.2969   29.181   4.2038 0.8256969 7.571125 
1 1 1    4   23   31 o   30.169   4.6080   8.2190   2.3856   15.789   5.1128   6.1123   2.6972   37.009   7.1632   23.329   5.7987 13.68015 9.216097 
1 1 1    4   23   32 o   31.847   4.6536   11.371   2.3621   12.095   5.3297   11.194   2.6350   31.029   8.3878   32.665   4.0335 -1.635492 9.307208 
1 1 1    4   23   33 o   57.043   4.1010   34.094   3.0214   38.854   8.7798   33.454   3.2179   56.992   7.7027   57.095   2.8180 -0.1033745 8.202037 
1 1 1    4   23   34 o   31.115   5.3026   14.710   3.1298   6.2073   7.4753   16.518   3.4464   23.044   9.6505   39.186   4.3974 -16.14270 10.60512 
1 1 1    4   24    0 f  138.460   3.6661  191.964   10.034  199.768   15.353  186.147   13.256  140.867   5.4676  136.053   4.8854 0.000000 0.000000 
1 1 1    4   24    1 o  173.418   2.1876  299.838   7.4994  309.689   11.600  292.765   9.8298  175.837   3.2985  170.998   2.8742 4.838699 4.375123 
1 1 1    4   24    2 o  222.056   3.1109  486.139   12.657  515.408   23.444  474.097   15.037  226.570   5.1736  217.542   3.4562 9.027649 6.221869 
1 1 1    4   24    3 f   73.696   2.4433   52.346   2.8948   57.921   6.5877   51.012   3.2227   75.996   4.3342   71.395   2.2569 4.601486 4.886630 
1 1 1    4   24    4 o  123.222   2.8665  161.121   5.4978  138.188   12.233  166.925   6.1544  117.302   5.2143  129.142   2.3828 -11.83965 5.732916 
1 1 1    4   24    5 o   95.986   2.1645   0.0000   0.0000  ?   ?    92.204   4.1553  ?   ?    95.986   2.1645      ?      ? 
1 1 1    4   24    6 o  139.644   2.3409  193.603   5.7994  199.202   11.254  191.579   6.7671  140.948   3.9923  138.341   2.4458 2.606232 4.681892 
1 1 1    4   24    7 o  158.851   3.3291  243.163   8.4521  270.492   19.401  236.761   9.3900  163.959   5.9165  153.743   3.0538 10.21558 6.658126 
1 1 1    4   24    8 o  151.249   2.3804  232.347   6.6406  221.076   11.834  237.528   8.0229  148.473   3.9852  154.025   2.6044 -5.552109 4.760778 
1 1 1    4   24    9 f  152.828   2.4964  233.638   7.3021  235.701   12.281  232.510   9.0820  153.298   4.0056  152.357   2.9805 0.9405212 4.992764 
1 1 1    4   24   10 o  113.821   2.2119   0.0000   0.0000  ?   ?   129.677   5.0353  ?   ?   113.821   2.2119      ?      ? 
1 1 1    4   24   11 o   71.206   3.4338   51.390   3.0647   50.390   9.1635   51.516   3.2520   70.676   6.4827   71.736   2.2666 -1.060013 6.867571 
1 1 1    4   24   12 o  147.125   2.5299   0.0000   0.0000  ?   ?   216.760   7.4442  ?   ?   147.125   2.5299      ?      ? 
1 1 1    4   24   13 o  114.419   2.2444  133.790   4.4914  125.953   8.7106  136.629   5.2419  112.022   3.8879  116.816   2.2437 -4.794762 4.488865 
1 1 1    4   24   14 o   74.957   2.5061   55.699   2.6423   57.310   6.9924   55.431   2.8539   75.498   4.6308   74.417   1.9175 1.080894 5.012138 
1 1 1    4   24   15 o  227.686   3.2089  517.665   13.449  530.810   24.505  511.999   16.089  229.493   5.3388  225.879   3.5615 3.613647 6.417752 
1 1 1    4   24   16 o   80.470   2.7982   68.396   4.1751   55.196   7.0050   75.668   5.1995   74.062   4.7292   86.878   2.9924 -12.81666 5.596381 
1 1 1    4   24   17 o   94.492   2.2398   92.300   3.1433   85.466   7.5778   93.720   3.4545   92.221   4.1085   96.764   1.7850 -4.543427 4.479552 
1 1 1    4   24   18 o  168.186   3.2314   0.0000   0.0000  ?   ?   283.853   10.870  ?   ?   168.186   3.2314      ?      ? 
1 1 1    4   24   19 o   36.924   4.8151   16.229   2.1823   11.410   6.2823   16.891   2.3273   32.809   9.2033   41.040   2.8354 -8.230453 9.630171 
1 1 1    4   24   20 o   79.937   2.4831   61.735   2.7573   67.704   7.5192   60.807   2.9638   81.950   4.5876   77.925   1.9017 4.025414 4.966188 
1 1 1    4   24   21 o   55.592   3.2799   37.121   2.3613   23.806   6.0302   39.532   2.5662   48.368   6.2337   62.815   2.0427 -14.44741 6.559842 
1 1 1    4   24   22 o  124.258   2.1107   0.0000   0.0000  ?   ?   154.744   5.2454  ?   ?   124.258   2.1107      ?      ? 
1 1 1    4   24   23 o   69.364   2.7405   50.226   2.5929   46.268   6.9068   50.875   2.7975   67.485   5.1173   71.243   1.9633 -3.758667 5.481028 
1 1 1    4   24   24 o   71.657   2.5523   51.454   2.7583   52.415   6.6721   51.256   3.0293   71.836   4.6440   71.477   2.1191 0.3593750 5.104614 
1 1 1    4   24   25 o   57.402   2.9650   32.749   2.5139   34.528   6.2845   32.410   2.7429   58.020   5.4158   56.785   2.4152 1.234947 5.929953 
1 1 1    4   24   26 o   80.226   2.2871   61.792   2.6060   69.923   6.9590   60.466   2.8105   82.831   4.2007   77.622   1.8104 5.209045 4.574209 
1 1 1    4   24   27 o   46.827   5.0323   25.738   2.2581   21.460   8.2043   26.089   2.3488   42.773   9.7964   50.882   2.3081 -8.109493 10.06467 
1 1 1    4   24   28 o   58.389   2.1271   33.295   2.2699   37.902   4.2834   31.496   2.6767   60.929   3.5151   55.849   2.3963 5.079586 4.254210 
1 1 1    4   24   29 o   42.589   3.3705   0.0000   0.0000  ?   ?    18.550   2.8709  ?   ?    42.589   3.3705      ?      ? 
1 1 1    4   24   30 o   59.681   2.1248   36.813   2.3393   35.300   4.1640   37.511   2.8277   58.516   3.5580   60.846   2.3236 -2.330246 4.249541 
1 1 1    4   24   31 o   38.616   4.2606   18.252   2.5708   13.482   5.1355   19.848   2.9697   33.393   7.8192   43.840   3.3869 -10.44690 8.521213 
1 1 1    4   24   32 o   20.617   5.3067   4.1865   2.4816   6.3409   5.1936   3.5491   2.8250   23.110   8.5233   18.123   6.3243 4.987118 10.61337 
1 1 1    4   24   33 o   27.046   5.6534   10.076   3.0198   6.5737   7.7950   10.694   3.2756   23.491   9.8470   30.600   5.5571 -7.109539 11.30684 
1 1 1    4   25    0 f   65.564   3.9203   37.293   4.5426   60.621   9.3361   30.058   5.1996   77.009   6.1380   54.119   4.8786 0.000000 0.000000 
1 1 1    4   25    1 o  110.685   1.6842  122.855   3.7208  118.191   5.3707  127.160   5.1596  108.657   2.4714  112.713   2.2888 -4.056320 3.368447 
1 1 1    4   25    2 o  209.459   3.8667   0.0000   0.0000  ?   ?   439.904   16.198  ?   ?   209.459   3.8667      ?      ? 
1 1 1    4   25    3 o  166.494   3.3507  280.361   8.5111  275.160   20.130  281.493   9.3919  165.329   6.0880  167.659   2.8009 -2.330505 6.701356 
1 1 1    4   25    4 o  206.917   3.7936  439.607   12.657  414.755   27.561  446.249   14.248  202.807   6.7948  211.028   3.3759 -8.220932 7.587268 
1 1 1    4   25    5 o  207.238   2.9501  427.864   11.274  438.556   20.482  423.217   13.504  208.958   4.9010  205.519   3.2852 3.438339 5.900194 
1 1 1    4   25    6 o  156.901   2.4431  244.777   6.9661  251.405   12.989  242.101   8.2534  158.309   4.1025  155.493   2.6539 2.815033 4.886130 
1 1 1    4   25    7 o   77.393   2.6090   59.060   3.6906   62.504   6.8625   57.659   4.3776   78.913   4.3481   75.872   2.8848 3.041901 5.218065 
1 1 1    4   25    8 o  157.712   2.4606  242.068   6.8647  265.008   13.576  234.188   7.9569  162.499   4.1773  152.925   2.6016 9.573364 4.921146 
1 1 1    4   25    9 o  215.444   3.1848  468.216   13.424  455.946   21.172  476.465   17.359  212.973   4.9705  217.915   3.9830 -4.942383 6.369524 
1 1 1    4   25   10 o  111.297   3.1051   0.0000   0.0000  ?   ?   124.136   6.9118  ?   ?   111.297   3.1051      ?      ? 
1 1 1    4   25   11 o  109.207   2.9180  113.925   4.3631  127.956   12.175  111.858   4.6735  112.714   5.4010  105.699   2.2107 7.014549 5.835939 
1 1 1    4   25   12 o  202.821   3.7653   0.0000   0.0000  ?   ?   412.844   15.274  ?   ?   202.821   3.7653      ?      ? 
1 1 1    4   25   13 o  213.312   4.0476  475.044   15.317  423.579   28.584  495.775   18.142  204.464   6.9900  222.160   4.0830 -17.69566 8.095099 
1 1 1    4   25   14 o   96.277   2.2010   0.0000   0.0000  ?   ?    92.818   4.2381  ?   ?    96.277   2.2010      ?      ? 
1 1 1    4   25   15 o  136.110   2.3677  175.070   5.4467  206.335   11.724  166.464   6.1509  143.304   4.0905  128.917   2.3856 14.38713 4.735323 
1 1 1    4   25   16 o  119.823   2.6088  145.901   6.1755  128.478   9.0999  160.775   8.4080  113.065   4.0242  126.581   3.3212 -13.51596 5.217696 
1 1 1    4   25   17 f   76.143   2.5679   55.695   2.6355   61.776   7.4688   54.831   2.8166   78.285   4.7703   74.001   1.9031 4.284836 5.135874 
1 1 1    4   25   18 o   88.165   2.4983   79.555   3.4610   75.679   7.8170   80.500   3.8600   86.682   4.5090   89.648   2.1528 -2.965744 4.996565 
1 1 1    4   25   19 o   65.456   3.0740   46.037   2.5566   39.527   7.2625   46.958   2.7314   62.442   5.8154   68.470   1.9946 -6.028332 6.147992 
1 1 1    4   25   20 o  114.360   3.2777  144.678   5.2030  114.847   13.032  150.334   5.6749  106.259   6.1323  122.461   2.3170 -16.20176 6.555416 
1 1 1    4   25   21 o  106.410   2.3976  119.866   4.0109  104.268   8.8352  123.915   4.5015  101.621   4.3471  111.200   2.0241 -9.579895 4.795260 
1 1 1    4   25   22 o   60.316   2.9808   36.208   2.5435   37.624   6.6853   35.968   2.7504   60.759   5.5015   59.874   2.2968 0.8851967 5.961662 
1 1 1    4   25   23 o   52.561   3.3369   28.584   2.5021   27.333   6.3651   28.813   2.7212   51.570   6.1713   53.552   2.5407 -1.981319 6.673849 
1 1 1    4   25   24 o   85.833   2.3477   72.342   3.0949   77.638   7.4100   71.222   3.4062   87.425   4.2380   84.242   2.0217 3.182632 4.695463 
1 1 1    4   25   25 o   27.499   4.9512   7.6251   2.0535   8.3495   5.7485   7.5191   2.1985   27.816   9.0390   27.182   4.0440 0.6339970 9.902409 
1 1 1    4   25   26 o   30.453   4.9163   10.108   2.1973   9.7916   5.8780   10.160   2.3691   29.345   9.0882   31.561   3.7532 -2.216007 9.832640 
1 1 1    4   25   27 o   41.472   4.3488   21.127   2.1050   15.165   5.9430   21.982   2.2510   36.284   8.3565   46.659   2.4121 -10.37494 8.697645 
1 1 1    4   25   28 f   24.457   4.4614   6.5483   2.0973   7.0148   3.6930   6.3262   2.5480   24.885   7.0808   24.030   5.4293 0.8544655 8.922753 
1 1 1    4   25   29 o   34.158   3.9338   11.887   2.3725   14.697   4.5765   10.855   2.7744   36.082   6.5863   32.234   4.3034 3.847706 7.867542 
1 1 1    4   25   30 o   33.171   4.3047   10.734   2.2290   15.188   5.2824   9.7687   2.4586   35.754   7.6138   30.587   4.0189 5.166725 8.609395 
1 1 1    4   25   31 o   43.458   3.5921   19.894   2.9414   22.226   5.1978   18.795   3.5676   44.767   5.8054   42.149   4.2321 2.617764 7.184207 
1 1 1    4   25   32 o   22.393   5.6377   6.1346   2.7453   3.3194   7.9677   6.5138   2.9244   21.350   9.4450   23.436   6.1584 -2.085455 11.27535 
1 1 1    4   25   33 o   26.517   6.3157   6.8631   2.8645   17.240   8.1915   5.4173   3.0576   32.067   10.790   20.967   6.5670 11.09962 12.63133 
1 1 1    4   26    0 o  190.197   3.9224  364.222   13.962  362.447   24.395  365.087   17.025  189.666   6.4475  190.728   4.4687 0.000000 0.000000 
1 1 1    4   26    1 o  173.994   2.3815  302.226   8.2691  285.589   11.248  321.793   12.198  168.808   3.3316  179.180   3.4039 -10.37210 4.762989 
1 1 1    4   26    2 f  135.024   3.2434  180.844   7.7609  187.938   15.117  178.305   9.0438  136.672   5.5304  133.377   3.3903 3.294708 6.486843 
1 1 1    4   26    3 o   50.208   5.4252   0.0000   0.0000  ?   ?    25.360   5.4478  ?   ?    50.208   5.4252      ?      ? 
1 1 1    4   26    4 o  109.314   2.2539  124.578   4.4295  108.446   8.0447  131.597   5.3063  103.976   3.8685  114.652   2.3141 -10.67611 4.507846 
1 1 1    4   26    5 o  152.507   2.4275  232.725   6.7385  234.214   12.468  232.111   8.0089  152.773   4.0806  152.241   2.6303 0.5320282 4.854911 
1 1 1    4   26    6 o  131.296   2.2957  173.043   5.4338  172.156   10.189  173.395   6.4236  130.996   3.8890  131.596   2.4406 -0.5995178 4.591382 
1 1 1    4   26    7 o   90.355   2.3798   79.736   3.5580   85.637   7.7294   78.149   4.0079   92.359   4.1844   88.351   2.2682 4.008026 4.759620 
1 1 1    4   26    8 o   60.620   3.1372   38.101   3.1060   34.876   6.5945   39.020   3.5210   58.833   5.6044   62.406   2.8210 -3.573112 6.274334 
1 1 1    4   26    9 o  176.759   4.0963   0.0000   0.0000  ?   ?   313.759   14.481  ?   ?   176.759   4.0963      ?      ? 
1 1 1    4   26   10 o  158.303   3.2650  264.833   8.1920  230.910   17.867  273.863   9.2180  151.282   5.9050  165.323   2.7879 -14.04137 6.530071 
1 1 1    4   26   11 o  108.988   3.0489  115.204   4.4626  125.143   12.636  113.788   4.7700  111.378   5.6725  106.599   2.2374 4.779526 6.097762 
1 1 1    4   26   12 o   42.680   4.9728   25.069   2.6820   11.192   6.6313   27.783   2.9325   32.708   9.5478   52.652   2.7848 -19.94427 9.945660 
1 1 1    4   26   13 o   94.481   2.6306   90.161   4.3140   88.512   8.5544   90.724   4.9958   93.806   4.5596   95.157   2.6250 -1.350716 5.261262 
1 1 1    4   26   14 o   86.409   2.5714   76.969   3.5111   71.690   7.8293   78.298   3.9282   84.398   4.6383   88.421   2.2213 -4.022614 5.142770 
1 1 1    4   26   15 o   42.472   4.6883   20.254   2.4871   16.531   6.8525   20.818   2.6691   39.383   8.9074   45.561   2.9291 -6.178501 9.376608 
1 1 1    4   26   16 o   73.105   2.9266   57.804   3.1633   47.845   7.4320   60.007   3.4957   68.815   5.4000   77.394   2.2584 -8.579605 5.853230 
1 1 1    4   26   17 o   73.299   2.7602   55.340   2.8611   52.180   7.3529   55.904   3.1059   71.889   5.1140   74.710   2.0786 -2.820557 5.520328 
1 1 1    4   26   18 o   89.088   2.5329   85.989   3.3614   70.663   7.8092   89.474   3.7241   83.666   4.6669   94.511   1.9702 -10.84538 5.065726 
1 1 1    4   26   19 o   77.809   2.5890   56.187   2.7114   67.565   7.8399   54.641   2.8897   81.763   4.7943   73.854   1.9563 7.909073 5.178043 
1 1 1    4   26   20 o   74.627   3.7848   57.921   2.8098   54.917   10.705   58.144   2.9119   73.075   7.3244   76.178   1.9113 -3.103256 7.569643 
1 1 1    4   26   21 o   79.498   2.6849   66.712   2.8726   59.919   7.7202   67.803   3.0948   76.752   5.0294   82.244   1.8815 -5.492363 5.369783 
1 1 1    4   26   22 o   58.423   3.0356   37.123   2.5182   31.017   6.2183   38.321   2.7541   55.055   5.6474   61.792   2.2286 -6.737038 6.071218 
1 1 1    4   26   23 o   25.020   4.6682   8.0628   2.2692   0.3117   5.9297   9.3926   2.4561   19.617   8.4186   30.423   4.0366 -10.80598 9.336349 
1 1 1    4   26   24 o   52.483   3.1638   25.419   2.4014   32.326   6.4263   24.298   2.5889   55.858   5.7524   49.107   2.6360 6.750446 6.327599 
1 1 1    4   26   25 o   53.703   3.1866   30.228   2.2719   28.889   6.2658   30.431   2.4379   52.433   5.9750   54.972   2.2174 -2.539299 6.373191 
1 1 1    4   26   26 o   27.041   5.7389   6.4389   2.0207   10.449   7.8782   6.1565   2.0906   30.030   10.553   24.052   4.5126 5.978365 11.47779 
1 1 1    4   26   27 o   37.303   4.4904   16.351   2.2413   13.562   5.7312   16.854   2.4353   33.906   8.4679   40.699   2.9918 -6.792660 8.980862 
1 1 1    4   26   28 o   19.291   4.3593   4.2630   1.9830   1.4674   3.7345   5.3608   2.3402   16.587   6.8755   21.994   5.3612 -5.407738 8.718657 
1 1 1    4   26   29 o   22.535   4.9276   5.2674   2.1187   7.0412   4.6097   4.7924   2.3857   24.397   8.0942   20.673   5.6223 3.723576 9.855277 
1 1 1    4   26   30 o   30.619   4.7515   12.357   2.2802   8.3301   5.4897   13.196   2.5067   25.611   8.8277   35.626   3.5181 -10.01481 9.502949 
1 1 1    4   26   31 o   24.218   5.5345   6.7586   2.8500   9.5060   5.2409   5.6050   3.3960   26.816   8.6230   21.619   6.9403 5.197153 11.06903 
1 1 1    4   26   32 o   27.349   5.8931   8.4480   2.5292   12.757   8.0252   7.9728   2.6650   28.282   10.562   26.416   5.2303 1.865879 11.78629 
1 1 1    4   27    0 o  146.915   3.3943  205.649   8.3844  238.647   18.046  196.565   9.4684  153.843   5.8837  139.987   3.3863 0.000000 0.000000 
1 1 1    4   27    1 o  143.975   2.0224  208.845   5.7717  197.794   8.6263  217.803   7.7662  140.487   3.0702  147.464   2.6333 -6.976974 4.044738 
1 1 1    4   27    2 o  110.410   2.9261  126.175   5.3327  115.679   11.165  129.277   6.0698  107.215   5.2068  113.605   2.6714 -6.390770 5.852162 
1 1 1    4   27    3 o   87.506   2.2766   0.0000   0.0000  ?   ?    76.669   3.9843  ?   ?    87.506   2.2766      ?      ? 
1 1 1    4   27    4 o  104.107   3.1311  106.173   4.7920  112.993   12.111  104.907   5.2178  105.872   5.7198  102.342   2.5492 3.530319 6.262154 
1 1 1    4   27    5 o  132.872   2.8558   0.0000   0.0000  ?   ?   176.911   7.5890  ?   ?   132.872   2.8558      ?      ? 
1 1 1    4   27    6 o   83.331   2.9091   70.371   4.8014   63.601   7.0741   76.153   6.5380   79.552   4.4463   87.111   3.7527 -7.559128 5.818245 
1 1 1    4   27    7 o  131.604   2.8208   0.0000   0.0000  ?   ?   173.552   7.4247  ?   ?   131.604   2.8208      ?      ? 
1 1 1    4   27    8 o  132.025   2.6631  174.906   7.0134  158.272   9.7808  192.511   10.062  125.549   3.8952  138.501   3.6325 -12.95258 5.326121 
1 1 1    4   27    9 o  139.885   3.4946  189.602   8.6493  213.069   17.189  181.645   10.009  145.256   5.9167  134.514   3.7203 10.74164 6.989141 
1 1 1    4   27   10 o  122.461   3.0988  148.838   5.3611  153.535   14.113  148.046   5.7956  123.344   5.7210  121.577   2.3835 1.766701 6.197602 
1 1 1    4   27   11 o   95.287   2.3034   0.0000   0.0000  ?   ?    90.933   4.3896  ?   ?    95.287   2.3034      ?      ? 
1 1 1    4   27   12 o   36.706   6.3483   14.829   2.8869   11.376   10.327   15.121   3.0067   34.613   12.091   38.798   3.8748 -4.184952 12.69651 
1 1 1    4   27   13 o   89.685   2.7876   81.196   4.2650   80.188   8.6872   81.516   4.8957   89.195   4.8698   90.175   2.7145 -0.9801559 5.575240 
1 1 1    4   27   14 o   42.911   4.4866   17.485   2.2544   20.944   7.2974   17.120   2.3703   44.507   8.5023   41.315   2.8686 3.191093 8.973139 
1 1 1    4   27   15 o   91.051   2.9052   87.483   4.8973   71.670   8.2800   95.991   6.0736   84.296   4.9113   97.807   3.1049 -13.51123 5.810457 
1 1 1    4   27   16 o   47.217   4.3473   24.780   2.2086   20.788   7.1533   25.201   2.3220   44.289   8.3806   50.146   2.3153 -5.856682 8.694558 
1 1 1    4   27   17 o   81.998   2.7104   66.538   3.5660   69.627   8.0208   65.777   3.9811   83.004   4.8316   80.992   2.4577 2.012154 5.420744 
1 1 1    4   27   18 o   79.849   2.6979   65.282   2.8444   62.787   7.9649   65.647   3.0453   78.746   5.0574   80.952   1.8809 -2.206444 5.395794 
1 1 1    4   27   19 o   84.387   2.5403   77.422   3.0292   63.799   7.5112   80.068   3.3103   79.380   4.7312   89.395   1.8515 -10.01544 5.080561 
1 1 1    4   27   20 o   43.636   4.8481   25.220   2.3207   14.059   6.8023   26.691   2.4689   35.716   9.3958   51.556   2.3943 -15.84030 9.696117 
1 1 1    4   27   21 o   58.301   3.4404   37.735   2.5617   30.549   7.0920   38.813   2.7472   54.415   6.5166   62.187   2.2088 -7.771954 6.880760 
1 1 1    4   27   22 o   68.541   3.4992   45.659   2.6149   51.074   9.3745   45.202   2.7230   69.981   6.6979   67.100   2.0291 2.880882 6.998460 
1 1 1    4   27   23 o   80.270   2.3832   67.353   2.7836   62.162   6.8564   68.378   3.0459   78.005   4.3948   82.534   1.8453 -4.529083 4.766496 
1 1 1    4   27   24 o   71.202   2.4839   50.875   2.5490   52.679   6.5326   50.551   2.7684   71.501   4.5682   70.902   1.9523 0.5988464 4.967870 
1 1 1    4   27   25 o   55.239   2.9941   31.336   2.2485   31.533   6.1112   31.305   2.4181   54.746   5.5814   55.732   2.1694 -0.9854088 5.988147 
1 1 1    4   27   26 o   22.555   5.7021   4.3354   2.0287   6.2680   7.6799   4.1904   2.1034   25.511   10.121   19.600   5.2565 5.911491 11.40424 
1 1 1    4   27   27 o   18.903   4.8849   3.6652   2.1047   0.4402   5.6322   4.1887   2.2690   18.335   8.0378   19.470   5.5536 -1.134237 9.769785 
1 1 1    4   27   28 o   25.979   4.2728   7.8134   2.0464   6.6992   3.8894   8.2400   2.4065   23.925   7.3893   28.032   4.2923 -4.107740 8.545512 
1 1 1    4   27   29 o   15.527   5.1695  -0.3981   2.2854  -1.9881   8.2555  -0.2661   2.3784   19.260   8.9383   11.795   5.1963 7.464896 10.33900 
1 1 1    4   27   30 o   19.280   5.1323   3.8911   2.3181   2.7997   5.7265   4.1050   2.5351   19.600   8.3375   18.961   5.9873 0.6391926 10.26459 
1 1 1    4   27   31 o   23.654   5.9007   7.6126   3.5319   2.7772   7.9997   8.7833   3.9364   20.849   9.3246   26.459   7.2336 -5.609814 11.80144 
1 1 1    4   28    0 f   87.256   2.5171   0.0000   0.0000  ?   ?    76.389   4.3846  ?   ?    87.256   2.5171 0.000000 0.000000 
1 1 1    4   28    1 o   77.841   1.6999   59.077   2.5959   52.985   3.3038   68.906   4.1968   72.741   2.2709   82.940   2.5300 -10.19859 3.399725 
1 1 1    4   28    2 o  108.440   2.9838  113.374   4.6429  125.143   12.195  111.378   5.0211  111.423   5.4722  105.456   2.3806 5.966827 5.967587 
1 1 1    4   28    3 o  126.821   2.3683  165.777   5.5206  149.727   9.7549  173.339   6.6961  122.099   3.9947  131.543   2.5452 -9.443756 4.736624 
1 1 1    4   28    4 o   57.315   4.6705   31.280   3.1221   35.759   10.487   30.844   3.2703   59.159   8.8636   55.471   2.9478 3.687473 9.340937 
1 1 1    4   28    5 o  118.660   3.2055  142.135   5.3847  140.873   13.998  142.354   5.8336  118.109   5.9258  119.212   2.4467 -1.102898 6.411059 
1 1 1    4   28    6 o  112.531   3.2728  126.482   5.8699  128.915   13.237  125.886   6.5490  112.997   5.8572  112.065   2.9220 0.9324036 6.545572 
1 1 1    4   28    7 f  153.278   3.3346  226.751   7.3219  250.541   19.267  222.735   7.9158  157.461   6.1180  149.096   2.6546 8.364868 6.669117 
1 1 1    4   28    8 o  128.934   3.3478  169.842   7.5597  161.976   14.669  172.686   8.8212  126.669   5.7904  131.200   3.3617 -4.531227 6.695524 
1 1 1    4   28    9 f  116.626   3.2695  142.848   5.4368  128.404   13.659  145.567   5.9265  112.707   6.0594  120.544   2.4582 -7.836288 6.539095 
1 1 1    4   28   10 o  156.324   3.4340  245.199   7.9025  247.663   19.670  244.724   8.6296  156.399   6.2883  156.248   2.7615 0.1506805 6.867983 
1 1 1    4   28   11 f  111.244   2.6672  130.074   5.4124  109.715   9.4924  139.882   6.5883  104.374   4.5473  118.114   2.7890 -13.73924 5.334435 
1 1 1    4   28   12 o   78.227   3.1727   64.008   4.1006   57.390   8.5157   66.006   4.6788   75.329   5.6523   81.124   2.8837 -5.794586 6.345437 
1 1 1    4   28   13 o  110.214   2.6430  128.433   5.2793  106.257   9.3069  138.953   6.4104  102.705   4.5309  117.723   2.7227 -15.01743 5.285979 
1 1 1    4   28   14 o   68.871   3.6157   52.106   4.3127   39.104   7.9209   57.585   5.1417   62.031   6.3846   75.711   3.3956 -13.68000 7.231440 
1 1 1    4   28   15 o   55.470   4.0111   33.804   3.4570   27.075   7.5339   35.598   3.8908   51.418   7.3261   59.522   3.2684 -8.103317 8.022157 
1 1 1    4   28   16 o   74.528   2.8063   49.695   2.8683   65.039   8.2637   47.593   3.0585   80.149   5.1552   68.908   2.2192 11.24069 5.612599 
1 1 1    4   28   17 o   26.127   5.3943   6.9998   2.2517   4.7867   7.1227   7.2456   2.3734   25.475   9.8364   26.779   4.4315 -1.304199 10.78852 
1 1 1    4   28   18 o   83.019   2.6808   68.154   2.9413   71.446   8.4020   67.694   3.1399   83.857   5.0097   82.181   1.9104 1.676590 5.361569 
1 1 1    4   28   19 o   96.613   3.8245  110.632   5.1577   74.242   12.156  118.622   5.6958   84.584   7.1858  108.642   2.6214 -24.05724 7.649041 
1 1 1    4   28   20 o  111.324   2.3832  129.737   4.2196  117.286   9.2426  133.015   4.7427  107.511   4.2984  115.138   2.0596 -7.627060 4.766376 
1 1 1    4   28   21 o   35.798   4.8766   13.291   2.2531   14.164   6.5543   13.174   2.3993   35.501   9.1694   36.096   3.3235 -0.5956116 9.753144 
1 1 1    4   28   22 o   90.908   3.1609   79.582   3.4606   91.123   11.178   78.358   3.6394   93.516   5.9764   88.300   2.0608 5.215645 6.321766 
1 1 1    4   28   23 o   38.865   4.5163   17.921   2.3900   13.871   5.8712   18.725   2.6167   34.757   8.5040   42.972   3.0446 -8.215229 9.032573 
1 1 1    4   28   24 o   37.156   4.5125   14.935   2.2831   15.036   5.9714   14.918   2.4708   36.028   8.4285   38.283   3.2270 -2.254837 9.025090 
1 1 1    4   28   25 f   25.878   4.3705   9.6627   2.1976   0.4493   5.4421   11.458   2.4022   18.329   7.9682   33.427   3.5933 -15.09750 8.740945 
1 1 1    4   28   26 o   49.706   3.6400   29.491   2.2889   21.902   6.1402   30.716   2.4667   44.320   6.9272   55.092   2.2388 -10.77188 7.279946 
1 1 1    4   28   27 o   29.033   5.0806   9.5251   2.4534   9.9022   5.8328   9.4440   2.7043   28.132   9.1020   29.935   4.5169 -1.802765 10.16116 
1 1 1    4   28   28 o   35.797   3.8796   14.751   2.5255   12.015   4.0989   16.425   3.2065   32.087   6.6134   39.508   4.0580 -7.421249 7.759160 
1 1 1    4   28   29 f   18.248   5.7186   1.6858   2.9294   0.3114   8.9716   1.8498   3.0993   20.757   9.5069   15.739   6.3583 5.017972 11.43714 
1 1 1    4   28   30 o   47.304   4.2819   26.224   3.7589   23.270   6.3455   27.820   4.6656   43.936   7.2212   50.672   4.6037 -6.735214 8.563874 
1 1 1    4   29    0 o   59.205   5.5260   38.039   3.3030   35.720   10.916   38.272   3.4655   56.773   10.685   61.637   2.8239 0.000000 0.000000 
1 1 1    4   29    1 o  110.847   1.8878  120.782   4.1164  111.120   5.2816  135.732   6.5698  105.320   2.5074  116.373   2.8227 -11.05315 3.775575 
1 1 1    4   29    2 o   56.519   3.7886   38.024   3.1157   23.897   6.8696   41.682   3.4960   48.542   7.0759   64.495   2.7103 -15.95244 7.577157 
1 1 1    4   29    3 o  100.798   2.5099  102.593   4.2614  100.801   8.8315  103.136   4.8652  100.123   4.4103  101.473   2.3973 -1.350121 5.019737 
1 1 1    4   29    4 o  116.264   3.1946  145.314   6.0119  120.027   12.553  152.840   6.8484  109.036   5.7562  123.492   2.7728 -14.45522 6.389210 
1 1 1    4   29    5 o  124.642   2.5067   0.0000   0.0000  ?   ?   155.646   6.2488  ?   ?   124.642   2.5067      ?      ? 
1 1 1    4   29    6 o  108.980   3.4672  113.479   5.7692  129.427   14.126  110.287   6.3203  113.089   6.2454  104.871   3.0134 8.217567 6.934384 
1 1 1    4   29    7 o  112.683   3.3135  126.385   5.0828  129.939   13.966  125.842   5.4570  113.293   6.1636  112.072   2.4346 1.221733 6.626994 
1 1 1    4   29    8 o  122.892   3.5107  153.483   7.2011  150.146   15.085  154.468   8.1952  121.731   6.1960  124.052   3.3031 -2.320885 7.021459 
1 1 1    4   29    9 o  125.735   3.2980  159.197   5.8158  159.482   15.321  159.148   6.2863  125.456   6.1063  126.015   2.4943 -0.5582962 6.596088 
1 1 1    4   29   10 o  163.624   2.8554   0.0000   0.0000  ?   ?   268.500   9.3443  ?   ?   163.624   2.8554      ?      ? 
1 1 1    4   29   11 o  161.356   3.5405  283.579   8.9996  228.927   19.337  298.689   10.168  150.162   6.4388  172.551   2.9464 -22.38898 7.080926 
1 1 1    4   29   12 o  155.031   3.7266   0.0000   0.0000  ?   ?   241.717   11.555  ?   ?   155.031   3.7266      ?      ? 
1 1 1    4   29   13 o   73.558   3.1360   55.555   3.4397   53.124   8.3063   56.058   3.7789   72.352   5.7402   74.765   2.5272 -2.413109 6.271909 
1 1 1    4   29   14 o  113.416   2.6566  132.595   5.4981  121.682   9.8784  137.493   6.6179  109.793   4.4986  117.039   2.8272 -7.246674 5.313268 
1 1 1    4   29   15 o   62.694   3.6697   42.482   3.7365   35.282   7.7605   44.655   4.2632   58.739   6.6058   66.648   3.1983 -7.908955 7.339366 
1 1 1    4   29   16 o   36.986   5.3841   16.138   2.3146   11.929   7.6130   16.567   2.4296   33.376   10.344   40.596   2.9925 -7.219711 10.76816 
1 1 1    4   29   17 o   24.975   5.5609   6.3579   2.3646   4.3685   7.2225   6.5968   2.5026   24.956   9.8416   24.994   5.1806 -0.3781128E-01 11.12181 
1 1 1    4   29   18 o   53.601   3.8130   31.571   3.1401   25.826   6.9704   33.034   3.5173   49.927   6.9806   57.276   3.0705 -7.348751 7.626020 
1 1 1    4   29   19 o   58.525   3.3522   32.176   2.7822   39.073   7.5489   31.092   2.9929   61.472   6.1401   55.579   2.6925 5.893070 6.704488 
1 1 1    4   29   20 o   39.480   4.7995   16.506   2.3268   16.742   6.9131   16.476   2.4710   38.568   9.0985   40.391   3.0588 -1.822712 9.598952 
1 1 1    4   29   21 o   47.400   3.8927   23.385   2.6093   23.245   6.7298   23.410   2.8308   46.681   7.2082   48.118   2.9415 -1.436382 7.785314 
1 1 1    4   29   22 o   27.983   5.9199   8.1540   2.5192   7.5201   8.7798   8.2109   2.6298   27.790   10.881   28.177   4.6666 -0.3861847 11.83979 
1 1 1    4   29   23 o   29.935   4.9629   10.490   2.2788   8.6147   5.9143   10.817   2.4694   27.402   9.1684   32.467   3.8030 -5.064598 9.925803 
1 1 1    4   29   24 o   28.459   5.0405   9.0998   2.2576   8.5491   5.9741   9.1915   2.4384   27.100   9.2146   29.818   4.0888 -2.717850 10.08103 
1 1 1    4   29   25 o   29.406   5.5088   9.7334   1.8571   9.4896   8.1084   9.7469   1.9078   27.948   10.575   30.865   3.0905 -2.917511 11.01764 
1 1 1    4   29   26 o   30.027   5.0360   9.4207   2.4268   12.212   5.8774   8.8470   2.6645   31.122   8.9578   28.933   4.6047 2.189621 10.07199 
1 1 1    4   29   27 o   21.703   5.6699   4.5815   2.8260   7.5750   5.9731   3.7182   3.2078   24.727   9.1365   18.679   6.7169 6.048771 11.33989 
1 1 1    4   29   28 o   34.513   4.8952   11.202   2.8214   21.409   6.2429   8.5822   3.1628   41.788   7.7604   27.238   5.9691 14.54949 9.790496 
1 1 1    4   29   29 o   26.534   4.7807   9.7312   2.8490   3.4507   5.2182   12.398   3.4005   19.506   8.1090   33.562   5.0660 -14.05641 9.561356 
1 1 1    4   30    0 o  132.305   3.4369   0.0000   0.0000  ?   ?   175.749   9.0808  ?   ?   132.305   3.4369 0.000000 0.000000 
1 1 1    4   30    1 o   76.651   1.8102   57.000   2.6997   51.360   3.3806   66.928   4.4851   71.598   2.3608   81.705   2.7447 -10.10630 3.620375 
1 1 1    4   30    2 o  125.585   2.5758  159.888   6.0632  154.216   10.521  162.708   7.4190  123.799   4.2494  127.371   2.9124 -3.571762 5.151630 
1 1 1    4   30    3 o  104.756   2.5036  112.210   4.5469  106.199   8.9452  114.304   5.2798  102.713   4.3544  106.799   2.4719 -4.085609 5.007123 
1 1 1    4   30    4 o   46.589   4.6696   23.161   2.9688   21.247   7.5337   23.513   3.2302   44.783   8.7226   48.394   3.3374 -3.611683 9.339250 
1 1 1    4   30    5 o   55.396   4.1816   35.527   3.1998   25.056   7.7812   37.658   3.5104   49.515   7.8574   61.277   2.8644 -11.76160 8.363218 
1 1 1    4   30    6 o  134.226   2.5932   0.0000   0.0000  ?   ?   180.594   6.9615  ?   ?   134.226   2.5932      ?      ? 
1 1 1    4   30    7 f   95.126   3.7618   90.868   5.0245   92.146   13.250   90.654   5.4301   95.177   6.9606   95.074   2.8557 0.1021194 7.523597 
1 1 1    4   30    8 o  133.480   3.5406  181.951   7.1517  176.555   17.016  183.108   7.8816  131.856   6.4525  135.104   2.9169 -3.247345 7.081166 
1 1 1    4   30    9 o   80.382   4.3395   83.981   4.2586   43.944   10.896   91.199   4.6266   65.380   8.3332   95.385   2.4252 -30.00510 8.678917 
1 1 1    4   30   10 o   76.448   5.0103   74.570   4.1596   43.240   12.508   78.466   4.4107   64.436   9.7056   88.460   2.4930 -24.02404 10.02069 
1 1 1    4   30   11 o  167.796   2.8034  288.927   8.4834  270.971   15.640  296.412   10.098  163.763   4.7752  171.828   2.9384 -8.065674 5.606843 
1 1 1    4   30   12 o  110.963   2.7828  125.981   5.5291  119.612   10.347  128.526   6.5412  108.781   4.7560  113.144   2.8906 -4.362686 5.565587 
1 1 1    4   30   13 o   29.365   6.1146   8.1117   2.8784   9.8724   8.1468   7.8606   3.0768   31.442   10.761   27.288   5.8107 4.154428 12.22927 
1 1 1    4   30   14 o   43.650   4.9704   18.332   3.0424   22.360   8.0113   17.653   3.2887   45.473   9.1304   41.826   3.9314 3.646931 9.940784 
1 1 1    4   30   15 o  111.357   2.8284  126.927   6.1157  118.765   9.7276  132.262   7.8643  108.195   4.4954  114.520   3.4336 -6.325264 5.656702 
1 1 1    4   30   16 o   97.954   2.7211  100.028   4.6762   90.520   8.9136  103.639   5.4928   94.376   4.7224  101.533   2.7050 -7.155991 5.442194 
1 1 1    4   30   17 o   33.734   5.2116   15.580   2.2292   6.5744   7.1962   16.536   2.3445   26.944   10.014   40.524   2.8928 -13.57980 10.42327 
1 1 1    4   30   18 o   67.916   4.2423   49.269   2.9404   45.977   10.762   49.534   3.0566   65.618   8.2006   70.213   2.1767 -4.594643 8.484527 
1 1 1    4   30   19 o   43.190   3.9525   15.951   2.1205   24.129   7.0207   15.130   2.2244   47.665   7.3646   38.715   2.8727 8.949821 7.905062 
1 1 1    4   30   20 o   39.956   4.9004   22.049   2.2044   11.680   6.4901   23.401   2.3438   31.742   9.4940   48.170   2.4328 -16.42814 9.800733 
1 1 1    4   30   21 o   43.637   4.4738   24.152   2.1629   16.075   6.3256   25.222   2.3016   37.268   8.6466   50.006   2.3013 -12.73869 8.947622 
1 1 1    4   30   22 o   70.998   3.7338   53.656   3.1807   52.218   9.8029   53.825   3.3626   69.001   7.1035   72.995   2.3033 -3.993721 7.467561 
1 1 1    4   30   23 o   20.786   5.2412   4.4894   2.4180   2.6868   5.8512   4.8607   2.6553   20.630   8.5822   20.941   6.0188 -0.3111916 10.48238 
1 1 1    4   30   24 f   20.297   4.6926   4.7815   2.5969  -4.0234   5.7467   7.0409   2.9110   15.561   7.2962   25.033   5.9033 -9.472015 9.385293 
1 1 1    4   30   25 f   23.151   5.0697   6.8091   2.5509   1.8828   6.1449   7.8348   2.8040   19.794   8.5339   26.509   5.4753 -6.715290 10.13934 
1 1 1    4   30   26 o   37.689   4.6992   16.150   2.8105   16.759   6.0596   15.983   3.1723   36.426   8.4704   38.952   4.0721 -2.526443 9.398359 
1 1 1    4   30   27 o   47.698   2.9229   24.037   2.7321   24.631   4.3308   23.644   3.5212   47.918   4.5190   47.477   3.7083 0.4408226 5.845754 
1 1 1    4   30   28 o   39.748   4.6836   17.771   3.0732   20.472   6.3565   16.947   3.5107   39.840   8.2555   39.657   4.4264 0.1832008 9.367290 
1 1 1    4   31    0 o  132.128   2.9134   0.0000   0.0000  ?   ?   175.106   7.6904  ?   ?   132.128   2.9134 0.000000 0.000000 
1 1 1    4   31    1 o   90.709   2.2160   83.031   3.9205   80.494   6.2309   84.693   5.0441   89.518   3.4803   91.901   2.7443 -2.383057 4.432091 
1 1 1    4   31    2 o   73.408   3.0985   60.356   3.5893   44.367   7.4871   65.127   4.0899   66.213   5.6538   80.604   2.5371 -14.39121 6.196985 
1 1 1    4   31    3 o  107.227   2.5474  119.101   4.7532  108.264   9.1968  123.050   5.5523  103.659   4.4361  110.795   2.5057 -7.135498 5.094801 
1 1 1    4   31    4 o   51.304   4.1932   28.496   3.2100   23.969   7.4703   29.522   3.5549   48.389   7.7190   54.218   3.2783 -5.829071 8.386315 
1 1 1    4   31    5 o  127.375   2.6990  165.279   6.6306  155.093   10.741  171.551   8.4282  124.054   4.3292  130.695   3.2244 -6.641335 5.398005 
1 1 1    4   31    6 o   89.102   2.8568   81.208   4.1593   77.771   8.9261   82.161   4.7008   87.694   5.0893   90.510   2.5969 -2.815941 5.713586 
1 1 1    4   31    7 o  123.709   2.9608   0.0000   0.0000  ?   ?   153.644   7.3257  ?   ?   123.709   2.9608      ?      ? 
1 1 1    4   31    8 f  121.213   2.5251   0.0000   0.0000  ?   ?   147.355   6.1214  ?   ?   121.213   2.5251      ?      ? 
1 1 1    4   31    9 o   61.621   4.0823   42.021   3.3537   33.994   8.8383   43.372   3.6248   57.503   7.6851   65.738   2.7570 -8.235580 8.164691 
1 1 1    4   31   10 o   26.309   6.5371   6.8393   3.0373  -3.5848   12.361   7.5091   3.1333   25.976   11.605   26.642   6.0216 -0.6654739 13.07415 
1 1 1    4   31   11 o   58.257   3.9433   34.632   3.1993   34.340   8.4535   34.680   3.4564   57.762   7.3175   58.751   2.9415 -0.9893379 7.886571 
1 1 1    4   31   12 o   52.132   4.9981   32.159   3.8665   22.353   8.1177   35.037   4.3974   45.330   9.2739   58.933   3.7308 -13.60250 9.996249 
1 1 1    4   31   13 o   70.845   3.2904   53.059   3.3921   47.928   8.2991   54.088   3.7167   68.317   6.0739   73.373   2.5328 -5.056145 6.580855 
1 1 1    4   31   14 o   53.075   4.2718   29.422   3.2266   28.175   8.2090   29.650   3.5090   51.906   7.9076   54.245   3.2344 -2.338993 8.543550 
1 1 1    4   31   15 o  111.430   3.8467  134.582   7.1963  112.993   14.279  141.932   8.3318  104.322   6.8438  118.539   3.5144 -14.21735 7.693427 
1 1 1    4   31   16 o   39.553   6.4752   14.673   2.6535   20.418   11.120   14.326   2.7325   41.499   12.430   37.606   3.6330 3.893166 12.95049 
1 1 1    4   31   17 o   71.217   3.3520   60.435   3.3419   40.200   7.8172   64.960   3.6967   62.070   6.2971   80.365   2.2999 -18.29546 6.703964 
1 1 1    4   31   18 o   42.113   4.7197   19.286   2.3146   18.690   7.1057   19.357   2.4481   40.455   9.0156   43.771   2.7965 -3.316208 9.439361 
1 1 1    4   31   19 o   59.282   3.5700   42.051   2.8932   28.905   6.9926   44.766   3.1779   51.953   6.7297   66.611   2.3854 -14.65852 7.140004 
1 1 1    4   31   20 o   15.740   4.8231   0.6117   2.5040  -6.0824   6.3637   1.8380   2.7238   15.818   7.4925   15.663   6.0754 0.1553717 9.646166 
1 1 1    4   31   21 o   29.111   4.9132   11.249   2.3685   5.4130   6.0824   12.292   2.5715   23.626   9.0965   34.595   3.7165 -10.96902 9.826445 
1 1 1    4   31   22 o   48.755   5.4312   26.870   3.1334   27.465   9.3681   26.796   3.3249   46.369   10.365   51.140   3.2508 -4.771282 10.86247 
1 1 1    4   31   23 o   36.351   4.9798   17.521   2.5621   11.332   6.2638   18.764   2.8077   29.960   9.4024   42.743   3.2844 -12.78289 9.959542 
1 1 1    4   31   24 o   29.412   6.2180   9.1197   2.9312   14.062   8.4601   8.4455   3.1247   31.542   10.950   27.281   5.8941 4.260944 12.43593 
1 1 1    4   31   25 o   17.142   5.2067   1.6018   2.8574  -0.4577   6.2325   2.1499   3.2153   17.912   8.1105   16.371   6.5314 1.541273 10.41344 
1 1 1    4   31   26 o   35.191   4.9102   15.904   3.1093   11.704   5.4439   17.937   3.7880   29.642   8.6502   40.741   4.6489 -11.09925 9.820319 
1 1 1    4   31   27 o   18.908   5.0048   4.0016   2.6137   1.9222   4.5321   5.0377   3.1993   17.337   7.3973   20.480   6.7432 -3.142778 10.00954 
1 1 1    4   32    0 o   31.314   7.3169   14.394   3.0069   8.9269   10.487   14.884   3.1387   24.821   14.005   37.807   4.2433 0.000000 0.000000 
1 1 1    4   32    1 o   89.250   2.7451   77.774   4.4173   85.850   8.4818   74.769   5.1744   92.209   4.5992   86.291   2.9982 5.918198 5.490173 
1 1 1    4   32    2 o   55.593   3.7353   33.005   3.1183   28.717   7.2699   33.972   3.4520   53.018   6.8560   58.168   2.9673 -5.149555 7.470579 
1 1 1    4   32    3 o   91.357   2.7065   87.368   4.1815   77.713   8.3848   90.564   4.8242   87.691   4.7809   95.023   2.5384 -7.331787 5.412968 
1 1 1    4   32    4 o   63.465   3.5332   44.175   3.4292   35.451   7.6388   46.377   3.8376   58.958   6.4781   67.973   2.8229 -9.014748 7.066477 
1 1 1    4   32    5 o   79.909   3.2103   64.834   4.7525   63.589   8.4600   65.408   5.7446   79.192   5.3415   80.625   3.5625 -1.433647 6.420524 
1 1 1    4   32    6 o   62.734   3.7370   42.295   3.8107   35.774   7.9465   44.243   4.3426   59.133   6.7191   66.334   3.2733 -7.200859 7.474058 
1 1 1    4   32    7 o   76.456   3.3405   64.435   4.0403   50.453   8.5494   68.456   4.5845   70.343   6.0770   82.569   2.7762 -12.22646 6.681059 
1 1 1    4   32    8 o   84.416   2.9213   69.491   3.8141   75.894   9.0883   68.122   4.2021   86.448   5.2566   82.385   2.5503 4.062462 5.842550 
1 1 1    4   32    9 o   28.580   5.7975   8.9689   2.9339   6.2675   7.5022   9.4566   3.1878   27.151   10.198   30.008   5.5181 -2.856812 11.59506 
1 1 1    4   32   10 o   77.038   3.3381   65.639   3.7191   52.604   8.8683   68.420   4.0968   71.544   6.1978   82.533   2.4819 -10.98936 6.676291 
1 1 1    4   32   11 f   81.115   3.0398   70.790   3.7383   60.364   8.5615   73.246   4.1553   76.830   5.5717   85.400   2.4329 -8.569519 6.079700 
1 1 1    4   32   12 o   67.562   3.3126   44.933   3.2864   48.610   8.3253   44.254   3.5769   68.782   6.0520   66.343   2.6957 2.438591 6.625225 
1 1 1    4   32   13 o   30.210   5.4412   11.576   2.8335   4.1113   7.5723   12.791   3.0555   24.937   9.9945   35.483   4.3055 -10.54630 10.88245 
1 1 1    4   32   14 f   61.008   3.6226   41.028   3.0737   34.207   7.7427   42.304   3.3489   57.191   6.7692   64.826   2.5830 -7.634628 7.245250 
1 1 1    4   32   15 o   31.360   5.7347   7.9217   2.9484   17.281   7.2542   6.0697   3.2270   39.016   9.3949   23.704   6.5787 15.31186 11.46930 
1 1 1    4   32   16 o   40.558   5.1418   20.118   2.6005   14.781   7.2178   20.914   2.7877   35.658   9.8159   45.458   3.0662 -9.800812 10.28363 
1 1 1    4   32   17 f   51.823   5.6358   30.122   2.8443   29.140   10.449   30.201   2.9560   48.995   10.942   54.651   2.7044 -5.655476 11.27152 
1 1 1    4   32   18 o   26.252   5.1578   8.3893   2.3107   3.5149   6.9886   8.9876   2.4484   22.942   9.4479   29.561   4.1413 -6.619116 10.31566 
1 1 1    4   32   19 o   44.793   4.8220   25.194   2.6629   17.865   7.0289   26.422   2.8774   38.573   9.2225   51.013   2.8203 -12.43938 9.644066 
1 1 1    4   32   20 o   27.807   5.2093   9.9465   2.5716   4.6374   6.9517   10.788   2.7680   23.389   9.4922   32.224   4.2949 -8.835066 10.41864 
1 1 1    4   32   21 o   38.650   5.0134   18.651   2.8058   14.233   6.5391   19.648   3.1063   33.638   9.3745   43.661   3.5573 -10.02279 10.02675 
1 1 1    4   32   22 o   39.220   5.9373   23.352   2.7663   11.657   9.7646   24.372   2.8845   29.629   11.501   48.812   2.9547 -19.18268 11.87455 
1 1 1    4   32   23 o   18.131   5.2765   2.8357   2.5258  -6.4394   8.7478   3.6792   2.6381   17.950   8.5948   18.312   6.1234 -0.3620358 10.55305 
1 1 1    4   32   24 o   46.337   3.1349   0.0000   0.0000  ?   ?    22.155   2.9052  ?   ?    46.337   3.1349      ?      ? 
1 1 1    4   32   25 o   15.552   6.3864   0.0000   0.0000  ?   ?    1.7110   3.1842  ?   ?    15.552   6.3864      ?      ? 
1 1 1    4   32   26 o   22.905   6.1565   6.5124   3.1859   4.4884   10.321   6.7256   3.3494   22.539   10.276   23.270   6.7833 -0.7307091 12.31293 
1 1 1    4   33    0 o   17.088   6.7317   4.1358   2.9189  -8.4793   11.555   4.9957   3.0168   15.572   10.845   18.605   7.9777 0.000000 0.000000 
1 1 1    4   33    1 o   80.275   2.3980   65.182   3.7554   63.387   5.9682   66.358   4.8318   79.295   3.7633   81.256   2.9732 -1.960213 4.796073 
1 1 1    4   33    2 o   95.650   2.6252   92.484   4.4568   91.657   8.5531   92.792   5.2218   95.179   4.4932   96.122   2.7162 -0.9431992 5.250397 
1 1 1    4   33    3 f   42.798   5.0078   21.377   2.9251   16.138   7.1952   22.414   3.2016   38.417   9.4234   47.180   3.3930 -8.762814 10.01560 
1 1 1    4   33    4 o   43.756   4.4009   17.383   2.9890   23.407   7.4039   16.210   3.2671   47.463   7.7996   40.048   4.0790 7.414597 8.801837 
1 1 1    4   33    5 o   36.661   6.0243   14.649   4.1202   14.277   7.2855   14.824   4.9959   35.987   9.8422   37.335   6.9499 -1.348232 12.04865 
1 1 1    4   33    6 o   70.329   3.4610   54.833   3.9899   42.226   7.9909   59.019   4.6050   64.084   6.2347   76.573   3.0069 -12.48925 6.921922 
1 1 1    4   33    7 o   65.984   3.6251   49.603   3.6020   36.392   7.9485   53.017   4.0408   59.361   6.6950   72.608   2.7826 -13.24672 7.250276 
1 1 1    4   33    8 o   94.158   2.7235   91.564   4.1627   86.248   8.9665   93.024   4.6999   92.077   4.8690   96.240   2.4417 -4.163063 5.446989 
1 1 1    4   33    9 o   75.783   4.2763   68.168   3.9013   47.819   11.043   71.070   4.1702   67.459   8.1853   84.107   2.4791 -16.64804 8.552539 
1 1 1    4   33   10 o   70.055   3.2255   51.881   3.3999   46.942   7.9801   52.977   3.7580   67.529   5.9087   72.581   2.5888 -5.051781 6.450914 
1 1 1    4   33   11 o   66.210   3.5668   48.151   4.0094   38.470   7.7110   51.738   4.6938   60.859   6.3351   71.560   3.2797 -10.70061 7.133701 
1 1 1    4   33   12 o   82.852   2.8722   76.375   3.7770   58.888   7.9069   81.545   4.2992   75.670   5.2246   90.035   2.3875 -14.36546 5.744310 
1 1 1    4   33   13 o   45.299   5.0740   27.123   2.8621   15.503   7.2640   29.258   3.1140   36.763   9.7271   53.835   2.8922 -17.07254 10.14798 
1 1 1    4   33   14 o   52.549   4.0621   30.827   3.3282   25.453   7.2197   32.278   3.7504   48.698   7.4127   56.399   3.3249 -7.701042 8.124239 
1 1 1    4   33   15 o   82.229   2.8457   71.215   3.9856   65.502   7.9510   73.132   4.6060   79.419   5.0058   85.039   2.7082 -5.620453 5.691386 
1 1 1    4   33   16 o   52.896   3.7740   31.058   2.6906   26.770   7.0479   31.789   2.9111   49.721   7.0875   56.071   2.5959 -6.350475 7.547921 
1 1 1    4   33   17 f   39.723   5.0882   18.397   2.6360   16.316   7.1395   18.725   2.8364   36.617   9.6227   42.829   3.3112 -6.212543 10.17647 
1 1 1    4   33   18 o   28.317   5.3981   9.1486   2.5058   7.9785   6.8853   9.3272   2.6903   26.696   9.8169   29.938   4.4931 -3.241772 10.79623 
1 1 1    4   33   19 o   49.052   4.8323   34.079   2.8055   17.512   6.9768   37.275   3.0642   37.507   9.3280   60.596   2.5284 -23.08869 9.664598 
1 1 1    4   33   20 o   22.160   5.5255   4.9714   2.3831   5.2957   6.6572   4.9238   2.5522   23.364   9.3682   20.955   5.8621 2.408176 11.05108 
1 1 1    4   33   21 o   59.494   4.5264   38.817   3.3607   40.037   9.8669   38.657   3.5744   57.548   8.5728   61.440   2.9089 -3.892567 9.052868 
1 1 1    4   33   22 o   39.066   5.9789   20.242   2.7485   17.227   9.3297   20.529   2.8762   33.563   11.514   44.569   3.2267 -11.00535 11.95771 
1 1 1    4   33   23 f   22.112   5.6276   0.0000   0.0000  ?   ?    5.6089   2.4957  ?   ?    22.112   5.6276      ?      ? 
1 1 1    4   33   24 o   25.681   5.7274   8.7282   2.6827   4.6131   9.6623   9.0719   2.7925   22.952   10.257   28.411   5.0997 -5.458376 11.45477 
1 1 1    4   33   25 o   27.119   6.3820   10.646   3.6035   9.9117   10.283   10.749   3.8475   24.822   10.871   29.417   6.6889 -4.595768 12.76403 
1 1 1    4   34    0 o   74.447   4.5337   57.679   3.7884   57.136   12.393   57.735   3.9789   73.143   8.6767   75.751   2.6332 0.000000 0.000000 
1 1 1    4   34    1 o  126.338   2.6660  161.575   6.5682  159.908   10.495  162.648   8.4212  125.653   4.1762  127.022   3.3148 -1.369492 5.331902 
1 1 1    4   34    2 o   34.585   5.2878   14.273   2.8943   9.7263   6.6820   15.323   3.2112   30.270   9.7370   38.901   4.1275 -8.630629 10.57567 
1 1 1    4   34    3 o   77.630   2.7599   58.520   3.4997   65.247   7.7933   56.821   3.9168   80.070   4.8666   75.189   2.6046 4.880234 5.519768 
1 1 1    4   34    4 o   40.765   5.1652   21.403   2.9829   12.126   6.8936   23.540   3.3087   33.229   9.7460   48.302   3.4251 -15.07276 10.33030 
1 1 1    4   34    5 o   84.736   2.7432   69.381   3.9325   78.960   8.3761   66.673   4.4539   88.063   4.7557   81.409   2.7355 6.653679 5.486357 
1 1 1    4   34    6 f   44.698   4.5318   20.585   2.8749   21.530   7.1641   20.404   3.1387   44.462   8.3637   44.935   3.4925 -0.4726944 9.063602 
1 1 1    4   34    7 f   57.202   3.5355   33.402   2.9772   33.611   7.3702   33.361   3.2545   56.862   6.4808   57.543   2.8279 -0.6808128 7.070923 
1 1 1    4   34    8 o   31.036   5.4019   10.173   2.6791   10.235   6.7227   10.161   2.9211   30.533   9.7611   31.539   4.6309 -1.006069 10.80389 
1 1 1    4   34    9 o   38.229   5.4366   17.766   2.8153   12.859   7.5558   18.557   3.0338   33.665   10.279   42.794   3.5446 -9.129395 10.87327 
1 1 1    4   34   10 o   95.060   2.7094  100.020   4.2353   77.143   8.4508  107.694   4.8943   86.671   4.8752  103.448   2.3656 -16.77652 5.418809 
1 1 1    4   34   11 o   57.009   3.8632   35.969   3.6615   29.467   7.2851   38.167   4.2354   52.703   6.9115   61.315   3.4538 -8.611980 7.726378 
1 1 1    4   34   12 o   51.485   3.9951   30.409   2.8992   23.823   7.0105   31.767   3.1842   46.937   7.4679   56.033   2.8414 -9.096169 7.990188 
1 1 1    4   34   13 o   39.946   4.8039   16.805   2.7440   18.229   6.8477   16.533   2.9950   39.671   8.8571   40.221   3.7232 -0.5506630 9.607805 
1 1 1    4   34   14 o   68.539   3.2639   53.033   3.6167   40.854   7.3413   56.936   4.1560   62.108   5.9101   74.970   2.7718 -12.86259 6.527806 
1 1 1    4   34   15 o   30.656   5.4148   11.393   2.8703   8.4968   6.7845   12.024   3.1678   27.338   9.7747   33.975   4.6620 -6.636555 10.82953 
1 1 1    4   34   16 f   58.689   5.5225   46.785   3.6979   28.239   9.8669   49.816   3.9886   47.368   10.671   70.011   2.8485 -22.64353 11.04496 
1 1 1    4   34   17 o   40.055   4.7817   14.929   2.9973   23.808   7.2043   13.070   3.2961   44.848   8.3436   35.262   4.6737 9.585762 9.563395 
1 1 1    4   34   18 o   46.084   5.5962   21.367   2.6168   29.179   9.9372   20.785   2.7125   47.080   10.781   45.088   3.0080 1.992081 11.19233 
1 1 1    4   34   19 o   27.004   6.6039   5.2808   2.6331   17.061   9.5472   4.3110   2.7393   34.343   11.649   19.665   6.2252 14.67785 13.20782 
1 1 1    4   34   20 o   18.567   5.5038   2.7631   2.2325  -1.8263   9.1827   3.0514   2.3015   20.236   9.4051   16.898   5.7194 3.338154 11.00763 
1 1 1    4   34   21 o   50.781   5.7101   28.991   2.8701   33.738   10.545   28.611   2.9827   48.751   11.066   52.811   2.8239 -4.059509 11.42024 
1 1 1    4   34   22 o   47.349   6.1204   32.109   3.0057   24.140   10.084   32.886   3.1488   38.183   11.920   56.516   2.7858 -18.33327 12.24080 
1 1 1    4   34   23 o   35.787   6.4002   19.770   4.2978   13.473   10.494   21.039   4.7110   28.211   11.591   43.362   5.4322 -15.15146 12.80035 
1 1 1    4   35    0 o   43.586   7.6328   22.945   2.8668   22.829   11.043   22.954   2.9686   39.691   14.936   47.480   3.1545 0.000000 0.000000 
1 1 1    4   35    1 o   88.223   2.4633   78.720   3.6786   78.950   7.5958   78.650   4.2046   88.016   4.3150   88.429   2.3774 -0.4121780 4.926573 
1 1 1    4   35    2 o   98.546   2.4657   99.492   4.4141   95.508   8.0827  101.185   5.2693   96.859   4.1724  100.233   2.6285 -3.373566 4.931328 
1 1 1    4   35    3 o   38.581   4.6253   14.912   2.8377   17.428   6.3105   14.274   3.1770   39.734   8.2195   37.429   4.2441 2.305252 9.250508 
1 1 1    4   35    4 o   29.712   5.3595   9.1205   2.6386   10.347   6.2553   8.8550   2.9102   30.503   9.3609   28.922   5.2222 1.580750 10.71902 
1 1 1    4   35    5 o   62.718   3.4100   43.266   3.5727   34.813   7.0456   46.192   4.1452   57.824   6.0923   67.613   3.0654 -9.788845 6.820038 
1 1 1    4   35    6 o   23.368   5.7237   4.5576   2.5919   7.6182   6.4244   3.9626   2.8326   27.111   9.5299   19.625   6.3424 7.485014 11.44744 
1 1 1    4   35    7 o   35.449   5.2685   16.244   2.8048   9.4396   6.8519   17.614   3.0742   29.283   9.8684   41.614   3.6937 -12.33044 10.53705 
1 1 1    4   35    8 o   30.370   6.0609   8.7605   2.6953   12.617   8.3642   8.3136   2.8472   32.856   10.903   27.883   5.2969 4.972439 12.12173 
1 1 1    4   35    9 o   30.503   5.3032   11.043   2.5926   8.1631   6.7308   11.544   2.8094   27.469   9.7444   33.538   4.1884 -6.068993 10.60647 
1 1 1    4   35   10 o   41.583   4.6943   19.004   2.7170   18.312   6.7737   19.137   2.9661   39.822   8.7430   43.345   3.4215 -3.523060 9.388646 
1 1 1    4   35   11 o   35.077   4.9914   17.791   2.5643   7.1238   6.3898   19.838   2.7996   25.981   9.4665   44.173   3.1689 -18.19211 9.982806 
1 1 1    4   35   12 f   36.471   4.6688   12.766   2.5932   17.821   6.3385   11.750   2.8419   39.209   8.3334   33.732   4.2125 5.477066 9.337639 
1 1 1    4   35   13 o   32.323   5.2153   10.614   2.7521   13.920   6.3747   9.8567   3.0510   33.983   9.1676   30.663   4.9751 3.319366 10.43054 
1 1 1    4   35   14 o   39.054   4.9925   18.545   2.5087   14.944   6.7843   19.115   2.7000   34.828   9.4854   43.280   3.1192 -8.452766 9.985082 
1 1 1    4   35   15 o   24.687   5.8183   7.4525   2.9037  -0.6548   9.8989   8.2158   3.0373   22.208   10.108   27.167   5.7647 -4.959505 11.63660 
1 1 1    4   35   16 o   22.590   5.0836   6.2656   2.1298  -6.1894   9.6878   6.8982   2.1832   19.486   9.2369   25.694   4.2485 -6.207653 10.16714 
1 1 1    4   35   17 f   27.994   6.4811   8.2326   2.9168   11.741   9.8349   7.8943   3.0543   29.560   11.528   26.427   5.9257 3.132965 12.96219 
1 1 1    4   35   18 o   27.170   5.2870   10.501   2.4872   0.5159   9.3553   11.261   2.5800   21.553   9.8148   32.788   3.9345 -11.23442 10.57406 
1 1 1    4   35   19 o   36.432   6.1288   14.887   2.7046   19.606   9.5600   14.476   2.8198   35.672   11.657   37.191   3.7910 -1.519405 12.25751 
1 1 1    4   35   20 o   17.721   5.7247   0.8068   2.5782   2.4690   9.2722   0.6676   2.6840   21.941   9.9159   13.501   5.7241 8.440842 11.44949 
1 1 1    4   35   21 o   21.344   6.1043   4.7486   3.1320   3.4863   9.6239   4.8981   3.3123   22.337   10.098   20.350   6.8613 1.986666 12.20852 
1 1 1    4   35   22 o   16.681   6.6342   0.0000   0.0000  ?   ?    2.6764   3.3077  ?   ?    16.681   6.6342      ?      ? 
1 1 1    4   36    0 o   25.445   6.5206   9.5623   2.4179   4.4404   9.8157   9.8931   2.4948   19.858   12.408   31.032   4.0152 0.000000 0.000000 
1 1 1    4   36    1 o   46.624   3.4457   22.529   2.4963   22.395   5.7412   22.560   2.7721   46.044   6.2345   47.203   2.9363 -1.159630 6.891385 
1 1 1    4   36    2 o   41.191   4.1970   17.898   2.5064   18.291   6.0311   17.816   2.7557   40.505   7.7222   41.876   3.2902 -1.371624 8.393950 
1 1 1    4   36    3 o   31.868   5.0172   10.045   2.6007   13.135   6.0045   9.3308   2.8854   33.705   8.8097   30.030   4.8042 3.674484 10.03449 
1 1 1    4   36    4 o   57.010   3.3025   33.404   3.3429   33.997   6.4283   33.185   3.9137   56.927   5.6461   57.092   3.4275 -0.1654015 6.605033 
1 1 1    4   36    5 o   54.949   3.1941   32.244   2.8660   29.211   6.0276   33.129   3.2578   52.705   5.7183   57.193   2.8480 -4.488174 6.388251 
1 1 1    4   36    6 o   29.343   5.2171   8.8384   2.4642   10.460   6.1801   8.5319   2.6870   29.978   9.3257   28.707   4.6801 1.271582 10.43422 
1 1 1    4   36    7 o   23.233   4.9373   6.4956   2.4531   1.9325   5.5052   7.6261   2.7402   19.895   8.3035   26.571   5.3442 -6.676226 9.874634 
1 1 1    4   36    8 o   64.016   3.1345   47.973   3.1102   33.212   6.4571   52.432   3.5491   56.007   5.7645   72.024   2.4638 -16.01757 6.268991 
1 1 1    4   36    9 o   60.508   3.0471   39.363   2.8526   35.499   6.4251   40.311   3.1836   57.907   5.5478   63.109   2.5223 -5.202740 6.094273 
1 1 1    4   36   10 o   72.854   2.7555   58.966   3.2744   46.877   6.6434   62.845   3.7632   66.872   4.9673   78.837   2.3867 -11.96490 5.510928 
1 1 1    4   36   11 o   30.215   4.6130   11.456   2.3896   7.3263   4.9241   12.728   2.7330   25.301   8.3658   35.130   3.8899 -9.828424 9.225920 
1 1 1    4   36   12 o   49.563   5.9993   30.971   2.8702   25.898   10.404   31.389   2.9861   43.562   11.694   55.563   2.6871 -12.00084 11.99860 
1 1 1    4   36   13 o   37.384   6.2363   11.243   2.4985   25.956   10.468   10.355   2.5728   43.223   11.787   31.546   4.0779 11.67671 12.47255 
1 1 1    4   36   14 f   20.135   5.6121   3.8877   2.4490  -4.2940   9.8477   4.4271   2.5284   20.334   9.5370   19.936   5.9183 0.3973598 11.22412 
1 1 1    4   36   15 o   25.882   6.0405   0.0000   0.0000  ?   ?    7.6247   3.0728  ?   ?    25.882   6.0405      ?      ? 
1 1 1    4   36   16 o   28.128   6.4334   8.8678   2.9928   11.830   9.7774   8.5616   3.1437   28.871   11.430   27.384   5.9082 1.487675 12.86680 
1 1 1    4   36   17 o   24.463   6.4374   4.1646   2.1848   14.650   9.6559   3.5988   2.2430   30.965   11.581   17.961   5.6243 13.00326 12.87483 
1 1 1    4   36   18 o   39.430   6.2462   17.149   3.1709   24.594   9.9628   16.310   3.3448   39.697   11.740   39.163   4.2703 0.5343285 12.49232 
1 1 1    4   36   19 o   17.210   5.4829   1.4701   2.7144  -4.2396   9.6814   1.9572   2.8278   19.020   9.0916   15.399   6.1311 3.620507 10.96576 
1 1 1    4   36   20 o   25.802   5.9180   9.3159   3.1113   5.3862   9.8029   9.7562   3.2810   22.816   10.260   28.787   5.9018 -5.971363 11.83598 
1 1 1    4   37    0 o   18.389   7.0693   4.1416   2.1713   4.8426   9.8541   4.1058   2.2260   19.814   12.400   16.964   6.7917 0.000000 0.000000 
1 1 1    4   37    1 o   18.803   5.0314   3.1240   2.1687   2.1951   5.3449   3.3070   2.3728   19.803   8.2180   17.803   5.8072 1.999357 10.06279 
1 1 1    4   37    2 o   29.222   4.7260   10.991   2.2993   6.1933   5.3752   12.066   2.5438   24.150   8.6939   34.294   3.7089 -10.14380 9.451962 
1 1 1    4   37    3 o   26.385   5.1474   6.8489   2.2866   9.8449   5.5113   6.2259   2.5131   28.907   8.7696   23.862   5.3923 5.045135 10.29480 
1 1 1    4   37    4 o   54.886   2.9685   29.800   2.8844   34.154   5.7315   28.323   3.3379   57.062   5.0222   52.709   3.1663 4.352718 5.936975 
1 1 1    4   37    5 o   44.148   3.7238   20.619   2.5807   20.378   5.8210   20.678   2.8791   43.269   6.7264   45.026   3.1971 -1.756535 7.447603 
1 1 1    4   37    6 o   37.830   4.6022   16.174   2.6034   14.943   5.9470   16.466   2.8956   35.598   8.4653   40.062   3.6139 -4.464016 9.204424 
1 1 1    4   37    7 o   40.607   4.8997   23.302   2.6438   11.606   6.2802   25.821   2.9147   30.838   9.3626   50.376   2.8929 -19.53835 9.799354 
1 1 1    4   37    8 o   29.074   5.9499   10.520   2.5990   4.7064   10.589   10.893   2.6810   25.765   11.157   32.383   4.1395 -6.618731 11.89978 
1 1 1    4   37    9 o   20.173   5.6216   3.9467   2.5122  -8.5048   10.832   4.6545   2.5826   19.898   9.5366   20.449   5.9549 -0.5503769 11.24314 
1 1 1    4   37   10 o   18.855   5.7823   2.2329   2.0480  -1.5309   10.468   2.3827   2.0883   22.191   10.208   15.519   5.4355 6.671505 11.56462 
1 1 1    4   37   11 o   18.184   5.5453   2.1879   2.3851  -5.6739   9.9564   2.6666   2.4567   19.906   9.4020   16.462   5.8823 3.444036 11.09052 
1 1 1    4   37   12 o   21.434   6.4005   2.7851   2.7925   7.2067   10.123   2.4209   2.9052   26.336   11.139   16.532   6.3083 9.803308 12.80095 
1 1 1    4   37   13 o   26.125   6.5184   6.0170   2.4349   13.051   10.251   5.5963   2.5066   30.032   11.758   22.218   5.6312 7.814075 13.03674 
1 1 1    4   37   14 o   40.680   6.2543   22.916   3.1884   18.205   10.199   23.427   3.3566   33.899   11.998   47.461   3.5361 -13.56227 12.50860 
1 1 1    4   37   15 o   30.344   5.2680   15.027   3.1062  -2.0213   10.059   16.824   3.2658   20.738   9.7109   39.949   4.0875 -19.21104 10.53607 
1 1 1    4   37   16 o   45.797   6.5939   29.610   4.6247   24.389   10.628   30.830   5.1366   38.247   12.278   53.346   4.8144 -15.09903 13.18774 
1 1 1    4   37   17 o   19.154   6.0849   1.4376   3.0423   5.7404   9.7518   0.9737   3.2021   23.612   10.447   14.695   6.2424 8.916931 12.16977 
1 1 1    4   37   18 o   36.726   6.4950   16.998   3.5234   22.157   10.206   16.300   3.7542   34.985   12.039   38.468   4.8796 -3.483391 12.98999 
1 1 1    4   38    0 o   15.582   6.7070   2.5450   1.9508   3.9090   9.3170   2.4825   1.9950   18.510   11.786   12.655   6.4043 0.000000 0.000000 
1 1 1    4   38    1 o   17.566   4.6326   3.0159   2.0063  -0.3910   4.9798   3.6760   2.1921   16.779   7.4390   18.354   5.5233 -1.574995 9.265294 
1 1 1    4   38    2 o   45.966   3.3213   22.226   2.4471   22.216   5.3911   22.229   2.7463   45.262   5.9555   46.669   2.9423 -1.407589 6.642667 
1 1 1    4   38    3 o   38.381   3.3738   16.126   2.3849   13.797   4.0915   17.325   2.9350   35.765   5.7199   40.998   3.5795 -5.232643 6.747616 
1 1 1    4   38    4 o   20.886   5.6910   4.0812   2.0737  -1.4765   10.167   4.3224   2.1182   21.993   10.093   19.779   5.2616 2.214006 11.38206 
1 1 1    4   38    5 o   35.096   6.2688   15.761   2.8040   12.738   10.596   15.989   2.9077   30.860   11.980   39.332   3.6963 -8.472160 12.53756 
1 1 1    4   38    6 o   39.094   5.6299   24.842   2.8809   8.2874   8.9716   26.746   3.0420   27.032   10.860   51.155   2.9733 -24.12377 11.25989 
1 1 1    4   38    7 o   31.705   5.3116   16.355   2.5864  -1.0346   10.199   17.550   2.6738   22.066   10.119   41.344   3.2336 -19.27761 10.62322 
1 1 1    4   38    8 o   33.975   6.4509   13.203   2.5602   15.443   11.139   13.078   2.6307   32.430   12.359   35.520   3.7031 -3.090069 12.90171 
1 1 1    4   38    9 o   37.947   6.3535   18.452   2.6670   17.061   10.781   18.543   2.7525   33.460   12.286   42.433   3.2434 -8.972412 12.70709 
1 1 1    4   38   10 o   27.667   6.7433   7.4620   3.0974   14.919   9.9372   6.6596   3.2599   31.497   11.755   23.838   6.6110 7.658762 13.48659 
1 1 1    4   38   11 o   19.581   5.2030   4.2420   2.8065 -12.1306   9.5472   5.7906   2.9362   16.866   8.2793   22.297   6.3039 -5.430891 10.40609 
1 1 1    4   38   12 o   18.500   5.9183   1.1963   2.9757   0.7648   9.9948   1.2383   3.1171   21.942   10.043   15.057   6.2640 6.884885 11.83663 
1 1 1    4   38   13 o   21.883   6.4763   3.3345   2.9099   9.6239   10.135   2.7695   3.0378   26.778   11.227   16.988   6.4598 9.790174 12.95264 
1 1 1    4   38   14 o   27.510   5.8809   0.0000   0.0000  ?   ?    8.8132   3.1412  ?   ?    27.510   5.8809      ?      ? 
1 1 1    4   38   15 o   31.654   6.5465   11.486   3.1006   18.295   10.072   10.773   3.2589   32.561   11.883   30.748   5.4980 1.813250 13.09304 
1 1 1    4   38   16 o   29.022   6.8290   12.309   4.2150   13.531   9.9884   12.044   4.6492   27.609   11.320   30.435   7.6424 -2.826342 13.65807 
1 1 1    4   39    0 o   16.379   10.782   1.6185   8.6327   1.6185   8.6327  ?   ?    16.379   10.782  ?   ?  0.000000 0.000000 
1 1 1    4   39    1 o   22.425   6.9733   2.3514   6.1958  -1.7035   9.5216   5.3293   8.1595   20.896   9.6598   23.955   10.060 -3.059311 13.94658 
1 1 1    4   39    2 o   37.244   6.3698   12.631   2.9113   25.246   10.366   11.550   3.0333   41.479   11.882   33.008   4.5948 8.470558 12.73969 
1 1 1    4   39    3 o   29.059   7.3534   11.539   6.0224   3.6392   10.072   15.935   7.5137   23.882   10.585   34.237   10.210 -10.35472 14.70679 
1 1 1    4   39    4 o   25.443   6.8020   5.9671   3.4759   12.872   9.7134   4.9531   3.7224   29.933   11.502   20.953   7.2646 8.980804 13.60399 
1 1 1    4   39    5 o   26.900   6.9944   5.4132   3.8294   19.037   9.8925   3.0119   4.1532   35.204   11.858   18.595   7.4218 16.60846 13.98874 
1 1 1    4   39    6 o   31.584   3.9735   0.0000   0.0000  ?   ?    10.473   2.5099  ?   ?    31.584   3.9735      ?      ? 
1 1 1    4   39    7 o   33.402   5.9557   15.859   2.8386   9.8541   10.142   16.369   2.9567   27.225   11.311   39.578   3.7353 -12.35290 11.91148 
1 1 1    4   39    8 o   37.849   6.3294   18.088   2.9296   18.730   10.404   18.033   3.0531   34.130   12.114   41.567   3.6725 -7.436722 12.65874 
1 1 1    4   39    9 o   31.319   5.9705   13.482   2.9353   8.7287   10.187   13.912   3.0653   26.386   11.168   36.253   4.2276 -9.866692 11.94100 
1 1 1    4   39   10 o   27.527   6.5648   10.546   4.0919   7.2003   9.8989   11.236   4.4939   24.923   10.789   30.132   7.4819 -5.208397 13.12970 
1 1 1    4   39   11 o   21.205   5.8526   5.3290   3.4993  -5.0837   10.225   6.7103   3.7242   19.146   9.1976   23.265   7.2398 -4.119032 11.70511 
1 1 1    4   39   12 o   31.543   6.3836   11.964   2.9134   15.865   10.526   11.640   3.0319   30.290   11.901   32.796   4.6223 -2.506247 12.76717 
1 1 1    4   39   13 o   35.233   6.4563   14.991   3.0327   21.320   10.513   14.416   3.1674   33.923   12.164   36.544   4.3337 -2.620728 12.91264 
1 1 1    4   40    0 o   41.607   12.853   25.163   9.3361   25.163   9.3361  ?   ?    41.607   12.853  ?   ?  0.000000 0.000000 
1 1 1    4   40    1 o   25.204   7.4423   6.1931   6.2438   12.981   9.9628   1.8026   8.0125   29.413   11.572   20.994   9.3622 8.419146 14.88469 
1 1 1    4   40    2 o   18.629   9.0006  -7.9037   10.161  -7.9037   10.161  ?   ?    18.629   9.0006  ?   ?       ?      ? 
1 1 1    4   40    3 o   33.151   11.870   17.624   10.008   17.624   10.008  ?   ?    33.151   11.870  ?   ?       ?      ? 
1 1 1    4   40    4 o   31.012   11.548   15.206   9.5791   15.206   9.5791  ?   ?    31.012   11.548  ?   ?       ?      ? 
1 1 1    4   40    5 o   31.387   11.619   16.108   9.6687   16.108   9.6687  ?   ?    31.387   11.619  ?   ?       ?      ? 
1 1 1    4   40    6 o   54.539   8.5708   38.112   9.3489   38.112   9.3489  ?   ?    54.539   8.5708  ?   ?       ?      ? 
1 1 1    4   40    7 o   28.050   11.497   12.725   10.302   12.725   10.302  ?   ?    28.050   11.497  ?   ?       ?      ? 
1 1 1    4   40    8 o   26.638   11.119   10.583   9.8733   10.583   9.8733  ?   ?    26.638   11.119  ?   ?       ?      ? 
1 1 1    4   40    9 o   20.057   6.4256   1.1154   3.9846   8.1531   10.302  -0.1226   4.3208   24.822   10.876   15.292   6.8457 9.529849 12.85115 
1 1 1    4   40   10 o   33.995   7.2341   17.197   4.8536   20.757   10.366   16.198   5.4930   32.928   12.051   35.062   8.0060 -2.133636 14.46822 
1 1 1    4   41    4 o   20.052   9.2980   0.9605   8.9077   0.9605   8.9077  ?   ?    20.052   9.2980  ?   ?       ?      ? 
1 1 1    5    0    0 -   48.421   2.0095   23.688   1.9313   23.660   2.6934   23.718   2.7708   48.399   2.8021   48.444   2.8809 0.000000 0.000000 
1 1 1    5    0    1 f  662.577   10.061  4406.78  133.180  4395.94  187.876  4417.73  188.817  661.760   14.210  663.394   14.246 0.000000 0.000000 
1 1 1    5    0    2 o  1111.45   20.830 12526.24  436.735 12431.13  750.728 12574.89  536.945  1106.04   34.009  1116.87   24.063 0.000000 0.000000 
1 1 1    5    0    3 o  704.541   13.150  4984.37  173.896  4967.34  212.270  5019.13  303.233  703.417   15.104  705.666   21.530 0.000000 0.000000 
1 1 1    5    0    4 o  604.249   9.1733  3663.01  110.744  3653.55  156.226  3672.57  157.009  603.466   12.957  605.032   12.989 0.000000 0.000000 
1 1 1    5    0    5 o  259.221   3.9663  673.080   20.539  678.762   29.302  667.591   28.798  260.296   5.6345  258.147   5.5837 0.000000 0.000000 
1 1 1    5    0    6 o  159.015   2.4941  253.181   7.9206  256.924   11.385  249.669   11.026  160.153   3.5583  157.877   3.4959 0.000000 0.000000 
1 1 1    5    0    7 o  238.148   3.6536  568.325   17.384  566.823   24.522  569.843   24.647  237.832   5.1607  238.464   5.1732 0.000000 0.000000 
1 1 1    5    0    8 o  188.344   2.9248  355.417   11.005  356.977   15.659  353.894   15.470  188.752   4.1524  187.937   4.1200 0.000000 0.000000 
1 1 1    5    0    9 o  551.919   8.4076  3064.03   92.708  3076.78  131.663  3051.49  130.563  553.052   11.916  550.785   11.865 0.000000 0.000000 
1 1 1    5    0   10 o   37.109   1.8053   13.920   1.3212   14.468   1.9778   13.478   1.7755   37.756   2.6454   36.462   2.4574 0.000000 0.000000 
1 1 1    5    0   11 o  222.670   3.4449  496.704   15.321  503.768   21.966  490.012   21.381  224.210   4.9036  221.130   4.8397 0.000000 0.000000 
1 1 1    5    0   12 o  114.321   2.4534  131.890   5.2182  128.852   9.1763  133.342   6.3437  113.275   4.0618  115.366   2.7529 0.000000 0.000000 
1 1 1    5    0   13 o  275.667   5.1853  763.325   26.987  765.518   33.183  759.041   46.380  276.394   6.0093  274.940   8.4522 0.000000 0.000000 
1 1 1    5    0   14 o  627.461   9.5462  3954.99  119.671  3940.53  168.658  3969.65  169.830  626.309   13.478  628.613   13.522 0.000000 0.000000 
1 1 1    5    0   15 o  174.420   2.7795  304.706   9.6819  306.920   13.888  302.612   13.505  175.033   3.9719  173.806   3.8893 0.000000 0.000000 
1 1 1    5    0   16 o   88.082   1.9010   77.820   3.3332   77.702   4.8926   77.922   4.5534   88.010   2.7857   88.154   2.5875 0.000000 0.000000 
1 1 1    5    0   17 o  352.408   5.4009  1244.90   38.025  1252.55   54.135  1237.45   53.421  353.475   7.6656  351.341   7.6104 0.000000 0.000000 
1 1 1    5    0   18 o  149.728   2.5394  224.439   7.5880  229.050   11.007  220.262   10.475  151.191   3.6448  148.266   3.5370 0.000000 0.000000 
1 1 1    5    0   19 o  261.354   5.0071  688.183   24.692  677.190   42.364  693.839   30.387  259.609   8.1771  263.099   5.7810 0.000000 0.000000 
1 1 1    5    0   20 o   21.829   7.2685   7.0324   3.5545   7.3858   4.7442   6.5801   5.3670   22.601   10.019   21.057   10.533 0.000000 0.000000 
1 1 1    5    0   21 o  214.546   3.4110  461.392   14.619  463.837   20.817  459.014   20.534  215.106   4.8443  213.987   4.8034 0.000000 0.000000 
1 1 1    5    0   22 o  273.358   5.1859  757.943   27.100  775.998   33.987  726.428   44.903  278.087   6.1174  268.630   8.3757 0.000000 0.000000 
1 1 1    5    0   23 o   86.557   2.4555   75.555   3.5594   75.738   4.0591   74.945   7.4050   86.918   2.3388   86.196   4.3184 0.000000 0.000000 
1 1 1    5    0   24 o  223.949   4.1313  499.487   15.804  495.479   18.112  512.273   32.350  222.343   4.0761  225.556   7.1873 0.000000 0.000000 
1 1 1    5    0   25 f   65.194   2.9358   45.795   3.1362   48.249   3.6098   38.240   6.3339   69.293   2.6128   61.096   5.2581 0.000000 0.000000 
1 1 1    5    0   26 o  110.119   2.8023  121.806   5.7881  121.580   7.0728  122.265   10.072  110.066   3.2191  110.173   4.5880 0.000000 0.000000 
1 1 1    5    0   27 o   30.098   6.1467   10.837   3.0143   10.439   3.6135   11.747   5.4655   30.169   6.8842   30.027   10.185 0.000000 0.000000 
1 1 1    5    0   28 o   71.023   2.6387   51.280   3.3082   51.678   3.8847   50.230   6.3108   71.699   2.7176   70.347   4.5239 0.000000 0.000000 
1 1 1    5    0   29 o  135.603   3.0664  184.263   7.6977  183.147   9.2806  186.723   13.780  135.089   3.4399  136.118   5.0773 0.000000 0.000000 
1 1 1    5    0   30 o   28.099   6.7607   9.6568   2.9871   9.1954   3.3737   11.331   6.4266   27.981   6.9752   28.217   11.583 0.000000 0.000000 
1 1 1    5    0   31 o  155.598   3.1484  242.846   9.7886  242.846   9.7886  ?   ?   155.598   3.1484  ?   ?  0.000000 0.000000 
1 1 1    5    0   32 o   72.676   3.5570   53.348   5.1438   53.348   5.1438  ?   ?    72.676   3.5570  ?   ?  0.000000 0.000000 
1 1 1    5    0   33 o   23.619   9.6069   7.9248   4.4327   7.9248   4.4327  ?   ?    23.619   9.6069  ?   ?  0.000000 0.000000 
1 1 1    5    0   34 o   42.705   4.1035   18.846   3.4451   18.846   3.4451  ?   ?    42.705   4.1035  ?   ?  0.000000 0.000000 
1 1 1    5    0   35 o  135.527   2.8615  184.682   7.7487  184.682   7.7487  ?   ?   135.527   2.8615  ?   ?  0.000000 0.000000 
1 1 1    5    0   36 o   12.702   7.0461   2.3576   2.5949   2.3576   2.5949  ?   ?    12.702   7.0461  ?   ?  0.000000 0.000000 
1 1 1    5    0   37 o   24.465   7.2426   7.5751   3.0778   7.5751   3.0778  ?   ?    24.465   7.2426  ?   ?  0.000000 0.000000 
1 1 1    5    0   38 o   21.850   8.9574   7.1125   3.8446   7.1125   3.8446  ?   ?    21.850   8.9574  ?   ?  0.000000 0.000000 
1 1 1    5    0   39 o   11.778   8.0332  -1.6709   5.5627  -1.6709   5.5627  ?   ?    11.778   8.0332  ?   ?  0.000000 0.000000 
1 1 1    5    1    0 o   34.556   1.5885   11.705   1.0699   14.472   1.7111   9.9280   1.3710   37.837   2.2783   31.275   2.2142 0.000000 0.000000 
1 1 1    5    1    1 o  616.149   7.6245  3806.87   93.956  3810.61  133.001  3803.14  132.747  616.451   10.788  615.847   10.778 0.6034546 15.24898 
1 1 1    5    1    2 o  616.658   8.5466  3807.32  102.950  3778.10  131.874  3852.92  164.734  613.851   10.742  619.464   13.296 -5.613586 17.09320 
1 1 1    5    1    3 o  404.930   4.6897  1641.76   37.605  1644.71   49.827  1637.85   57.318  405.380   6.1457  404.479   7.0855 0.9015503 9.379401 
1 1 1    5    1    4 o  206.657   2.4312  425.431   9.8913  436.936   15.509  417.542   12.842  208.998   3.7103  204.316   3.1427 4.682083 4.862412 
1 1 1    5    1    5 o  375.173   4.0272  1408.69   30.217  1403.84   42.590  1413.60   42.878  374.524   5.6859  375.822   5.7046 -1.298218 8.054334 
1 1 1    5    1    6 o  289.688   3.1240  839.613   18.097  848.267   25.853  831.298   25.341  291.150   4.4397  288.225   4.3960 2.924896 6.247914 
1 1 1    5    1    7 o  157.610   1.8828  249.188   5.9033  241.216   8.7331  255.895   8.0107  155.279   2.8121  159.941   2.5043 -4.661987 3.765520 
1 1 1    5    1    8 f  393.368   4.5614  1554.14   35.625  1575.56   47.772  1527.30   53.470  396.491   6.0243  390.245   6.8508 6.246063 9.122843 
1 1 1    5    1    9 o  104.033   1.2610  107.914   2.6186  113.628   3.8519  103.005   3.5706  106.585   1.8070  101.481   1.7592 5.104004 2.521910 
1 1 1    5    1   10 o  346.961   3.7351  1206.09   25.917  1197.52   36.395  1214.90   36.916  345.713   5.2637  348.209   5.3008 -2.495392 7.470274 
1 1 1    5    1   11 o  170.065   1.8913  289.107   6.4288  295.496   9.2936  283.245   8.9025  171.865   2.7037  168.266   2.6454 3.599167 3.782608 
1 1 1    5    1   12 o  386.130   5.3735  1492.11   40.567  1483.19   52.072  1505.88   64.707  384.760   6.7668  387.501   8.3493 -2.741638 10.74709 
1 1 1    5    1   13 o  425.779   4.9406  1821.31   41.869  1756.48   61.688  1876.68   57.012  418.691   7.3667  432.866   6.5854 -14.17508 9.881124 
1 1 1    5    1   14 o  183.709   2.3810  337.524   8.7459  341.567   12.546  333.703   12.198  184.778   3.3950  182.640   3.3394 2.138290 4.762096 
1 1 1    5    1   15 o  430.640   5.3479  1857.94   46.059  1867.17   65.430  1848.87   64.848  431.698   7.5782  429.581   7.5478 2.117096 10.69575 
1 1 1    5    1   16 o   76.924   1.4105   59.175   2.1587   59.111   2.9071   59.254   3.2230   76.878   1.8907   76.970   2.0936 -0.9180450E-01 2.821027 
1 1 1    5    1   17 o  166.871   2.0796  275.553   6.7970  264.521   8.6901  292.938   10.908  162.620   2.6719  171.122   3.1873 -8.502640 4.159123 
1 1 1    5    1   18 o  193.386   2.1858  373.671   8.4466  363.737   11.648  384.687   12.266  190.680   3.0544  196.093   3.1276 -5.412445 4.371675 
1 1 1    5    1   19 o  133.425   1.8151  178.105   4.7972  178.223   6.3603  177.950   7.3063  133.480   2.3825  133.371   2.7391 0.1089020 3.630282 
1 1 1    5    1   20 o  221.686   2.6728  491.929   11.733  491.968   15.536  491.878   17.898  221.711   3.5037  221.661   4.0373 0.5072021E-01 5.345665 
1 1 1    5    1   21 o  192.837   2.1969  371.895   8.4689  364.519   11.758  379.848   12.209  190.852   3.0803  194.821   3.1333 -3.968964 4.393842 
1 1 1    5    1   22 o  115.935   1.8167  133.774   4.1968  142.755   6.2735  126.500   5.6462  119.436   2.6263  112.434   2.5109 7.001671 3.633479 
1 1 1    5    1   23 o  178.405   2.5143  318.506   8.4472  319.703   14.680  317.913   10.329  178.606   4.1095  178.204   2.8980 0.4022522 5.028541 
1 1 1    5    1   24 o  174.894   2.5023  301.445   8.0932  319.563   14.746  293.635   9.6816  178.533   4.1298  171.254   2.8267 7.278748 5.004549 
1 1 1    5    1   25 o  196.269   2.2494  385.129   8.8172  371.893   12.085  400.193   12.893  192.676   3.1362  199.862   3.2254 -7.186554 4.498714 
1 1 1    5    1   26 o  134.834   2.0101  182.068   5.4198  183.806   7.7415  180.398   7.5901  135.464   2.8574  134.205   2.8278 1.259659 4.020111 
1 1 1    5    1   27 o   29.111   3.5458   8.6271   2.0072   8.3921   2.6790   8.9278   3.0305   28.897   4.6355   29.324   5.3669 -0.4275379 7.091649 
1 1 1    5    1   28 o  150.630   2.0102  226.914   5.9825  230.345   9.2374  224.434   7.8516  151.585   3.0470  149.675   2.6229 1.909912 4.020387 
1 1 1    5    1   29 o  157.667   2.2432  249.264   7.0727  247.309   9.9143  251.289   10.093  157.040   3.1566  158.294   3.1880 -1.254166 4.486367 
1 1 1    5    1   30 f  124.329   1.8560  155.059   4.5652  154.123   6.9772  155.759   6.0367  123.979   2.8139  124.679   2.4209 -0.6998444 3.711942 
1 1 1    5    1   31 o   87.994   1.7029   77.657   2.8970   77.353   4.7443   77.837   3.6582   87.832   2.7008   88.155   2.0749 -0.3229828 3.405761 
1 1 1    5    1   32 o   50.445   2.3005   25.062   2.2876   22.763   2.9478   28.542   3.6270   47.607   3.0960   53.284   3.4035 -5.677166 4.600962 
1 1 1    5    1   33 o  104.116   1.9200  107.672   3.9740  119.984   6.0379   98.263   5.2785  109.302   2.7620   98.929   2.6678 10.37302 3.840040 
1 1 1    5    1   34 o   84.009   1.7880   71.281   2.9779   74.178   4.0059   67.703   4.4520   85.956   2.3302   82.061   2.7126 3.894806 3.576062 
1 1 1    5    1   35 o   72.096   1.9276   52.341   2.7783   54.531   3.9771   50.254   3.8829   73.573   2.7028   70.620   2.7492 2.953308 3.855297 
1 1 1    5    1   36 o   32.951   3.1456   10.968   2.0523   9.8335   2.6807   12.576   3.1899   30.951   4.3306   34.951   4.5634 -4.000637 6.291187 
1 1 1    5    1   37 o   57.404   2.0387   32.931   2.3193   29.732   3.0397   37.388   3.5880   54.141   2.8072   60.666   2.9572 -6.525028 4.077433 
1 1 1    5    1   38 f   24.629   4.3047   5.9437   2.7109  -0.4729   3.7681   12.828   3.9030   14.696   6.4990   34.561   5.6466 -19.86494 8.609358 
1 1 1    5    1   39 o   21.961   5.7384   5.3223   3.3875   6.6089   4.0817   2.4747   6.0723   23.706   7.6086   20.217   8.5923 3.488970 11.47681 
1 1 1    5    2    0 o  109.608   2.1916  121.892   4.6189  126.171   5.8560  114.847   7.5137  112.230   2.6121  106.986   3.5199 0.000000 0.000000 
1 1 1    5    2    1 o  550.301   6.8076  3033.70   74.904  3077.86  107.452  2991.95  104.472  554.188   9.6946  546.415   9.5598 7.773438 13.61522 
1 1 1    5    2    2 o  948.283   10.175  9033.88  192.967  9068.50  273.919  8999.78  271.884  950.079   14.416  946.488   14.363 3.590698 20.34942 
1 1 1    5    2    3 o  294.780   3.4269  869.800   20.008  872.261   26.536  866.556   30.461  295.275   4.4935  294.286   5.1754 0.9887085 6.853859 
1 1 1    5    2    4 o  357.060   3.8318  1275.58   27.360  1263.44   38.325  1288.19   39.072  355.330   5.3929  358.791   5.4449 -3.461304 7.663552 
1 1 1    5    2    5 o   92.543   1.4421   83.323   2.4366   91.334   4.5767   80.153   2.8785   95.561   2.3946   89.525   1.6077 6.036163 2.884219 
1 1 1    5    2    6 o  396.676   4.9178  1576.38   39.014  1585.28   55.468  1567.67   54.885  397.782   6.9722  395.570   6.9375 2.212006 9.835640 
1 1 1    5    2    7 o  228.460   2.4820  522.294   11.341  522.629   16.055  521.961   16.021  228.533   3.5127  228.387   3.5073 0.1457672 4.963917 
1 1 1    5    2    8 o  226.294   2.4573  512.399   11.120  516.953   15.870  508.006   15.586  227.281   3.4914  225.307   3.4589 1.973892 4.914619 
1 1 1    5    2    9 o  187.807   2.0624  352.912   7.7467  352.553   10.943  353.272   10.968  187.712   2.9149  187.903   2.9185 -0.1911316 4.124802 
1 1 1    5    2   10 o  193.596   2.1273  375.031   8.2366  374.454   11.637  375.610   11.660  193.447   3.0077  193.745   3.0091 -0.2982635 4.254534 
1 1 1    5    2   11 o  179.109   1.9796  320.913   7.0909  322.931   10.093  318.946   9.9646  179.665   2.8088  178.553   2.7904 1.111435 3.959215 
1 1 1    5    2   12 o  338.630   4.7001  1155.56   31.554  1209.65   42.536  1089.37   47.054  347.539   6.1195  329.720   7.1354 17.81967 9.400155 
1 1 1    5    2   13 o  254.006   2.9831  644.730   14.975  639.976   19.681  651.266   23.076  252.908   3.8910  255.105   4.5229 -2.196442 5.966238 
1 1 1    5    2   14 o  520.278   6.0282  2718.62   62.272  2756.76   83.529  2670.90   93.434  524.476   7.9631  516.081   9.0523 8.395691 12.05630 
1 1 1    5    2   15 o  274.114   3.4593  733.915   18.619  663.712   23.753  845.780   29.985  257.535   4.6117  290.694   5.1574 -33.15924 6.918574 
1 1 1    5    2   16 o  411.329   4.7771  1699.67   39.127  1755.71   53.437  1634.91   57.448  418.697   6.3813  403.962   7.1106 14.73422 9.554139 
1 1 1    5    2   17 o  230.776   2.5467  532.723   11.753  538.419   16.808  527.275   16.439  231.982   3.6228  229.570   3.5804 2.411896 5.093497 
1 1 1    5    2   18 o  172.347   1.9933  294.426   6.8250  320.109   10.404  275.025   9.0425  178.882   2.9081  165.811   2.7268 13.07114 3.986501 
1 1 1    5    2   19 o  288.582   3.3995  835.774   19.493  851.727   26.259  816.189   29.095  291.680   4.5013  285.485   5.0957 6.195129 6.799053 
1 1 1    5    2   20 o   75.860   1.5531   57.570   2.3541   57.493   3.4021   57.641   3.2608   75.811   2.2438   75.910   2.1478 -0.9896088E-01 3.106117 
1 1 1    5    2   21 o  325.514   3.8302  1056.91   24.518  1089.88   38.618  1034.64   31.733  329.682   5.8569  321.346   4.9376 8.336395 7.660470 
1 1 1    5    2   22 o  180.775   2.5485  327.289   8.6734  327.180   15.067  327.344   10.607  180.709   4.1688  180.841   2.9328 -0.1323395 5.097065 
1 1 1    5    2   23 o  145.122   1.8492  206.827   5.0679  222.705   8.9026  199.215   6.1641  149.145   2.9846  141.099   2.1843 8.046173 3.698482 
1 1 1    5    2   24 o  207.230   2.3451  429.876   9.7157  420.285   13.508  440.155   13.984  204.839   3.2973  209.621   3.3356 -4.782196 4.690232 
1 1 1    5    2   25 o  268.773   2.9667  724.512   15.945  732.719   22.814  716.675   22.293  270.255   4.2208  267.290   4.1703 2.965149 5.933452 
1 1 1    5    2   26 o  165.561   2.4471  273.080   7.5180  279.298   13.498  270.284   9.0521  166.846   4.0451  164.277   2.7551 2.568893 4.894211 
1 1 1    5    2   27 o  238.222   4.3143  550.104   15.516  607.361   38.233  538.814   16.977  244.688   7.8127  231.756   3.6627 12.93117 8.628665 
1 1 1    5    2   28 o   66.122   2.1640   43.469   2.6672   44.827   4.7581   42.847   3.2207   66.839   3.5593   65.404   2.4622 1.434891 4.327953 
1 1 1    5    2   29 o  118.289   1.6603  140.138   3.9279  140.417   5.5808  139.864   5.5292  118.405   2.3567  118.173   2.3395 0.2321548 3.320680 
1 1 1    5    2   30 o   53.052   2.0712   26.746   2.0790   32.798   3.7229   24.004   2.5062   57.165   3.2563   48.939   2.5605 8.225861 4.142429 
1 1 1    5    2   31 o   99.554   1.6932   98.141   3.2262  103.342   5.4810   95.384   3.9907  101.519   2.6995   97.588   2.0447 3.930893 3.386419 
1 1 1    5    2   32 f   90.887   1.7895   82.243   3.1944   85.972   5.0660   79.782   4.1157   92.562   2.7366   89.212   2.3067 3.350288 3.579041 
1 1 1    5    2   33 o   81.838   1.6815   67.078   2.7500   70.379   3.9857   64.079   3.7991   83.756   2.3793   79.920   2.3768 3.836288 3.363094 
1 1 1    5    2   34 o  103.544   1.8985  107.634   3.9288  111.936   5.6866  103.706   5.4342  105.519   2.6946  101.570   2.6751 3.949509 3.797010 
1 1 1    5    2   35 o   76.602   1.6354   59.010   2.5046   58.551   3.5822   59.449   3.5033   76.304   2.3473   76.899   2.2779 -0.5952377 3.270865 
1 1 1    5    2   36 o   29.282   3.3749   9.0550   1.8941   11.194   2.7083   7.0068   2.6501   33.062   4.0958   25.503   5.3650 7.558638 6.749732 
1 1 1    5    2   37 o   57.697   2.0123   33.589   2.3043   32.276   3.0507   35.333   3.5163   56.434   2.7029   58.961   2.9819 -2.526852 4.024632 
1 1 1    5    2   38 o   48.362   2.9836   24.191   2.8702   26.009   4.3398   22.777   3.8267   49.906   4.3479   46.819   4.0868 3.087620 5.967101 
1 1 1    5    2   39 o   32.359   5.4959   12.578   3.3480   12.596   4.0514   12.540   5.9457   33.305   6.3113   31.413   8.9993 1.891861 10.99178 
1 1 1    5    2   40 o   29.746   9.5941   0.0000   0.0000  ?   ?    11.996   6.4841  ?   ?    29.746   9.5941      ?      ? 
1 1 1    5    3    0 o  739.274   11.226  5487.99  165.809  5467.85  233.629  5508.43  235.361  737.911   15.847  740.637   15.905 0.000000 0.000000 
1 1 1    5    3    1 o  538.442   5.7663  2903.06   62.089  2929.56   88.603  2877.50   87.032  540.852   8.1911  536.032   8.1182 4.820557 11.53254 
1 1 1    5    3    2 o  562.118   6.0189  3164.70   67.664  3149.39   95.235  3180.30   96.155  560.748   8.4918  563.488   8.5322 -2.740723 12.03775 
1 1 1    5    3    3 o  584.659   6.7700  3421.08   78.207  3398.02  102.754  3452.83  120.573  582.412   8.8214  586.907   10.272 -4.494873 13.53994 
1 1 1    5    3    4 o  677.114   7.2543  4596.74   98.236  4622.14  139.680  4571.88  138.186  678.960   10.286  675.268   10.232 3.692078 14.50864 
1 1 1    5    3    5 o  331.377   3.8521  1096.50   25.185  1115.06   39.106  1083.34   32.922  333.743   5.8587  329.011   5.0031 4.731873 7.704225 
1 1 1    5    3    6 o  206.797   2.6002  427.909   10.754  429.686   15.245  426.149   15.172  207.225   3.6785  206.370   3.6760 0.8544464 5.200408 
1 1 1    5    3    7 o  173.919   1.9143  302.309   6.6537  310.110   9.6372  295.203   9.1976  176.060   2.7369  171.778   2.6772 4.282120 3.828561 
1 1 1    5    3    8 o  147.086   1.6468  216.366   4.8434  218.978   6.9289  213.870   6.7731  147.954   2.3416  146.219   2.3161 1.735382 3.293512 
1 1 1    5    3    9 o  205.295   2.4260  421.597   9.8521  420.449   12.998  423.148   15.103  204.979   3.1706  205.611   3.6728 -0.6326904 4.852048 
1 1 1    5    3   10 o  152.995   1.8514  234.387   5.6156  235.760   7.4753  232.607   8.5077  153.514   2.4347  152.475   2.7899 1.039612 3.702874 
1 1 1    5    3   11 o  266.389   2.8859  708.196   15.341  739.355   22.622  681.664   20.875  271.794   4.1616  260.984   3.9993 10.81073 5.771797 
1 1 1    5    3   12 o  317.264   3.9611  1004.40   25.069  1053.06   37.100  963.506   34.008  324.304   5.7199  310.224   5.4813 14.07932 7.922199 
1 1 1    5    3   13 o  344.953   3.7178  1190.67   25.642  1208.36   36.808  1173.99   35.742  347.439   5.2971  342.467   5.2182 4.971283 7.435660 
1 1 1    5    3   14 o  180.089   2.5312  315.271   8.2386  345.873   15.747  303.737   9.6674  185.921   4.2348  174.258   2.7739 11.66273 5.062398 
1 1 1    5    3   15 o  138.295   1.7846  191.541   4.8967  193.292   6.5420  189.311   7.3841  139.016   2.3530  137.573   2.6837 1.442963 3.569135 
1 1 1    5    3   16 o  407.127   4.3896  1654.84   35.658  1729.78   52.662  1591.40   48.455  415.600   6.3356  398.654   6.0774 16.94577 8.779227 
1 1 1    5    3   17 o  265.942   2.9093  706.265   15.449  731.949   22.636  683.868   21.138  270.456   4.1848  261.428   4.0428 9.028229 5.818647 
1 1 1    5    3   18 o  504.911   5.4329  2554.60   54.834  2507.77   76.090  2605.20   79.091  500.113   7.6073  509.709   7.7584 -9.595520 10.86571 
1 1 1    5    3   19 o  236.609   3.1953  565.305   14.459  577.500   18.089  543.727   24.063  240.215   3.7652  233.003   5.1637 7.212723 6.390692 
1 1 1    5    3   20 o  217.556   2.5167  472.659   10.554  477.746   17.473  469.737   13.243  218.450   3.9992  216.662   3.0562 1.787552 5.033313 
1 1 1    5    3   21 f  268.259   3.1854  717.325   16.804  739.609   26.466  702.273   21.750  271.696   4.8705  264.823   4.1066 6.872772 6.370702 
1 1 1    5    3   22 o  138.880   2.1183  186.447   5.3458  208.890   10.170  177.880   6.2839  144.430   3.5208  133.330   2.3565 11.09982 4.236682 
1 1 1    5    3   23 o  226.841   3.0352  506.436   12.084  535.574   24.001  496.541   13.986  231.000   5.1950  222.682   3.1404 8.317657 6.070450 
1 1 1    5    3   24 o  154.579   1.9509  232.241   5.6297  258.544   10.187  220.675   6.7550  160.667   3.1702  148.491   2.2745 12.17593 3.901757 
1 1 1    5    3   25 o  163.222   1.9404  266.595   6.3320  260.026   8.8089  273.617   9.1084  161.144   2.7332  165.300   2.7551 -4.156036 3.880859 
1 1 1    5    3   26 o  234.869   2.8533  546.346   13.066  584.736   21.276  523.103   16.555  241.331   4.4081  228.406   3.6241 12.92526 5.706601 
1 1 1    5    3   27 o   72.028   1.6414   51.991   2.3625   50.035   3.3633   53.896   3.3192   70.687   2.3790   73.368   2.2620 -2.681450 3.282749 
1 1 1    5    3   28 o   51.286   2.1454   26.439   2.1767   25.869   3.3134   26.872   2.8870   50.788   3.2620   51.783   2.7876 -0.9946899 4.290856 
1 1 1    5    3   29 o  116.100   1.7818  134.229   4.0609  139.174   6.4395  130.964   5.2324  117.847   2.7322  114.354   2.2878 3.492622 3.563537 
1 1 1    5    3   30 o   50.652   2.5613   24.715   2.4396   28.867   4.3910   22.861   2.9341   53.571   4.0984   47.734   3.0733 5.836449 5.122690 
1 1 1    5    3   31 o   64.972   2.2415   42.105   2.5629   42.950   5.0245   41.808   2.9797   65.351   3.8442   64.593   2.3065 0.7583008 4.483093 
1 1 1    5    3   32 o   68.631   2.3130   47.618   2.8845   46.654   5.3146   48.021   3.4344   68.064   3.9041   69.199   2.4815 -1.134834 4.626034 
1 1 1    5    3   33 o  123.887   1.8110  151.624   4.2466  161.622   7.4067  146.727   5.1831  126.809   2.9204  120.966   2.1424 5.843384 3.621971 
1 1 1    5    3   34 o   95.673   1.8573   91.448   3.5429   83.275   4.8078  101.160   5.2411   91.020   2.6411  100.325   2.6121 -9.305016 3.714569 
1 1 1    5    3   35 o   57.292   1.8196   33.045   2.0848   33.400   2.9748   32.702   2.9225   57.594   2.5826   56.991   2.5640 0.6024590 3.639213 
1 1 1    5    3   36 o   65.498   1.8273   43.533   2.3816   46.623   3.2917   40.138   3.4501   67.988   2.4208   63.008   2.7378 4.980064 3.654594 
1 1 1    5    3   37 o   27.070   4.1206   7.9699   2.1666   9.5559   3.2193   6.6568   2.9292   29.624   5.6368   24.516   6.0119 5.107534 8.241181 
1 1 1    5    3   38 o   19.798   4.7970   3.4283   2.3211   6.7985   3.8699   1.5346   2.9008   24.255   7.3466   15.340   6.1702 8.915243 9.593998 
1 1 1    5    3   39 o   40.497   5.3949   19.378   4.2016   18.429   5.7302   20.482   6.1791   39.489   7.5258   41.506   7.7319 -2.016502 10.78987 
1 1 1    5    3   40 o   46.395   7.3602   0.0000   0.0000  ?   ?    25.342   6.8295  ?   ?    46.395   7.3602      ?      ? 
1 1 1    5    4    0 o  188.678   2.9297  356.330   11.038  364.260   15.911  348.973   15.327  190.700   4.1763  186.655   4.1100 0.000000 0.000000 
1 1 1    5    4    1 o  316.279   3.3991  1000.76   21.500  1007.93   30.621  993.779   30.193  317.397   4.8239  315.161   4.7901 2.235229 6.798146 
1 1 1    5    4    2 o  358.708   3.8517  1287.45   27.631  1276.81   38.768  1298.44   39.391  357.203   5.4266  360.214   5.4677 -3.011749 7.703479 
1 1 1    5    4    3 o  846.824   9.8180  7203.80  164.488  7191.25  217.188  7220.67  251.893  846.258   12.832  847.389   14.863 -1.130798 19.63598 
1 1 1    5    4    4 o   72.631   1.0366   52.555   1.5027   56.017   2.2129   49.591   2.0471   74.842   1.4784   70.419   1.4535 4.423149 2.073223 
1 1 1    5    4    5 o  340.065   3.9505  1156.67   26.558  1165.88   40.855  1149.93   34.949  341.204   5.9869  338.926   5.1559 2.277771 7.901060 
1 1 1    5    4    6 o  277.370   3.8593  772.858   21.076  783.891   27.592  757.407   32.654  279.795   4.9308  274.945   5.9382 4.849213 7.718507 
1 1 1    5    4    7 o  132.162   1.5033  174.716   3.9737  174.949   5.6243  174.484   5.6149  132.250   2.1264  132.074   2.1257 0.1758423 3.006676 
1 1 1    5    4    8 o  282.173   3.0471  796.857   17.191  808.857   24.676  785.539   23.963  284.234   4.3408  280.112   4.2775 4.122162 6.094172 
1 1 1    5    4    9 o  193.209   2.2892  373.544   8.7550  373.374   11.580  373.770   13.376  193.168   2.9975  193.250   3.4608 -0.8218384E-01 4.578419 
1 1 1    5    4   10 o  190.072   2.2659  359.609   8.4678  351.543   10.952  371.600   13.352  187.446   2.9213  192.698   3.4646 -5.252533 4.531845 
1 1 1    5    4   11 o  290.159   3.8422  843.049   21.025  843.076   25.757  842.996   36.398  290.230   4.4374  290.088   6.2737 0.1417542 7.684408 
1 1 1    5    4   12 o  380.868   4.4538  1436.14   33.120  1527.47   53.653  1379.91   42.100  390.486   6.8700  371.249   5.6700 19.23657 8.907597 
1 1 1    5    4   13 o  261.424   2.8421  683.466   14.854  671.740   20.660  696.016   21.373  259.105   3.9867  263.743   4.0518 -4.637817 5.684277 
1 1 1    5    4   14 o   86.178   2.0552   71.915   2.7447   78.078   6.5289   70.592   3.0250   88.342   3.6952   84.015   1.8003 4.327553 4.110452 
1 1 1    5    4   15 o  256.295   3.0449  646.029   15.157  612.787   19.049  703.393   25.024  247.480   3.8487  265.111   4.7196 -17.63046 6.089859 
1 1 1    5    4   16 o  265.240   3.1498  691.202   16.180  754.237   26.923  655.562   20.244  274.514   4.9037  255.967   3.9545 18.54735 6.299582 
1 1 1    5    4   17 o  183.344   2.4127  336.287   8.8469  332.644   12.467  339.982   12.556  182.344   3.4185  184.344   3.4057 -2.000381 4.825431 
1 1 1    5    4   18 o  203.776   2.2878  415.390   9.3232  411.006   13.075  419.926   13.298  202.682   3.2254  204.869   3.2455 -2.186905 4.575664 
1 1 1    5    4   19 o  127.755   1.8010  164.260   4.5645  154.158   6.7757  172.654   6.1763  124.133   2.7292  131.376   2.3506 -7.243416 3.601939 
1 1 1    5    4   20 o  172.755   2.4117  295.403   7.3479  305.697   14.414  291.789   8.5410  174.732   4.1245  170.779   2.5006 3.953140 4.823344 
1 1 1    5    4   21 o  186.818   2.6208  352.763   9.3121  338.409   15.674  360.595   11.577  183.817   4.2633  189.818   3.0495 -6.001022 5.241692 
1 1 1    5    4   22 o  244.622   2.9412  591.574   14.011  633.877   22.898  566.256   17.714  251.471   4.5528  237.773   3.7250 13.69850 5.882454 
1 1 1    5    4   23 o  113.493   1.6291  129.742   3.5633  125.712   5.8386  132.133   4.4981  112.068   2.6049  114.918   1.9571 -2.850533 3.258201 
1 1 1    5    4   24 o  121.183   1.7385  147.365   4.1610  144.586   6.3785  149.423   5.4900  120.176   2.6538  122.189   2.2465 -2.013313 3.476981 
1 1 1    5    4   25 o  150.002   2.1180  225.150   6.3506  218.551   8.8065  232.300   9.1666  147.715   2.9809  152.288   3.0096 -4.572937 4.235991 
1 1 1    5    4   26 o  100.758   1.5430  101.626   3.1087   98.917   4.3839  104.365   4.4089   99.407   2.2050  102.109   2.1589 -2.702621 3.085957 
1 1 1    5    4   27 o   80.962   1.5715   65.451   2.5393   68.272   3.7392   63.037   3.4594   82.575   2.2642   79.349   2.1799 3.225525 3.142953 
1 1 1    5    4   28 o   75.238   1.9575   58.159   2.8172   51.424   4.5698   62.288   3.5780   71.609   3.1908   78.866   2.2684 -7.257187 3.914921 
1 1 1    5    4   29 o   47.645   2.3549   22.751   2.1964   22.880   3.4876   22.666   2.8275   47.741   3.6526   47.548   2.9733 0.1926804 4.709764 
1 1 1    5    4   30 o   87.147   1.6925   74.154   2.8076   82.351   4.8807   70.100   3.4323   90.631   2.6926   83.663   2.0513 6.967621 3.384934 
1 1 1    5    4   31 o  160.581   2.3808  251.523   6.6252  274.150   13.506  244.352   7.6027  165.028   4.0920  156.134   2.4347 8.893799 4.761507 
1 1 1    5    4   32 o   60.555   2.3827   37.582   2.5234   35.372   4.8910   38.384   2.9457   59.237   4.1283   61.872   2.3805 -2.635406 4.765455 
1 1 1    5    4   33 o   69.014   2.2129   51.649   2.6837   39.701   4.8613   56.887   3.2186   62.713   3.8758   75.315   2.1367 -12.60226 4.425801 
1 1 1    5    4   34 o   90.144   2.0773   80.435   3.6501   87.705   5.9673   76.089   4.6139   93.290   3.1982   86.998   2.6517 6.292618 4.154564 
1 1 1    5    4   35 o   15.714   4.2484   1.6787   1.9551  -0.1736   3.0527   2.9668   2.5458   13.887   6.0014   17.541   6.0148 -3.653780 8.496765 
1 1 1    5    4   36 o   43.177   2.4632   19.055   2.1182   20.054   2.9188   17.943   3.0786   44.420   3.2854   41.933   3.6709 2.487076 4.926420 
1 1 1    5    4   37 o   56.458   2.2040   32.521   2.4845   31.189   3.5666   33.776   3.4630   55.296   3.2250   57.619   3.0050 -2.322853 4.408028 
1 1 1    5    4   38 o   51.807   2.6985   27.652   2.7446   28.453   4.3372   27.117   3.5446   52.271   4.1488   51.344   3.4518 0.9267387 5.396971 
1 1 1    5    4   39 o   32.537   5.9339   13.226   3.9030   14.343   5.4271   12.028   5.6170   34.255   8.0492   30.819   8.7209 3.435514 11.86778 
1 1 1    5    4   40 f   33.185   9.1075   0.0000   0.0000  ?   ?    14.593   6.2252  ?   ?    33.185   9.1075      ?      ? 
1 1 1    5    5    0 o  188.687   2.9236  356.539   11.019  360.689   15.756  352.565   15.417  189.761   4.1559  187.612   4.1131 0.000000 0.000000 
1 1 1    5    5    1 o  556.005   5.9561  3096.42   66.221  3131.12   94.696  3063.21   92.640  559.047   8.4694  552.962   8.3767 6.084900 11.91217 
1 1 1    5    5    2 o  375.034   4.0256  1407.72   30.194  1401.90   42.510  1413.65   42.895  374.253   5.6793  375.815   5.7069 -1.562439 8.051288 
1 1 1    5    5    3 o  164.633   2.2444  270.439   6.9158  269.184   8.4004  273.079   12.183  164.051   2.5603  165.215   3.6871 -1.163849 4.488872 
1 1 1    5    5    4 o  187.960   2.2203  352.735   8.2434  357.809   12.739  349.079   10.812  189.115   3.3680  186.805   2.8940 2.310135 4.440572 
1 1 1    5    5    5 o  498.143   5.3573  2482.47   53.271  2390.73   72.651  2589.17   78.344  488.241   7.4400  508.046   7.7104 -19.80475 10.71466 
1 1 1    5    5    6 o  426.653   5.2984  1825.04   45.182  1865.73   65.341  1787.75   62.544  431.191   7.5768  422.116   7.4084 9.075012 10.59682 
1 1 1    5    5    7 o  259.116   2.8024  672.003   14.522  676.963   20.695  667.192   20.382  260.057   3.9790  258.176   3.9473 1.881439 5.604801 
1 1 1    5    5    8 o  307.319   3.3134  944.768   20.347  970.345   29.541  921.682   28.066  311.266   4.7453  303.373   4.6256 7.893860 6.626769 
1 1 1    5    5    9 o  132.995   1.5221  176.930   4.0484  177.159   5.7480  176.705   5.7030  133.080   2.1596  132.909   2.1454 0.1705475 3.044149 
1 1 1    5    5   10 o  313.325   3.6498  984.236   22.679  991.917   30.237  974.360   34.288  314.754   4.8033  311.897   5.4966 2.857086 7.299665 
1 1 1    5    5   11 o  194.213   3.5078  377.374   13.625  377.374   13.625  ?   ?   194.213   3.5078  ?   ?       ?      ? 
1 1 1    5    5   12 o  203.005   2.4168  411.724   9.6938  415.884   14.951  408.706   12.733  203.883   3.6665  202.128   3.1497 1.754288 4.833660 
1 1 1    5    5   13 o  255.664   3.2236  647.174   16.352  602.612   21.543  707.738   25.115  245.398   4.3895  265.929   4.7222 -20.53078 6.447205 
1 1 1    5    5   14 o  368.918   4.8756  1359.95   33.799  1372.35   59.068  1353.91   41.213  370.069   7.9806  367.767   5.6031 2.301636 9.751146 
1 1 1    5    5   15 o  325.180   3.7977  1061.46   24.574  1091.05   33.398  1026.53   36.288  330.154   5.0579  320.205   5.6664 9.948914 7.595458 
1 1 1    5    5   16 o  215.287   2.5921  459.261   10.908  484.206   17.584  443.658   13.907  219.983   3.9968  210.590   3.3020 9.392792 5.184295 
1 1 1    5    5   17 o  256.571   3.2553  655.015   16.629  697.832   24.993  621.007   22.274  264.044   4.7327  249.098   4.4710 14.94589 6.510633 
1 1 1    5    5   18 o  304.999   3.4431  921.183   20.025  964.753   34.257  898.565   24.681  310.366   5.5188  299.632   4.1186 10.73358 6.886241 
1 1 1    5    5   19 o  172.421   2.0726  299.031   6.9483  290.564   11.145  304.415   8.8869  170.403   3.2701  174.440   2.5473 -4.037109 4.145147 
1 1 1    5    5   20 o  198.215   2.6907  388.058   9.4079  404.521   18.481  382.299   10.930  200.964   4.5981  195.466   2.7959 5.497910 5.381398 
1 1 1    5    5   21 o  262.362   4.5630  658.049   16.697  737.939   45.568  645.660   17.944  270.772   8.4145  253.953   3.5330 16.81900 9.126091 
1 1 1    5    5   22 o  152.725   2.2730  219.649   6.1333  263.433   12.393  205.445   7.0583  162.168   3.8210  143.283   2.4631 18.88496 4.546065 
1 1 1    5    5   23 o   65.175   1.7185   42.246   2.1240   43.352   3.6594   41.684   2.6083   65.806   2.7804   64.544   2.0205 1.261696 3.437054 
1 1 1    5    5   24 o  134.770   1.9652  179.304   5.2558  161.623   6.9266  203.300   8.0693  127.053   2.7259  142.488   2.8316 -15.43579 3.930409 
1 1 1    5    5   25 o   48.419   2.0670   22.845   1.9167   25.649   3.2942   21.410   2.3567   50.596   3.2554   46.243   2.5481 4.352680 4.134090 
1 1 1    5    5   26 o  142.859   2.0414  204.443   5.8318  204.625   8.3195  204.267   8.1772  142.919   2.9105  142.798   2.8632 0.1210785 4.082799 
1 1 1    5    5   27 o   58.855   1.8542   35.337   2.0901   32.372   3.4187   37.106   2.6411   56.832   3.0078   60.878   2.1692 -4.046459 3.708368 
1 1 1    5    5   28 o  128.171   1.8236  165.342   4.6516  154.394   6.7763  175.099   6.3968  124.126   2.7296  132.216   2.4191 -8.090591 3.647293 
1 1 1    5    5   29 o   48.698   2.2286   23.422   2.1459   26.155   3.3543   21.528   2.7921   51.060   3.2847   46.335   3.0129 4.724411 4.457174 
1 1 1    5    5   30 o  165.172   2.0603  273.839   6.5885  272.852   10.752  274.433   8.3372  164.871   3.2607  165.473   2.5192 -0.6027679 4.120519 
1 1 1    5    5   31 o  112.221   1.8051  125.075   3.9736  132.270   6.3415  120.424   5.0987  114.827   2.7613  109.615   2.3257 5.212173 3.610267 
1 1 1    5    5   32 o   55.031   2.1467   30.997   2.2413   28.518   3.7456   32.380   2.7973   53.242   3.5175   56.820   2.4616 -3.577892 4.293307 
1 1 1    5    5   33 o   56.269   2.3939   31.480   2.3563   32.799   4.6833   31.033   2.7264   56.944   4.1122   55.593   2.4521 1.350548 4.787839 
1 1 1    5    5   34 o   69.875   1.8601   49.068   2.5704   49.254   3.9439   48.930   3.3891   69.962   2.8186   69.788   2.4281 0.1739731 3.720260 
1 1 1    5    5   35 o   68.347   1.8604   47.808   2.5021   41.020   3.7016   53.518   3.3951   63.753   2.9031   72.940   2.3273 -9.186668 3.720798 
1 1 1    5    5   36 o   55.347   2.0308   30.870   2.2248   32.099   3.4273   29.975   2.9248   56.250   3.0465   54.444   2.6860 1.805695 4.061549 
1 1 1    5    5   37 o   77.268   1.9482   60.542   3.0095   58.833   4.1903   62.363   4.3251   76.143   2.7516   78.392   2.7586 -2.248627 3.896320 
1 1 1    5    5   38 o   28.814   4.7927   9.5526   2.7567   7.0322   3.8484   12.209   3.9507   24.615   7.3004   33.014   6.2115 -8.399412 9.585311 
1 1 1    5    5   39 o   51.281   4.3260   29.321   4.4168   31.928   6.2105   26.653   6.2827   53.886   5.7626   48.676   6.4536 5.209805 8.652015 
1 1 1    5    5   40 o   39.619   8.2562   0.0000   0.0000  ?   ?    19.785   6.3268  ?   ?    39.619   8.2562      ?      ? 
1 1 1    5    6    0 o  258.640   3.9596  670.244   20.461  671.703   28.976  668.792   28.896  258.921   5.6014  258.359   5.5981 0.000000 0.000000 
1 1 1    5    6    1 o  373.481   4.3304  1399.04   32.099  1377.52   48.287  1416.08   42.966  370.871   6.5099  376.092   5.7122 -5.220490 8.660716 
1 1 1    5    6    2 o  245.321   2.6519  602.152   13.012  601.306   18.379  603.003   18.423  245.148   3.7485  245.493   3.7523 -0.3454437 5.303892 
1 1 1    5    6    3 o  426.040   4.9355  1823.00   41.764  1853.39   56.127  1785.30   62.513  430.087   6.5251  421.994   7.4069 8.093231 9.871098 
1 1 1    5    6    4 o  352.467   4.0954  1243.07   28.522  1254.54   43.970  1234.74   37.476  353.820   6.2137  351.114   5.3367 2.705688 8.190853 
1 1 1    5    6    5 o  104.282   1.3646  109.153   2.8286  112.649   3.8310  104.963   4.1940  106.126   1.8049  102.438   2.0471 3.687157 2.729165 
1 1 1    5    6    6 o  212.046   2.6684  448.924   11.294  466.719   16.616  433.645   15.397  215.938   3.8474  208.153   3.6984 7.784546 5.336735 
1 1 1    5    6    7 o  344.483   4.0059  1189.88   27.337  1184.19   41.575  1194.21   36.284  343.707   6.0481  345.260   5.2546 -1.553802 8.011867 
1 1 1    5    6    8 o  103.497   1.2644  107.133   2.6172  106.237   3.6817  108.049   3.7212  103.060   1.7862  103.935   1.7902 -0.8749619 2.528882 
1 1 1    5    6    9 o  212.323   2.5056  451.661   10.543  447.325   15.988  454.997   14.024  211.410   3.7814  213.237   3.2885 -1.827820 5.011278 
1 1 1    5    6   10 o  301.883   4.2029  913.856   24.923  918.522   32.383  907.077   39.036  302.875   5.3460  300.891   6.4867 1.984741 8.405738 
1 1 1    5    6   11 o  202.646   2.4040  411.507   9.6693  416.491   12.945  405.215   14.543  204.043   3.1721  201.250   3.6132 2.792389 4.808048 
1 1 1    5    6   12 o  332.639   3.8852  1101.60   25.396  1139.74   40.125  1076.11   32.802  337.385   5.9464  327.894   5.0019 9.491425 7.770382 
1 1 1    5    6   13 o  252.826   3.3723  636.307   15.968  649.328   28.166  630.140   19.384  254.688   5.5295  250.963   3.8620 3.725204 6.744645 
1 1 1    5    6   14 o  252.107   2.9812  632.938   14.777  652.138   23.288  619.998   19.118  255.280   4.5613  248.935   3.8400 6.344376 5.962457 
1 1 1    5    6   15 o  498.040   6.1838  2486.10   61.570  2443.37   85.598  2531.91   88.628  493.620   8.6704  502.460   8.8194 -8.839600 12.36761 
1 1 1    5    6   16 o  267.080   2.9173  713.104   15.571  730.126   22.550  697.592   21.528  270.121   4.1741  264.038   4.0766 6.082916 5.834554 
1 1 1    5    6   17 o  117.227   1.6219  138.112   3.6553  135.042   6.0383  139.887   4.5923  116.191   2.5985  118.264   1.9416 -2.073624 3.243705 
1 1 1    5    6   18 o  179.636   2.3888  322.120   8.5626  333.745   12.624  312.216   11.653  182.628   3.4562  176.645   3.2984 5.983398 4.777555 
1 1 1    5    6   19 o  207.595   2.4167  430.965   9.6759  432.531   15.972  430.057   12.162  207.872   3.8418  207.319   2.9331 0.5529480 4.833460 
1 1 1    5    6   20 o  332.775   4.3023  1105.26   25.657  1122.69   48.827  1098.61   30.156  334.367   7.3013  331.184   4.5528 3.183228 8.604512 
1 1 1    5    6   21 o  185.328   2.6696   0.0000   0.0000  ?   ?   343.715   9.8949  ?   ?   185.328   2.6696      ?      ? 
1 1 1    5    6   22 f  204.458   2.5112  414.248   10.032  438.914   16.206  398.926   12.773  209.310   3.8714  199.605   3.1995 9.704117 5.022372 
1 1 1    5    6   23 o  201.725   2.4894  399.571   9.7145  438.868   16.230  377.633   12.127  209.262   3.8779  194.189   3.1224 15.07214 4.978702 
1 1 1    5    6   24 o  121.279   1.6900  143.193   3.8353  158.563   6.9013  136.325   4.6133  125.840   2.7421  116.719   1.9762 9.120995 3.380009 
1 1 1    5    6   25 o  137.439   2.2524  189.082   6.0318  190.031   9.7037  188.484   7.7002  137.690   3.5238  137.187   2.8065 0.5029297 4.504783 
1 1 1    5    6   26 o  119.734   2.1347  141.273   4.8872  151.615   8.3546  135.893   6.0257  122.979   3.3968  116.489   2.5864 6.489540 4.269369 
1 1 1    5    6   27 o   34.246   3.6819   12.990   2.1155   9.9771   3.9287   14.221   2.5105   30.835   6.5661   37.657   3.3333 -6.822357 7.363777 
1 1 1    5    6   28 o   92.709   1.6333   87.359   2.9239   80.900   4.7070   91.417   3.7312   89.858   2.6191   95.561   1.9522 -5.703178 3.266659 
1 1 1    5    6   29 o  157.238   2.5068  247.315   7.6399  251.764   12.499  244.661   9.6533  158.289   3.9480  156.186   3.0903 2.103607 5.013694 
1 1 1    5    6   30 o  114.809   1.7213  131.041   3.7699  135.545   6.4250  128.677   4.6555  116.267   2.7631  113.351   2.0536 2.915573 3.442613 
1 1 1    5    6   31 o   65.548   2.4150   42.499   3.0287   45.507   5.1671   40.925   3.7381   67.243   3.8421   63.853   2.9271 3.389252 4.830096 
1 1 1    5    6   32 o   64.753   1.9308   42.184   2.3822   41.775   4.0268   42.404   2.9547   64.474   3.1228   65.033   2.2717 -0.5594177 3.861696 
1 1 1    5    6   33 o   55.062   2.4992   31.487   2.5051   28.360   4.4935   32.897   3.0175   52.911   4.2462   57.213   2.6371 -4.301346 4.998479 
1 1 1    5    6   34 o   46.326   2.3380   21.050   2.0576   23.596   3.5970   19.811   2.5086   48.293   3.7242   44.359   2.8276 3.933525 4.675983 
1 1 1    5    6   35 o   57.632   2.0162   33.655   2.2945   32.651   3.5073   34.407   3.0338   56.832   3.0857   58.432   2.5960 -1.600117 4.032464 
1 1 1    5    6   36 o   56.014   2.0473   31.835   2.2770   32.135   3.0513   31.458   3.4204   56.358   2.7071   55.669   3.0720 0.6894150 4.094599 
1 1 1    5    6   37 o   50.228   2.4314   25.822   2.4417   26.566   3.4505   25.075   3.4555   50.972   3.3848   49.485   3.4915 1.486584 4.862827 
1 1 1    5    6   38 o   30.381   4.5249   10.311   2.7215   13.181   3.9609   7.7441   3.7458   34.946   5.6672   25.817   7.0556 9.129208 9.049806 
1 1 1    5    6   39 o   33.335   5.2396   13.174   3.2404   13.288   5.8524   13.124   3.8912   32.106   8.8390   34.564   5.6290 -2.458233 10.47921 
1 1 1    5    6   40 o   30.029   9.3708   0.0000   0.0000  ?   ?    12.540   6.2335  ?   ?    30.029   9.3708      ?      ? 
1 1 1    5    7    0 o  306.704   4.6843  943.013   28.703  938.673   40.385  947.444   40.803  305.992   6.6058  307.416   6.6434 0.000000 0.000000 
1 1 1    5    7    1 o  315.729   3.4000  997.945   21.468  1006.31   30.615  989.850   30.110  317.029   4.8284  314.428   4.7881 2.600769 6.800003 
1 1 1    5    7    2 o  376.957   4.0498  1423.54   30.531  1429.48   43.356  1417.69   43.001  377.736   5.7389  376.179   5.7155 1.557037 8.099531 
1 1 1    5    7    3 o  311.409   3.8725  971.407   24.117  978.971   34.333  964.040   33.886  312.604   5.4915  310.214   5.4617 2.389984 7.745077 
1 1 1    5    7    4 o  459.757   4.9375  2119.80   45.396  2139.48   64.790  2100.83   63.625  461.846   7.0142  457.668   6.9510 4.177673 9.875007 
1 1 1    5    7    5 o  175.825   2.2447  308.889   7.8859  299.533   10.866  319.303   11.463  173.017   3.1400  178.633   3.2085 -5.616318 4.489385 
1 1 1    5    7    6 o  144.908   2.0296  209.132   5.4614  212.687   9.7813  207.522   6.5831  145.784   3.3547  144.031   2.2853 1.752548 4.059165 
1 1 1    5    7    7 o  261.793   2.8358  686.114   14.848  689.338   21.077  682.938   20.920  262.403   4.0162  261.183   4.0048 1.220184 5.671695 
1 1 1    5    7    8 o  205.062   2.2459  420.388   9.2044  411.201   12.727  430.461   13.327  202.717   3.1392  207.407   3.2128 -4.689972 4.491867 
1 1 1    5    7    9 o  422.818   4.9111  1789.23   41.014  1809.37   63.342  1774.69   53.820  424.788   7.4557  420.849   6.3943 3.939301 9.822110 
1 1 1    5    7   10 f  227.871   2.6879  520.052   12.148  523.532   16.200  515.581   18.363  228.751   3.5410  226.990   4.0449 1.760956 5.375869 
1 1 1    5    7   11 o  168.842   2.0498  285.432   6.8628  287.253   9.1436  283.082   10.386  169.463   2.6978  168.221   3.0869 1.241730 4.099644 
1 1 1    5    7   12 o  617.470   7.1761  3811.48   87.244  3911.11  136.691  3742.99  113.330  624.068   10.952  610.871   9.2761 13.19647 14.35215 
1 1 1    5    7   13 o  474.996   5.5325  2240.88   51.458  2355.80   82.468  2167.61   65.850  484.796   8.5054  465.197   7.0776 19.59827 11.06504 
1 1 1    5    7   14 o  454.251   4.8875  2066.89   44.401  2053.24   62.432  2080.86   63.161  452.736   6.8949  455.767   6.9291 -3.031616 9.775072 
1 1 1    5    7   15 o  329.265   4.1224  1073.90   26.920  1172.49   41.427  1001.84   35.417  342.190   6.0533  316.339   5.5979 25.85059 8.244893 
1 1 1    5    7   16 o  223.749   2.5628  501.599   11.103  498.058   18.103  503.734   14.057  223.100   4.0572  224.397   3.1322 -1.296829 5.125583 
1 1 1    5    7   17 o  322.345   3.6176  1037.08   22.466  1052.47   37.279  1028.30   28.152  324.164   5.7501  320.525   4.3916 3.638977 7.235288 
1 1 1    5    7   18 o  186.793   2.4669  348.954   9.2085  354.164   13.331  344.199   12.735  188.124   3.5432  185.463   3.4333 2.661270 4.933701 
1 1 1    5    7   19 o  124.150   1.7833  155.059   4.3702  148.540   6.6670  159.970   5.7867  121.844   2.7359  126.455   2.2881 -4.610924 3.566541 
1 1 1    5    7   20 o  136.563   2.1094  189.038   5.4436  179.134   9.2552  194.276   6.7309  133.776   3.4592  139.350   2.4151 -5.574188 4.218871 
1 1 1    5    7   21 o  182.876   2.1864  331.985   7.6185  343.957   13.023  325.757   9.3936  185.334   3.5134  180.419   2.6033 4.914291 4.372752 
1 1 1    5    7   22 o  150.037   1.9661  224.881   5.7994  227.828   9.1057  222.870   7.5223  150.848   3.0182  149.225   2.5205 1.622772 3.932187 
1 1 1    5    7   23 o   85.892   1.5404   71.930   2.4863   79.311   4.4331   68.543   3.0031   89.015   2.4901   82.770   1.8141 6.244492 3.080863 
1 1 1    5    7   24 o  152.985   2.1432  233.236   5.5825  236.703   11.489  232.164   6.3872  153.660   3.7386  152.310   2.0968 1.350067 4.286426 
1 1 1    5    7   25 o  129.804   2.0131  161.876   4.4485  181.994   9.3802  156.038   5.0528  134.743   3.4808  124.864   2.0233 9.878738 4.026124 
1 1 1    5    7   26 o  137.254   2.0429  181.789   4.6029  201.050   10.180  176.840   5.1604  141.584   3.5952  132.924   1.9411 8.659592 4.085726 
1 1 1    5    7   27 o   87.371   2.3396   77.310   3.3059   75.265   7.2323   77.851   3.7170   86.559   4.1777   88.182   2.1075 -1.623055 4.679180 
1 1 1    5    7   28 o  103.326   1.6534  104.912   3.2209  112.900   5.6754  101.117   3.9120  106.148   2.6734  100.504   1.9462 5.644821 3.306724 
1 1 1    5    7   29 o  111.243   1.8886  123.991   4.1990  117.769   5.8787  130.472   5.9996  108.391   2.7118  114.095   2.6292 -5.703987 3.777100 
1 1 1    5    7   30 o  135.781   1.8406  183.517   4.7829  189.229   8.0878  180.445   5.9312  137.349   2.9443  134.213   2.2096 3.135681 3.681177 
1 1 1    5    7   31 o  103.395   2.1340  107.079   4.2764  108.424   6.9878  106.273   5.4073  103.862   3.3640  102.929   2.6267 0.9328918 4.268023 
1 1 1    5    7   32 o  107.495   1.7195  111.240   3.4515  128.895   6.2906  103.636   4.1285  113.300   2.7761  101.691   2.0299 11.60995 3.439058 
1 1 1    5    7   33 o   80.680   2.5177   65.230   3.3050   66.504   7.2451   64.895   3.7139   80.959   4.4745   80.401   2.3096 0.5585861 5.035470 
1 1 1    5    7   34 o  105.009   1.6897  111.094   3.4162  109.955   5.6400  111.755   4.2934  104.507   2.6984  105.511   2.0346 -1.004692 3.379469 
1 1 1    5    7   35 o   68.231   1.8588   46.435   2.4858   49.486   3.9823   44.487   3.1818   69.998   2.8446   66.464   2.3936 3.534302 3.717667 
1 1 1    5    7   36 o   53.526   2.2262   29.188   2.3746   26.408   3.3622   31.954   3.3541   50.935   3.3005   56.118   2.9885 -5.182610 4.452448 
1 1 1    5    7   37 o   60.772   2.3545   37.563   2.8376   36.253   3.7495   39.319   4.3413   59.612   3.1449   61.933   3.5048 -2.321163 4.708954 
1 1 1    5    7   38 o   22.745   5.6633   5.6548   3.0823   6.2776   5.3139   5.3390   3.7838   23.671   8.6320   21.818   7.3334 1.852600 11.32655 
1 1 1    5    7   39 o   31.996   5.3479   12.282   3.2320   13.039   5.5831   11.901   3.9636   31.931   8.5640   32.061   6.4079 -0.1301727 10.69590 
1 1 1    5    7   40 o   46.844   7.1190   0.0000   0.0000  ?   ?    26.237   6.6696  ?   ?    46.844   7.1190      ?      ? 
1 1 1    5    8    0 o  359.331   5.4992  1294.73   39.463  1317.02   56.808  1273.95   54.860  362.311   7.8479  356.351   7.7055 0.000000 0.000000 
1 1 1    5    8    1 o  255.281   2.9798  651.042   15.017  660.743   23.260  644.109   19.664  256.887   4.5272  253.676   3.8758 3.211517 5.959669 
1 1 1    5    8    2 o  176.452   2.3969  309.258   7.8827  317.941   14.059  305.276   9.5199  178.223   3.9441  174.682   2.7249 3.541901 4.793860 
1 1 1    5    8    3 o   66.011   1.2350   43.585   1.6300   45.001   2.3128   42.187   2.2977   67.077   1.7240   64.946   1.7689 2.131393 2.470064 
1 1 1    5    8    4 o  245.120   2.8730  600.018   13.897  592.711   18.176  610.301   21.563  243.348   3.7345  246.892   4.3668 -3.544205 5.745931 
1 1 1    5    8    5 o  317.030   3.9426  1006.81   24.991  992.355   34.829  1022.16   35.879  314.690   5.5338  319.370   5.6172 -4.679901 7.885148 
1 1 1    5    8    6 o  410.292   5.4262  1680.58   41.616  1718.03   73.679  1663.05   50.431  413.331   8.9129  407.253   6.1916 6.078613 10.85242 
1 1 1    5    8    7 o  178.568   2.1309  319.957   7.5651  328.216   10.235  310.014   11.231  181.121   2.8256  176.015   3.1904 5.106064 4.261736 
1 1 1    5    8    8 o  304.247   3.5630  918.193   21.208  967.519   34.095  887.063   27.086  310.814   5.4848  297.681   4.5495 13.13318 7.126075 
1 1 1    5    8    9 o  525.241   6.5153  2768.08   68.437  2747.14   96.081  2789.65   97.504  523.231   9.1815  527.251   9.2464 -4.020020 13.03058 
1 1 1    5    8   10 o  197.768   2.1817  390.959   8.6244  383.048   11.951  399.554   12.458  195.683   3.0538  199.853   3.1168 -4.170044 4.363461 
1 1 1    5    8   11 o  331.559   4.3711  1108.91   27.641  1128.39   34.431  1073.59   46.360  335.756   5.1274  327.362   7.0808 8.393677 8.742298 
1 1 1    5    8   12 o  247.510   3.4849  609.830   16.805  627.411   27.193  598.966   21.376  250.359   5.4308  244.660   4.3685 5.698914 6.969722 
1 1 1    5    8   13 o  277.685   3.2808  761.255   17.746  816.372   28.986  728.212   22.443  285.596   5.0747  269.774   4.1597 15.82214 6.561676 
1 1 1    5    8   14 o  250.939   2.8484  625.229   13.678  646.606   23.154  613.771   16.952  254.187   4.5544  247.690   3.4219 6.496704 5.696714 
1 1 1    5    8   15 o  156.592   1.9941  240.845   6.0337  262.100   10.094  229.026   7.5264  161.866   3.1179  151.319   2.4869 10.54710 3.988219 
1 1 1    5    8   16 o  267.345   3.1774  707.209   16.570  751.307   26.909  680.274   21.030  273.959   4.9111  260.730   4.0329 13.22885 6.354840 
1 1 1    5    8   17 o  253.865   3.0195  643.017   15.088  656.569   23.642  633.705   19.597  256.094   4.6158  251.636   3.8940 4.458618 6.038951 
1 1 1    5    8   18 o  158.191   2.1761  250.310   6.8794  252.456   9.9473  248.342   9.5243  158.839   3.1313  157.543   3.0227 1.296173 4.352213 
1 1 1    5    8   19 o  148.256   1.8722  219.594   5.3146  221.029   8.9273  218.806   6.6143  148.619   3.0034  147.892   2.2362 0.7266693 3.744479 
1 1 1    5    8   20 o  152.738   2.8428  238.313   6.5228  226.561   15.616  240.797   7.1791  150.336   5.1936  155.139   2.3138 -4.802475 5.685666 
1 1 1    5    8   21 f  137.453   1.7909  185.036   4.6048  200.379   8.2528  178.100   5.5488  141.486   2.9165  133.421   2.0794 8.064758 3.581879 
1 1 1    5    8   22 o  213.561   2.8718  448.782   10.750  474.570   21.394  440.072   12.434  217.474   4.9188  209.648   2.9653 7.825424 5.743513 
1 1 1    5    8   23 o  130.029   1.9985  164.333   4.4880  179.170   9.2016  159.702   5.1409  133.727   3.4405  126.331   2.0347 7.395645 3.997091 
1 1 1    5    8   24 f  153.469   2.1854  239.109   6.1103  228.180   11.136  243.817   7.3088  150.869   3.6906  156.068   2.3415 -5.199219 4.370728 
1 1 1    5    8   25 o  103.524   1.8347  109.805   3.3992  101.706   6.3312  113.085   4.0291  100.746   3.1421  106.302   1.8951 -5.555817 3.669409 
1 1 1    5    8   26 o  116.364   1.8852  134.812   3.6765  137.167   7.7444  134.127   4.1772  116.962   3.3106  115.767   1.8041 1.194183 3.770322 
1 1 1    5    8   27 o  129.597   2.6300  182.579   5.8930  139.722   10.941  200.091   6.9941  117.858   4.6417  141.335   2.4743 -23.47773 5.259989 
1 1 1    5    8   28 o   47.281   2.2664   23.116   2.0096   20.308   3.3917   24.635   2.4946   44.973   3.7708   49.589   2.5153 -4.616261 4.532750 
1 1 1    5    8   29 o   90.878   1.7444   82.529   3.1124   83.976   4.9126   81.558   4.0229   91.524   2.6838   90.232   2.2292 1.292068 3.488815 
1 1 1    5    8   30 o  102.742   1.9761  106.797   3.6137  103.821   6.8764  107.932   4.2475  101.676   3.3815  103.809   2.0458 -2.133629 3.952246 
1 1 1    5    8   31 o   58.087   2.0145   32.229   2.2071   38.773   3.9676   29.296   2.6559   62.123   3.1933   54.051   2.4569 8.071854 4.029077 
1 1 1    5    8   32 o   54.344   2.0980   29.988   2.1662   28.664   3.6488   30.708   2.6919   53.364   3.4187   55.323   2.4329 -1.958366 4.196042 
1 1 1    5    8   33 o   38.166   4.3425   16.894   2.2882   12.840   5.5249   17.734   2.5140   34.358   8.1523   41.975   2.9947 -7.616604 8.684959 
1 1 1    5    8   34 o   94.608   1.6869   89.521   3.0486   91.678   5.1664   88.368   3.7762   95.400   2.7077   93.815   2.0126 1.585274 3.373759 
1 1 1    5    8   35 o   31.923   3.2080   10.062   2.0065   13.267   3.2118   8.0103   2.5697   35.941   4.4683   27.904   4.6044 8.036224 6.416074 
1 1 1    5    8   36 o   47.420   2.5472   22.828   2.4070   25.176   3.5892   20.909   3.2449   49.616   3.6170   45.224   3.5876 4.391911 5.094463 
1 1 1    5    8   37 o   13.008   4.1727  -1.5741   2.3368  -2.5308   3.1195  -0.3509   3.5273   11.628   5.4341   14.388   6.3338 -2.760279 8.345411 
1 1 1    5    8   38 o   53.331   2.9261   29.839   3.0896   24.980   4.3400   34.832   4.3994   48.729   4.4532   57.934   3.7970 -9.204720 5.852154 
1 1 1    5    8   39 o   39.642   4.7182   18.159   3.3773   17.994   5.9150   18.239   4.1139   38.214   7.9976   41.071   5.0082 -2.857456 9.436337 
1 1 1    5    8   40 o   18.844   5.8111   1.8596   4.1727   3.5202   5.8050   0.0843   6.0020   20.050   8.4553   17.638   7.9740 2.412127 11.62229 
1 1 1    5    9    0 o  386.654   7.2447  1491.36   52.176  1535.99   92.850  1470.77   63.077  390.487   11.913  382.822   8.2470 0.000000 0.000000 
1 1 1    5    9    1 o  466.323   6.4831  2186.34   59.240  2186.03   76.487  2186.81   93.653  466.535   8.1973  466.112   10.046 0.4233704 12.96615 
1 1 1    5    9    2 o  145.723   1.8815  212.253   5.4783  208.178   7.5565  216.767   7.9536  144.251   2.6192  147.195   2.7017 -2.943420 3.762936 
1 1 1    5    9    3 o  264.118   3.5001  701.445   17.518  707.278   21.612  690.274   29.910  265.797   4.0656  262.439   5.6985 3.357574 7.000182 
1 1 1    5    9    4 o  117.855   1.4813  138.826   3.4592  138.096   4.5839  139.791   5.2721  117.498   1.9506  118.213   2.2299 -0.7142410 2.962691 
1 1 1    5    9    5 o  201.136   2.3699  405.619   9.4664  411.506   12.709  398.282   14.187  202.788   3.1336  199.483   3.5561 3.304367 4.739719 
1 1 1    5    9    6 o  197.312   2.3401  389.385   9.1294  390.845   14.020  388.310   12.029  197.624   3.5471  197.001   3.0531 0.6227112 4.680131 
1 1 1    5    9    7 o  287.463   3.1127  824.212   17.845  790.879   24.165  864.192   26.465  281.099   4.2983  293.826   4.5035 -12.72699 6.225445 
1 1 1    5    9    8 o  312.653   3.6575  970.686   22.406  1017.03   35.816  940.888   28.720  318.704   5.6191  306.602   4.6835 12.10223 7.315018 
1 1 1    5    9    9 o  150.701   1.8346  227.754   5.5114  236.227   7.5850  218.277   8.0221  153.680   2.4678  147.722   2.7153 5.957947 3.669156 
1 1 1    5    9   10 o  191.717   2.1197  367.652   8.1275  365.023   11.433  370.337   11.556  191.025   2.9926  192.410   3.0029 -1.385193 4.239451 
1 1 1    5    9   11 o  200.153   2.5676  399.394   10.249  418.587   15.199  383.386   13.880  204.546   3.7152  195.761   3.5451 8.785248 5.135238 
1 1 1    5    9   12 o   82.031   1.9283   71.459   2.6549   59.649   5.2941   75.427   3.0687   77.218   3.4280   86.844   1.7668 -9.626671 3.856533 
1 1 1    5    9   13 o  274.930   3.6706  758.511   19.040  750.888   32.851  762.368   23.365  273.841   5.9982  276.019   4.2325 -2.177368 7.341133 
1 1 1    5    9   14 o  322.011   4.1455  1033.37   23.901  1049.03   45.556  1027.42   28.075  323.599   7.0389  320.423   4.3810 3.175385 8.290949 
1 1 1    5    9   15 o  237.112   2.8291  564.460   13.337  543.401   19.758  582.085   18.076  233.027   4.2395  241.198   3.7472 -8.170517 5.658180 
1 1 1    5    9   16 o  292.137   3.4413  857.065   20.017  821.508   29.366  887.924   27.358  286.442   5.1260  297.832   4.5928 -11.39032 6.882576 
1 1 1    5    9   17 o  200.061   2.4449  398.655   9.5932  409.870   15.228  391.276   12.352  202.370   3.7624  197.752   3.1232 4.618759 4.889832 
1 1 1    5    9   18 o  187.883   2.2309  351.562   8.0217  359.010   13.535  347.530   9.9592  189.391   3.5734  186.375   2.6718 3.016144 4.461795 
1 1 1    5    9   19 o   32.299   3.3528   11.148   1.7966   9.5822   3.4974   11.709   2.0940   30.393   5.9662   34.205   3.0610 -3.812033 6.705628 
1 1 1    5    9   20 o  209.514   3.7370  434.017   11.221  449.286   29.076  431.345   12.163  211.434   6.8760  207.594   2.9295 3.840332 7.474009 
1 1 1    5    9   21 o  252.562   3.2371  638.628   14.055  641.354   28.442  637.748   16.167  252.750   5.6265  252.375   3.2029 0.3748932 6.474258 
1 1 1    5    9   22 o   73.694   1.9185   56.652   2.2844   50.508   4.8913   58.366   2.5834   71.007   3.4442   76.382   1.6911 -5.374214 3.837008 
1 1 1    5    9   23 o  151.442   2.2592  228.759   6.3631  232.438   11.360  227.077   7.6812  152.277   3.7299  150.607   2.5501 1.670395 4.518320 
1 1 1    5    9   24 o  153.947   2.3122  228.701   6.3850  257.330   12.423  218.423   7.4434  160.190   3.8776  147.704   2.5197 12.48598 4.624369 
1 1 1    5    9   25 o  123.997   1.9688  148.748   4.1639  164.145   8.7192  144.199   4.7392  127.961   3.4070  120.033   1.9741 7.927803 3.937578 
1 1 1    5    9   26 o  124.915   1.9348  159.223   4.1520  150.675   8.2842  162.090   4.7981  122.573   3.3793  127.257   1.8852 -4.684326 3.869580 
1 1 1    5    9   27 o  108.713   2.5946  113.621   3.5370  125.207   10.884  112.253   3.7400  111.523   4.8796  105.903   1.7658 5.619858 5.189222 
1 1 1    5    9   28 o   96.897   1.6395   94.120   3.0327   93.771   5.1138   94.309   3.7664   96.735   2.6432   97.058   1.9403 -0.3229828 3.278905 
1 1 1    5    9   29 f   97.193   1.7572   95.054   3.3692   92.257   5.1706   97.118   4.4416   95.927   2.6951   98.459   2.2556 -2.532944 3.514429 
1 1 1    5    9   30 o  123.322   2.0539  145.587   4.3203  166.194   9.1124  139.612   4.9069  128.589   3.5432  118.054   2.0782 10.53477 4.107741 
1 1 1    5    9   31 o   88.151   1.7250   76.573   2.8658   81.937   5.0470   74.020   3.4816   90.352   2.7930   85.951   2.0253 4.400444 3.450006 
1 1 1    5    9   32 o   63.252   1.9698   41.023   2.3530   37.620   3.9660   42.871   2.9229   61.131   3.2439   65.372   2.2356 -4.241074 3.939636 
1 1 1    5    9   33 o   82.738   1.7157   69.129   2.7154   67.479   4.5332   70.052   3.3911   81.909   2.7672   83.568   2.0290 -1.658424 3.431365 
1 1 1    5    9   34 o   73.996   1.7582   54.884   2.4855   55.871   4.2050   54.354   3.0814   74.436   2.8246   73.556   2.0946 0.8797073 3.516486 
1 1 1    5    9   35 o   30.857   3.4586   10.036   2.0439   9.7276   3.1767   10.254   2.6699   30.108   5.4779   31.605   4.2238 -1.497009 6.917211 
1 1 1    5    9   36 o   44.366   2.9338   19.368   2.4016   22.843   4.4812   17.968   2.8446   46.796   4.7880   41.937   3.3915 4.858799 5.867516 
1 1 1    5    9   37 o   83.912   2.1171   70.786   3.4972   65.979   4.5021   78.098   5.5531   80.488   2.7967   87.337   3.1791 -6.849091 4.234225 
1 1 1    5    9   38 o   42.266   3.4480   19.000   2.9110   20.318   4.2258   17.810   4.0157   43.679   4.8374   40.854   4.9146 2.824589 6.895921 
1 1 1    5    9   39 o   18.477   5.3055   2.6789   3.1829  -0.2590   5.2391   4.3976   4.0072   16.807   7.5306   20.147   7.4756 -3.340267 10.61106 
1 1 1    5    9   40 o   22.933   6.2168   6.5161   4.1709   8.8182   5.5595   3.5522   6.3083   25.508   8.8749   20.358   8.7081 5.149967 12.43356 
1 1 1    5   10    0 o  293.730   5.5818  830.080   29.284  948.322   57.385  788.445   34.052  307.048   9.3639  280.413   6.0781 0.000000 0.000000 
1 1 1    5   10    1 o  503.177   5.8621  2527.39   57.883  2460.56   74.498  2629.18   91.945  495.053   7.5242  511.300   8.9913 -16.24677 11.72424 
1 1 1    5   10    2 o  212.242   2.8008  453.689   11.363  460.448   14.180  441.564   18.993  214.499   3.3054  209.985   4.5225 4.514099 5.601618 
1 1 1    5   10    3 o  159.909   2.9708  258.491   8.2522  261.073   9.5679  250.989   16.306  161.531   2.9616  158.287   5.1509 3.243866 5.941611 
1 1 1    5   10    4 o  203.980   2.4032  416.615   9.7168  418.246   12.923  414.493   14.739  204.449   3.1604  203.510   3.6211 0.9386292 4.806333 
1 1 1    5   10    5 o  510.046   5.9235  2611.48   59.811  2614.12   79.176  2607.96   91.282  510.481   7.7550  509.612   8.9560 0.8687134 11.84699 
1 1 1    5   10    6 o  329.406   4.1016  1085.41   26.997  1115.59   39.219  1058.23   37.218  333.747   5.8755  325.065   5.7247 8.681519 8.203297 
1 1 1    5   10    7 o  177.984   1.9721  316.708   7.0172  311.091   9.7594  322.721   10.097  176.351   2.7670  179.617   2.8107 -3.265411 3.944170 
1 1 1    5   10    8 o  535.861   6.2256  2873.01   65.818  2840.07   86.049  2919.44  102.178  532.287   8.0829  539.434   9.4708 -7.146179 12.45111 
1 1 1    5   10    9 o  274.702   3.4454  755.154   18.927  748.009   26.549  762.539   26.991  273.381   4.8557  276.022   4.8894 -2.640747 6.890834 
1 1 1    5   10   10 o  207.948   2.4985  424.556   10.051  463.593   16.775  402.694   12.554  215.256   3.8966  200.639   3.1285 14.61736 4.997069 
1 1 1    5   10   11 o  158.282   1.8744  251.931   5.7511  245.057   9.3008  256.186   7.3177  156.520   2.9711  160.044   2.2861 -3.524048 3.748862 
1 1 1    5   10   12 o  277.751   3.6201  752.003   17.475  813.102   35.424  732.353   20.090  284.950   6.2159  270.553   3.7127 14.39706 7.240262 
1 1 1    5   10   13 o  467.734   5.9709  2185.15   50.126  2212.25   95.083  2174.71   58.989  469.470   10.127  465.999   6.3293 3.471313 11.94186 
1 1 1    5   10   14 o  182.094   2.1529  330.296   7.4983  336.460   12.662  326.968   9.3054  183.387   3.4523  180.800   2.5734 2.587311 4.305875 
1 1 1    5   10   15 o  203.964   2.4737  416.818   9.9810  412.221   15.242  420.269   13.207  202.969   3.7547  204.958   3.2218 -1.988586 4.947455 
1 1 1    5   10   16 o  182.753   2.2710  332.198   8.1334  343.830   12.961  324.643   10.446  185.367   3.4962  180.138   2.8994 5.228180 4.541998 
1 1 1    5   10   17 o  174.239   2.4225  301.536   7.4409  308.654   14.568  299.023   8.6551  175.589   4.1483  172.888   2.5031 2.700928 4.844993 
1 1 1    5   10   18 o   97.643   1.9246   96.379   3.1558   93.584   6.5527   97.223   3.6009   96.696   3.3883   98.589   1.8262 -1.892662 3.849118 
1 1 1    5   10   19 o  211.801   3.7218  462.616   13.084  426.521   27.235  473.447   14.919  206.127   6.6063  217.475   3.4300 -11.34865 7.443678 
1 1 1    5   10   20 o  237.259   4.1683  553.180   14.137  582.486   36.891  548.136   15.305  240.539   7.6683  233.980   3.2705 6.558884 8.336641 
1 1 1    5   10   21 o  248.666   3.1815  626.866   13.828  606.078   27.030  634.234   16.093  245.671   5.5013  251.661   3.1973 -5.990829 6.362902 
1 1 1    5   10   22 o   50.132   2.4588   26.805   1.8776   22.703   4.2818   27.781   2.0892   47.573   4.5003   52.692   1.9824 -5.119453 4.917572 
1 1 1    5   10   23 o  154.356   2.3049  236.735   6.5701  243.855   11.921  233.629   7.8739  155.953   3.8220  152.758   2.5772 3.195419 4.609770 
1 1 1    5   10   24 o  209.645   2.8426  431.421   10.402  460.504   20.878  421.816   11.998  214.083   4.8761  205.206   2.9234 8.877594 5.685246 
1 1 1    5   10   25 o  172.864   2.3573  304.641   7.1012  289.214   13.879  310.113   8.2651  169.739   4.0882  175.989   2.3482 -6.250427 4.714591 
1 1 1    5   10   26 o   97.556   2.3787   95.482   3.1397   95.408   8.6391   95.493   3.3701   97.429   4.4335   97.683   1.7250 -0.2537384 4.757308 
1 1 1    5   10   27 o  102.194   2.6566  100.122   3.3030  110.947   10.532   98.941   3.4785  104.961   5.0170   99.426   1.7493 5.535072 5.313262 
1 1 1    5   10   28 o  142.163   2.1896  193.319   5.2623  220.535   11.243  185.684   5.9549  148.164   3.7941  136.162   2.1867 12.00182 4.379153 
1 1 1    5   10   29 o  120.612   1.7501  146.977   4.0695  141.210   6.6460  150.436   5.1473  118.667   2.8002  122.557   2.0999 -3.889694 3.500167 
1 1 1    5   10   30 o   77.405   2.2292   61.963   3.1221   55.897   5.6656   64.608   3.7414   74.527   3.8011   80.283   2.3302 -5.755806 4.458438 
1 1 1    5   10   31 o   64.651   1.9587   42.041   2.3768   41.730   4.1445   42.193   2.9013   64.428   3.2164   64.873   2.2361 -0.4444351 3.917322 
1 1 1    5   10   32 o   91.633   2.0864   82.109   3.6444   92.283   6.3282   77.060   4.4579   95.687   3.3067   87.580   2.5451 8.107758 4.172730 
1 1 1    5   10   33 o   65.800   1.9033   43.956   2.3511   42.387   4.0665   44.744   2.8815   64.839   3.1358   66.761   2.1581 -1.921509 3.806686 
1 1 1    5   10   34 o   44.716   2.4770   20.753   2.0558   18.919   3.5721   21.662   2.5138   43.081   4.1458   46.351   2.7118 -3.269707 4.953928 
1 1 1    5   10   35 o   72.326   2.2670   53.404   3.1904   52.056   5.1050   54.268   4.0868   71.433   3.5732   73.218   2.7908 -1.784660 4.533940 
1 1 1    5   10   36 o   46.030   3.0554   23.663   2.4963   17.753   4.3774   26.511   3.0389   41.010   5.3370   51.050   2.9764 -10.03963 6.110856 
1 1 1    5   10   37 o   44.483   3.8698   19.892   3.2645   17.274   3.9368   25.655   5.8408   40.410   4.8710   48.556   6.0145 -8.146080 7.739617 
1 1 1    5   10   38 o   33.055   5.3221   14.642   3.4529   17.541   4.1714   8.3322   6.1542   40.301   5.1753   25.810   9.3014 14.49098 10.64428 
1 1 1    5   10   39 o   33.287   5.3504   14.185   3.4483   11.082   5.8370   15.849   4.2739   28.782   9.0847   37.791   5.6546 -9.009836 10.70072 
1 1 1    5   10   40 o   38.350   6.1021   19.664   4.5580   17.835   6.1299   21.927   6.8167   36.378   8.5585   40.322   8.7004 -3.944122 12.20428 
1 1 1    5   11    0 o   75.956   1.4913   57.818   2.2610   59.718   3.2239   55.978   3.1718   77.188   2.0918   74.723   2.1262 0.000000 0.000000 
1 1 1    5   11    1 o  309.866   3.3386  961.285   20.690  955.687   29.096  967.011   29.426  308.954   4.7088  310.777   4.7342 -1.822906 6.677218 
1 1 1    5   11    2 o  227.974   2.8743  519.943   13.101  528.612   18.820  511.793   18.248  229.815   4.0946  226.132   4.0349 3.682907 5.748539 
1 1 1    5   11    3 o  165.021   2.4036  273.950   7.8208  281.942   10.319  263.161   11.989  167.873   3.0733  162.169   3.6964 5.703949 4.807195 
1 1 1    5   11    4 o   86.251   1.6652   74.610   2.7544   75.120   3.4440   73.704   4.5884   86.664   1.9870   85.837   2.6727 0.8268280 3.330379 
1 1 1    5   11    5 o  567.383   6.6013  3215.74   73.669  3151.32   95.422  3310.79  115.909  560.549   8.5114  574.218   10.093 -13.66907 13.20259 
1 1 1    5   11    6 o  227.491   2.6821  511.575   11.910  490.674   15.127  545.662   19.318  221.463   3.4153  233.519   4.1364 -12.05591 5.364136 
1 1 1    5   11    7 o  198.949   2.5406  393.105   10.051  422.092   15.227  370.723   13.380  205.398   3.7068  192.499   3.4754 12.89825 5.081200 
1 1 1    5   11    8 o  260.855   3.0592  681.450   15.794  677.138   24.102  684.695   20.908  260.118   4.6329  261.592   3.9963 -1.473358 6.118395 
1 1 1    5   11    9 o  357.816   4.4554  1282.00   31.883  1287.67   45.318  1276.44   44.865  358.598   6.3187  357.034   6.2830 1.564453 8.910819 
1 1 1    5   11   10 f  276.674   3.2534  762.839   17.705  783.225   27.842  748.999   22.940  279.749   4.9762  273.600   4.1923 6.148529 6.506792 
1 1 1    5   11   11 o  189.434   2.5141  356.621   8.4806  364.273   16.334  353.796   9.9229  190.796   4.2805  188.071   2.6381 2.725327 5.028109 
1 1 1    5   11   12 o  246.768   3.3356  601.930   15.210  628.981   27.664  590.210   18.209  250.655   5.5183  242.880   3.7486 7.775360 6.671131 
1 1 1    5   11   13 o  135.578   2.0389  183.434   4.7780  184.738   9.6018  183.005   5.5085  135.887   3.5330  135.269   2.0361 0.6179657 4.077730 
1 1 1    5   11   14 o  290.875   3.4167  849.566   19.807  805.590   28.757  889.263   27.322  283.676   5.0686  298.074   4.5831 -14.39752 6.833414 
1 1 1    5   11   15 o  186.300   2.3009  347.151   8.4486  347.910   13.120  346.612   11.043  186.466   3.5181  186.134   2.9664 0.3316498 4.601796 
1 1 1    5   11   16 o  283.092   3.7949  805.207   20.288  795.407   34.918  810.202   24.927  281.707   6.1975  284.478   4.3812 -2.770477 7.589736 
1 1 1    5   11   17 o  325.285   4.3306  1071.13   26.896  1026.13   44.869  1096.37   33.601  319.765   7.0160  330.806   5.0787 -11.04126 8.661277 
1 1 1    5   11   18 o  135.908   2.0572  177.348   4.4557  197.374   10.275  172.711   4.9447  140.415   3.6589  131.401   1.8815 9.013779 4.114363 
1 1 1    5   11   19 o   94.780   2.3832   83.835   3.0558   98.477   8.7478   81.801   3.2612   99.132   4.4122   90.428   1.8032 8.704422 4.766450 
1 1 1    5   11   20 o   98.169   2.4766   97.037   3.0366   95.855   9.1443   97.183   3.2192   97.773   4.6763   98.565   1.6330 -0.7927017 4.953259 
1 1 1    5   11   21 o   46.028   2.6719   22.383   1.7739   19.588   4.3689   22.934   1.9411   44.180   4.9444   47.875   2.0272 -3.695385 5.343837 
1 1 1    5   11   22 o  197.619   2.6594  376.073   8.5443  418.231   19.172  365.625   9.5446  204.125   4.6961  191.112   2.4971 13.01341 5.318766 
1 1 1    5   11   23 o   81.856   2.0287   67.555   3.1482   65.678   5.3537   68.547   3.8923   80.960   3.3064   82.751   2.3518 -1.790970 4.057453 
1 1 1    5   11   24 o  144.166   2.1526  200.241   5.2752  223.562   11.130  193.484   5.9908  149.302   3.7274  139.031   2.1545 10.27127 4.305233 
1 1 1    5   11   25 o  107.677   1.8540  118.604   3.3753  111.526   6.8817  120.846   3.8732  105.466   3.2625  109.888   1.7623 -4.421326 3.708058 
1 1 1    5   11   26 o   76.362   2.0505   59.564   2.7567   56.082   5.2923   60.860   3.2294   74.758   3.5396   77.967   2.0710 -3.208672 4.100975 
1 1 1    5   11   27 o   47.214   2.7149   26.700   1.9659   15.634   3.9594   30.321   2.2648   39.398   5.0249   55.031   2.0577 -15.63346 5.429859 
1 1 1    5   11   28 o  100.284   1.9181  105.274   3.2776   92.276   6.4807  109.741   3.7994   95.871   3.3799  104.698   1.8144 -8.827034 3.836169 
1 1 1    5   11   29 o   40.879   2.6168   15.623   2.0250   20.522   3.6503   13.445   2.4338   45.165   4.0411   36.593   3.3255 8.571972 5.233520 
1 1 1    5   11   30 o   46.183   2.6175   21.595   2.3221   20.976   3.8347   21.953   2.9179   45.616   4.2032   46.750   3.1207 -1.134167 5.235044 
1 1 1    5   11   31 o   79.497   1.7526   63.061   2.6429   64.506   4.5461   62.324   3.2482   80.139   2.8364   78.854   2.0596 1.285645 3.505288 
1 1 1    5   11   32 o   71.017   2.2099   50.815   3.0036   50.713   5.0363   50.871   3.7418   70.888   3.5523   71.145   2.6297 -0.2571716 4.419734 
1 1 1    5   11   33 o   79.317   1.7752   64.063   2.6563   60.918   4.5328   65.707   3.2781   77.734   2.9156   80.901   2.0260 -3.167412 3.550416 
1 1 1    5   11   34 o   73.833   1.7741   54.938   2.4959   54.971   4.2277   54.920   3.0923   73.761   2.8658   73.904   2.0921 -0.1426620 3.548214 
1 1 1    5   11   35 o   35.757   4.2210   14.059   2.8648   11.589   4.3143   16.008   3.8314   32.269   6.8877   39.246   4.8814 -6.976643 8.442003 
1 1 1    5   11   36 o   37.154   3.3942   12.971   2.3559   18.985   4.4064   10.565   2.7877   42.420   5.1938   31.888   4.3712 10.53236 6.788427 
1 1 1    5   11   37 o   29.702   5.8232   10.155   3.3681   12.322   6.1267   9.2158   4.0320   31.320   9.1884   28.084   7.1563 3.236071 11.64649 
1 1 1    5   11   38 o   17.102   4.8176   1.4496   2.7641  -2.2682   3.9895   4.8819   3.8333   13.424   6.2236   20.781   7.3556 -7.356966 9.635246 
1 1 1    5   11   39 o   18.033   5.3092   2.4190   3.2791  -1.0615   5.7430   4.1026   3.9942   16.632   7.6130   19.433   7.4021 -2.801043 10.61834 
1 1 1    5   12    0 o  273.334   4.1943  748.120   22.890  733.649   31.683  763.919   33.105  270.574   5.8609  276.094   6.0016 0.000000 0.000000 
1 1 1    5   12    1 o  265.574   3.7084  707.156   19.362  712.012   25.212  700.174   30.229  266.715   4.7264  264.433   5.7159 2.281921 7.416888 
1 1 1    5   12    2 o  243.122   3.3965  594.958   16.376  621.709   22.083  562.274   24.409  249.244   4.4301  236.999   5.1497 12.24532 6.792992 
1 1 1    5   12    3 o  366.309   4.5538  1343.44   33.352  1324.24   46.490  1363.80   47.874  363.618   6.3927  369.001   6.4870 -5.383362 9.107610 
1 1 1    5   12    4 o  307.093   4.2935  944.993   25.850  947.646   33.431  941.049   40.765  307.671   5.4330  306.515   6.6497 1.156036 8.586935 
1 1 1    5   12    5 o  173.680   2.5407  302.525   8.6580  305.668   11.236  297.932   13.584  174.801   3.2140  172.559   3.9359 2.242523 5.081491 
1 1 1    5   12    6 o  229.645   2.6014  523.731   11.430  540.876   19.349  514.542   14.166  232.495   4.1612  226.795   3.1231 5.699615 5.202809 
1 1 1    5   12    7 o  335.711   3.9195  1121.95   25.840  1160.76   40.908  1096.18   33.332  340.483   6.0073  330.938   5.0360 9.544617 7.838931 
1 1 1    5   12    8 f  598.427   6.6589  3563.74   76.336  3688.00  128.907  3496.63   94.732  606.157   10.633  590.696   8.0187 15.46136 13.31781 
1 1 1    5   12    9 o  414.459   4.5743  1735.99   37.407  1609.71   56.554  1834.21   49.875  400.883   7.0537  428.036   5.8261 -27.15344 9.148625 
1 1 1    5   12   10 o  260.735   3.2832  680.370   17.121  677.589   24.247  683.136   24.178  260.203   4.6593  261.267   4.6270 -1.064362 6.566438 
1 1 1    5   12   11 o  259.613   2.9370  674.260   14.724  675.009   24.217  673.821   18.546  259.706   4.6623  259.520   3.5732 0.1860352 5.874092 
1 1 1    5   12   12 o  278.350   4.8257  781.337   21.553  767.354   47.774  784.910   24.150  276.633   8.6349  280.067   4.3115 -3.433655 9.651474 
1 1 1    5   12   13 o  194.888   2.6415  377.536   9.0808  385.324   17.749  374.775   10.569  196.214   4.5230  193.561   2.7300 2.652756 5.283028 
1 1 1    5   12   14 o  274.424   3.6928  753.694   19.028  755.202   33.246  752.959   23.205  274.566   6.0543  274.282   4.2300 0.2838135 7.385636 
1 1 1    5   12   15 o  356.797   4.5805  1277.35   29.500  1273.17   55.224  1279.02   34.896  356.203   7.7517  357.390   4.8821 -1.187378 9.161003 
1 1 1    5   12   16 o  164.954   2.2962  266.347   6.2269  282.793   13.617  261.999   7.0019  168.070   4.0510  161.838   2.1632 6.232391 4.592428 
1 1 1    5   12   17 f  236.839   3.1320  559.517   13.226  566.800   25.366  556.799   15.499  237.811   5.3332  235.866   3.2856 1.945023 6.264003 
1 1 1    5   12   18 o  135.054   2.0202  184.503   4.5912  178.902   9.5020  186.209   5.2440  133.674   3.5542  136.435   1.9218 -2.760330 4.040473 
1 1 1    5   12   19 o  112.559   1.9378  126.556   3.7217  127.282   7.6196  126.328   4.2651  112.744   3.3791  112.372   1.8978 0.3721848 3.875582 
1 1 1    5   12   20 o  172.705   2.3400  295.925   6.8323  303.989   14.249  293.517   7.7857  174.148   4.0910  171.261   2.2730 2.886780 4.680036 
1 1 1    5   12   21 o  112.673   1.8662  126.266   3.4353  128.524   7.4993  125.667   3.8646  113.271   3.3103  112.075   1.7241 1.195984 3.732414 
1 1 1    5   12   22 o  196.735   2.5750  398.233   9.0141  365.247   16.897  411.355   10.657  190.778   4.4284  202.693   2.6289 -11.91475 5.149960 
1 1 1    5   12   23 o  113.277   1.9927  127.296   4.0808  131.378   7.6863  125.694   4.8155  114.492   3.3567  112.062   2.1486 2.430130 3.985461 
1 1 1    5   12   24 o   78.223   1.8929   61.007   2.3458   61.746   5.3283   60.829   2.6126   78.478   3.3948   77.968   1.6754 0.5091858 3.785707 
1 1 1    5   12   25 o  108.813   1.8463  122.221   3.4391  111.600   6.8322  125.825   3.9801  105.500   3.2380  112.127   1.7748 -6.626785 3.692542 
1 1 1    5   12   26 o  153.031   2.3425  225.306   6.3478  255.665   12.632  215.049   7.3421  159.544   3.9588  146.516   2.5056 13.02806 4.685064 
1 1 1    5   12   27 o   84.533   1.9440   71.471   2.6408   71.882   5.8759   71.366   2.9562   84.627   3.4716   84.439   1.7505 0.1879349 3.887980 
1 1 1    5   12   28 o   65.952   2.2504   45.283   2.3232   41.043   5.2077   46.336   2.5958   63.877   4.0763   68.027   1.9079 -4.149799 4.500738 
1 1 1    5   12   29 o   51.067   2.0840   27.184   2.0411   21.642   3.1656   31.128   2.6703   46.409   3.4106   55.726   2.3959 -9.317360 4.168035 
1 1 1    5   12   30 o   57.566   2.1196   31.715   2.3524   39.213   4.0300   27.840   2.8972   62.465   3.2258   52.668   2.7504 9.796970 4.239193 
1 1 1    5   12   31 o   77.103   1.7963   59.132   2.6012   61.328   4.5796   58.086   3.1605   78.098   2.9320   76.109   2.0763 1.988388 3.592683 
1 1 1    5   12   32 o   48.603   2.3424   23.288   2.1825   25.651   3.7276   22.056   2.6921   50.388   3.6989   46.818   2.8751 3.570263 4.684845 
1 1 1    5   12   33 o   59.725   2.1394   36.205   2.5319   34.399   3.7925   37.658   3.4007   58.331   3.2508   61.120   2.7820 -2.789223 4.278730 
1 1 1    5   12   34 o   13.466   4.0323  -0.3615   1.8444   1.8946   3.1391  -1.5510   2.2794   16.522   6.4969   10.410   4.7781 6.111963 8.064693 
1 1 1    5   12   35 o   25.968   4.4652   8.1924   2.2615   4.7106   4.3066   9.5181   2.6574   21.610   7.7817   30.325   4.3815 -8.715342 8.930387 
1 1 1    5   12   36 o   34.379   3.6310   11.564   2.2602   14.939   4.4243   10.372   2.6292   37.172   5.9511   31.586   4.1620 5.586853 7.262067 
1 1 1    5   12   37 o   36.722   5.0165   17.073   2.9496   12.546   6.1484   18.426   3.3616   31.408   9.2017   42.037   3.9984 -10.62954 10.03291 
1 1 1    5   12   38 o   35.611   5.0579   15.843   3.3663   18.117   4.2370   11.952   5.5435   40.820   5.1899   30.403   8.6831 10.41663 10.11586 
1 1 1    5   12   39 o   20.844   5.6131   3.3615   3.2143   9.4960   5.7155   0.5238   3.8872   26.387   9.0130   15.300   6.6927 11.08635 11.22616 
1 1 1    5   13    0 o  124.846   2.5504  157.718   5.2882  153.727   11.120  158.884   6.0115  123.718   4.5072  125.975   2.3879 0.000000 0.000000 
1 1 1    5   13    1 o  226.786   2.6856  510.780   11.943  496.042   15.337  533.478   19.034  222.672   3.4439  230.900   4.1217 -8.228058 5.371168 
1 1 1    5   13    2 o  316.411   5.3457  1032.07   28.227  950.880   58.306  1056.92   32.259  307.863   9.4695  324.959   4.9635 -17.09506 10.69146 
1 1 1    5   13    3 o  471.551   8.0365  2236.85   60.638  2229.16  135.310  2238.78   67.830  470.383   14.383  472.718   7.1745 -2.334564 16.07305 
1 1 1    5   13    4 o  326.463   4.3370  1062.12   26.465  1081.53   46.830  1053.02   32.079  328.566   7.1264  324.360   4.9450 4.206207 8.674037 
1 1 1    5   13    5 o  212.686   3.0483  453.379   12.698  448.994   20.060  456.311   16.402  211.812   4.7353  213.559   3.8401 -1.747757 6.096681 
1 1 1    5   13    6 o  325.692   4.5307  1068.72   29.221  1010.25   43.839  1115.46   39.198  317.592   6.9018  333.792   5.8716 -16.19998 9.061497 
1 1 1    5   13    7 o  277.046   3.5031  763.127   16.546  777.799   34.029  758.584   18.935  278.721   6.1045  275.371   3.4381 3.350464 7.006113 
1 1 1    5   13    8 o  339.666   4.2477  1155.55   24.903  1154.40   50.041  1155.93   28.711  339.447   7.3710  339.885   4.2236 -0.4373779 8.495321 
1 1 1    5   13    9 o  247.422   3.1355  618.146   13.499  601.398   26.622  623.943   15.662  245.100   5.4308  249.743   3.1355 -4.642563 6.270942 
1 1 1    5   13   10 o  396.244   6.7947  1565.46   42.584  1591.62   97.006  1559.21   47.395  397.878   12.190  394.610   6.0052 3.268524 13.58933 
1 1 1    5   13   11 o  242.717   3.1188  584.421   12.832  599.207   26.650  579.959   14.641  244.653   5.4465  240.782   3.0403 3.870728 6.237587 
1 1 1    5   13   12 o  402.929   6.7803  1625.16   40.417  1636.38  100.012  1622.96   44.185  403.247   12.401  402.611   5.4873 0.6366577 13.56063 
1 1 1    5   13   13 o  209.434   2.7775  424.659   9.5156  463.991   21.093  414.609   10.662  215.281   4.8990  203.586   2.6186 11.69475 5.554936 
1 1 1    5   13   14 o  308.001   3.9912  944.649   21.927  962.944   42.090  937.835   25.688  309.913   6.7907  306.090   4.1961 3.823212 7.982498 
1 1 1    5   13   15 o  165.931   2.4133  277.308   7.4474  270.711   13.164  280.413   9.0318  164.446   4.0025  167.415   2.6974 -2.969101 4.826589 
1 1 1    5   13   16 o  285.737   3.6267  816.922   17.812  820.434   36.058  815.788   20.485  285.995   6.3040  285.478   3.5879 0.5161438 7.253496 
1 1 1    5   13   17 o  177.211   2.6857  312.878   9.1964  320.397   15.185  308.522   11.557  178.857   4.2450  175.566   3.2914 3.291168 5.371481 
1 1 1    5   13   18 o  186.015   3.4324  334.680   9.6425  365.900   23.730  328.506   10.553  190.870   6.2164  181.161   2.9126 9.709152 6.864896 
1 1 1    5   13   19 o  204.887   2.8613  417.102   10.837  430.089   19.633  411.411   12.996  207.079   4.7404  202.695   3.2057 4.383499 5.722555 
1 1 1    5   13   20 o  127.979   1.9440  166.310   4.2063  159.585   8.6227  168.411   4.8185  126.218   3.4158  129.740   1.8570 -3.522247 3.887940 
1 1 1    5   13   21 o  138.034   2.0418  188.460   4.6611  194.998   10.045  186.665   5.2619  139.486   3.6006  136.582   1.9263 2.903778 4.083503 
1 1 1    5   13   22 o  192.021   2.5549  373.739   8.5066  361.316   16.832  378.000   9.8581  189.736   4.4357  194.306   2.5368 -4.569595 5.109885 
1 1 1    5   13   23 o  147.778   2.1932  215.194   5.6071  226.089   11.366  211.689   6.4462  150.136   3.7852  145.420   2.2164 4.715775 4.386317 
1 1 1    5   13   24 o   87.989   1.9352   75.194   2.8046   81.780   6.1505   73.465   3.1513   90.302   3.4055   85.676   1.8391 4.626144 3.870383 
1 1 1    5   13   25 o   78.706   2.5335   52.769   2.3712   74.753   8.2043   50.765   2.4769   86.192   4.7593   71.220   1.7389 14.97160 5.067051 
1 1 1    5   13   26 o  101.510   1.9486   99.089   3.0678  109.975   7.3245   96.773   3.3784  104.687   3.4982   98.332   1.7178 6.355202 3.897272 
1 1 1    5   13   27 o   79.149   2.0487   62.847   2.5519   62.788   5.8269   62.861   2.8386   79.057   3.6853   79.241   1.7911 -0.1847763 4.097451 
1 1 1    5   13   28 o  127.340   2.0510  163.938   4.3852  160.261   9.1187  165.044   5.0015  126.298   3.6100  128.382   1.9479 -2.083931 4.102011 
1 1 1    5   13   29 f  102.086   2.0160  106.730   3.6008  100.165   6.9719  109.118   4.2050   99.808   3.4927  104.364   2.0146 -4.556190 4.032037 
1 1 1    5   13   30 o   20.594   5.0391   3.9068   2.6030   5.3022   3.4843   2.1444   3.9159   22.703   6.9902   18.484   7.2601 4.219656 10.07828 
1 1 1    5   13   31 o   37.410   3.2810   14.363   2.1837   13.883   4.1427   14.548   2.5697   36.837   5.6230   37.983   3.3827 -1.145588 6.562082 
1 1 1    5   13   32 o   64.408   1.9589   41.791   2.3842   41.660   4.1055   41.858   2.9286   64.262   3.1944   64.554   2.2683 -0.2927094 3.917814 
1 1 1    5   13   33 o   20.758   4.3414   3.8328   1.8986   7.1038   3.3677   2.3087   2.2987   25.553   6.5574   15.963   5.6915 9.589902 8.682878 
1 1 1    5   13   34 o   29.072   4.2138   8.9534   2.1770   9.3926   4.1575   8.7875   2.5554   28.939   7.2030   29.205   4.3749 -0.2660561 8.427504 
1 1 1    5   13   35 o   57.748   2.4729   34.994   2.5722   32.095   4.7081   36.227   3.0710   55.691   4.2271   59.806   2.5675 -4.115135 4.945709 
1 1 1    5   13   36 o   33.417   4.8639   10.535   2.5720   16.760   6.1714   9.2266   2.8294   37.269   8.4697   29.565   4.7850 7.704020 9.727889 
1 1 1    5   13   37 o   22.173   5.1808   6.0827   2.8626   0.5389   5.9982   7.7178   3.2575   18.517   8.1928   25.829   6.3435 -7.312038 10.36161 
1 1 1    5   13   38 o   50.037   4.7856   29.725   4.4607   22.912   6.6248   35.375   6.0333   43.197   7.9672   56.876   5.3040 -13.67835 9.571196 
1 1 1    5   13   39 f   25.497   5.8966   7.5867   3.2516   12.521   6.0058   5.5407   3.8675   29.743   9.1814   21.251   7.4013 8.492144 11.79310 
1 1 1    5   14    0 o   37.862   4.7166   17.394   1.3655   13.748   5.4207   17.640   1.4110   33.827   9.2806   41.898   1.6898 0.000000 0.000000 
1 1 1    5   14    1 o  169.957   2.1977  284.314   7.3689  262.742   9.5290  316.403   11.622  162.069   2.9398  177.845   3.2675 -15.77559 4.395351 
1 1 1    5   14    2 o  188.325   2.7517  356.804   10.197  343.419   15.751  366.461   13.379  185.259   4.2511  191.392   3.4951 -6.133194 5.503482 
1 1 1    5   14    3 o  521.305   6.8618  2729.83   67.534  2714.78  116.477  2737.46   82.890  519.949   11.201  522.660   7.9296 -2.710327 13.72356 
1 1 1    5   14    4 o  493.509   6.5250  2428.01   60.201  2482.39  106.576  2402.53   72.954  497.304   10.715  489.713   7.4487 7.591064 13.04998 
1 1 1    5   14    5 o  334.937   4.7026  1113.20   30.482  1163.47   50.371  1084.16   38.288  340.792   7.3902  329.083   5.8174 11.70883 9.405169 
1 1 1    5   14    6 o  457.616   8.1256  2070.90   62.851  2165.22  131.601  2043.02   71.536  463.720   14.190  451.512   7.9218 12.20743 16.25127 
1 1 1    5   14    7 o  375.377   6.3508  1445.25   39.410  1356.30   82.874  1471.25   44.799  367.425   11.278  383.329   5.8435 -15.90372 12.70167 
1 1 1    5   14    8 o  102.080   1.8289  105.973   2.8937  101.482   6.6716  107.014   3.2115  100.718   3.3120  103.443   1.5523 -2.724609 3.657752 
1 1 1    5   14    9 o  309.403   5.0590  994.023   22.985  908.036   56.017  1011.43   25.205  300.866   9.3093  317.940   3.9637 -17.07391 10.11799 
1 1 1    5   14   10 o  150.760   2.2057  229.633   5.8615  222.567   11.322  232.220   6.8511  149.146   3.7955  152.373   2.2481 -3.227036 4.411371 
1 1 1    5   14   11 o  144.352   1.9588   0.0000   0.0000  ?   ?   208.408   5.6550  ?   ?   144.352   1.9588      ?      ? 
1 1 1    5   14   12 o  253.858   4.4343  629.915   15.955  668.237   42.166  623.512   17.236  258.085   8.1690  249.630   3.4523 8.455200 8.868564 
1 1 1    5   14   13 o  150.924   2.2885  232.895   6.4871  212.963   11.053  243.370   8.0123  145.874   3.7885  155.974   2.5685 -10.10078 4.577057 
1 1 1    5   14   14 o  279.164   3.5745  767.046   16.738  805.661   35.490  756.000   18.981  283.479   6.2597  274.848   3.4531 8.631744 7.148913 
1 1 1    5   14   15 o  181.689   2.6198  326.330   8.6392  340.251   16.205  320.802   10.211  184.323   4.3957  179.054   2.8515 5.269379 5.239594 
1 1 1    5   14   16 o  379.020   4.7551  1440.75   31.116  1444.39   62.527  1439.55   35.873  378.980   8.2493  379.061   4.7319 -0.8087158E-01 9.510106 
1 1 1    5   14   17 o   87.766   1.9897   80.494   2.8979   71.012   5.9643   83.424   3.3156   84.211   3.5413   91.320   1.8154 -7.109566 3.979476 
1 1 1    5   14   18 o   94.538   1.8921   89.360   2.9401   89.618   6.3420   89.290   3.3182   94.600   3.3520   94.475   1.7561 0.1253662 3.784159 
1 1 1    5   14   19 o  133.695   2.0794  172.326   4.6563  191.228   10.022  167.123   5.2583  138.154   3.6272  129.237   2.0344 8.916260 4.158734 
1 1 1    5   14   20 o  212.881   2.9971   0.0000   0.0000  ?   ?   453.852   12.761  ?   ?   212.881   2.9971      ?      ? 
1 1 1    5   14   21 o  183.301   2.4949  330.558   7.5904  347.919   16.341  325.781   8.5712  186.200   4.3880  180.402   2.3756 5.798538 4.989786 
1 1 1    5   14   22 o  164.246   2.4246  269.032   7.3255  273.943   13.347  266.915   8.7633  165.237   4.0388  163.255   2.6839 1.981934 4.849296 
1 1 1    5   14   23 o   45.748   3.0139   22.667   2.3820   17.634   4.4510   24.686   2.8197   41.858   5.3168   49.639   2.8402 -7.781612 6.027836 
1 1 1    5   14   24 o   76.949   2.0755   57.283   2.7825   63.558   5.6513   55.276   3.1969   79.594   3.5501   74.303   2.1512 5.290939 4.150979 
1 1 1    5   14   25 o   85.502   1.9606   73.423   2.6510   73.001   6.0083   73.525   2.9541   85.292   3.5222   85.711   1.7233 -0.4182816 3.921185 
1 1 1    5   14   26 o   62.898   2.2451   39.313   2.1895   40.273   5.1284   39.100   2.4213   63.302   4.0508   62.494   1.9372 0.8084679 4.490141 
1 1 1    5   14   27 o   82.843   2.0786   69.374   2.7015   67.977   6.1628   69.707   3.0057   82.243   3.7467   83.442   1.8011 -1.199303 4.157103 
1 1 1    5   14   28 o  111.885   2.1090  125.913   4.2835  124.974   7.9332  126.300   5.0890  111.505   3.5573  112.266   2.2665 -0.7611465 4.218007 
1 1 1    5   14   29 o   35.781   3.8017   11.442   2.4860   17.021   4.8828   9.4901   2.8883   40.915   5.9669   30.646   4.7124 10.26908 7.603309 
1 1 1    5   14   30 o   36.061   3.1705   13.383   2.2031   12.258   3.5480   14.090   2.8107   34.742   5.1062   37.379   3.7597 -2.636189 6.341021 
1 1 1    5   14   31 o   70.212   2.0479   49.817   2.8508   42.025   4.0079   57.796   4.0558   64.599   3.1021   75.825   2.6744 -11.22552 4.095851 
1 1 1    5   14   32 o  103.634   1.7297  109.700   3.4496  101.627   5.5965  114.646   4.3807  100.420   2.7865  106.848   2.0500 -6.428329 3.459362 
1 1 1    5   14   33 o   29.605   3.6224   9.7154   1.8856   8.0028   3.3624   10.501   2.2775   27.072   6.3191   32.137   3.5433 -5.064882 7.244743 
1 1 1    5   14   34 o   43.035   3.8651   17.579   2.5040   22.522   6.3492   16.668   2.7249   45.629   6.9574   40.441   3.3689 5.188232 7.730107 
1 1 1    5   14   35 o   48.932   2.8481   24.631   2.5147   25.039   4.7114   24.468   2.9737   48.868   4.8206   48.996   3.0346 -0.1284218 5.696203 
1 1 1    5   14   36 o   20.510   5.7129   2.0756   4.0504  -5.3069   6.1382   7.7695   5.3907   15.477   7.3439   25.543   8.7531 -10.06598 11.42585 
1 1 1    5   14   37 o   35.309   5.4779   17.009   3.1121   11.664   7.2643   18.210   3.4442   29.065   10.142   41.554   4.1443 -12.48860 10.95570 
1 1 1    5   14   38 o   17.724   5.0383   2.7543   2.7808   1.4152   4.2076   3.7927   3.7053   16.599   7.1064   18.849   7.1440 -2.249706 10.07657 
1 1 1    5   15    0 o  393.308   6.9893  1535.75   46.669  1583.95   96.559  1521.06   53.309  396.941   12.188  389.676   6.8449 0.000000 0.000000 
1 1 1    5   15    1 o  303.127   4.0334  921.590   23.062  914.623   39.836  925.102   28.284  302.208   6.5908  304.045   4.6513 -1.836761 8.066802 
1 1 1    5   15    2 o  352.920   4.9205  1252.65   34.246  1215.79   52.620  1279.74   45.106  348.346   7.5528  357.494   6.3086 -9.147522 9.840908 
1 1 1    5   15    3 o  433.239   5.7241  1877.54   46.584  1892.00   81.430  1870.51   56.796  434.308   9.3747  432.170   6.5710 2.138123 11.44826 
1 1 1    5   15    4 o  330.544   4.4157  1083.37   27.109  1123.04   48.752  1065.62   32.617  334.798   7.2809  326.291   4.9981 8.506622 8.831310 
1 1 1    5   15    5 o  244.595   3.8127  598.497   18.645  583.693   25.936  614.329   26.821  241.468   5.3705  247.722   5.4135 -6.253723 7.625486 
1 1 1    5   15    6 o  480.586   6.3902  2278.44   56.567  2414.17  103.787  2221.08   67.468  490.333   10.583  470.839   7.1647 19.49417 12.78046 
1 1 1    5   15    7 o  447.368   5.8931  2017.16   50.081  1971.64   84.918  2041.44   62.014  443.298   9.5780  451.439   6.8684 -8.140625 11.78615 
1 1 1    5   15    8 o  329.155   4.1096  1099.37   23.805  1053.97   45.960  1116.02   27.829  324.348   7.0850  333.961   4.1665 -9.613525 8.219276 
1 1 1    5   15    9 o  347.686   5.8609  1210.27   30.149  1214.98   74.561  1209.34   32.965  347.771   10.720  347.601   4.7417 0.1701965 11.72177 
1 1 1    5   15   10 o  356.287   6.0962  1228.85   30.640  1337.75   81.915  1211.14   33.038  364.734   11.229  347.840   4.7490 16.89432 12.19233 
1 1 1    5   15   11 o  188.153   2.4354   0.0000   0.0000  ?   ?   354.121   9.1646  ?   ?   188.153   2.4354      ?      ? 
1 1 1    5   15   12 o  239.624   3.1456  585.447   13.854  547.593   24.732  602.757   16.724  233.819   5.2887  245.429   3.4072 -11.61015 6.291227 
1 1 1    5   15   13 o  262.833   3.4331  695.416   16.298  683.653   30.375  700.172   19.314  261.176   5.8150  264.491   3.6512 -3.315582 6.866279 
1 1 1    5   15   14 o  356.501   4.6002  1267.25   29.250  1292.30   56.145  1257.91   34.267  358.648   7.8273  354.355   4.8352 4.293579 9.200306 
1 1 1    5   15   15 o   88.081   2.0558   77.319   2.8240   78.146   6.5473   77.129   3.1302   88.351   3.7053   87.812   1.7823 0.5386658 4.111693 
1 1 1    5   15   16 o  210.678   2.8616  436.793   10.479  460.519   21.110  429.035   12.072  214.318   4.9250  207.037   2.9154 7.281204 5.723207 
1 1 1    5   15   17 o  216.411   3.7465  467.782   11.117  472.882   30.195  466.983   11.956  216.824   6.9631  215.998   2.7677 0.8264771 7.492990 
1 1 1    5   15   18 o   72.017   2.0157   49.077   2.1012   56.140   5.5116   47.876   2.2729   74.854   3.6816   69.179   1.6427 5.675407 4.031430 
1 1 1    5   15   19 o  107.216   1.8952  110.179   3.1188  122.848   7.5567  107.578   3.4240  110.735   3.4121  103.698   1.6510 7.037125 3.790500 
1 1 1    5   15   20 o   86.061   1.8602   72.192   2.6320   77.629   5.7721   70.765   2.9573   88.023   3.2788   84.098   1.7582 3.924294 3.720448 
1 1 1    5   15   21 o  190.524   2.5651  359.119   8.1833  372.751   17.341  355.214   9.2817  192.689   4.4998  188.360   2.4638 4.328659 5.130178 
1 1 1    5   15   22 o  143.151   2.1573  210.542   5.5552  193.254   10.233  217.764   6.6147  138.813   3.6861  147.488   2.2424 -8.675735 4.314574 
1 1 1    5   15   23 o  198.566   2.9683  393.487   11.381  405.739   18.849  386.458   14.277  200.873   4.6919  196.258   3.6373 4.614532 5.936664 
1 1 1    5   15   24 o   44.689   3.8514   20.260   2.2727   19.970   6.4010   20.301   2.4311   44.366   7.2138   45.011   2.7005 -0.6447182 7.702701 
1 1 1    5   15   25 o  163.887   2.5761  268.763   8.1499  272.847   13.457  266.398   10.242  164.788   4.0833  162.986   3.1419 1.801102 5.152119 
1 1 1    5   15   26 o  138.551   2.1353  196.636   5.0541  184.706   10.145  200.575   5.8290  135.580   3.7412  141.521   2.0594 -5.940918 4.270611 
1 1 1    5   15   27 o   88.817   2.1235   78.759   3.3019   79.939   6.5177   78.352   3.8297   89.193   3.6537   88.441   2.1651 0.7514267 4.246995 
1 1 1    5   15   28 o   65.810   2.5599   45.422   3.1136   38.392   5.3355   49.052   3.8341   61.701   4.3237   69.919   2.7419 -8.217468 5.119779 
1 1 1    5   15   29 o   76.801   2.2183   61.765   2.8606   54.698   5.7906   64.046   3.2901   73.661   3.9305   79.940   2.0578 -6.279182 4.436632 
1 1 1    5   15   30 o   67.207   1.9971   45.283   2.5989   46.012   4.2596   44.850   3.2801   67.589   3.1511   66.824   2.4543 0.7649231 3.994118 
1 1 1    5   15   31 o  132.151   1.9315  174.654   4.9806  180.512   8.0318  170.995   6.3486  133.857   3.0001  130.445   2.4334 3.411499 3.862957 
1 1 1    5   15   32 o   56.537   2.0989   31.919   2.2090   33.249   3.9566   31.317   2.6626   57.287   3.4534   55.787   2.3865 1.500187 4.197714 
1 1 1    5   15   33 o   16.670   4.5036   2.2158   2.0336   2.1427   3.3826   2.2572   2.5449   17.211   6.7510   16.129   5.9628 1.082735 9.007275 
1 1 1    5   15   34 o   27.127   4.8811   9.5612   2.4379   3.9410   5.9112   10.713   2.6761   22.052   8.8338   32.202   4.1551 -10.14990 9.762217 
1 1 1    5   15   35 o   29.838   4.4678   9.9993   2.3173   9.6648   4.6020   10.113   2.6821   28.554   7.8281   31.123   4.3088 -2.569645 8.935655 
1 1 1    5   15   36 o   38.354   5.4454   19.934   3.5702   12.047   6.9318   22.782   4.1651   30.246   9.9258   46.462   4.4822 -16.21564 10.89087 
1 1 1    5   15   37 o   26.868   5.8813   8.1110   2.9718   11.293   6.7080   7.3340   3.3148   28.802   9.7642   24.934   6.5587 3.867367 11.76252 
1 1 1    5   15   38 f   35.851   5.5778   18.004   3.5837   12.361   7.1172   19.920   4.1479   28.964   10.045   42.738   4.8527 -13.77454 11.15569 
1 1 1    5   16    0 o  171.560   3.3064  286.868   9.2390  309.435   20.476  281.099   10.353  175.561   5.8457  167.560   3.0917 0.000000 0.000000 
1 1 1    5   16    1 o  269.529   3.6190  729.301   18.399  720.708   31.748  733.647   22.577  268.286   5.9168  270.772   4.1690 -2.485718 7.238046 
1 1 1    5   16    2 o  357.154   5.0082  1273.70   34.859  1296.68   56.227  1259.36   44.428  359.690   7.8160  354.618   6.2642 5.071716 10.01650 
1 1 1    5   16    3 o  187.790   2.6476  352.365   9.2484  354.097   16.463  351.567   11.179  188.109   4.3760  187.471   2.9815 0.6382599 5.295209 
1 1 1    5   16    4 o  289.373   4.4660  838.590   25.846  836.761   36.710  840.388   36.394  289.058   6.3500  289.688   6.2816 -0.6303406 8.932010 
1 1 1    5   16    5 o  507.576   6.7221  2563.71   63.548  2642.50  113.517  2527.75   76.692  512.915   11.066  502.237   7.6351 10.67801 13.44421 
1 1 1    5   16    6 o  347.104   4.6067  1212.29   30.283  1189.27   51.727  1224.29   37.353  344.496   7.5076  349.713   5.3406 -5.217255 9.213361 
1 1 1    5   16    7 o  339.122   4.5225  1146.78   28.668  1166.29   50.708  1137.62   34.755  341.136   7.4322  337.109   5.1548 4.027618 9.044912 
1 1 1    5   16    8 o  325.056   5.5450  1084.27   29.727  1015.47   62.686  1104.23   33.765  317.998   9.8564  332.114   5.0833 -14.11636 11.09006 
1 1 1    5   16    9 o  322.850   4.2032  1023.45   23.725  1086.68   47.453  1002.38   27.395  329.239   7.2064  316.462   4.3283 12.77652 8.406340 
1 1 1    5   16   10 o  249.915   3.2272  619.626   13.629  635.850   28.436  614.788   15.529  251.946   5.6433  247.884   3.1323 4.061829 6.454354 
1 1 1    5   16   11 o  281.561   4.7925  808.478   20.361  774.388   48.548  815.754   22.429  277.640   8.7430  285.482   3.9283 -7.841370 9.584935 
1 1 1    5   16   12 o  155.011   2.2954  247.861   6.3564  223.785   11.791  257.724   7.5469  149.514   3.9432  160.507   2.3509 -10.99281 4.590855 
1 1 1    5   16   13 o  231.935   3.0918  542.922   12.931  529.006   24.111  548.541   15.321  229.757   5.2470  234.113   3.2721 -4.355637 6.183622 
1 1 1    5   16   14 o  148.757   2.9622  223.324   6.7382  218.952   15.897  224.282   7.4396  147.792   5.3782  149.722   2.4845 -1.930283 5.924309 
1 1 1    5   16   15 f  180.525   3.4098  291.910   7.7964  373.957   24.568  282.723   8.2213  192.960   6.3661  168.090   2.4455 24.87010 6.819681 
1 1 1    5   16   16 o  294.728   4.2059  859.480   23.781  917.185   40.296  828.643   29.458  302.046   6.6705  287.410   5.1247 14.63666 8.411797 
1 1 1    5   16   17 o  136.373   1.9032   0.0000   0.0000  ?   ?   186.071   5.1908  ?   ?   136.373   1.9032      ?      ? 
1 1 1    5   16   18 o  149.559   2.2189  221.586   5.7442  228.883   11.589  219.209   6.6138  151.117   3.8343  148.000   2.2344 3.117126 4.437852 
1 1 1    5   16   19 o   95.985   1.8808   91.500   2.8113   93.439   6.5461   91.062   3.1130   96.566   3.3895   95.404   1.6315 1.161697 3.761672 
1 1 1    5   16   20 o   80.056   1.9506   62.000   2.3361   67.509   5.8143   60.940   2.5511   82.067   3.5424   78.044   1.6344 4.022781 3.901274 
1 1 1    5   16   21 o  183.952   2.5772  332.316   8.1793  353.264   16.692  325.697   9.3829  187.562   4.4498  180.342   2.6014 7.219559 5.154422 
1 1 1    5   16   22 o  175.382   2.4812  308.102   7.6904  309.423   14.922  307.623   8.9740  175.514   4.2510  175.250   2.5603 0.2633209 4.962475 
1 1 1    5   16   23 o   90.289   2.0717   80.144   3.2752   84.958   6.5326   78.527   3.7853   92.017   3.5497   88.561   2.1371 3.456123 4.143359 
1 1 1    5   16   24 o   64.468   2.9990   41.884   2.3443   41.629   7.3027   41.913   2.4753   64.230   5.6848   64.707   1.9127 -0.4772263 5.997921 
1 1 1    5   16   25 o  132.082   2.1504  166.617   4.6997  190.055   10.351  160.531   5.2747  137.551   3.7627  126.613   2.0830 10.93755 4.300817 
1 1 1    5   16   26 o  109.437   2.0128  125.780   3.6842  109.730   7.4720  130.935   4.2347  104.516   3.5746  114.357   1.8515 -9.841278 4.025630 
1 1 1    5   16   27 o   94.525   2.1621   92.943   3.6619   82.239   6.7169   97.469   4.3681   90.425   3.7141   98.625   2.2145 -8.200218 4.324178 
1 1 1    5   16   28 o   87.212   2.0145   0.0000   0.0000  ?   ?    76.207   3.5137  ?   ?    87.212   2.0145      ?      ? 
1 1 1    5   16   29 o  124.679   2.1715  150.262   4.5374  167.616   9.7616  145.479   5.1246  128.909   3.7862  120.450   2.1273 8.458748 4.342923 
1 1 1    5   16   30 o   98.929   2.0198   97.892   3.7087   99.969   6.6504   96.954   4.4679   99.578   3.3393   98.279   2.2731 1.299255 4.039515 
1 1 1    5   16   31 o   83.534   1.8439   69.797   2.9891   72.114   4.8907   68.416   3.7765   84.569   2.8916   82.499   2.2888 2.069550 3.687769 
1 1 1    5   16   32 o   58.788   2.3597   33.439   2.5606   39.305   4.7782   31.076   3.0329   62.100   3.8472   55.477   2.7335 6.622860 4.719433 
1 1 1    5   16   33 o   59.620   2.7976   36.491   3.2997   36.284   5.0387   36.646   4.3662   59.359   4.2443   59.881   3.6458 -0.5223007 5.595125 
1 1 1    5   16   34 o   63.344   3.1744   42.323   2.9827   40.810   7.2003   42.637   3.2771   61.807   5.8249   64.881   2.5255 -3.074455 6.348781 
1 1 1    5   16   35 o   22.159   5.0988   5.9491   2.5023   0.9758   6.2776   6.8886   2.7284   19.463   8.5094   24.855   5.6199 -5.391420 10.19770 
1 1 1    5   16   36 o   31.145   5.9511   11.364   3.4041   14.298   6.9254   10.430   3.9089   32.470   9.8265   29.819   6.7158 2.651072 11.90221 
1 1 1    5   16   37 o   23.218   5.9128   5.9529   2.9815   8.2107   6.8167   5.4188   3.3155   25.067   9.6344   21.369   6.8572 3.698090 11.82555 
1 1 1    5   16   38 o   31.779   5.5119   14.851   3.5615   8.6839   6.9126   17.080   4.1555   24.582   9.6490   38.975   5.3310 -14.39243 11.02376 
1 1 1    5   17    0 o  149.211   3.1230  225.897   7.7381  218.632   16.242  228.030   8.8011  147.512   5.5223  150.910   2.9184 0.000000 0.000000 
1 1 1    5   17    1 o  292.597   3.9201  862.506   21.742  840.009   37.003  874.367   26.869  289.610   6.3885  295.584   4.5451 -5.973938 7.840284 
1 1 1    5   17    2 o  259.374   3.7149  673.551   18.836  672.935   29.987  673.953   24.207  259.247   5.7834  259.500   4.6642 -0.2527466 7.429844 
1 1 1    5   17    3 o  524.187   6.9721  2714.65   67.456  2870.22  123.238  2648.10   80.602  534.383   11.531  513.991   7.8408 20.39166 13.94417 
1 1 1    5   17    4 o  455.060   6.3365  2079.87   56.573  2064.57   88.936  2090.26   73.320  453.510   9.8053  456.609   8.0287 -3.099182 12.67298 
1 1 1    5   17    5 f  104.996   2.1764  111.875   3.9466  107.131   7.8396  113.485   4.5676  103.473   3.7882  106.519   2.1440 -3.046211 4.352880 
1 1 1    5   17    6 o  281.088   3.7792  796.760   20.141  773.155   34.225  809.265   24.911  277.822   6.1596  284.354   4.3804 -6.532410 7.558302 
1 1 1    5   17    7 o  326.511   4.3755  1062.26   26.637  1084.09   47.380  1052.17   32.209  328.843   7.2041  324.178   4.9679 4.665253 8.750924 
1 1 1    5   17    8 o  243.228   4.2866  600.075   16.756  580.439   36.916  605.170   18.805  240.550   7.6733  245.907   3.8236 -5.357620 8.573188 
1 1 1    5   17    9 o  118.946   2.1160  134.337   3.9335  153.314   9.3620  130.269   4.3346  123.769   3.7821  114.124   1.8991 9.645172 4.232071 
1 1 1    5   17   10 o  233.717   2.9774   0.0000   0.0000  ?   ?   546.547   13.918  ?   ?   233.717   2.9774      ?      ? 
1 1 1    5   17   11 o  253.546   4.4689  652.103   18.138  632.428   40.190  657.135   20.325  250.894   8.0094  256.199   3.9667 -5.305374 8.937866 
1 1 1    5   17   12 o  144.551   2.1815  214.360   5.2335  199.704   10.930  218.719   5.9614  141.234   3.8694  147.868   2.0158 -6.634216 4.362998 
1 1 1    5   17   13 o  264.745   3.4783  698.378   16.335  711.086   31.622  693.753   19.078  266.250   5.9384  263.240   3.6237 3.009583 6.956681 
1 1 1    5   17   14 o  258.317   3.4005  671.025   15.830  664.235   29.661  673.729   18.719  257.257   5.7648  259.377   3.6084 -2.119690 6.801017 
1 1 1    5   17   15 o  372.200   4.8306  1374.00   31.732  1434.14   62.258  1352.89   36.882  377.145   8.2539  367.255   5.0212 9.889954 9.661247 
1 1 1    5   17   16 f  272.090   4.8381  721.752   20.043  782.062   48.669  709.435   21.994  278.150   8.7488  266.030   4.1338 12.11914 9.676249 
1 1 1    5   17   17 o  125.711   2.0014  159.001   4.0699  156.909   8.9357  159.548   4.5717  125.141   3.5702  126.281   1.8101 -1.139603 4.002894 
1 1 1    5   17   18 o  144.710   2.3620  211.141   6.6055  204.578   10.751  215.121   8.3721  142.854   3.7629  146.565   2.8561 -3.711563 4.724058 
1 1 1    5   17   19 f   80.645   2.6670   61.808   2.6551   69.637   8.3642   60.931   2.7999   83.254   5.0233   78.035   1.7940 5.219421 5.333994 
1 1 1    5   17   20 o  119.993   2.6438  144.915   4.4356  143.687   11.715  145.121   4.7924  119.570   4.8988  120.416   1.9899 -0.8459702 5.287509 
1 1 1    5   17   21 o   58.837   2.4304   34.700   2.0463   34.736   5.2684   34.694   2.2206   58.797   4.4802   58.877   1.8858 -0.7947922E-01 4.860896 
1 1 1    5   17   22 o   43.839   3.2657   20.944   1.8176   17.279   5.1166   21.473   1.9444   41.365   6.1848   46.313   2.0992 -4.948208 6.531315 
1 1 1    5   17   23 o  109.332   2.0703  120.017   4.0843  119.371   7.6460  120.275   4.8314  109.069   3.5051  109.595   2.2042 -0.5262451 4.140564 
1 1 1    5   17   24 o  119.509   2.0755  146.660   4.0544  137.177   8.6530  149.328   4.5894  116.883   3.7016  122.135   1.8788 -5.252182 4.151092 
1 1 1    5   17   25 o  151.244   2.3251  221.168   5.9007  245.343   12.661  214.460   6.6693  156.179   4.0533  146.310   2.2792 9.869461 4.650187 
1 1 1    5   17   26 o   52.723   2.7996   28.724   2.1272   26.865   5.3311   29.076   2.3199   51.570   5.1687   53.875   2.1531 -2.305126 5.599251 
1 1 1    5   17   27 o   18.398   4.6096   3.2728   1.9153  -1.8447   5.3033   4.0404   2.0539   17.170   7.6379   19.626   5.1629 -2.456099 9.219208 
1 1 1    5   17   28 o   82.276   1.8593   0.0000   0.0000  ?   ?    67.818   3.0596  ?   ?    82.276   1.8593      ?      ? 
1 1 1    5   17   29 o   39.555   5.1931   20.913   2.2123   11.389   7.2259   21.898   2.3239   32.420   10.084   46.689   2.4887 -14.26897 10.38622 
1 1 1    5   17   30 o  123.457   1.8929  154.211   4.6063  147.891   7.0636  158.887   6.0760  121.174   2.9146  125.739   2.4161 -4.565132 3.785861 
1 1 1    5   17   31 o   76.521   1.8728   58.137   2.7938   62.835   4.5584   55.310   3.5357   78.905   2.8885   74.138   2.3845 4.766739 3.745607 
1 1 1    5   17   32 o   26.898   3.9356   7.5099   1.9354   8.7849   3.4542   6.9265   2.3366   28.293   6.2702   25.502   4.7581 2.790905 7.871150 
1 1 1    5   17   33 o   85.994   2.0887   75.987   3.0906   73.551   6.1699   76.802   3.5709   84.698   3.6423   87.290   2.0454 -2.591248 4.177328 
1 1 1    5   17   34 o   36.919   4.7703   13.708   2.5326   17.886   6.5481   12.973   2.7464   38.440   8.7164   35.399   3.8792 3.041454 9.540601 
1 1 1    5   17   35 f   42.354   5.0132   22.884   3.0545   16.658   6.8422   24.434   3.4136   36.079   9.3921   48.630   3.5097 -12.55115 10.02645 
1 1 1    5   17   36 o   26.742   6.0150   9.1163   3.4264   8.3002   6.9509   9.3782   3.9382   25.532   9.7532   27.953   7.0426 -2.421658 12.03002 
1 1 1    5   17   37 o   27.389   5.9328   10.499   3.6414   7.1364   6.9254   11.785   4.2809   23.743   9.5406   31.035   7.0548 -7.291496 11.86568 
1 1 1    5   18    0 o  374.292   7.0453  1416.53   50.214  1374.84   84.217  1439.52   62.548  369.729   11.413  378.854   8.2637 0.000000 0.000000 
1 1 1    5   18    1 o  404.867   5.3841  1632.58   40.667  1673.44   72.327  1613.70   49.177  408.362   8.8558  401.372   6.1261 6.989960 10.76821 
1 1 1    5   18    2 o  209.881   3.1158  440.952   12.742  440.617   20.472  441.164   16.280  209.795   4.8790  209.967   3.8767 -0.1719818 6.231640 
1 1 1    5   18    3 f  284.667   4.0609  797.698   22.092  858.065   37.831  766.462   27.213  292.641   6.4638  276.694   4.9176 15.94705 8.121783 
1 1 1    5   18    4 f  152.811   2.5262  233.541   7.4200  234.074   12.342  233.239   9.2855  152.934   4.0350  152.687   3.0407 0.2470093 5.052468 
1 1 1    5   18    5 o  103.588   2.2472  107.128   3.9460  107.802   8.1579  106.922   4.5085  103.786   3.9302  103.390   2.1804 0.3961258 4.494452 
1 1 1    5   18    6 o  162.031   2.4612  268.190   7.4985  246.162   12.761  279.806   9.2672  156.824   4.0686  167.239   2.7707 -10.41469 4.922364 
1 1 1    5   18    7 o  224.172   4.0394  498.821   14.100  510.994   32.856  496.073   15.610  225.698   7.2786  222.646   3.5056 3.052094 8.078854 
1 1 1    5   18    8 o  118.191   2.2141  141.816   4.6190  135.434   8.8686  144.191   5.4107  116.322   3.8121  120.060   2.2533 -3.738060 4.428273 
1 1 1    5   18    9 o  147.275   2.3588  215.010   6.2248  221.705   11.895  212.485   7.3048  148.813   3.9967  145.736   2.5062 3.076782 4.717503 
1 1 1    5   18   10 o  241.719   3.0619   0.0000   0.0000  ?   ?   584.705   14.802  ?   ?   241.719   3.0619      ?      ? 
1 1 1    5   18   11 o  438.931   7.3836  1961.70   48.741  1915.83  117.085  1971.32   53.607  434.522   13.473  443.341   6.0458 -8.818939 14.76725 
1 1 1    5   18   12 o  303.945   3.9431  931.607   21.690  914.821   40.271  938.467   25.743  301.809   6.6715  306.082   4.2052 -4.272522 7.886241 
1 1 1    5   18   13 o  246.595   3.3487  620.068   15.872  569.791   25.770  650.797   20.147  238.309   5.4069  254.882   3.9523 -16.57321 6.697446 
1 1 1    5   18   14 o   73.215   2.2382   51.926   2.3808   56.245   6.1373   51.161   2.5831   74.918   4.0960   71.512   1.8060 3.405579 4.476493 
1 1 1    5   18   15 o  155.687   2.3023  243.498   6.2198  241.248   12.373  244.259   7.1950  155.145   3.9875  156.229   2.3027 -1.083359 4.604606 
1 1 1    5   18   16 o   82.149   2.6202   64.963   2.6907   71.108   8.3002   64.241   2.8443   84.167   4.9308   80.131   1.7748 4.036102 5.240479 
1 1 1    5   18   17 o  125.686   2.1213  158.593   4.8006  157.359   9.0147  159.081   5.6716  125.301   3.5972  126.071   2.2494 -0.7705383 4.242609 
1 1 1    5   18   18 o  150.862   2.2511  226.931   5.8250  230.144   11.857  225.908   6.6876  151.491   3.9134  150.234   2.2257 1.256866 4.502105 
1 1 1    5   18   19 o  123.080   2.0199  149.833   3.9311  154.877   8.9983  148.643   4.3703  124.281   3.6201  121.879   1.7929 2.402069 4.039779 
1 1 1    5   18   20 o  170.470   2.4484  285.831   7.1862  302.406   14.694  280.621   8.2388  173.540   4.2336  167.400   2.4608 6.139496 4.896780 
1 1 1    5   18   21 o  100.055   2.0460  103.207   3.3787   95.223   7.0903  105.552   3.8430   97.418   3.6391  102.693   1.8711 -5.274727 4.091970 
1 1 1    5   18   22 o   52.768   2.7962   26.847   2.1508   29.634   5.5418   26.352   2.3337   54.238   5.1088   51.297   2.2747 2.940910 5.592325 
1 1 1    5   18   23 o   93.355   2.7644   86.704   3.3038   88.629   9.7454   86.454   3.5117   93.778   5.1960   92.933   1.8894 0.8450089 5.528871 
1 1 1    5   18   24 o   99.485   2.7567   97.293   3.2356  102.250   10.538   96.777   3.3998  100.645   5.2354   98.325   1.7289 2.319862 5.513476 
1 1 1    5   18   25 o   57.720   2.9499   37.176   2.4433   28.393   5.8214   39.054   2.6919   52.999   5.4919   62.441   2.1555 -9.441578 5.899802 
1 1 1    5   18   26 o  106.020   2.1403  116.671   3.5652  106.716   7.9712  119.160   3.9861  102.961   3.8710  109.079   1.8272 -6.118767 4.280529 
1 1 1    5   18   27 o  143.708   3.0086  212.907   6.2128  201.878   15.667  214.965   6.7676  140.995   5.5558  146.421   2.3110 -5.425537 6.017292 
1 1 1    5   18   28 o   74.732   3.2064   54.060   2.8829   59.911   9.2786   53.435   3.0330   76.469   6.0669   72.994   2.0775 3.474251 6.412782 
1 1 1    5   18   29 o   46.230   4.6308   24.133   2.2266   20.284   7.4561   24.510   2.3331   43.056   8.9555   49.404   2.3612 -6.347935 9.261507 
1 1 1    5   18   30 o   54.745   2.4494   30.389   2.6450   30.019   4.0786   30.658   3.4748   54.400   3.7487   55.090   3.1537 -0.6897545 4.898845 
1 1 1    5   18   31 o   78.620   1.8996   62.894   2.8889   60.450   4.6770   64.401   3.6734   77.274   3.0262   79.966   2.2968 -2.692711 3.799143 
1 1 1    5   18   32 o   24.338   4.6259   5.9096   2.0442   8.0762   4.2013   5.2376   2.3398   26.736   7.5348   21.941   5.3687 4.794521 9.251783 
1 1 1    5   18   33 o   21.324   5.2685   3.9767   2.6320   7.4475   4.7842   2.4704   3.1518   25.491   8.2430   17.158   6.5638 8.332104 10.53710 
1 1 1    5   18   34 o   35.390   5.1860   15.465   2.5799   12.687   6.7591   15.939   2.7913   31.468   9.7455   39.313   3.5501 -7.845144 10.37198 
1 1 1    5   18   35 o   34.855   5.4909   13.835   3.0049   15.974   7.2131   13.386   3.3054   34.286   9.9416   35.423   4.6655 -1.137165 10.98188 
1 1 1    5   18   36 o   23.406   6.1100   5.9073   3.3075   9.1187   6.9382   4.9628   3.7625   26.094   9.8057   20.718   7.2920 5.375664 12.21992 
1 1 1    5   18   37 o   17.096   5.4196   0.8111   3.4981   0.0070   6.9190   1.0872   4.0545   18.272   8.3603   15.921   6.8988 2.351145 10.83921 
1 1 1    5   19    0 o  406.977   7.6905  1659.33   58.621  1682.42  102.825  1648.20   71.352  408.696   12.606  405.258   8.8125 0.000000 0.000000 
1 1 1    5   19    1 o  507.242   7.0340  2601.60   70.937  2403.07  103.433  2777.91   97.472  488.685   10.583  525.799   9.2689 -37.11374 14.06795 
1 1 1    5   19    2 o  324.582   4.5832  1053.93   29.007  1065.54   46.640  1046.61   37.043  325.952   7.1544  323.212   5.7305 2.740173 9.166485 
1 1 1    5   19    3 o  252.053   3.4574  633.571   16.220  643.361   28.911  629.074   19.595  253.405   5.7044  250.702   3.9080 2.703400 6.914730 
1 1 1    5   19    4 o  291.011   4.1335  853.910   23.786  809.904   35.930  888.242   31.736  284.244   6.3204  297.777   5.3288 -13.53342 8.266985 
1 1 1    5   19    5 o  287.692   3.8734  834.971   21.118  811.150   35.930  847.543   26.102  284.445   6.3158  290.939   4.4858 -6.493805 7.746778 
1 1 1    5   19    6 o  245.033   4.3018  619.398   17.349  571.167   36.539  633.436   19.713  238.515   7.6597  251.550   3.9182 -13.03499 8.603657 
1 1 1    5   19    7 o  224.516   3.0975  511.679   13.277  480.941   22.038  529.193   16.635  219.100   5.0292  229.932   3.6173 -10.83118 6.195032 
1 1 1    5   19    8 o  228.502   3.1754  519.977   13.446  530.833   24.193  515.125   16.174  230.152   5.2560  226.852   3.5649 3.300064 6.350893 
1 1 1    5   19    9 o  239.431   3.3233  563.237   14.510  601.122   27.144  548.081   17.168  244.876   5.5423  233.985   3.6687 10.89140 6.646572 
1 1 1    5   19   10 o  274.666   4.7568  751.680   18.984  766.075   48.171  749.033   20.655  275.825   8.7321  273.507   3.7760 2.317993 9.513560 
1 1 1    5   19   11 o  227.964   4.0928  523.976   14.712  517.644   33.405  525.499   16.387  226.849   7.3629  229.078   3.5766 -2.229034 8.185659 
1 1 1    5   19   12 o  229.797   3.1714  529.589   13.585  528.537   24.040  530.083   16.466  229.531   5.2368  230.063   3.5785 -0.5316925 6.342715 
1 1 1    5   19   13 o  172.149   2.5335  299.110   8.1271  290.621   14.294  303.165   9.8793  170.275   4.1974  174.023   2.8385 -3.747299 5.067045 
1 1 1    5   19   14 o  145.047   2.2291  211.410   5.5759  209.266   11.193  212.117   6.4307  144.503   3.8728  145.591   2.2085 -1.087967 4.458251 
1 1 1    5   19   15 o  167.093   3.2398  270.432   7.9867  294.728   20.220  265.940   8.6937  171.202   5.9053  162.984   2.6670 8.217056 6.479592 
1 1 1    5   19   16 o  117.191   2.0514  134.564   3.9245  142.729   8.6621  132.456   4.4022  119.330   3.6295  115.052   1.9131 4.278084 4.102820 
1 1 1    5   19   17 o   54.846   2.6708   31.523   1.9114   28.388   5.3428   31.983   2.0468   53.156   5.0256   56.537   1.8102 -3.380779 5.341673 
1 1 1    5   19   18 o   81.285   2.0784   67.922   2.4520   63.692   6.1041   68.736   2.6775   79.686   3.8301   82.885   1.6152 -3.199043 4.156719 
1 1 1    5   19   19 o   99.329   2.0327   92.369   3.1350  109.374   7.5850   88.866   3.4428  104.424   3.6318   94.233   1.8267 10.19165 4.065362 
1 1 1    5   19   20 o   97.249   2.0824   99.518   3.2898   86.685   6.9458  103.229   3.7354   92.940   3.7367  101.558   1.8390 -8.617722 4.164729 
1 1 1    5   19   21 o  134.673   2.2017  185.747   5.1270  174.096   10.104  189.788   5.9499  131.674   3.8367  137.673   2.1609 -5.999451 4.403409 
1 1 1    5   19   22 o  100.952   2.1339  103.409   3.4843  100.082   7.6105  104.291   3.9192   99.835   3.8115  102.070   1.9199 -2.234955 4.267757 
1 1 1    5   19   23 o   49.958   3.1760   24.950   2.2712   25.378   5.8619   24.874   2.4636   50.092   5.8512   49.824   2.4723 0.2684364 6.352038 
1 1 1    5   19   24 o  170.884   3.3959  293.086   8.0141  296.199   21.550  292.586   8.6333  170.908   6.3045  170.859   2.5264 0.4936218E-01 6.791885 
1 1 1    5   19   25 f   64.032   2.5477   40.516   2.2923   42.236   6.0891   40.232   2.4743   64.687   4.7066   63.377   1.9520 1.309509 5.095313 
1 1 1    5   19   26 o   82.089   2.2469   66.703   2.7529   69.232   6.7864   66.205   3.0119   82.878   4.0942   81.301   1.8523 1.577103 4.493748 
1 1 1    5   19   27 o  105.440   2.1628  111.609   3.5238  112.046   8.2439  111.512   3.8978  105.385   3.9113  105.495   1.8474 -0.1098633 4.325648 
1 1 1    5   19   28 o   58.056   3.9342   33.940   2.7628   35.126   8.6647   33.806   2.9150   58.102   7.4564   58.010   2.5125 0.9286118E-01 7.868341 
1 1 1    5   19   29 o   69.379   3.2232   51.761   2.5621   45.766   8.2043   52.409   2.6970   66.481   6.1704   72.277   1.8657 -5.796387 6.446352 
1 1 1    5   19   30 o   77.441   2.4274   61.920   3.4219   58.004   6.2017   63.634   4.1030   75.419   4.1115   79.462   2.5817 -4.043083 4.854840 
1 1 1    5   19   31 o   27.353   4.6288   7.4564   2.0928   9.7223   4.7675   6.9156   2.3292   29.233   7.9470   25.474   4.7485 3.758886 9.257597 
1 1 1    5   19   32 o   47.364   2.9247   22.158   2.2884   25.051   5.0139   21.397   2.5719   48.819   5.1352   45.909   2.8011 2.909832 5.849471 
1 1 1    5   19   33 o   35.305   4.3836   14.235   2.4791   12.912   5.1689   14.630   2.8252   32.986   7.9226   37.624   3.7545 -4.637733 8.767241 
1 1 1    5   19   34 o   28.810   5.6574   0.0000   0.0000  ?   ?    9.2631   3.1436  ?   ?    28.810   5.6574      ?      ? 
1 1 1    5   19   35 o   20.810   5.7100   4.3582   2.9179   4.3055   6.8167   4.3701   3.2287   21.897   9.1950   19.722   6.7727 2.174936 11.42001 
1 1 1    5   19   36 o   24.836   5.9389   8.1258   3.3565   6.7399   7.0021   8.5392   3.8246   23.402   9.5167   26.269   7.1073 -2.866783 11.87779 
1 1 1    5   20    0 o  158.078   3.4178  256.682   9.8522  236.025   17.662  266.013   11.871  153.216   5.7817  162.939   3.6467 0.000000 0.000000 
1 1 1    5   20    1 o  149.220   2.7637  223.058   8.2419  214.446   11.706  231.524   11.606  146.358   3.9990  152.082   3.8159 -5.723892 5.527443 
1 1 1    5   20    2 o  222.605   3.1102  502.077   13.167  476.840   22.103  515.959   16.393  218.167   5.0656  227.042   3.6102 -8.874451 6.220416 
1 1 1    5   20    3 o  250.474   3.4284  632.063   16.210  617.424   27.843  639.569   19.937  248.195   5.6091  252.753   3.9440 -4.558655 6.856872 
1 1 1    5   20    4 f  143.831   2.5045  206.929   6.8481  207.526   11.671  206.616   8.4569  143.968   4.0535  143.694   2.9427 0.2738495 5.008971 
1 1 1    5   20    5 o  253.154   3.4614  646.047   16.535  629.899   28.406  654.324   20.336  250.666   5.6661  255.641   3.9775 -4.974594 6.922781 
1 1 1    5   20    6 o  209.768   3.9238  413.067   11.875  482.666   31.417  401.466   12.827  219.252   7.1645  200.285   3.2022 18.96721 7.847561 
1 1 1    5   20    7 o  156.130   2.4372  238.275   6.7707  256.562   13.219  231.772   7.8831  160.062   4.1294  152.198   2.5898 7.864197 4.874332 
1 1 1    5   20    8 o  207.317   3.0776  432.008   12.472  423.651   19.761  437.542   16.080  205.605   4.8055  209.029   3.8463 -3.424896 6.155288 
1 1 1    5   20    9 o  109.519   2.2010   0.0000   0.0000  ?   ?   120.007   4.8210  ?   ?   109.519   2.2010      ?      ? 
1 1 1    5   20   10 o  189.982   3.5522  369.353   10.728  349.849   23.846  374.302   12.012  186.603   6.3894  193.361   3.1061 -6.758102 7.104368 
1 1 1    5   20   11 o  305.377   4.1994   0.0000   0.0000  ?   ?   934.645   25.648  ?   ?   305.377   4.1994      ?      ? 
1 1 1    5   20   12 o  211.870   3.1368  443.713   12.693  471.547   21.708  429.253   15.646  216.766   5.0072  206.975   3.7797 9.791656 6.273664 
1 1 1    5   20   13 o  253.147   3.2504  649.071   14.276  630.326   28.251  655.500   16.544  250.468   5.6397  255.827   3.2335 -5.359604 6.500893 
1 1 1    5   20   14 o  156.276   2.2673  242.282   5.7917  248.745   12.660  240.571   6.5133  157.505   4.0188  155.047   2.1004 2.458466 4.534594 
1 1 1    5   20   15 o  219.837   4.3591  482.292   17.719  497.885   32.075  475.444   21.257  222.093   7.2212  217.580   4.8850 4.513489 8.718258 
1 1 1    5   20   16 o   90.214   2.0036   77.080   2.5904   88.003   6.8745   75.272   2.7966   93.691   3.6687   86.738   1.6121 6.952095 4.007270 
1 1 1    5   20   17 o  208.296   2.7748  434.855   9.7844  436.049   20.238  434.491   11.178  208.304   4.8577  208.288   2.6832 0.1661682E-01 5.549531 
1 1 1    5   20   18 o  165.230   2.4047  270.971   6.8831  279.297   13.859  268.244   7.9303  166.789   4.1547  163.671   2.4226 3.118347 4.809397 
1 1 1    5   20   19 o  138.698   2.2122  192.293   5.2176  193.906   10.739  191.794   5.9696  138.987   3.8632  138.408   2.1565 0.5790100 4.424375 
1 1 1    5   20   20 o   80.674   2.2873   69.215   2.6078   59.792   6.5593   70.984   2.8421   77.130   4.2521   84.219   1.6873 -7.088425 4.574626 
1 1 1    5   20   21 o  138.575   3.0054  186.508   5.0627  201.367   16.050  184.866   5.3351  141.259   5.6812  135.891   1.9630 5.367676 6.010794 
1 1 1    5   20   22 o  145.566   3.0268  218.107   5.7702  206.610   16.255  219.765   6.1721  142.991   5.6839  148.140   2.0832 -5.148849 6.053677 
1 1 1    5   20   23 o   76.133   2.3218   57.434   2.5056   59.255   6.5727   57.124   2.7102   76.728   4.2831   75.537   1.7940 1.190910 4.643605 
1 1 1    5   20   24 o  119.384   2.1628  136.754   4.1926  154.040   9.4484  132.516   4.6785  123.749   3.8176  115.020   2.0338 8.729744 4.325514 
1 1 1    5   20   25 o   69.851   2.4015   48.000   2.4781   50.631   6.2114   47.501   2.7025   70.843   4.3839   68.860   1.9623 1.982224 4.803051 
1 1 1    5   20   26 o   92.353   2.2194   85.243   3.2887   86.596   7.3459   84.903   3.6778   92.663   3.9638   92.043   1.9979 0.6193542 4.438838 
1 1 1    5   20   27 o   51.137   3.3189   28.588   2.2400   23.903   6.0274   29.339   2.4128   48.207   6.2516   54.067   2.2313 -5.860542 6.637877 
1 1 1    5   20   28 o   33.152   5.4316   14.307   2.4521   6.7847   7.7055   15.155   2.5865   27.554   10.338   38.751   3.3374 -11.19683 10.86323 
1 1 1    5   20   29 o   37.723   4.1197   13.807   2.0004   16.624   5.7913   13.425   2.1316   38.973   7.7039   36.473   2.9221 2.500179 8.239479 
1 1 1    5   20   30 o   46.364   2.6585   22.194   2.3281   21.145   3.9579   22.749   2.8788   45.353   4.3634   47.375   3.0383 -2.021954 5.316963 
1 1 1    5   20   31 o   34.676   3.1765   12.492   1.9990   12.359   3.6828   12.548   2.3801   34.287   5.3705   35.065   3.3937 -0.7783051 6.352957 
1 1 1    5   20   32 o   34.067   4.3250   14.542   2.1028   9.9565   4.8990   15.578   2.3282   29.035   8.1215   39.099   2.9774 -10.06348 8.650051 
1 1 1    5   20   33 o   47.578   3.1600   22.989   2.5695   25.355   5.3208   22.270   2.9344   48.545   5.4803   46.611   3.1477 1.933678 6.319930 
1 1 1    5   20   34 o   38.400   4.2685   0.0000   0.0000  ?   ?    15.589   3.2783  ?   ?    38.400   4.2685      ?      ? 
1 1 1    5   20   35 o   22.072   5.7439   5.5892   2.9092   5.0159   7.0277   5.7078   3.1959   22.262   9.3417   21.881   6.6861 0.3813782 11.48783 
1 1 1    5   20   36 o   46.770   5.3730   30.721   3.8821   19.868   7.5009   34.692   4.5371   36.559   9.9813   56.982   3.9811 -20.42311 10.74594 
1 1 1    5   21    0 o  169.366   3.7841   0.0000   0.0000  ?   ?   287.442   12.804  ?   ?   169.366   3.7841 0.000000 0.000000 
1 1 1    5   21    1 o  167.783   2.6722  281.032   8.7069  285.176   14.165  278.516   11.038  168.752   4.1970  166.814   3.3086 1.937378 5.344302 
1 1 1    5   21    2 o  156.356   2.4763  251.219   7.2989  224.303   12.256  266.012   9.0859  149.665   4.0944  163.047   2.7863 -13.38177 4.952518 
1 1 1    5   21    3 o  135.793   2.3525  190.531   5.9130  168.253   10.252  201.635   7.2381  129.627   3.9546  141.960   2.5494 -12.33215 4.705077 
1 1 1    5   21    4 o  218.687   4.0367   0.0000   0.0000  ?   ?   478.930   17.655  ?   ?   218.687   4.0367      ?      ? 
1 1 1    5   21    5 o  362.093   6.3637  1279.16   35.104  1387.63   85.176  1256.97   38.529  370.153   11.506  354.032   5.4414 16.12070 12.72740 
1 1 1    5   21    6 o   72.589   2.6390   52.663   2.8979   52.933   6.9747   52.607   3.1859   72.666   4.7991   72.512   2.1968 0.1543732 5.278019 
1 1 1    5   21    7 o  133.144   2.2698  175.566   5.3593  181.620   10.421  173.388   6.2490  134.653   3.8696  131.635   2.3736 3.017822 4.539570 
1 1 1    5   21    8 o  183.553   2.8201  333.383   9.9099  351.751   16.832  323.639   12.260  187.328   4.4927  179.777   3.4097 7.551407 5.640131 
1 1 1    5   21    9 o  237.309   4.3067  551.198   15.522  588.625   37.696  543.556   17.033  241.674   7.7990  232.943   3.6561 8.730927 8.613444 
1 1 1    5   21   10 o  263.777   4.8406  695.413   21.656  709.802   44.839  691.035   24.732  265.089   8.4574  262.466   4.7115 2.623749 9.681186 
1 1 1    5   21   11 o  179.954   2.7517  326.525   9.6365  315.794   15.398  333.433   12.355  177.460   4.3385  182.448   3.3859 -4.987396 5.503329 
1 1 1    5   21   12 o  145.495   2.1957   0.0000   0.0000  ?   ?   211.852   6.3894  ?   ?   145.495   2.1957      ?      ? 
1 1 1    5   21   13 o   88.108   2.0934   78.862   2.8461   76.002   6.6084   79.514   3.1536   87.070   3.7949   89.146   1.7688 -2.076523 4.186846 
1 1 1    5   21   14 o  125.353   2.7600  151.074   4.5200  166.324   13.269  149.072   4.8076  128.655   5.1568  122.052   1.9695 6.603210 5.520051 
1 1 1    5   21   15 o   67.314   2.4569   43.046   2.5041   49.126   6.2049   41.863   2.7369   69.955   4.4350   64.674   2.1159 5.281265 4.913869 
1 1 1    5   21   16 o  175.656   2.4678  302.073   7.0339  321.890   15.667  297.070   7.8719  179.051   4.3750  172.262   2.2849 6.788620 4.935700 
1 1 1    5   21   17 o   63.071   2.5390   40.448   2.2872   39.121   5.8506   40.688   2.4850   62.383   4.6892   63.758   1.9488 -1.374855 5.078045 
1 1 1    5   21   18 o   55.496   3.7974   30.983   2.0735   31.071   8.1340   30.977   2.1444   55.362   7.3462   55.630   1.9274 -0.2686806 7.594809 
1 1 1    5   21   19 o   76.466   2.4261   58.644   2.8498   58.695   6.7160   58.633   3.1472   76.406   4.3950   76.527   2.0562 -0.1209869 4.852216 
1 1 1    5   21   20 o   92.075   2.2355   87.701   2.9759   81.162   7.4157   88.957   3.2490   89.873   4.1256   94.277   1.7231 -4.403831 4.471015 
1 1 1    5   21   21 o   90.928   2.3288   84.033   3.2057   81.337   7.6307   84.611   3.5326   89.926   4.2428   91.930   1.9214 -2.003204 4.657549 
1 1 1    5   21   22 o   49.393   3.5261   26.765   2.3709   21.726   6.1182   27.656   2.5719   46.254   6.6137   52.533   2.4479 -6.279057 7.052187 
1 1 1    5   21   23 o  136.072   2.2927  177.032   5.0325  201.213   11.465  171.262   5.6008  141.394   4.0544  130.749   2.1418 10.64439 4.585389 
1 1 1    5   21   24 o  115.142   2.1503  134.753   3.9339  130.466   8.7964  135.824   4.3982  113.835   3.8637  116.449   1.8885 -2.614494 4.300526 
1 1 1    5   21   25 o   93.431   2.2093   87.305   3.2707   88.461   7.4237   87.026   3.6434   93.667   3.9628   93.194   1.9547 0.4728928 4.418682 
1 1 1    5   21   26 o   86.715   2.3267   75.769   3.3899   75.783   7.0762   75.765   3.8619   86.539   4.0885   86.890   2.2223 -0.3512039 4.653403 
1 1 1    5   21   27 o   72.782   2.4854   52.672   2.7366   54.718   6.6262   52.252   3.0048   73.399   4.5138   72.165   2.0819 1.234047 4.970756 
1 1 1    5   21   28 o   49.206   2.3063   0.0000   0.0000  ?   ?    24.345   2.2697  ?   ?    49.206   2.3063      ?      ? 
1 1 1    5   21   29 o   36.068   4.0774   12.584   1.9006   15.534   5.5024   12.184   2.0252   37.428   7.6152   34.709   2.9175 2.719200 8.154881 
1 1 1    5   21   30 o   63.972   2.3902   36.400   2.3925   50.766   5.9121   33.587   2.6163   70.233   4.2089   57.711   2.2667 12.52242 4.780468 
1 1 1    5   21   31 o   40.149   2.9707   16.467   2.2809   17.417   3.8761   15.964   2.8210   40.836   4.7459   39.461   3.5744 1.374535 5.941382 
1 1 1    5   21   32 o   51.667   2.8299   26.248   2.4621   30.613   5.2852   25.038   2.7825   53.769   4.9147   49.565   2.8069 4.204128 5.659765 
1 1 1    5   21   33 o   20.472   5.4313   4.3324   2.4952   2.1185   6.9382   4.6612   2.6741   20.655   8.9885   20.289   6.0993 0.3659210 10.86255 
1 1 1    5   21   34 o   23.472   5.6963   5.9829   2.7840   8.2874   6.1248   5.3828   3.1255   25.482   9.2697   21.461   6.6231 4.021334 11.39269 
1 1 1    5   21   35 o   32.037   5.7776   10.582   2.9506   18.845   7.3794   9.0091   3.2191   36.308   9.8944   27.765   5.9684 8.542904 11.55511 
1 1 1    5   22    0 o  205.470   4.0851  426.338   15.557  417.504   27.580  430.460   18.841  203.733   6.7852  207.207   4.5512 0.000000 0.000000 
1 1 1    5   22    1 o  169.125   3.6927  281.139   11.503  301.634   21.166  272.548   13.704  173.317   6.1062  164.932   4.1544 8.385025 7.385421 
1 1 1    5   22    2 o  218.708   3.9808  478.442   13.614  482.602   31.417  477.480   15.106  219.050   7.1711  218.367   3.4588 0.6835175 7.961673 
1 1 1    5   22    3 o  166.151   2.6644  275.258   8.4896  280.883   14.256  272.166   10.568  167.423   4.2574  164.878   3.2048 2.544861 5.328800 
1 1 1    5   22    4 f  112.200   3.0075  135.348   4.9289  112.929   11.798  140.088   5.4250  106.078   5.5610  118.323   2.2924 -12.24457 6.015012 
1 1 1    5   22    5 o  160.572   3.1126   0.0000   0.0000  ?   ?   258.133   9.9960  ?   ?   160.572   3.1126      ?      ? 
1 1 1    5   22    6 o  156.113   2.4399  242.240   6.8836  248.376   12.953  239.825   8.1262  157.430   4.1137  154.795   2.6248 2.634827 4.879816 
1 1 1    5   22    7 o   95.412   2.2497   92.853   3.6142   88.025   7.4286   94.351   4.1369   93.721   3.9632   97.104   2.1301 -3.383469 4.499346 
1 1 1    5   22    8 o  164.133   2.7309   0.0000   0.0000  ?   ?   269.683   8.9647  ?   ?   164.133   2.7309      ?      ? 
1 1 1    5   22    9 o  254.325   4.4561  668.724   18.672  618.551   39.269  683.381   21.224  247.554   7.9315  261.096   4.0645 -13.54137 8.912227 
1 1 1    5   22   10 o  103.550   2.9040  111.340   4.7543  101.291   10.532  113.912   5.3281  100.424   5.2437  106.677   2.4973 -6.252571 5.808030 
1 1 1    5   22   11 o  184.143   3.4156   0.0000   0.0000  ?   ?   339.770   12.579  ?   ?   184.143   3.4156      ?      ? 
1 1 1    5   22   12 o  149.146   2.3463  221.405   6.3163  226.332   11.900  219.473   7.4528  150.230   3.9607  148.061   2.5168 2.169006 4.692660 
1 1 1    5   22   13 o  114.425   2.0993  128.530   3.8138  135.479   8.7245  126.889   4.2404  116.242   3.7527  112.607   1.8828 3.634476 4.198583 
1 1 1    5   22   14 o   64.624   3.6764   48.689   2.4988   34.582   8.3258   50.085   2.6196   58.502   7.1158   70.746   1.8514 -12.24390 7.352724 
1 1 1    5   22   15 o   99.497   2.8990   99.251   3.7994   99.500   10.794   99.216   4.0592   99.432   5.4279   99.562   2.0385 -0.1307678 5.798089 
1 1 1    5   22   16 o  101.151   2.1065  104.482   3.1882   99.624   7.6749  105.495   3.5049   99.628   3.8518  102.673   1.7068 -3.044922 4.213003 
1 1 1    5   22   17 o  150.019   2.3126  225.297   5.9243  226.427   12.109  224.941   6.7928  150.158   4.0321  149.880   2.2661 0.2774048 4.625274 
1 1 1    5   22   18 o  128.452   2.1924  167.918   4.7701  160.787   9.7439  170.165   5.4705  126.538   3.8502  130.367   2.0981 -3.828529 4.384751 
1 1 1    5   22   19 o   61.347   2.7699   37.270   2.2639   38.514   6.3933   37.092   2.4208   61.824   5.1706   60.869   1.9885 0.9552383 5.539777 
1 1 1    5   22   20 o   33.777   4.8834   13.239   2.0643   9.7243   6.2030   13.677   2.1891   30.625   9.3062   36.929   2.9639 -6.304071 9.766817 
1 1 1    5   22   21 o   86.022   3.3443   77.957   3.3613   70.469   10.641   78.787   3.5427   83.345   6.3835   88.700   1.9971 -5.354294 6.688566 
1 1 1    5   22   22 o   83.268   2.5640   71.135   3.4169   67.276   7.5199   72.139   3.8358   81.685   4.6030   84.850   2.2603 -3.164772 5.128009 
1 1 1    5   22   23 o  101.570   2.4477  104.645   4.4431  101.665   8.3943  105.804   5.2369  100.431   4.1792  102.709   2.5494 -2.278702 4.895366 
1 1 1    5   22   24 o   46.915   3.5373   22.603   2.2305   21.874   6.1156   22.715   2.3955   46.248   6.6117   47.582   2.5172 -1.333294 7.074667 
1 1 1    5   22   25 o   68.823   2.5747   46.341   2.3914   49.805   6.7071   45.836   2.5596   70.026   4.7890   67.620   1.8927 2.406731 5.149399 
1 1 1    5   22   26 o  104.078   2.1704  110.076   3.6918  107.341   7.9580  110.826   4.1674  103.036   3.8618  105.120   1.9822 -2.084320 4.340786 
1 1 1    5   22   27 o   50.238   3.1915   24.766   2.3103   27.206   6.0055   24.342   2.5029   51.295   5.8538   49.180   2.5446 2.115406 6.382981 
1 1 1    5   22   28 o   71.402   3.5133   53.655   2.6240   51.119   9.4257   53.868   2.7319   69.566   6.7746   73.239   1.8651 -3.673271 7.026686 
1 1 1    5   22   29 o   58.619   2.5934   32.742   2.3803   39.042   5.6830   31.402   2.6213   61.445   4.6244   55.792   2.3491 5.652691 5.186889 
1 1 1    5   22   30 f   55.234   2.7860   30.952   2.4168   32.201   5.5529   30.660   2.6844   55.414   5.0104   55.055   2.4379 0.3588676 5.572052 
1 1 1    5   22   31 o   43.286   3.8114   22.101   2.3188   17.173   5.3201   23.256   2.5764   38.755   7.1309   47.817   2.6940 -9.062443 7.622854 
1 1 1    5   22   32 o   22.852   4.9621   6.5180   2.6322   2.0180   5.2194   8.0529   3.0482   18.967   8.0090   26.738   5.8605 -7.770735 9.924151 
1 1 1    5   22   33 o   29.991   5.5386   11.506   2.6636   9.3553   7.6863   11.799   2.8396   26.593   10.228   33.390   4.2522 -6.796576 11.07712 
1 1 1    5   22   34 o   32.045   5.1891   15.681   3.0182   6.5801   7.0788   17.703   3.3367   23.305   9.5381   40.784   4.0907 -17.47870 10.37827 
1 1 1    5   22   35 o   56.409   4.0706   34.008   3.3928   41.021   8.4857   32.674   3.7015   57.079   7.4332   55.738   3.3204 1.340897 8.141146 
1 1 1    5   23    0 o   66.916   3.6112   43.656   2.8376   48.113   9.1827   43.185   2.9836   68.246   6.8529   65.585   2.2806 0.000000 0.000000 
1 1 1    5   23    1 f  149.468   3.1037   0.0000   0.0000  ?   ?   223.697   9.2779  ?   ?   149.468   3.1037      ?      ? 
1 1 1    5   23    2 o  141.759   3.0535  194.592   6.3084  211.662   16.210  191.546   6.8482  145.176   5.5830  138.342   2.4751 6.833847 6.107065 
1 1 1    5   23    3 o  117.840   3.0412  143.122   5.7849  132.624   12.527  145.967   6.5219  114.924   5.4502  120.755   2.7005 -5.831322 6.082485 
1 1 1    5   23    4 o   65.269   2.2982   0.0000   0.0000  ?   ?    42.633   3.0001  ?   ?    65.269   2.2982      ?      ? 
1 1 1    5   23    5 o  117.084   2.2726   0.0000   0.0000  ?   ?   137.188   5.3217  ?   ?   117.084   2.2726      ?      ? 
1 1 1    5   23    6 o  202.476   3.2353   0.0000   0.0000  ?   ?   410.603   13.101  ?   ?   202.476   3.2353      ?      ? 
1 1 1    5   23    7 o  156.300   3.2002  237.025   7.2845  257.000   18.717  233.459   7.9080  159.887   5.8532  152.714   2.5892 7.172745 6.400308 
1 1 1    5   23    8 o  250.385   4.5468  606.292   17.029  669.516   42.473  594.182   18.588  257.305   8.2534  243.465   3.8174 13.83984 9.093506 
1 1 1    5   23    9 o  163.374   3.2545  262.843   7.9659  275.608   19.600  260.317   8.7185  165.507   5.9210  161.240   2.7036 4.266937 6.509079 
1 1 1    5   23   11 o  136.767   3.0035  189.938   6.1306  184.293   14.867  191.095   6.7294  135.374   5.4913  138.161   2.4353 -2.786621 6.007070 
1 1 1    5   23   12 o   73.619   3.3022   54.235   3.0034   54.693   9.1955   54.180   3.1777   73.665   6.2414   73.572   2.1596 0.9293365E-01 6.604452 
1 1 1    5   23   13 o   52.261   5.1829   37.820   2.1364   18.749   8.5112   39.102   2.2070   42.012   10.214   62.511   1.7653 -20.49974 10.36572 
1 1 1    5   23   14 o   60.824   2.8228   33.852   2.5029   42.115   6.6284   32.478   2.7030   64.697   5.1226   56.951   2.3731 7.745846 5.645563 
1 1 1    5   23   15 o  123.020   2.1743  153.119   4.4181  149.185   9.3942  154.236   5.0064  121.913   3.8528  124.128   2.0166 -2.215134 4.348689 
1 1 1    5   23   16 o  160.264   2.4097  256.228   6.6666  260.492   13.447  254.838   7.6763  161.017   4.1756  159.511   2.4062 1.505905 4.819317 
1 1 1    5   23   17 o  135.069   2.4184   0.0000   0.0000  ?   ?   182.736   6.5331  ?   ?   135.069   2.4184      ?      ? 
1 1 1    5   23   18 o  106.728   2.2101  111.230   3.6712  119.064   8.6496  109.509   4.0545  108.867   3.9726  104.589   1.9383 4.277267 4.420239 
1 1 1    5   23   19 o   87.640   2.4539   77.220   3.4617   76.942   7.6644   77.291   3.8800   87.436   4.3829   87.843   2.2085 -0.4074860 4.907838 
1 1 1    5   23   20 o  164.743   2.4757   0.0000   0.0000  ?   ?   271.992   8.1571  ?   ?   164.743   2.4757      ?      ? 
1 1 1    5   23   21 o  121.005   3.0309  149.932   4.4530  144.390   13.729  150.584   4.7075  119.386   5.7500  122.623   1.9195 -3.237823 6.061882 
1 1 1    5   23   22 f  126.492   2.2942  157.454   4.7134  166.505   10.460  155.148   5.2798  128.553   4.0685  124.431   2.1216 4.122215 4.588416 
1 1 1    5   23   23 o   81.252   2.4996   64.251   2.9281   69.666   7.6104   63.310   3.1724   83.018   4.5836   79.486   1.9955 3.531586 4.999157 
1 1 1    5   23   24 o   87.792   2.3794   77.948   3.0019   77.226   7.6583   78.079   3.2630   87.322   4.3851   88.262   1.8485 -0.9405212 4.758762 
1 1 1    5   23   25 o  164.166   2.5958  271.598   7.7260  273.533   14.379  270.813   9.1609  164.236   4.3774  164.095   2.7913 0.1413269 5.191673 
1 1 1    5   23   26 f   76.343   2.4328   59.926   2.6441   57.528   6.7601   60.360   2.8729   75.122   4.4994   77.564   1.8520 -2.442345 4.865654 
1 1 1    5   23   27 o   51.988   4.2393   26.886   2.2759   29.684   8.5688   26.674   2.3607   52.486   8.1629   51.489   2.2924 0.9968758 8.478672 
1 1 1    5   23   28 o   63.264   3.5811   41.033   2.3748   42.262   8.6519   40.933   2.4696   62.735   6.8956   63.793   1.9357 -1.058353 7.162123 
1 1 1    5   23   29 o   60.271   2.7127   38.992   2.4874   34.681   5.7141   40.000   2.7629   57.580   4.9619   62.963   2.1941 -5.383087 5.425378 
1 1 1    5   23   30 o   63.279   2.0559   40.398   2.3773   41.786   4.3893   39.822   2.8280   63.808   3.4395   62.751   2.2533 1.056786 4.111879 
1 1 1    5   23   31 o   35.089   4.1688   12.659   2.2484   15.172   5.2199   12.086   2.4913   35.985   7.4995   34.194   3.6429 1.790680 8.337512 
1 1 1    5   23   32 o   48.714   3.2352   24.572   2.6216   26.600   5.5969   24.002   2.9672   49.145   5.6943   48.284   3.0726 0.8603172 6.470408 
1 1 1    5   23   33 o   19.240   5.3483   3.8117   2.5819  -1.7214   7.8334   4.4861   2.7347   18.752   8.7043   19.728   6.2169 -0.9755077 10.69652 
1 1 1    5   23   34 o   20.253   5.9704   2.4478   2.9511   9.5088   7.7375   1.2458   3.1924   25.583   10.155   14.924   6.2808 10.65873 11.94077 
1 1 1    5   24    0 o  129.959   3.0382  169.900   6.3020  169.329   14.049  170.044   7.0512  129.639   5.4392  130.280   2.7088 0.000000 0.000000 
1 1 1    5   24    1 o  210.493   2.9951  435.006   11.452  466.517   21.586  422.663   13.510  215.571   5.0067  205.415   3.2885 10.15570 5.990155 
1 1 1    5   24    2 o  180.040   2.9799   0.0000   0.0000  ?   ?   324.597   10.730  ?   ?   180.040   2.9799      ?      ? 
1 1 1    5   24    3 o  112.136   2.6742   0.0000   0.0000  ?   ?   125.890   5.9976  ?   ?   112.136   2.6742      ?      ? 
1 1 1    5   24    4 o  177.048   3.4478  315.751   9.3863  313.017   22.036  316.357   10.375  176.355   6.2476  177.739   2.9185 -1.383896 6.895618 
1 1 1    5   24    5 o  165.332   3.3129  272.008   8.2412  277.974   20.041  270.794   9.0410  166.211   6.0287  164.452   2.7488 1.758575 6.625807 
1 1 1    5   24    6 o  190.749   3.6157  358.714   10.492  376.131   25.316  355.102   11.529  193.211   6.5514  188.286   3.0615 4.925461 7.231498 
1 1 1    5   24    7 o  177.695   3.5373  318.326   10.672  314.999   21.902  319.363   12.221  176.871   6.1914  178.518   3.4229 -1.647354 7.074581 
1 1 1    5   24    8 o  207.028   3.7926  438.383   12.614  418.208   27.682  443.669   14.170  203.640   6.7969  210.416   3.3671 -6.775620 7.585185 
1 1 1    5   24    9 o  146.186   2.5537   0.0000   0.0000  ?   ?   213.970   7.4663  ?   ?   146.186   2.5537      ?      ? 
1 1 1    5   24   10 o  123.123   2.3400  153.641   5.3929  147.016   9.3653  156.927   6.5963  121.065   3.8679  125.182   2.6347 -4.116585 4.679942 
1 1 1    5   24   11 o   62.125   2.8699   39.838   2.6516   37.080   6.3891   40.412   2.9144   60.715   5.2615   63.535   2.2936 -2.819885 5.739710 
1 1 1    5   24   12 o   96.755   2.3338   94.886   3.6862   92.056   7.9563   95.659   4.1596   95.756   4.1544   97.755   2.1276 -1.998627 4.667537 
1 1 1    5   24   13 o   45.211   5.1053   19.730   2.1288   22.720   8.8949   19.549   2.1925   46.243   9.9045   44.180   2.4813 2.062927 10.21059 
1 1 1    5   24   14 o   73.879   2.6534   53.893   3.2466   56.376   6.9983   53.212   3.6648   74.871   4.6736   72.886   2.5141 1.984749 5.306895 
1 1 1    5   24   15 o  145.656   2.3952  208.234   6.1282  222.512   12.184  203.399   7.0903  148.818   4.0937  142.494   2.4879 6.324066 4.790408 
1 1 1    5   24   16 o  179.367   3.0697  321.680   10.982  294.789   14.928  353.396   16.212  171.237   4.3589  187.496   4.3234 -16.25876 6.139361 
1 1 1    5   24   17 o  144.328   2.2848  209.783   5.3607  207.554   11.693  210.376   6.0319  143.707   4.0683  144.948   2.0807 -1.241180 4.569544 
1 1 1    5   24   18 o  128.008   2.3625  167.521   5.3292  158.052   10.219  171.059   6.2458  125.357   4.0759  130.660   2.3901 -5.302567 4.724973 
1 1 1    5   24   19 o  106.259   2.3481  117.545   3.9223  106.586   8.7438  120.306   4.3886  102.913   4.2482  109.606   2.0020 -6.693710 4.696288 
1 1 1    5   24   20 o   67.617   3.8803   49.329   2.7201   42.767   9.6942   49.890   2.8339   64.659   7.4964   70.575   2.0078 -5.915573 7.760641 
1 1 1    5   24   21 o  104.916   2.2475   0.0000   0.0000  ?   ?   110.327   4.7159  ?   ?   104.916   2.2475      ?      ? 
1 1 1    5   24   22 o   67.496   2.8220   47.249   2.5966   44.138   6.9486   47.754   2.7995   65.962   5.2671   69.030   2.0277 -3.068115 5.643975 
1 1 1    5   24   23 o   62.755   2.9167   38.402   2.5949   41.899   6.8842   37.823   2.8015   64.115   5.3686   61.394   2.2816 2.721195 5.833324 
1 1 1    5   24   24 o   83.811   2.3579   70.734   2.8754   70.932   7.2459   70.697   3.1326   83.648   4.3312   83.974   1.8652 -0.3262177 4.715712 
1 1 1    5   24   25 o   94.745   2.3391   88.125   3.3842   94.736   8.1639   86.754   3.7188   96.523   4.2290   92.967   2.0001 3.556160 4.678102 
1 1 1    5   24   26 o   51.537   3.1198   25.236   2.0798   29.776   6.2421   24.669   2.2059   53.546   5.8288   49.529   2.2268 4.016888 6.239656 
1 1 1    5   24   27 o   53.402   2.8286   30.977   2.1342   26.674   5.3268   31.800   2.3293   50.595   5.2641   56.209   2.0720 -5.613945 5.657218 
1 1 1    5   24   28 o   19.212   5.1896   3.3684   1.9733  -1.5149   7.5073   3.7308   2.0452   19.837   8.9458   18.588   5.2630 1.248199 10.37914 
1 1 1    5   24   29 o   47.186   3.3760   24.009   2.3036   22.252   5.6630   24.358   2.5217   45.356   6.2428   49.015   2.5724 -3.658432 6.752028 
1 1 1    5   24   30 o   18.234   4.8030   3.2527   2.1051   1.4259   4.8899   3.6683   2.3323   18.126   7.7073   18.342   5.7336 -0.2160645 9.606033 
1 1 1    5   24   31 o   23.784   5.0184   6.0603   2.1775   7.7819   5.0030   5.6579   2.4186   25.164   8.4325   22.404   5.4436 2.759129 10.03689 
1 1 1    5   24   32 o   30.850   5.7671   10.939   2.6566   12.975   8.0316   10.689   2.8151   30.009   10.645   31.690   4.4416 -1.680868 11.53414 
1 1 1    5   24   33 o   17.513   5.3241   2.1889   2.7522  -1.8986   7.7055   2.7866   2.9465   18.258   8.5356   16.767   6.3661 1.490192 10.64823 
1 1 1    5   25    0 f  100.682   3.8943  102.431   7.7860  105.383   11.293   99.756   10.749  102.063   5.5672   99.301   5.4469 0.000000 0.000000 
1 1 1    5   25    1 f  100.303   2.2432   95.790   3.7590  110.004   8.1820   91.986   4.2321  104.739   3.9059   95.867   2.2073 8.871140 4.486429 
1 1 1    5   25    2 o  165.342   3.2827  279.310   8.5222  266.592   19.286  282.396   9.5000  162.759   5.9248  167.925   2.8286 -5.165756 6.565367 
1 1 1    5   25    3 o  247.333   3.3601  626.742   16.188  549.551   25.000  682.477   21.243  233.817   5.3461  260.849   4.0720 -27.03201 6.720270 
1 1 1    5   25    4 o  261.493   4.6804  685.699   19.167  695.095   44.148  683.517   21.277  261.942   8.4271  261.043   4.0755 0.8985901 9.360887 
1 1 1    5   25    5 o  234.717   4.2441  558.289   15.786  548.594   35.535  560.672   17.620  232.955   7.6270  236.478   3.7255 -3.522736 8.488221 
1 1 1    5   25    6 o  167.193   3.3780  266.125   8.1584  302.465   21.403  259.948   8.8246  173.274   6.1760  161.112   2.7387 12.16264 6.755972 
1 1 1    5   25    7 o  187.623   3.9107  351.527   13.566  361.296   24.536  347.225   16.281  189.270   6.4818  185.977   4.3773 3.292343 7.821401 
1 1 1    5   25    8 o  210.452   2.9789  451.076   11.908  423.048   19.964  466.556   14.837  205.172   4.8652  215.731   3.4388 -10.55939 5.957808 
1 1 1    5   25    9 o   59.576   3.2475   35.916   3.3382   35.135   6.6715   36.177   3.8556   59.071   5.6470   60.080   3.2087 -1.008587 6.494941 
1 1 1    5   25   10 o  108.904   2.2966  122.207   4.3264  112.260   8.4755  125.712   5.0312  105.753   4.0072  112.055   2.2450 -6.301987 4.593216 
1 1 1    5   25   11 o  104.344   2.3535  114.690   4.1928   98.503   8.2178  120.386   4.8751   99.034   4.1489  109.653   2.2230 -10.61812 4.706957 
1 1 1    5   25   12 o  142.209   3.2120  202.576   6.5573  204.372   16.837  202.255   7.1194  142.316   5.9154  142.101   2.5051 0.2151489 6.423924 
1 1 1    5   25   13 o   45.426   4.4272   21.858   2.9136   20.116   6.8857   22.238   3.2157   43.770   8.1694   47.081   3.4151 -3.311123 8.854495 
1 1 1    5   25   14 o  155.218   2.6132  242.065   7.7291  241.132   13.082  242.565   9.5798  154.898   4.2228  155.538   3.0796 -0.6407776 5.226443 
1 1 1    5   25   15 o   32.989   5.0746   12.097   2.1556   9.7461   6.5654   12.381   2.2821   30.845   9.6154   35.133   3.2478 -4.287846 10.14910 
1 1 1    5   25   16 o   86.693   2.5244   77.855   3.4108   71.665   7.7196   79.357   3.8021   84.369   4.5749   89.017   2.1356 -4.647072 5.048794 
1 1 1    5   25   17 o   90.373   2.6008   83.919   4.0538   78.376   8.0082   85.829   4.7005   88.207   4.5394   92.538   2.5398 -4.330360 5.201624 
1 1 1    5   25   18 o   75.612   2.6854   56.385   2.7134   58.946   7.6555   56.017   2.9018   76.429   5.0082   74.794   1.9399 1.635712 5.370780 
1 1 1    5   25   19 o   99.758   2.3849   92.339   3.2776  110.962   9.2214   89.646   3.5066  104.905   4.3951   94.612   1.8532 10.29261 4.769845 
1 1 1    5   25   20 o   73.329   4.2859   70.137   3.5775   37.338   9.9628   74.992   3.8331   60.159   8.2805   86.500   2.2157 -26.34124 8.571762 
1 1 1    5   25   21 o   62.379   3.0923   39.462   2.4662   39.097   7.2147   39.510   2.6243   61.973   5.8208   62.785   2.0899 -0.8116302 6.184632 
1 1 1    5   25   22 o  107.842   2.3460  116.445   4.2081  118.520   8.9492  115.856   4.7681  108.229   4.1344  107.454   2.2187 0.7757187 4.692072 
1 1 1    5   25   23 o   40.065   3.9605   13.747   2.3112   20.697   6.3489   12.686   2.4815   44.672   7.1062   35.457   3.4993 9.214046 7.921014 
1 1 1    5   25   24 o   48.143   3.6223   24.839   2.4547   22.191   6.2156   25.328   2.6718   46.128   6.7373   50.159   2.6634 -4.031086 7.244658 
1 1 1    5   25   25 f   47.665   3.5497   23.527   2.1887   23.128   6.2665   23.583   2.3359   46.927   6.6769   48.404   2.4129 -1.477081 7.099475 
1 1 1    5   25   26 o   34.305   4.6053   17.549   2.2550   5.9284   5.4874   19.911   2.4735   24.247   8.7786   44.364   2.7877 -20.11761 9.210615 
1 1 1    5   25   27 o   22.151   4.9903   5.5086   2.1056   2.3605   5.9880   5.9528   2.2493   20.808   8.6707   23.494   4.9428 -2.686338 9.980570 
1 1 1    5   25   28 o   29.949   5.4619   11.607   2.2294   6.0013   8.3322   12.039   2.3137   25.594   10.390   34.305   3.3723 -8.711401 10.92378 
1 1 1    5   25   29 o   21.439   5.1957   3.7542   1.9843   7.8698   5.4728   3.1313   2.1291   25.755   8.8195   17.124   5.4951 8.631582 10.39138 
1 1 1    5   25   30 o   38.387   4.0016   15.197   2.2833   17.951   5.4805   14.619   2.5116   39.132   7.2747   37.642   3.3362 1.489479 8.003166 
1 1 1    5   25   31 o   32.855   4.7549   12.108   2.5452   13.376   5.5612   11.772   2.8626   32.381   8.4850   33.330   4.2943 -0.9488449 9.509805 
1 1 1    5   25   32 o   20.662   5.5444   4.8420   2.6666   1.7745   7.8270   5.2448   2.8363   20.292   9.1436   21.032   6.2734 -0.7399311 11.08878 
1 1 1    5   26    0 o  192.910   4.2940   0.0000   0.0000  ?   ?   373.398   16.549  ?   ?   192.910   4.2940 0.000000 0.000000 
1 1 1    5   26    1 o   86.356   3.1941   72.410   3.5890   78.206   10.532   71.648   3.8175   88.111   5.9765   84.601   2.2562 3.509804 6.388193 
1 1 1    5   26    2 o   43.861   5.2077   17.453   2.4464   22.899   8.9844   17.016   2.5425   46.511   9.9481   41.210   3.0847 5.300476 10.41537 
1 1 1    5   26    3 o   97.717   2.3044   94.238   3.8095   98.449   7.9681   92.990   4.3374   99.054   4.0221   96.380   2.2501 2.673622 4.608728 
1 1 1    5   26    4 o   65.063   3.5186   43.164   4.4854   39.060   6.8835   46.192   5.9131   62.298   5.5247   67.829   4.3588 -5.530842 7.037118 
1 1 1    5   26    5 o  185.254   2.9110  344.934   10.508  342.203   16.845  346.674   13.445  184.576   4.5631  185.932   3.6157 -1.355515 5.821957 
1 1 1    5   26    6 o   79.188   2.6000   62.659   3.2659   63.285   7.3998   62.508   3.6396   79.361   4.6622   79.015   2.3031 0.3454437 5.199990 
1 1 1    5   26    7 f  100.345   2.5418  103.040   4.7392   95.354   8.2678  106.802   5.7836   97.442   4.2424  103.249   2.8008 -5.807541 5.083581 
1 1 1    5   26    8 o  103.314   2.3644  105.912   4.0542  109.061   8.6814  105.034   4.5849  104.207   4.1655  102.422   2.2382 1.784683 4.728731 
1 1 1    5   26    9 o  177.926   4.5044  318.208   16.029  318.208   16.029  ?   ?   177.926   4.5044  ?   ?       ?      ? 
1 1 1    5   26   10 o  143.637   2.9497   0.0000   0.0000  ?   ?   206.793   8.4736  ?   ?   143.637   2.9497      ?      ? 
1 1 1    5   26   11 o  129.789   2.4102  173.422   5.5549  159.275   10.448  178.996   6.5585  125.901   4.1494  133.677   2.4531 -7.775955 4.820345 
1 1 1    5   26   12 o  127.057   3.2213  171.960   5.9294  148.611   14.458  176.681   6.5012  121.303   5.9595  132.810   2.4476 -11.50655 6.442557 
1 1 1    5   26   13 o  166.991   3.0017  279.347   9.9446  287.654   15.147  273.053   13.184  169.118   4.4782  164.865   3.9984 4.252426 6.003490 
1 1 1    5   26   14 o  172.235   3.3347   0.0000   0.0000  ?   ?   297.682   11.487  ?   ?   172.235   3.3347      ?      ? 
1 1 1    5   26   15 o   96.115   2.5097   99.129   3.9536   81.687   8.1125  104.562   4.5276   90.062   4.5038  102.168   2.2158 -12.10602 5.019366 
1 1 1    5   26   16 o   79.420   2.7739   69.366   3.0843   55.270   7.6662   72.088   3.3689   73.994   5.1803   84.845   1.9853 -10.85165 5.547732 
1 1 1    5   26   17 o   34.030   5.2826   14.476   2.7169   7.7331   6.8861   15.720   2.9568   28.520   9.8815   39.541   3.7389 -11.02082 10.56521 
1 1 1    5   26   18 o   63.073   3.2105   40.427   2.5430   39.789   7.5827   40.508   2.6993   62.564   6.0599   63.582   2.1227 -1.017544 6.420955 
1 1 1    5   26   19 o   94.032   2.3472   94.538   3.5159   79.559   7.5421   98.697   3.9741   88.813   4.2461   99.251   2.0020 -10.43841 4.694410 
1 1 1    5   26   20 o   52.989   3.8229   32.557   2.3835   23.720   7.0339   33.703   2.5334   48.000   7.3270   57.978   2.1848 -9.978352 7.645763 
1 1 1    5   26   21 o   36.909   5.0511   17.035   2.3555   10.812   6.6617   17.924   2.5182   31.616   9.6516   42.202   2.9835 -10.58615 10.10224 
1 1 1    5   26   22 o   37.860   4.3578   11.897   2.3402   20.053   6.5066   10.685   2.5080   43.212   7.8153   32.507   3.8577 10.70551 8.715530 
1 1 1    5   26   23 o   86.620   2.3720   79.580   3.0132   70.357   7.2708   81.492   3.3109   83.114   4.3740   90.126   1.8368 -7.012421 4.744012 
1 1 1    5   26   24 o   44.330   4.0657   22.442   2.1873   18.264   6.0995   23.059   2.3431   40.804   7.7542   47.857   2.4481 -7.053040 8.131472 
1 1 1    5   26   25 o   30.388   4.8628   8.7231   2.0391   12.090   5.9763   8.2794   2.1693   32.311   8.9481   28.466   3.8104 3.844858 9.725608 
1 1 1    5   26   26 o   55.156   5.0222   39.694   2.4127   26.058   8.9077   40.774   2.5064   46.671   9.8494   63.641   1.9691 -16.97061 10.04434 
1 1 1    5   26   27 o   32.062   4.7857   10.214   1.9950   13.149   6.0615   9.8573   2.1127   33.085   8.9459   31.039   3.4034 2.046310 9.571427 
1 1 1    5   26   28 o   48.881   5.1731   28.749   2.3287   24.965   8.7350   29.038   2.4161   44.205   10.097   53.557   2.2556 -9.352070 10.34623 
1 1 1    5   26   29 f   44.478   3.5515   18.949   2.3392   24.763   6.0560   17.929   2.5361   47.142   6.4231   41.814   3.0326 5.328300 7.102993 
1 1 1    5   26   30 o   26.425   5.2381   7.7005   2.4718   10.120   5.4824   7.0831   2.7692   27.927   8.8028   24.924   5.6799 3.002357 10.47617 
1 1 1    5   26   31 o   38.190   5.5154   18.004   2.7529   18.282   7.8590   17.965   2.9391   34.985   10.444   41.396   3.5500 -6.411480 11.03087 
1 1 1    5   26   32 o   23.307   6.4417   6.4139   3.7151   10.615   8.1531   5.3129   4.1736   25.888   10.373   20.727   7.6410 5.161182 12.88332 
1 1 1    5   27    0 o   60.012   2.3146   0.0000   0.0000  ?   ?    36.198   2.7691  ?   ?    60.012   2.3146 0.000000 0.000000 
1 1 1    5   27    1 o  148.440   3.1624  217.578   7.0293  227.265   17.285  215.659   7.6943  150.150   5.7558  146.731   2.6219 3.419388 6.324840 
1 1 1    5   27    2 o  148.518   2.8710  221.298   8.5216  225.626   12.337  217.348   11.784  149.897   4.1153  147.138   4.0045 2.759384 5.742096 
1 1 1    5   27    3 o  141.753   2.4024  199.614   6.0930  205.779   11.668  197.303   7.1445  143.154   4.0754  140.351   2.5452 2.802902 4.804886 
1 1 1    5   27    4 o   85.863   2.6314   76.764   3.9428   68.216   7.5506   79.969   4.6231   82.376   4.5830   89.350   2.5871 -6.974777 5.262813 
1 1 1    5   27    5 o  148.515   2.7560  222.282   8.1526  207.811   11.813  235.443   11.265  143.850   4.1060  153.180   3.6772 -9.329849 5.511902 
1 1 1    5   27    6 o  139.813   2.5302  193.114   6.5760  204.234   11.860  188.178   7.9019  142.594   4.1587  137.032   2.8832 5.562241 5.060383 
1 1 1    5   27    7 o   67.946   3.1383   47.804   3.2674   44.243   7.5667   48.620   3.6226   66.228   5.7127   69.665   2.6000 -3.437492 6.276509 
1 1 1    5   27    8 o  100.768   2.5704   95.698   4.4199  114.034   9.4025   90.497   5.0077  106.498   4.4144   95.038   2.6346 11.45976 5.140837 
1 1 1    5   27    9 o  106.208   2.8236  113.718   5.8671  111.282   9.2659  115.348   7.5804  105.204   4.4038  107.212   3.5352 -2.007935 5.647233 
1 1 1    5   27   10 o   68.013   3.4989   47.888   4.3979   43.014   7.6777   50.268   5.3654   65.269   5.8816   70.757   3.7914 -5.488312 6.997736 
1 1 1    5   27   11 o   52.677   5.9787   33.044   3.1783   24.057   10.903   33.879   3.3226   47.217   11.611   58.136   2.8576 -10.91964 11.95747 
1 1 1    5   27   12 o   91.358   2.7288   89.051   3.9863   75.223   8.5188   92.927   4.5106   86.401   4.9298   96.316   2.3416 -9.914795 5.457668 
1 1 1    5   27   13 o   86.581   3.1074   77.770   5.1335   66.911   8.2935   84.515   6.5361   81.433   5.0922   91.730   3.5627 -10.29705 6.214787 
1 1 1    5   27   14 o  211.972   3.2513  451.472   13.273  457.197   22.019  448.205   16.635  212.815   5.1733  211.129   3.9395 1.686295 6.502534 
1 1 1    5   27   15 o   67.626   3.1844   48.380   2.7365   43.124   7.8513   49.106   2.9196   65.232   6.0180   70.020   2.0848 -4.787346 6.368865 
1 1 1    5   27   16 o   27.942   5.6327   7.4058   2.4486   8.5838   7.0705   7.2453   2.6101   29.553   10.025   26.331   5.1396 3.221834 11.26537 
1 1 1    5   27   17 o   56.610   3.5540   35.187   2.5038   28.946   7.1887   36.048   2.6710   53.248   6.7502   59.972   2.2269 -6.723740 7.108031 
1 1 1    5   27   18 o   66.293   3.1444   42.887   2.4998   46.318   8.0342   42.519   2.6304   67.448   5.9558   65.139   2.0190 2.308762 6.288767 
1 1 1    5   27   19 o   56.288   5.7135   41.774   2.6037   24.792   10.468   42.894   2.6882   47.165   11.241   65.411   2.0548 -18.24575 11.42705 
1 1 1    5   27   20 o   56.917   3.3431   33.391   2.4226   32.305   7.0632   33.536   2.5790   56.029   6.3032   57.805   2.2308 -1.776043 6.686290 
1 1 1    5   27   21 o  118.049   2.0765   0.0000   0.0000  ?   ?   139.825   4.9026  ?   ?   118.049   2.0765      ?      ? 
1 1 1    5   27   22 o   46.533   3.5755   20.593   2.2360   24.502   6.4263   20.054   2.3851   48.443   6.6328   44.623   2.6725 3.820362 7.150960 
1 1 1    5   27   23 o   28.583   5.2130   8.5167   2.3137   8.7019   6.3403   8.4883   2.4851   28.345   9.4928   28.821   4.3113 -0.4756756 10.42598 
1 1 1    5   27   24 o   71.246   2.8278   55.417   3.4190   45.234   6.6233   59.116   3.9920   66.001   5.0176   76.491   2.6095 -10.48972 5.655601 
1 1 1    5   27   25 o   29.483   4.8474   9.0547   2.0110   10.165   5.7780   8.9017   2.1451   29.469   8.9871   29.496   3.6362 -0.2638626E-01 9.694855 
1 1 1    5   27   26 o   34.048   4.7529   12.431   2.0515   13.376   6.1184   12.311   2.1775   33.349   8.9746   34.747   3.1334 -1.397877 9.505839 
1 1 1    5   27   27 o   30.383   4.7428   11.914   2.0081   7.8969   5.6833   12.487   2.1466   25.828   8.9744   34.938   3.0720 -9.110538 9.485617 
1 1 1    5   27   28 o   28.400   4.3009   12.086   2.0143   3.5158   4.9278   13.805   2.2071   20.097   8.0593   36.703   3.0067 -16.60653 8.601858 
1 1 1    5   27   29 o   33.448   4.6305   10.595   2.1614   16.788   6.0429   9.6864   2.3146   36.476   8.4435   30.420   3.8043 6.055676 9.260925 
1 1 1    5   27   30 o   26.920   5.4576   9.5171   2.9288   7.7107   6.1601   10.045   3.3291   24.337   9.2151   29.502   5.8501 -5.164967 10.91521 
1 1 1    5   27   31 o   27.988   5.8585   11.674   3.6248   6.4522   8.0125   13.018   4.0644   22.985   9.8224   32.991   6.3880 -10.00525 11.71692 
1 1 1    5   28    0 o  120.680   3.6375   0.0000   0.0000  ?   ?   146.294   8.7617  ?   ?   120.680   3.6375 0.000000 0.000000 
1 1 1    5   28    1 o  121.325   2.6958  147.583   6.5169  150.038   9.6768  145.546   8.8158  122.228   3.9585  120.422   3.6604 1.806244 5.391532 
1 1 1    5   28    2 o  119.237   2.5645  141.712   5.9032  146.399   9.7862  139.032   7.4014  120.722   4.0532  117.751   3.1428 2.970734 5.128929 
1 1 1    5   28    3 o   78.697   2.7483   62.183   3.4553   62.209   7.7349   62.176   3.8621   78.607   4.9200   78.786   2.4510 -0.1783905 5.496659 
1 1 1    5   28    4 f   76.641   2.8105   58.389   3.3906   59.998   7.7908   58.013   3.7659   77.182   5.0470   76.101   2.4743 1.081650 5.620925 
1 1 1    5   28    5 o  124.274   2.4509  157.926   5.3907  148.547   10.259  161.504   6.3358  121.576   4.2193  126.973   2.4949 -5.397278 4.901789 
1 1 1    5   28    6 o  101.797   2.6769  104.487   5.0893  102.787   8.9389  105.302   6.1906  101.107   4.4205  102.486   3.0202 -1.378403 5.353746 
1 1 1    5   28    7 f   52.901   3.6136   23.883   2.6998   34.742   7.6752   22.350   2.8841   58.588   6.5501   47.214   3.0543 11.37474 7.227260 
1 1 1    5   28    8 o  150.045   2.5755  223.446   6.8488  231.527   13.330  220.547   7.9831  151.736   4.3924  148.353   2.6906 3.383621 5.150968 
1 1 1    5   28    9 o  132.724   2.6084  171.837   6.2724  188.831   11.938  165.357   7.3719  137.018   4.3563  128.430   2.8700 8.588623 5.216766 
1 1 1    5   28   10 o   79.072   3.1019   62.873   3.9518   63.003   8.7459   62.840   4.4298   78.974   5.5372   79.169   2.7977 -0.1947174 6.203804 
1 1 1    5   28   11 f  114.835   2.4901  141.496   5.0643  112.059   9.1511  154.491   6.0803  105.507   4.3367  124.163   2.4485 -18.65553 4.980209 
1 1 1    5   28   12 o   89.487   2.8117   81.579   3.9128   78.847   8.9913   82.217   4.3459   88.392   5.0860   90.581   2.3989 -2.189117 5.623389 
1 1 1    5   28   13 o   75.252   3.5392   59.936   4.9041   49.450   8.3898   65.378   6.0443   69.856   6.0051   80.647   3.7473 -10.79182 7.078411 
1 1 1    5   28   14 o  131.526   2.9408   0.0000   0.0000  ?   ?   173.623   7.7358  ?   ?   131.526   2.9408      ?      ? 
1 1 1    5   28   15 o  112.569   2.6278  130.513   5.3120  120.585   9.8232  134.616   6.3150  109.310   4.4932  115.828   2.7260 -6.518112 5.255524 
1 1 1    5   28   16 o   27.188   6.0748   7.5725   3.2344   5.8855   7.5219   7.9551   3.5826   27.001   10.195   27.376   6.6088 -0.3752308 12.14954 
1 1 1    5   28   17 o  113.902   3.1656   0.0000   0.0000  ?   ?   130.447   7.2114  ?   ?   113.902   3.1656      ?      ? 
1 1 1    5   28   18 o   26.649   5.1613   8.3313   2.4732   3.2010   6.6013   9.1690   2.6675   23.222   9.3215   30.075   4.4347 -6.853443 10.32266 
1 1 1    5   28   19 o   41.125   4.9076   17.696   2.5363   17.944   7.3320   17.662   2.7032   40.383   9.2692   41.867   3.2283 -1.484554 9.815270 
1 1 1    5   28   20 o   57.250   3.2913   34.039   2.4204   32.506   6.9566   34.251   2.5817   56.099   6.2003   58.402   2.2102 -2.303394 6.582511 
1 1 1    5   28   21 o   65.295   2.9941   46.971   2.7382   38.471   6.8235   48.602   2.9895   61.041   5.5893   69.548   2.1492 -8.507225 5.988271 
1 1 1    5   28   22 o   19.507   5.3427   2.6004   2.1515   4.0441   6.0949   2.3949   2.2995   22.919   9.0400   16.095   5.6970 6.823578 10.68538 
1 1 1    5   28   23 o   36.926   4.6849   16.059   2.1438   13.078   6.0945   16.480   2.2901   33.511   8.9295   40.341   2.8384 -6.830540 9.369767 
1 1 1    5   28   24 o   23.025   5.3409   4.6042   1.9884   7.6375   6.1465   4.2496   2.1014   26.278   9.3129   19.772   5.2319 6.506458 10.68190 
1 1 1    5   28   25 o   37.686   5.6452   17.883   2.4133   13.940   8.3450   18.243   2.5211   33.042   10.891   42.330   2.9779 -9.287910 11.29045 
1 1 1    5   28   26 o   23.879   4.5256   7.7146   2.1126   0.5175   5.8349   8.8004   2.2663   18.625   8.1728   29.134   3.8895 -10.50913 9.051113 
1 1 1    5   28   27 o   23.129   5.5708   4.9342   2.6091   9.4698   5.8148   3.7908   2.9196   27.471   9.0909   18.786   6.4414 8.685364 11.14164 
1 1 1    5   28   28 o   26.113   5.3583   7.9686   2.6987   9.1337   5.4177   7.5841   3.1123   26.656   8.7750   25.569   6.1517 1.087254 10.71655 
1 1 1    5   28   29 o   42.613   4.4561   20.798   3.0703   21.000   6.3024   20.735   3.5157   40.956   7.9788   44.271   3.9707 -3.314865 8.912258 
1 1 1    5   28   30 o   31.979   6.0354   14.689   3.8708   11.286   8.1595   15.677   4.3971   26.979   10.505   36.978   5.9455 -9.999004 12.07079 
1 1 1    5   29    0 o  130.656   3.5058  173.550   8.3351  168.306   15.174  175.816   9.9745  129.011   5.9076  132.300   3.7764 0.000000 0.000000 
1 1 1    5   29    1 o  111.147   2.8203  123.356   6.2248  130.090   9.4796  118.251   8.2535  113.775   4.1660  108.519   3.8028 5.256218 5.640617 
1 1 1    5   29    2 o  192.199   3.0380  366.411   11.075  386.908   19.190  356.174   13.561  196.024   4.8949  188.374   3.5996 7.649658 6.075935 
1 1 1    5   29    3 o  177.839   3.5041  327.048   10.006  304.192   21.818  333.134   11.259  173.412   6.2909  182.266   3.0887 -8.853943 7.008247 
1 1 1    5   29    4 o  131.151   2.5353  181.359   6.0754  150.021   10.561  196.859   7.4275  122.143   4.3232  140.160   2.6497 -18.01675 5.070589 
1 1 1    5   29    5 o  150.800   2.5792  227.195   6.9379  230.876   13.301  225.819   8.1318  151.497   4.3899  150.103   2.7087 1.393738 5.158370 
1 1 1    5   29    6 o   72.237   3.4292   51.819   4.5247   54.448   8.4035   50.745   5.3695   73.402   5.7243   71.072   3.7775 2.329918 6.858330 
1 1 1    5   29    7 o  137.187   2.6585  186.198   6.6527  196.208   12.397  182.150   7.8841  139.607   4.4400  134.767   2.9251 4.840256 5.316956 
1 1 1    5   29    8 o   64.241   3.6839   42.473   3.5638   40.430   8.4889   42.911   3.9266   63.081   6.7286   65.402   3.0019 -2.321182 7.367881 
1 1 1    5   29    9 o  100.411   2.7894  101.511   4.4223  101.165   10.041  101.594   4.9258  100.136   5.0139  100.687   2.4461 -0.5515213 5.578762 
1 1 1    5   29   10 o  119.806   3.5356  149.821   5.6346  138.124   15.462  151.613   6.0507  116.614   6.6296  122.998   2.4597 -6.384201 7.071213 
1 1 1    5   29   11 f  141.614   2.9918   0.0000   0.0000  ?   ?   201.239   8.4736  ?   ?   141.614   2.9918      ?      ? 
1 1 1    5   29   12 o   80.894   3.1562   68.890   4.1553   61.002   8.7764   71.169   4.7176   77.569   5.6571   84.219   2.8008 -6.649864 6.312481 
1 1 1    5   29   13 o   59.972   3.8075   35.709   3.5964   37.648   8.2928   35.260   3.9912   60.716   6.8291   59.227   3.3694 1.489067 7.615099 
1 1 1    5   29   14 o   85.624   3.0328   77.080   4.3811   68.098   8.7943   80.046   5.0527   81.953   5.3655   89.296   2.8292 -7.342751 6.065678 
1 1 1    5   29   15 o   98.853   2.6669   0.0000   0.0000  ?   ?    98.090   5.2726  ?   ?    98.853   2.6669      ?      ? 
1 1 1    5   29   16 o  130.559   2.8368   0.0000   0.0000  ?   ?   171.337   7.4073  ?   ?   130.559   2.8368      ?      ? 
1 1 1    5   29   17 o   74.773   3.2182   63.638   3.4950   46.838   8.0892   67.493   3.8754   67.559   5.9868   81.987   2.3634 -14.42820 6.436409 
1 1 1    5   29   18 o   59.512   5.7305   42.349   2.7074   32.497   11.696   42.907   2.7830   53.634   11.262   65.390   2.1280 -11.75562 11.46096 
1 1 1    5   29   19 o   57.201   3.4146   29.702   2.5083   38.700   7.7653   28.653   2.6504   61.031   6.3617   53.371   2.4830 7.660374 6.829113 
1 1 1    5   29   20 o   64.918   2.0735   0.0000   0.0000  ?   ?    42.342   2.6921  ?   ?    64.918   2.0735      ?      ? 
1 1 1    5   29   21 o   60.926   3.0332   41.033   2.5778   33.868   6.4542   42.393   2.8118   56.951   5.6665   64.900   2.1663 -7.949352 6.066421 
1 1 1    5   29   22 o   34.009   4.8252   12.062   2.3607   13.522   6.1133   11.807   2.5592   34.042   8.8851   33.975   3.7662 0.6643295E-01 9.650387 
1 1 1    5   29   23 o   48.521   3.6113   25.043   2.3638   24.177   6.3743   25.181   2.5452   47.169   6.7569   49.873   2.5517 -2.703762 7.222618 
1 1 1    5   29   24 o   24.583   4.5918   8.2634   2.2073   0.0552   6.1156   9.4928   2.3668   18.843   8.3131   30.322   3.9028 -11.47878 9.183664 
1 1 1    5   29   25 o   25.210   5.6043   7.3268   2.8303   6.9261   6.2353   7.4307   3.1764   24.834   9.3030   25.586   6.2519 -0.7520695 11.20860 
1 1 1    5   29   26 o   47.447   4.0099   25.700   3.0139   22.270   6.4157   26.672   3.4141   44.043   7.2834   50.852   3.3569 -6.808300 8.019768 
1 1 1    5   29   27 o   42.006   4.3424   18.863   2.9466   22.006   6.3259   17.992   3.3299   42.664   7.6949   41.347   4.0267 1.316711 8.684768 
1 1 1    5   29   28 o   30.788   5.3061   11.660   2.9270   11.556   6.0981   11.691   3.3364   28.920   9.3018   32.656   5.1084 -3.736013 10.61221 
1 1 1    5   29   29 o   26.943   4.9856   10.572   2.9905   3.2012   6.3121   12.705   3.3958   19.948   8.6253   33.939   5.0028 -13.99116 9.971124 
1 1 1    5   30    0 o  109.489   3.7614  116.899   7.0733  130.130   14.541  112.798   8.0956  113.115   6.4720  105.863   3.8346 0.000000 0.000000 
1 1 1    5   30    1 o   58.812   3.3850   32.806   2.9913   38.081   7.5033   31.809   3.2617   61.307   6.1194   56.316   2.8959 4.990826 6.770041 
1 1 1    5   30    2 o   81.944   2.9402   66.834   4.2356   69.089   8.3407   66.051   4.9168   82.749   5.0398   81.140   3.0298 1.608902 5.880404 
1 1 1    5   30    3 o   99.329   2.5861   95.982   4.1948  104.652   9.3084   93.773   4.6990  101.922   4.5664   96.735   2.4288 5.187653 5.172168 
1 1 1    5   30    4 o   87.799   2.7885   79.070   3.9919   74.814   8.5681   80.249   4.5114   86.117   4.9747   89.481   2.5209 -3.363731 5.576953 
1 1 1    5   30    5 o  102.234   2.6843  106.838   4.5243  101.883   9.5854  108.258   5.1319  100.534   4.7673  103.935   2.4688 -3.401421 5.368583 
1 1 1    5   30    6 o   60.591   4.4419   36.941   5.2574   38.545   8.4665   35.935   6.7073   61.571   6.8754   59.612   5.6259 1.959282 8.883740 
1 1 1    5   30    7 o   90.297   2.9989   81.688   4.1014   82.665   9.8593   81.483   4.5102   90.429   5.4514   90.165   2.5011 0.2645798 5.997784 
1 1 1    5   30    8 o   53.187   5.9886   27.621   3.4801   32.082   12.060   27.216   3.6347   54.329   11.457   52.045   3.4919 2.283649 11.97720 
1 1 1    5   30    9 f   76.504   3.3608   59.259   3.6665   58.847   9.4415   59.332   3.9788   76.090   6.2042   76.917   2.5864 -0.8271408 6.721695 
1 1 1    5   30   10 o   78.567   3.3766   71.438   3.8578   49.381   8.7635   76.740   4.2965   69.652   6.2909   87.482   2.4556 -17.82979 6.753159 
1 1 1    5   30   11 o  111.979   2.6432  124.391   4.8163  129.345   10.614  123.106   5.4047  113.156   4.6901  110.801   2.4389 2.355225 5.286386 
1 1 1    5   30   12 o   73.181   3.5910   52.006   4.8874   60.347   8.9727   48.487   5.8278   77.035   5.8238   69.328   4.2031 7.706665 7.182085 
1 1 1    5   30   13 o  147.588   3.0810   0.0000   0.0000  ?   ?   218.942   9.0943  ?   ?   147.588   3.0810      ?      ? 
1 1 1    5   30   14 o   97.369   2.7577   98.756   4.3084   90.626   9.3632  100.939   4.8526   94.457   4.9563  100.281   2.4195 -5.823456 5.515356 
1 1 1    5   30   15 o   59.158   4.1282   40.986   3.5888   28.274   7.9967   44.193   4.0159   52.061   7.6802   66.255   3.0306 -14.19401 8.256473 
1 1 1    5   30   16 o   64.107   3.3718   41.005   3.0616   42.927   8.0370   40.679   3.3113   64.593   6.2212   63.620   2.6024 0.9733391 6.743617 
1 1 1    5   30   17 o   96.406   2.5351  100.762   4.0913   81.402   8.0857  107.424   4.7433   89.409   4.5217  103.402   2.2936 -13.99357 5.070187 
1 1 1    5   30   18 o   23.595   5.2378   6.4009   2.3338  -0.1371   7.3786   7.1277   2.4602   21.216   9.2510   25.973   4.9147 -4.757151 10.47550 
1 1 1    5   30   19 o   54.179   3.3902   26.472   2.2083   35.185   7.3896   25.618   2.3140   57.904   6.3809   50.454   2.2932 7.450500 6.780429 
1 1 1    5   30   20 o   64.360   2.9981   44.185   2.7488   40.139   6.8868   44.951   2.9980   61.927   5.5604   66.792   2.2442 -4.865322 5.996230 
1 1 1    5   30   21 o   30.163   4.7936   8.1174   2.0627   13.058   5.8437   7.4142   2.2046   33.473   8.6639   26.853   4.1049 6.620489 9.587101 
1 1 1    5   30   22 o   18.820   5.4505   1.9331   2.6609   3.8612   6.1353   1.4864   2.9531   22.152   8.9473   15.488   6.2274 6.663971 10.90110 
1 1 1    5   30   23 o   19.665   5.4712   3.0454   2.6443   4.1884   5.9894   2.7686   2.9471   22.052   8.8678   17.277   6.4109 4.775488 10.94245 
1 1 1    5   30   24 f   27.850   4.9049   11.873   2.3765  -1.6479   8.3002   13.080   2.4803   20.068   9.1716   35.632   3.4804 -15.56478 9.809757 
1 1 1    5   30   25 o   18.042   5.0417   2.9496   2.5020  -1.5916   6.1740   3.8419   2.7368   17.357   7.9233   18.727   6.2369 -1.369835 10.08348 
1 1 1    5   30   26 o   45.641   4.3637   24.491   2.7198   21.773   6.6260   25.042   2.9827   41.965   8.1867   49.317   3.0240 -7.351864 8.727307 
1 1 1    5   30   27 o   23.558   5.0867   7.3630   2.5212   3.5235   6.1569   8.1365   2.7636   20.355   8.6515   26.760   5.3527 -6.405481 10.17348 
1 1 1    5   30   28 o   15.394   5.0188  -0.9136   2.8774   1.1023   6.3602  -1.4324   3.2265   18.450   8.2814   12.338   5.6720 6.112108 10.03757 
1 1 1    5   31    0 f   24.516   9.4295   7.4738   5.5582   12.789   11.670   5.9143   6.3211   28.879   15.269   20.154   11.069 0.000000 0.000000 
1 1 1    5   31    1 o   83.073   2.9364   75.749   4.0813   57.773   7.9421   82.200   4.7575   75.603   5.2525   90.543   2.6272 -14.93916 5.872884 
1 1 1    5   31    2 o   35.907   5.5923   15.108   3.0315   10.403   7.5913   16.000   3.3066   31.949   10.387   39.865   4.1473 -7.916336 11.18453 
1 1 1    5   31    3 o   97.001   2.8523   0.0000   0.0000  ?   ?    94.403   5.5335  ?   ?    97.001   2.8523      ?      ? 
1 1 1    5   31    4 o  208.563   3.2185  438.439   12.994  440.081   21.245  437.458   16.425  208.649   5.0911  208.477   3.9392 0.1717377 6.437099 
1 1 1    5   31    5 o  116.993   2.5861  135.451   5.1270  141.887   10.698  133.533   5.8415  118.591   4.5105  115.395   2.5311 3.195717 5.172136 
1 1 1    5   31    6 o   64.431   3.9009   46.573   3.8799   34.992   8.3689   49.744   4.3789   58.485   7.1547   70.376   3.1110 -11.89179 7.801863 
1 1 1    5   31    7 o  154.645   3.2120   0.0000   0.0000  ?   ?   240.277   9.9344  ?   ?   154.645   3.2120      ?      ? 
1 1 1    5   31    8 o   65.984   3.7562   44.759   3.7036   43.123   8.9265   45.099   4.0704   64.956   6.8711   67.012   3.0371 -2.055321 7.512413 
1 1 1    5   31    9 o   52.482   5.4338   19.433   3.1794   41.354   12.732   17.975   3.2834   62.725   10.149   42.239   3.8867 20.48524 10.86765 
1 1 1    5   31   10 o   86.938   3.0005   75.507   3.9508   77.531   9.5249   75.087   4.3419   87.367   5.4511   86.509   2.5095 0.8587112 6.000975 
1 1 1    5   31   11 o   53.553   4.1832   26.870   3.4013   33.106   8.5113   25.685   3.7104   56.621   7.5160   50.484   3.6749 6.137375 8.366316 
1 1 1    5   31   12 o   61.719   4.2531   40.132   4.8237   36.120   8.4860   42.048   5.8631   59.055   7.1849   64.384   4.5532 -5.329636 8.506125 
1 1 1    5   31   13 o   54.257   6.6964   42.027   3.8107   20.297   12.111   44.414   4.0146   42.091   13.047   66.423   3.0220 -24.33125 13.39275 
1 1 1    5   31   14 o   48.988   6.5378   27.231   3.8697   24.165   11.721   27.606   4.0995   45.736   12.473   52.241   3.9236 -6.505547 13.07555 
1 1 1    5   31   15 o   43.709   5.0361   20.037   2.8188   20.587   7.9315   19.958   3.0157   42.968   9.4838   44.450   3.3922 -1.481564 10.07219 
1 1 1    5   31   16 o   52.716   4.0994   29.229   2.8886   28.045   7.8981   29.411   3.1036   51.428   7.6788   54.004   2.8735 -2.576469 8.198830 
1 1 1    5   31   17 o   40.896   6.3467   17.170   2.7397   20.194   10.743   16.959   2.8334   40.890   12.212   40.901   3.4637 -0.1093292E-01 12.69337 
1 1 1    5   31   18 o   43.056   5.0318   23.420   3.0900   15.145   6.8983   25.497   3.4562   36.038   9.4533   50.075   3.4510 -14.03718 10.06355 
1 1 1    5   31   19 o   38.249   5.1506   19.243   2.9349   11.220   6.6149   21.210   3.2748   30.912   9.6546   45.585   3.5920 -14.67267 10.30116 
1 1 1    5   31   20 o   45.254   4.6950   27.305   2.5507   16.021   6.5943   29.291   2.7660   36.712   9.0312   53.795   2.5709 -17.08223 9.390020 
1 1 1    5   31   21 o   41.633   6.1580   23.066   3.1326   16.198   9.8477   23.840   3.3042   35.003   11.831   48.263   3.4231 -13.25916 12.31596 
1 1 1    5   31   22 o   17.775   5.2671   1.8324   2.3879   1.9222   6.3585   1.8176   2.5764   20.336   8.7220   15.215   5.9073 5.121111 10.53427 
1 1 1    5   31   23 o   49.044   4.4415   30.994   2.7520   20.383   6.7240   33.130   3.0162   41.040   8.4806   57.048   2.6436 -16.00743 8.883077 
1 1 1    5   31   24 o   56.712   3.9150   37.520   4.0214   27.436   6.6517   43.328   5.0485   49.081   6.7763   64.343   3.9231 -15.26190 7.829981 
1 1 1    5   31   25 o   34.799   5.0295   16.670   2.6337   10.438   6.2636   18.009   2.9028   27.973   9.4353   41.625   3.4868 -13.65230 10.05892 
1 1 1    5   31   26 o   17.067   5.0280   2.2904   2.6562  -1.9281   6.2185   3.2319   2.9377   16.673   7.7455   17.460   6.4132 -0.7869492 10.05595 
1 1 1    5   31   27 o   22.664   5.3318   7.3909   3.0953  -5.9400   9.6751   8.9109   3.2669   18.028   8.7229   27.299   6.1337 -9.271217 10.66352 
1 1 1    5   32    0 o   41.793   8.6240   18.300   5.6232   30.739   11.555   14.441   6.4369   50.209   13.350   33.376   10.922 0.000000 0.000000 
1 1 1    5   32    1 o   37.871   5.3214   15.944   2.9002   13.486   7.2731   16.409   3.1625   35.378   9.8955   40.363   3.9175 -4.984932 10.64276 
1 1 1    5   32    2 o  117.627   2.6608  137.954   5.7993  142.832   10.465  135.793   6.9668  118.970   4.3983  116.284   2.9956 2.686256 5.321508 
1 1 1    5   32    3 o  132.703   2.6125  178.460   6.5299  173.619   11.247  180.921   8.0203  131.187   4.2865  134.219   2.9877 -3.032730 5.224999 
1 1 1    5   32    4 o   53.949   4.1605   30.266   3.4010   28.563   8.0032   30.641   3.7571   52.700   7.5931   55.197   3.4034 -2.496861 8.320977 
1 1 1    5   32    5 o   64.262   3.7121   41.379   3.9432   42.775   8.4793   40.994   4.4541   64.696   6.5531   63.828   3.4892 0.8682022 7.424140 
1 1 1    5   32    6 o  178.365   2.8365  320.910   9.2173  320.685   16.984  321.004   10.974  178.009   4.7705  178.721   3.0701 -0.7119904 5.673081 
1 1 1    5   32    7 o  108.783   2.7812  123.256   5.4149  110.365   9.9751  128.642   6.4476  104.398   4.7775  113.167   2.8487 -8.768723 5.562304 
1 1 1    5   32    8 o  121.306   2.7921  154.518   6.4753  122.878   10.107  176.546   8.4333  110.148   4.5880  132.464   3.1832 -22.31541 5.584142 
1 1 1    5   32    9 o   77.570   3.1275   59.016   3.6011   64.002   9.0137   58.069   3.9282   79.114   5.6967   76.027   2.5834 3.086441 6.255077 
1 1 1    5   32   10 o   40.628   5.2047   14.498   2.8615   22.100   8.2847   13.468   3.0491   44.790   9.5330   36.466   4.1808 8.323662 10.40946 
1 1 1    5   32   11 o   26.821   5.9928   7.7714   3.1451   4.1571   7.9263   8.4468   3.4263   25.510   10.225   28.133   6.2536 -2.623108 11.98565 
1 1 1    5   32   12 o  111.472   2.9532  127.454   6.4742  116.344   9.8371  135.944   8.5990  106.976   4.5978  115.969   3.7075 -8.992775 5.906363 
1 1 1    5   32   13 o   52.687   3.7428   24.065   2.8559   35.481   7.8641   22.331   3.0652   58.349   6.7389   47.024   3.2591 11.32436 7.485612 
1 1 1    5   32   14 o   27.727   6.0667   8.1676   3.2711   7.5724   7.3242   8.3160   3.6559   27.779   10.134   27.675   6.6730 0.1032753 12.13346 
1 1 1    5   32   15 o   76.146   3.1774   64.237   3.9619   50.472   7.9818   68.737   4.5638   69.746   5.7220   82.547   2.7644 -12.80064 6.354771 
1 1 1    5   32   16 o   64.959   3.3278   51.145   3.1492   32.144   6.8703   56.199   3.5434   55.243   6.2183   74.676   2.3725 -19.43393 6.655527 
1 1 1    5   32   17 o   44.003   5.2507   28.291   2.8083   12.707   7.3058   30.993   3.0420   32.662   10.135   55.343   2.7483 -22.68061 10.50131 
1 1 1    5   32   18 o   79.474   3.0573   71.199   3.9953   54.085   7.8975   77.085   4.6317   71.681   5.5088   87.267   2.6537 -15.58620 6.114685 
1 1 1    5   32   19 o   29.681   5.1011   12.448   2.5637   3.4467   7.1752   13.766   2.7449   22.760   9.4881   36.603   3.7495 -13.84396 10.20212 
1 1 1    5   32   20 o   20.672   5.7083   4.0749   2.6358  -2.7861   9.3297   4.6701   2.7478   20.804   9.5964   20.540   6.1844 0.2640419 11.41656 
1 1 1    5   32   21 o   48.063   3.3818   0.0000   0.0000  ?   ?    23.751   3.2508  ?   ?    48.063   3.3818      ?      ? 
1 1 1    5   32   22 o   34.604   5.7248   16.533   2.6168   10.532   8.7990   17.115   2.7408   28.461   10.944   40.748   3.3631 -12.28692 11.44950 
1 1 1    5   32   23 o   46.062   5.8397   27.907   2.8036   22.995   9.4321   28.384   2.9363   39.494   11.341   52.631   2.7895 -13.13739 11.67939 
1 1 1    5   32   24 o   44.492   4.6666   26.099   3.0783   16.599   6.2054   29.201   3.5453   35.915   8.7150   53.069   3.3403 -17.15415 9.333227 
1 1 1    5   32   25 o   22.813   6.1296   5.5456   2.6246   6.2629   10.231   5.4950   2.7155   24.048   10.662   21.579   6.0500 2.469557 12.25924 
1 1 1    5   32   26 o   20.736   5.7016   5.0408   2.6655   1.4516   9.6367   5.3381   2.7737   20.519   9.5744   20.954   6.1936 -0.4350033 11.40310 
1 1 1    5   33    0 o  117.298   3.7198  131.106   7.5203  156.796   15.641  123.382   8.5767  123.979   6.3432  110.617   3.8872 0.000000 0.000000 
1 1 1    5   33    1 o  166.654   2.6971  278.607   8.1959  284.262   15.156  276.270   9.7433  167.539   4.5233  165.770   2.9388 1.769653 5.394112 
1 1 1    5   33    2 o   89.772   2.7361   82.363   4.2048   79.392   8.4607   83.338   4.8456   88.460   4.7822   91.085   2.6600 -2.624763 5.472220 
1 1 1    5   33    3 o   86.929   2.8021   77.773   4.0048   73.835   8.4964   78.898   4.5409   85.227   4.9846   88.632   2.5617 -3.404984 5.604276 
1 1 1    5   33    4 o   50.853   4.2904   26.707   3.6116   26.180   7.6279   26.860   4.1004   50.163   7.6031   51.542   3.9777 -1.378979 8.580761 
1 1 1    5   33    5 o   89.776   2.7989   79.868   4.2423   84.625   8.9144   78.475   4.8236   91.205   4.8870   88.348   2.7299 2.857170 5.597800 
1 1 1    5   33    6 o   68.312   3.4046   48.390   3.7421   45.851   8.1571   49.067   4.2114   66.808   6.1048   69.816   3.0161 -3.007545 6.809227 
1 1 1    5   33    7 o   74.711   3.3192   59.720   3.8792   51.830   8.5698   61.754   4.3504   71.058   6.0301   78.364   2.7758 -7.306038 6.638316 
1 1 1    5   33    8 o   52.911   6.3208   35.856   3.5981   23.283   11.318   37.269   3.7949   44.992   12.251   60.829   3.1193 -15.83647 12.64165 
1 1 1    5   33    9 f   47.569   5.3235   29.503   3.3621   16.619   7.9060   32.347   3.7147   38.506   10.129   56.631   3.2798 -18.12532 10.64704 
1 1 1    5   33   10 o  117.387   2.6913  141.123   5.7422  135.901   10.513  143.343   6.8549  115.494   4.5515  119.279   2.8735 -3.785294 5.382652 
1 1 1    5   33   11 o   65.516   3.5959   48.057   3.7087   37.352   7.8460   51.137   4.2085   59.835   6.5564   71.198   2.9555 -11.36246 7.191727 
1 1 1    5   33   12 o   34.194   5.5441   14.132   3.0511   9.6803   7.3074   15.072   3.3578   29.959   10.191   38.429   4.3689 -8.469584 11.08812 
1 1 1    5   33   13 f   54.604   3.9147   32.997   3.4066   27.314   7.2022   34.634   3.8665   50.742   7.0969   58.466   3.3066 -7.724251 7.829418 
1 1 1    5   33   14 o   44.374   4.6539   21.994   2.7447   19.922   7.0792   22.361   2.9776   41.795   8.7509   46.952   3.1709 -5.157234 9.307699 
1 1 1    5   33   15 o   67.589   3.2825   52.126   3.1898   40.064   7.5211   54.772   3.5222   61.502   6.1145   73.676   2.3904 -12.17320 6.565088 
1 1 1    5   33   16 o   82.452   4.3331   83.374   4.5662   57.417   11.830   87.918   4.9498   71.702   8.2494   93.202   2.6554 -21.50001 8.666253 
1 1 1    5   33   17 o   37.454   5.1622   14.688   2.5621   17.203   7.2860   14.333   2.7369   37.532   9.6534   37.376   3.6613 0.1555939 10.32440 
1 1 1    5   33   18 o   54.106   4.0797   35.715   2.8970   25.173   7.3142   37.677   3.1551   47.262   7.7380   60.950   2.5883 -13.68826 8.159392 
1 1 1    5   33   19 o   28.783   4.6508   13.028   2.5888  -0.6975   6.8432   15.321   2.7966   19.033   8.5645   38.533   3.6288 -19.50050 9.301524 
1 1 1    5   33   20 o   25.065   5.3903   6.4149   2.1418   8.4167   6.5413   6.1745   2.2667   26.403   9.5822   23.727   4.9398 2.675938 10.78052 
1 1 1    5   33   21 o   53.090   5.4966   31.885   2.8558   34.557   10.436   31.668   2.9691   50.489   10.665   55.691   2.6657 -5.201656 10.99326 
1 1 1    5   33   22 o   29.262   6.0066   10.334   2.5534   9.9181   9.9436   10.363   2.6420   27.222   11.248   31.302   4.2202 -4.079597 12.01329 
1 1 1    5   33   23 o   22.197   6.1219   4.8075   2.5355   6.1740   9.9308   4.7122   2.6225   24.251   10.652   20.143   6.0371 4.108055 12.24371 
1 1 1    5   33   24 o   23.719   6.2906   6.7438   3.2033   5.7782   10.302   6.8471   3.3704   23.751   10.603   23.687   6.7724 0.6425476E-01 12.58124 
1 1 1    5   34    0 o   60.164   5.6640   33.749   5.3689   46.981   12.450   30.727   5.9507   66.045   9.8540   54.283   5.5875 0.000000 0.000000 
1 1 1    5   34    1 o   42.230   5.1210   22.456   2.9498   13.865   7.0604   24.273   3.2467   35.395   9.6928   49.065   3.3085 -13.67050 10.24191 
1 1 1    5   34    2 o   49.248   3.9976   24.702   3.0086   25.063   7.1228   24.624   3.3193   49.086   7.2555   49.410   3.3589 -0.3239784 7.995264 
1 1 1    5   34    3 o   47.552   3.9987   22.403   2.9683   24.451   6.9633   21.949   3.2814   48.480   7.1816   46.624   3.5190 1.855736 7.997427 
1 1 1    5   34    4 o   50.024   3.9288   23.993   3.2122   28.649   7.2411   22.852   3.5842   52.518   6.8940   47.530   3.7705 4.987690 7.857665 
1 1 1    5   34    5 o   68.528   3.6743   48.433   4.8851   46.417   7.8340   49.715   6.2489   67.149   5.8333   69.907   4.4694 -2.758751 7.348663 
1 1 1    5   34    6 o  104.140   2.7016  111.318   5.0420  106.715   9.4369  113.157   5.9648  102.294   4.6126  105.985   2.8140 -3.691032 5.403216 
1 1 1    5   34    7 o   53.698   6.1794   38.661   3.8259   22.535   10.717   41.016   4.0958   43.677   11.934   63.718   3.2140 -20.04123 12.35888 
1 1 1    5   34    8 o   16.851   5.3664  -0.2450   2.7919  -4.0286   7.7556   0.3183   2.9925   19.379   8.8604   14.324   6.0571 5.055088 10.73287 
1 1 1    5   34    9 o   32.296   5.7820   9.5741   2.9177   15.110   7.4934   8.5848   3.1677   36.286   10.007   28.306   5.7952 7.979603 11.56408 
1 1 1    5   34   10 o   35.349   5.4965   15.355   3.0567   10.428   7.2599   16.417   3.3699   30.602   10.158   40.095   4.2024 -9.493217 10.99293 
1 1 1    5   34   11 o   55.694   3.5581   30.179   2.7602   34.888   7.5360   29.449   2.9663   57.399   6.5646   53.989   2.7471 3.409752 7.116239 
1 1 1    5   34   12 o   22.523   5.8541   3.2151   2.3408   8.9637   7.2469   2.5455   2.4734   28.505   10.111   16.541   5.9031 11.96471 11.70826 
1 1 1    5   34   13 o   19.153   5.6454   1.3510   2.4196   4.8321   7.1506   0.9008   2.5713   24.272   9.7188   14.033   5.7468 10.23840 11.29074 
1 1 1    5   34   14 o   60.047   3.6997   41.419   3.0550   32.630   7.6133   43.106   3.3354   54.816   6.9444   65.277   2.5548 -10.46061 7.399434 
1 1 1    5   34   15 o   61.982   3.4613   46.618   3.4415   28.174   6.4780   53.870   4.0621   51.118   6.3363   72.847   2.7881 -21.72918 6.922626 
1 1 1    5   34   16 o   31.883   5.3147   13.227   2.5258   8.2763   7.1274   13.938   2.7011   26.954   9.9761   36.812   3.6688 -9.858866 10.62930 
1 1 1    5   34   17 o   44.572   4.7376   22.914   2.4275   21.092   7.3249   23.139   2.5729   41.456   9.0831   47.688   2.6976 -6.232136 9.475262 
1 1 1    5   34   18 o   24.048   5.2701   7.0268   2.4541   3.4982   6.7554   7.5633   2.6340   21.861   9.1654   26.236   5.2050 -4.374903 10.54020 
1 1 1    5   34   19 o   20.591   6.0900   2.8307   2.4595   5.5985   9.3937   2.6270   2.5483   24.770   10.612   16.412   5.9784 8.357685 12.18004 
1 1 1    5   34   20 o   29.445   6.0989   10.669   2.9968   10.091   9.5600   10.732   3.1559   27.369   11.123   31.521   5.0060 -4.152739 12.19775 
1 1 1    5   34   21 o   49.475   5.6941   27.654   2.8559   32.037   10.257   27.286   2.9735   47.414   11.017   51.535   2.8849 -4.121063 11.38824 
1 1 1    5   34   22 o   54.261   2.8410   0.0000   0.0000  ?   ?    30.362   3.0831  ?   ?    54.261   2.8410      ?      ? 
1 1 1    5   34   23 o   20.361   6.2213   3.3190   3.0780   6.4138   10.225   3.0106   3.2277   23.530   10.532   17.192   6.6250 6.337530 12.44259 
1 1 1    5   35    0 o  113.202   4.2375  131.988   9.4126  129.235   14.420  134.031   12.425  111.905   6.4884  114.499   5.4521 0.000000 0.000000 
1 1 1    5   35    1 o   23.967   5.6500   5.4767   2.5882   6.1277   6.4481   5.3517   2.8258   25.607   9.4866   22.328   6.1398 3.278854 11.30009 
1 1 1    5   35    2 o   62.099   3.4180   44.318   3.2279   32.024   6.9868   47.655   3.6396   55.423   6.3032   68.775   2.6460 -13.35222 6.836050 
1 1 1    5   35    3 o   34.902   5.2262   13.412   2.9839   12.525   6.5198   13.647   3.3560   33.280   9.3886   36.525   4.5942 -3.244492 10.45240 
1 1 1    5   35    4 o   61.128   3.4978   43.348   3.2523   30.585   6.9795   46.888   3.6757   54.057   6.4556   68.198   2.6949 -14.14127 6.995554 
1 1 1    5   35    5 f   31.657   5.9767   11.525   3.7475   9.6405   6.6374   12.407   4.5404   29.582   9.7127   33.732   6.9676 -4.149984 11.95343 
1 1 1    5   35    6 o   44.578   5.2451   27.569   3.1623   13.245   7.2299   30.958   3.5165   33.863   9.9966   55.293   3.1799 -21.43097 10.49015 
1 1 1    5   35    7 o   23.898   6.0028   5.9249   3.0199   0.8434   8.8118   6.6011   3.2146   23.235   10.121   24.561   6.4581 -1.325842 12.00556 
1 1 1    5   35    8 o   32.528   5.4193   13.352   2.9352   8.0323   7.0448   14.469   3.2288   27.523   9.9485   37.533   4.3013 -10.00950 10.83854 
1 1 1    5   35    9 o   51.513   4.1029   29.558   3.1084   25.349   7.3157   30.485   3.4337   48.231   7.5840   54.796   3.1332 -6.564724 8.205727 
1 1 1    5   35   10 f   70.098   3.2013   54.298   3.5743   44.695   7.5580   57.065   4.0566   65.098   5.8050   75.098   2.7009 -9.999672 6.402592 
1 1 1    5   35   11 o   53.794   4.1055   30.440   4.1691   31.217   7.2068   30.048   5.1111   53.816   6.6958   53.771   4.7526 0.4427338E-01 8.211067 
1 1 1    5   35   12 o   41.413   4.7076   18.013   2.8884   20.156   6.8918   17.557   3.1813   41.508   8.5922   41.318   3.8498 0.1901131 9.415251 
1 1 1    5   35   13 o   38.753   4.8579   15.503   2.7414   18.500   6.8412   14.930   2.9921   39.445   8.8853   38.062   3.9306 1.382359 9.715871 
1 1 1    5   35   14 o   36.614   5.2992   18.549   2.6163   10.594   7.1963   19.761   2.8084   29.272   10.105   43.955   3.1946 -14.68374 10.59841 
1 1 1    5   35   15 o   36.360   5.9511   16.567   2.6042   14.177   9.2338   16.773   2.7144   32.314   11.418   40.407   3.3588 -8.092808 11.90219 
1 1 1    5   35   16 o   51.316   5.2355   25.621   2.7627   36.187   10.340   24.808   2.8669   53.350   10.059   49.282   2.9087 4.068325 10.47109 
1 1 1    5   35   17 o   21.623   6.2917   3.7071   2.9908   5.2999   9.6495   3.5378   3.1457   24.746   10.682   18.500   6.6517 6.245979 12.58348 
1 1 1    5   35   18 o   34.217   6.0869   13.646   2.5767   16.166   9.5280   13.447   2.6764   32.543   11.589   35.890   3.7286 -3.346668 12.17389 
1 1 1    5   35   19 o   28.036   6.4211   7.1782   2.3706   15.609   9.9181   6.6673   2.4413   31.674   11.759   24.399   5.1616 7.274813 12.84212 
1 1 1    5   35   20 o   30.937   6.2292   11.293   2.6420   14.727   10.219   11.047   2.7350   29.716   11.710   32.158   4.2525 -2.441870 12.45845 
1 1 1    5   35   21 o   30.044   6.1253   12.258   3.2245   10.474   10.129   12.459   3.4015   26.436   11.160   33.653   5.0538 -7.217129 12.25062 
1 1 1    5   36    0 o   38.425   8.2773   22.101   6.0013   13.352   10.244   26.672   7.4050   27.824   14.415   49.027   8.1400 0.000000 0.000000 
1 1 1    5   36    1 o   47.612   3.4486   20.510   2.4953   28.452   6.3777   19.074   2.7114   51.872   6.1475   43.353   3.1272 8.518696 6.897201 
1 1 1    5   36    2 o   53.321   3.3712   29.593   2.7096   29.127   6.4573   29.693   2.9851   52.466   6.1538   54.176   2.7550 -1.710159 6.742347 
1 1 1    5   36    3 o   70.193   2.8633   49.579   3.5395   52.576   6.9727   48.539   4.1081   71.191   4.8972   69.196   2.9685 1.994598 5.726599 
1 1 1    5   36    4 o   53.639   3.4960   31.597   2.8493   27.131   6.4700   32.671   3.1736   50.470   6.4098   56.809   2.7932 -6.338749 6.991931 
1 1 1    5   36    5 o   64.550   3.3269   43.229   3.9500   42.935   7.1208   43.360   4.7473   63.946   5.5678   65.154   3.6431 -1.208824 6.653806 
1 1 1    5   36    6 o   51.170   5.2738   30.109   4.0744   26.531   8.8629   31.068   4.5879   47.387   9.6863   54.953   4.1744 -7.565704 10.54755 
1 1 1    5   36    7 o   58.776   3.6915   41.247   3.1058   28.656   7.1049   44.221   3.4532   51.444   6.9055   66.108   2.6118 -14.66475 7.382914 
1 1 1    5   36    8 o   34.429   5.1748   13.467   2.7314   12.774   6.5505   13.613   3.0052   32.537   9.4867   36.321   4.1370 -3.784149 10.34952 
1 1 1    5   36    9 o   31.185   5.2397   12.158   2.7422   8.2312   6.4968   13.009   3.0248   26.924   9.5713   35.446   4.2668 -8.521736 10.47932 
1 1 1    5   36   10 o   48.801   4.6084   31.056   3.0922   18.338   6.6801   34.525   3.4884   39.363   8.7166   58.240   2.9949 -18.87704 9.216769 
1 1 1    5   36   11 o   33.953   5.9698   13.683   3.9272   14.053   6.5576   13.476   4.9039   33.710   9.3856   34.197   7.3801 -0.4873657 11.93965 
1 1 1    5   36   12 o   20.261   5.0025   4.1633   2.1664   4.2960   4.8947   4.1309   2.4159   21.160   8.1574   19.362   5.7928 1.797520 10.00495 
1 1 1    5   36   13 o   30.238   6.2632   9.9225   2.4520   11.293   10.538   9.8441   2.5212   29.732   11.836   30.743   4.1004 -1.010584 12.52646 
1 1 1    5   36   14 o   26.739   5.0731   0.0000   0.0000  ?   ?    7.8344   2.6147  ?   ?    26.739   5.0731      ?      ? 
1 1 1    5   36   15 o   19.852   5.7003   3.6065   2.4740  -3.1174   10.091   4.0365   2.5518   20.676   9.6898   19.027   6.0069 1.649010 11.40062 
1 1 1    5   36   16 o   49.597   5.7599   26.838   2.8039   33.457   10.609   26.341   2.9072   48.530   11.157   50.664   2.8691 -2.134125 11.51976 
1 1 1    5   36   17 o   35.908   6.1552   13.457   2.5013   20.719   9.7326   12.943   2.5882   36.602   11.749   35.213   3.6750 1.388241 12.31040 
1 1 1    5   36   18 o   27.598   6.2382   9.7923   3.1407   9.2530   9.9053   9.8525   3.3116   25.988   11.006   29.208   5.8756 -3.219648 12.47646 
1 1 1    5   36   19 o   30.566   6.8838   11.977   3.8581   16.345   10.366   11.274   4.1567   30.737   11.867   30.396   6.9808 0.3410740 13.76758 
1 1 1    5   36   20 o   25.188   6.8087   6.1372   3.1614   17.726   10.187   4.9021   3.3256   30.367   11.755   20.009   6.8734 10.35827 13.61732 
1 1 1    5   37    0 o   18.666   8.2073   3.7477   5.5390   7.0852   10.052   2.2925   6.6376   21.487   13.000   15.844   10.022 0.000000 0.000000 
1 1 1    5   37    1 f   31.463   4.8630   10.060   2.2350   12.442   5.9226   9.6650   2.4135   32.293   8.8925   30.633   3.9393 1.660067 9.725986 
1 1 1    5   37    2 o   31.689   5.0708   11.937   2.6137   9.7325   6.0147   12.450   2.9021   28.676   9.2394   34.701   4.1815 -6.024694 10.14157 
1 1 1    5   37    3 f   64.718   2.7506   39.751   2.8739   49.110   6.6318   37.587   3.1888   68.533   4.8384   60.903   2.6180 7.630669 5.501228 
1 1 1    5   37    4 o   43.503   4.2329   20.005   2.6789   21.123   6.4449   19.772   2.9454   43.020   7.7755   43.985   3.3482 -0.9651031 8.465775 
1 1 1    5   37    5 o   60.035   3.5088   39.199   3.8685   33.832   6.6965   41.887   4.7394   56.218   5.9559   63.852   3.7112 -7.634411 7.017513 
1 1 1    5   37    6 o   71.257   3.5329   54.690   3.3552   51.457   9.1059   55.197   3.6091   68.675   6.6297   73.840   2.4439 -5.164528 7.065836 
1 1 1    5   37    7 o   25.127   4.9207   8.1143   2.3967   2.2234   6.3843   9.0807   2.5859   20.741   8.8124   29.513   4.3809 -8.772043 9.841317 
1 1 1    5   37    8 o   28.120   5.0979   8.3965   2.3608   10.390   5.6613   7.9768   2.5974   29.140   8.8978   27.099   4.9785 2.040873 10.19585 
1 1 1    5   37    9 o   45.355   6.4444   25.461   3.1686   24.133   11.095   25.579   3.3063   40.794   12.456   49.916   3.3119 -9.122234 12.88874 
1 1 1    5   37   10 o   74.756   4.2167   55.010   3.7936   68.678   12.278   53.567   3.9888   77.002   7.9723   72.510   2.7505 4.492531 8.433434 
1 1 1    5   37   11 o   19.522   5.9429   2.5523   2.6381  -1.2514   10.372   2.8154   2.7278   22.045   10.149   16.999   6.1860 5.046721 11.88586 
1 1 1    5   37   12 o   56.209   4.9939   31.147   2.8187   42.179   11.133   30.391   2.9136   57.836   9.6247   54.583   2.6690 3.252876 9.987871 
1 1 1    5   37   13 o   36.003   6.1698   17.544   2.6770   14.043   10.430   17.791   2.7698   30.533   11.879   41.472   3.3393 -10.93836 12.33967 
1 1 1    5   37   14 o   33.454   4.0964   0.0000   0.0000  ?   ?    11.799   2.7408  ?   ?    33.454   4.0964      ?      ? 
1 1 1    5   37   15 o   42.920   6.2673   26.328   3.2637   19.414   10.289   27.102   3.4415   34.724   12.074   51.116   3.3663 -16.39268 12.53463 
1 1 1    5   37   16 o   49.433   6.2198   33.404   3.4958   28.303   10.558   34.032   3.7048   41.658   12.011   57.209   3.2380 -15.55075 12.43954 
1 1 1    5   37   17 o   30.777   6.3307   12.028   3.2156   13.697   10.142   11.842   3.3905   28.794   11.556   32.759   5.1748 -3.965824 12.66145 
1 1 1    5   37   18 o   30.572   6.0977   12.433   2.7889   13.665   10.372   12.337   2.8956   27.407   11.415   33.738   4.2913 -6.330904 12.19543 
1 1 1    5   38    0 o   41.589   7.9555   23.934   5.5196   19.401   9.6367   26.148   6.7335   34.385   14.196   48.793   7.1851 0.000000 0.000000 
1 1 1    5   38    1 f   35.006   4.6413   13.838   2.7449   13.438   5.4539   13.974   3.1766   33.454   8.2031   36.558   4.3445 -3.103935 9.282508 
1 1 1    5   38    2 o   44.113   3.5466   15.116   2.6613   34.468   6.0123   10.401   2.9679   56.814   5.2912   31.412   4.7242 25.40213 7.093291 
1 1 1    5   38    3 o   48.394   3.4390   22.834   2.6094   28.103   6.2197   21.708   2.8746   50.739   6.1290   46.048   3.1213 4.690979 6.878026 
1 1 1    5   38    4 o   24.287   4.4428   7.7025   2.2559   2.2573   4.7655   9.2750   2.5610   18.789   7.7763   29.785   4.2990 -10.99574 8.885568 
1 1 1    5   38    5 o   23.244   7.2474   0.0000   0.0000  ?   ?    6.2239   3.7296  ?   ?    23.244   7.2474      ?      ? 
1 1 1    5   38    6 o   29.675   5.4168   13.375   2.6427  -1.8308   10.609   14.381   2.7287   22.059   10.197   37.291   3.6586 -15.23245 10.83359 
1 1 1    5   38    7 o   19.411   6.1915   1.1574   2.5088   4.1782   10.621   0.9789   2.5819   24.892   10.972   13.931   5.7407 10.96145 12.38303 
1 1 1    5   38    8 f   32.334   5.9281   14.803   2.6193   6.6824   10.877   15.303   2.6988   26.199   11.325   38.468   3.5078 -12.26846 11.85625 
1 1 1    5   38    9 o   50.498   5.4756   24.611   2.7195   37.543   10.769   23.730   2.8106   52.886   10.555   48.110   2.9210 4.776264 10.95128 
1 1 1    5   38   10 o   36.689   6.3461   14.437   2.5118   21.256   10.462   14.020   2.5875   36.645   12.194   36.733   3.5220 -0.8845520E-01 12.69228 
1 1 1    5   38   11 o   29.939   6.3571   8.9251   2.3472   15.577   10.500   8.5751   2.4082   31.407   11.990   28.471   4.2291 2.935503 12.71415 
1 1 1    5   38   12 f   42.034   6.2174   17.925   3.0439   29.089   10.577   16.916   3.1783   43.950   11.787   40.117   3.9613 3.833260 12.43490 
1 1 1    5   38   13 o   54.681   3.1890   0.0000   0.0000  ?   ?    30.994   3.4876  ?   ?    54.681   3.1890      ?      ? 
1 1 1    5   38   14 o   37.452   6.5723   15.371   3.0840   25.335   10.807   14.487   3.2178   38.178   12.393   36.726   4.3808 1.451878 13.14457 
1 1 1    5   38   15 o   25.291   6.2737   7.9302   3.0687   8.2107   10.129   7.9019   3.2201   24.896   10.848   25.685   6.3063 -0.7884884 12.54742 
1 1 1    5   39    0 o   16.546   11.064   0.7571   9.7262   0.7571   9.7262  ?   ?    16.546   11.064  ?   ?  0.000000 0.000000 
1 1 1    5   39    1 o   27.951   7.9108   10.141   6.7302   12.297   9.7326   8.1659   9.3170   29.550   11.480   26.351   10.888 3.198479 15.82166 
1 1 1    5   39    2 o   27.449   7.0493   8.4029   4.2095   13.525   9.5344   7.1628   4.6915   30.564   11.493   24.335   8.1658 6.228502 14.09856 
1 1 1    5   39    3 o   27.207   7.0221   8.6767   4.1726   11.555   9.9884   8.0682   4.5925   28.804   11.505   25.610   8.0536 3.193344 14.04410 
1 1 1    5   39    4 o   37.581   6.6707   17.523   4.2247   20.092   10.027   16.968   4.6584   36.059   11.938   39.102   5.9566 -3.042870 13.34133 
1 1 1    5   39    5 o   33.373   6.8881   0.0000   0.0000  ?   ?    13.115   4.4406  ?   ?    33.373   6.8881      ?      ? 
1 1 1    5   39    6 o   45.241   6.3178   24.634   4.0940   27.855   10.378   24.041   4.4553   43.108   11.728   47.375   4.7022 -4.267159 12.63561 
1 1 1    5   39    7 o   19.865   6.2774   1.5322   3.0278   5.7488   10.366   1.1389   3.1659   24.717   10.869   15.012   6.2832 9.704439 12.55474 
1 1 1    5   39    8 o   29.764   6.6387   6.1602   2.5131   23.110   10.065   5.0332   2.5953   38.611   11.879   20.917   5.9309 17.69432 13.27741 
1 1 1    5   39    9 o   27.057   6.5478   7.7134   2.8572   12.936   10.231   7.2716   2.9756   29.087   11.634   25.027   6.0113 4.060816 13.09558 
1 1 1    5   39   10 o   19.451   6.0541   2.3688   2.6177   4.4660   10.308   2.2243   2.7064   23.246   10.483   15.657   6.0596 7.588103 12.10827 
1 1 1    5   39   11 o   24.228   5.5702   8.3048   3.0062  -3.5190   10.685   9.3211   3.1328   20.022   9.5660   28.435   5.7097 -8.412615 11.14046 
1 1 1    5   39   12 o   21.392   5.8770   5.4667   3.1747  -2.9140   10.641   6.2856   3.3261   20.096   9.5881   22.688   6.7988 -2.592051 11.75395 
1 1 1    5   39   13 o   20.832   6.6114   0.0000   0.0000  ?   ?    5.3367   3.0883  ?   ?    20.832   6.6114      ?      ? 
1 1 1    5   40    0 o   29.273   14.328   16.773   9.8477   16.773   9.8477  ?   ?    29.273   14.328  ?   ?  0.000000 0.000000 
1 1 1    5   40    1 o   25.990   7.6673   8.6385   6.6579   7.4305   9.4640   9.8221   9.3681   25.161   10.711   26.818   10.974 -1.657076 15.33454 
1 1 1    5   40    2 o   31.335   8.0001   15.280   6.4501   14.426   9.5152   16.006   8.7734   30.392   11.469   32.279   11.157 -1.886850 16.00025 
1 1 1    5   40    3 o   19.157   9.1306  -4.3151   9.5855  -4.3151   9.5855  ?   ?    19.157   9.1306  ?   ?       ?      ? 
1 1 1    5   40    5 o   23.067   10.346   4.6080   9.9117   4.6080   9.9117  ?   ?    23.067   10.346  ?   ?       ?      ? 
1 1 1    5   40    6 o   31.828   11.807   17.381   9.9948   17.381   9.9948  ?   ?    31.828   11.807  ?   ?       ?      ? 
1 1 1    5   40    7 o   19.767   6.0180   3.2060   3.8713  -2.2061   9.7518   4.2185   4.2179   19.844   9.3522   19.690   7.5763 0.1534252 12.03596 
1 1 1    5   40    8 o   23.214   6.8976   5.7113   4.6909   9.3873   10.040   4.6847   5.3056   25.676   10.984   20.752   8.3457 4.924263 13.79519 
1 1 1    5   40    9 o   27.487   7.3596   10.610   4.9140   16.076   10.295   8.9972   5.5921   29.628   11.729   25.346   8.8929 4.282032 14.71928 
1 1 1    5   41    3 f   22.698   10.217   5.8191   9.7454   5.8191   9.7454  ?   ?    22.698   10.217  ?   ?       ?      ? 
1 1 1    6    0    0 o  983.550   21.212  9748.59  416.401  9751.79  589.200  9745.40  588.560  983.709   30.009  983.391   29.986 0.000000 0.000000 
1 1 1    6    0    1 o  516.483   7.8449  2674.85   80.952  2669.13  114.253  2680.62  114.715  515.929   11.084  517.037   11.105 0.000000 0.000000 
1 1 1    6    0    2 o  477.573   7.2564  2286.61   69.238  2282.75   97.762  2290.50   98.074  477.169   10.254  477.978   10.270 0.000000 0.000000 
1 1 1    6    0    3 o  195.097   3.0274  381.262   11.800  380.754   16.663  381.772   16.712  194.967   4.2780  195.227   4.2847 0.000000 0.000000 
1 1 1    6    0    4 o   93.792   2.1131   87.709   3.6546   89.653   6.6056   86.852   4.3873   94.482   3.5062   93.101   2.3595 0.000000 0.000000 
1 1 1    6    0    5 o  174.199   3.3452  305.092   11.009  306.879   13.558  301.634   18.864  175.027   3.8774  173.372   5.4522 0.000000 0.000000 
1 1 1    6    0    6 o  112.085   1.8764  125.846   4.2007  127.320   5.9884  124.417   5.8941  112.732   2.6593  111.438   2.6479 0.000000 0.000000 
1 1 1    6    0    7 o  251.476   3.8634  633.076   19.393  616.499   26.733  651.488   28.174  248.008   5.3952  254.944   5.5314 0.000000 0.000000 
1 1 1    6    0    8 o  157.043   2.4992  246.927   7.8362  251.756   11.316  242.478   10.862  158.516   3.5734  155.570   3.4949 0.000000 0.000000 
1 1 1    6    0    9 o  282.352   4.3274  799.131   24.405  810.134   35.002  788.721   34.046  284.240   6.1635  280.464   6.0759 0.000000 0.000000 
1 1 1    6    0   10 o  133.756   2.1899  179.235   5.8499  179.834   8.3676  178.662   8.1815  133.972   3.1267  133.539   3.0669 0.000000 0.000000 
1 1 1    6    0   11 o  519.934   9.7465  2710.12   94.764  2751.60  166.772  2690.33  115.162  522.285   15.999  517.584   11.136 0.000000 0.000000 
1 1 1    6    0   12 o  193.259   3.6872  376.221   13.567  380.324   16.872  368.714   22.822  194.840   4.3344  191.677   5.9661 0.000000 0.000000 
1 1 1    6    0   13 o  615.924   9.3716  3810.33  115.311  3845.65  164.631  3776.32  161.562  618.716   13.318  613.133   13.189 0.000000 0.000000 
1 1 1    6    0   14 o  394.252   7.3849  1560.24   54.805  1559.90   67.132  1560.93   94.896  394.444   8.5186  394.061   12.066 0.000000 0.000000 
1 1 1    6    0   15 o  449.973   8.3905  2044.19   71.623  2000.88  121.370  2067.33   88.717  445.964   13.636  453.983   9.7811 0.000000 0.000000 
1 1 1    6    0   16 o  353.498   5.4141  1252.55   38.234  1262.46   54.525  1242.97   53.627  354.871   7.6904  352.125   7.6227 0.000000 0.000000 
1 1 1    6    0   17 o  211.009   3.3361  446.094   14.063  447.144   20.011  445.070   19.766  211.253   4.7415  210.766   4.6944 0.000000 0.000000 
1 1 1    6    0   18 o  118.545   2.2507  140.900   5.3260  137.065   7.5405  144.718   7.5238  116.927   3.2299  120.162   3.1354 0.000000 0.000000 
1 1 1    6    0   19 f  184.807   4.2277   0.0000   0.0000  ?   ?   342.252   15.608  ?   ?   184.807   4.2277 0.000000 0.000000 
1 1 1    6    0   20 o   59.244   3.1011   36.171   3.4843   37.498   4.4034   33.949   5.6982   60.897   3.6426   57.592   5.0198 0.000000 0.000000 
1 1 1    6    0   21 o  168.538   2.8070  284.708   9.4500  284.570   13.387  284.846   13.342  168.496   3.9774  168.579   3.9620 0.000000 0.000000 
1 1 1    6    0   22 o   96.530   2.1458   93.523   4.1322   92.747   5.9098   94.266   5.7799   96.132   3.0807   96.928   2.9878 0.000000 0.000000 
1 1 1    6    0   23 o  260.396   4.0673  680.340   21.152  690.311   30.398  670.979   29.451  262.239   5.8021  258.553   5.7016 0.000000 0.000000 
1 1 1    6    0   24 o   92.152   2.1574   85.123   3.9594   87.436   5.8074   83.113   5.4123   93.315   3.1193   90.988   2.9812 0.000000 0.000000 
1 1 1    6    0   25 o   57.703   2.9963   34.067   2.8588   34.221   3.2596   33.553   5.9502   58.275   2.8107   57.130   5.2925 0.000000 0.000000 
1 1 1    6    0   26 o   99.355   2.5506   95.311   4.2766   92.070   4.8489  106.662   9.0740   95.821   2.5341  102.889   4.4273 0.000000 0.000000 
1 1 1    6    0   27 o  194.312   3.7235  370.800   12.083  363.706   13.678  396.019   25.789  190.458   3.5936  198.166   6.5226 0.000000 0.000000 
1 1 1    6    0   28 o   7.9549   5.5482  -2.5114   3.0460  -2.5114   3.0460  ?   ?    7.9549   5.5482  ?   ?  0.000000 0.000000 
1 1 1    6    0   29 o  127.545   3.0060  164.220   7.0706  165.181   8.5255  162.104   12.655  128.292   3.3277  126.798   5.0072 0.000000 0.000000 
1 1 1    6    0   30 f   56.068   3.5543   32.775   3.3144   33.191   3.8087   31.474   6.7271   57.264   3.3495   54.872   6.2700 0.000000 0.000000 
1 1 1    6    0   31 o  120.375   2.8474  145.638   5.8638  145.443   6.7410  146.245   11.888  120.410   2.8026  120.340   4.9574 0.000000 0.000000 
1 1 1    6    0   32 o  105.947   2.9378  113.934   5.8528  115.439   7.2035  111.011   10.040  107.143   3.3690  104.751   4.8139 0.000000 0.000000 
1 1 1    6    0   33 o   72.172   3.0823   51.933   4.1911   49.827   5.1267   56.177   7.2771   70.157   3.6751   74.186   4.9495 0.000000 0.000000 
1 1 1    6    0   34 o   44.526   4.7399   20.653   4.1363   20.653   4.1363  ?   ?    44.526   4.7399  ?   ?  0.000000 0.000000 
1 1 1    6    0   35 o   32.953   4.8881   11.445   3.0869   11.445   3.0869  ?   ?    32.953   4.8881  ?   ?  0.000000 0.000000 
1 1 1    6    0   36 o   84.439   2.2986   71.739   3.8755   71.739   3.8755  ?   ?    84.439   2.2986  ?   ?  0.000000 0.000000 
1 1 1    6    0   37 o   44.869   3.7096   20.800   3.2848   20.800   3.2848  ?   ?    44.869   3.7096  ?   ?  0.000000 0.000000 
1 1 1    6    0   38 o   38.210   5.5339   15.647   4.0821   15.647   4.0821  ?   ?    38.210   5.5339  ?   ?  0.000000 0.000000 
1 1 1    6    0   39 o   18.203   10.566   5.5179   6.1810   5.5179   6.1810  ?   ?    18.203   10.566  ?   ?  0.000000 0.000000 
1 1 1    6    1    0 o  209.440   3.9571  442.692   15.757  449.627   19.588  429.974   26.525  211.868   4.6276  207.013   6.4202 0.000000 0.000000 
1 1 1    6    1    1 o  682.265   7.8983  4668.04  106.677  4665.96  162.867  4669.60  141.175  681.997   11.940  682.532   10.342 -0.5354614 15.79657 
1 1 1    6    1    2 o  790.674   9.1555  6278.50  143.394  6253.92  218.181  6297.19  190.254  789.101   13.825  792.248   12.007 -3.147095 18.31108 
1 1 1    6    1    3 o  354.315   3.8081  1256.07   26.981  1243.82   37.784  1268.81   38.542  352.554   5.3587  356.076   5.4120 -3.521759 7.616105 
1 1 1    6    1    4 o  656.880   7.0410  4326.23   92.485  4376.44  132.301  4278.24  129.337  660.596   10.014  653.163   9.9008 7.432617 14.08198 
1 1 1    6    1    5 o   76.792   1.1839   58.071   1.7779   54.929   2.2606   63.167   2.8787   74.111   1.5252   79.473   1.8111 -5.361855 2.367764 
1 1 1    6    1    6 o  167.503   2.0085  279.524   6.6286  287.350   10.368  274.113   8.6207  169.472   3.0588  165.534   2.6039 3.938049 4.017043 
1 1 1    6    1    7 o  239.015   2.8094  570.027   13.240  561.331   17.267  582.436   20.626  236.828   3.6454  241.202   4.2757 -4.374237 5.618752 
1 1 1    6    1    8 o  434.402   4.6719  1892.23   40.589  1886.94   57.264  1897.58   57.540  433.793   6.6004  435.012   6.6136 -1.219269 9.343759 
1 1 1    6    1    9 f  163.199   1.8263  266.455   5.9609  265.458   8.3942  267.470   8.4664  162.891   2.5766  163.507   2.5890 -0.6157379 3.652665 
1 1 1    6    1   10 o  409.685   4.4087  1682.52   36.124  1682.38   51.067  1682.65   51.107  409.670   6.2327  409.701   6.2372 -0.3109741E-01 8.817484 
1 1 1    6    1   11 o  146.766   1.9377  215.352   5.6855  219.752   8.1797  211.240   7.9082  148.215   2.7594  145.316   2.7210 2.898209 3.875356 
1 1 1    6    1   12 o  131.559   2.0285  169.019   5.0980  160.007   6.2596  186.772   8.7854  126.479   2.4746  136.638   3.2148 -10.15897 4.056928 
1 1 1    6    1   13 o  597.746   6.9357  3587.68   82.140  3568.61  124.819  3602.24  109.090  596.201   10.468  599.291   9.1015 -3.089966 13.87136 
1 1 1    6    1   14 o  192.609   2.4992  366.761   9.5446  403.771   14.714  339.876   12.541  200.896   3.6622  184.322   3.4019 16.57407 4.998445 
1 1 1    6    1   15 o  202.106   2.5848  408.634   10.448  406.034   14.684  411.299   14.868  201.456   3.6445  202.757   3.6664 -1.301163 5.169617 
1 1 1    6    1   16 o  336.282   3.9449  1126.31   26.084  1101.41   33.741  1163.28   41.119  331.719   5.0858  340.844   6.0319 -9.124756 7.889883 
1 1 1    6    1   17 o  333.802   3.6246  1111.87   24.140  1067.82   32.795  1163.97   35.664  326.616   5.0204  340.989   5.2296 -14.37366 7.249295 
1 1 1    6    1   18 o  155.897   1.8546  241.768   5.7597  257.868   8.6235  228.802   7.7390  160.555   2.6855  151.239   2.5585 9.316498 3.709193 
1 1 1    6    1   19 o  300.603   3.7863  905.052   22.762  911.888   32.437  898.419   31.948  301.719   5.3753  299.486   5.3338 2.232574 7.572567 
1 1 1    6    1   20 o  280.570   3.5558  786.719   19.916  758.570   27.185  819.329   29.260  275.175   4.9397  285.964   5.1160 -10.78949 7.111527 
1 1 1    6    1   21 o   89.520   1.4958   79.459   2.6658   72.398   3.5720   88.337   4.0052   85.071   2.0994   93.970   2.1311 -8.898430 2.991515 
1 1 1    6    1   22 f  241.504   2.8966  577.443   13.661  615.555   22.129  553.978   17.364  247.823   4.4648  235.185   3.6915 12.63785 5.793218 
1 1 1    6    1   23 o   74.832   1.6258   55.239   2.4103   50.537   3.1554   61.825   3.7347   71.065   2.2201   78.598   2.3758 -7.533195 3.251646 
1 1 1    6    1   24 o  102.661   1.6663  103.757   3.3373  113.118   5.4436   98.121   4.2243  106.302   2.5605   99.020   2.1330 7.281654 3.332550 
1 1 1    6    1   25 o  168.596   2.0725  281.373   6.6596  295.522   11.413  274.068   8.2005  171.735   3.3228  165.458   2.4781 6.277664 4.145090 
1 1 1    6    1   26 o  160.637   2.0768  259.336   6.6357  249.658   9.8074  267.507   9.0115  157.847   3.1066  163.427   2.7570 -5.580093 4.153604 
1 1 1    6    1   27 o  142.618   1.9446  201.609   5.4404  193.246   6.9752  214.598   8.6929  138.905   2.5108  146.332   2.9703 -7.427307 3.889296 
1 1 1    6    1   28 o  149.463   2.1394  223.925   6.3941  225.774   9.1365  222.149   8.9516  150.065   3.0442  148.861   3.0067 1.204742 4.278723 
1 1 1    6    1   29 o  118.357   1.8042  140.705   4.2387  137.273   6.3549  143.455   5.6891  117.039   2.7148  119.675   2.3769 -2.636253 3.608337 
1 1 1    6    1   30 o  130.088   1.9195  169.311   4.9317  167.435   6.4659  171.920   7.6256  129.254   2.5013  130.922   2.9123 -1.668198 3.838941 
1 1 1    6    1   31 o   63.365   2.0987   39.783   2.6117   42.892   4.1668   37.771   3.3517   65.362   3.1875   61.368   2.7308 3.993458 4.197337 
1 1 1    6    1   32 o   61.081   2.1240   37.097   2.5645   39.808   3.9953   35.198   3.3443   62.945   3.1736   59.217   2.8238 3.728077 4.248007 
1 1 1    6    1   33 o  141.806   1.9974  202.773   5.6152  196.566   8.4492  207.683   7.5149  139.805   3.0218  143.807   2.6129 -4.001694 3.994766 
1 1 1    6    1   34 o   61.265   2.1330   37.802   2.6124   37.365   3.7353   38.220   3.6551   60.912   3.0661   61.619   2.9659 -0.7068825 4.265908 
1 1 1    6    1   35 o   40.138   2.6421   16.582   2.0858   18.091   2.7963   14.688   3.1317   42.291   3.3060   37.986   4.1223 4.305038 5.284211 
1 1 1    6    1   36 o   39.843   2.7186   16.267   2.1245   16.438   2.7576   16.019   3.3322   40.188   3.4308   39.498   4.2182 0.6908302 5.437284 
1 1 1    6    1   37 o   47.864   2.7562   23.550   2.5715   23.456   3.2880   23.697   4.1263   47.894   3.4325   47.834   4.3132 0.5976486E-01 5.512324 
1 1 1    6    1   38 o   42.657   3.4516   19.240   2.9439   18.848   4.1774   19.627   4.1493   42.192   4.9505   43.122   4.8111 -0.9300270 6.903210 
1 1 1    6    1   39 o   21.777   6.1448   3.4454   4.3306   8.5496   6.3140  -1.0884   5.9508   26.178   9.4227   17.376   7.8898 8.802786 12.28969 
1 1 1    6    2    0 o  588.011   10.999  3449.81  120.486  3407.16  145.720  3541.98  214.220  582.793   12.515  593.230   18.092 0.000000 0.000000 
1 1 1    6    2    1 o  434.918   5.3861  1894.03   46.850  1897.66   66.380  1890.42   66.134  435.332   7.6240  434.503   7.6103 0.8292236 10.77228 
1 1 1    6    2    2 o   76.780   1.1846   58.978   1.8007   58.799   2.7471   59.113   2.3844   76.677   1.7914   76.883   1.5507 -0.2053833 2.369297 
1 1 1    6    2    3 o  235.628   2.7619  554.749   12.859  559.744   19.823  551.120   16.897  236.535   4.1902  234.720   3.5993 1.815231 5.523857 
1 1 1    6    2    4 o  628.687   6.7400  3963.26   84.739  3931.00  118.864  3996.60  120.838  626.093   9.4925  631.281   9.5708 -5.188049 13.47995 
1 1 1    6    2    5 o  533.307   6.6114  2854.53   70.515  2839.80   99.190  2869.58  100.265  531.921   9.3238  534.693   9.3759 -2.771545 13.22273 
1 1 1    6    2    6 o  129.627   1.6234  168.502   4.1778  164.433   6.2606  171.768   5.6095  128.210   2.4415  131.043   2.1403 -2.833099 3.246866 
1 1 1    6    2    7 o  333.590   3.5936  1114.56   23.975  1119.44   34.053  1109.76   33.760  334.312   5.0930  332.867   5.0711 1.445831 7.187106 
1 1 1    6    2    8 o  249.094   2.9260  618.775   14.356  607.804   18.666  634.665   22.464  246.423   3.7873  251.765   4.4613 -5.341263 5.852077 
1 1 1    6    2    9 o   94.256   1.3211   88.385   2.4508   86.273   3.1763   91.493   3.8528   92.874   1.7100   95.638   2.0143 -2.764427 2.642236 
1 1 1    6    2   10 o  444.008   4.7723  1976.75   42.377  1985.84   60.209  1967.82   59.656  445.017   6.7648  442.999   6.7332 2.018219 9.544559 
1 1 1    6    2   11 o  368.412   4.5917  1355.47   33.754  1420.65   49.846  1300.27   45.871  376.552   6.6188  360.272   6.3662 16.27997 9.183486 
1 1 1    6    2   12 o  538.012   6.2409  2903.97   66.498  2910.60   88.160  2895.21  101.284  538.834   8.1806  537.191   9.4272 1.643250 12.48178 
1 1 1    6    2   13 o  271.331   3.1846  737.213   17.122  733.231   26.007  740.260   22.747  270.670   4.8043  271.992   4.1816 -1.321594 6.369191 
1 1 1    6    2   14 o  456.673   5.6776  2084.35   51.749  2172.75   76.197  2008.67   70.503  465.618   8.1823  447.728   7.8735 17.88998 11.35528 
1 1 1    6    2   15 o  216.118   2.3909  467.241   10.334  464.303   14.551  470.230   14.679  215.433   3.3772  216.803   3.3853 -1.370499 4.781826 
1 1 1    6    2   16 o  330.496   3.8572  1096.14   25.351  1120.78   34.296  1066.46   37.639  334.621   5.1246  326.371   5.7663 8.250458 7.714367 
1 1 1    6    2   17 o  335.684   3.6387  1127.04   24.413  1153.66   35.311  1102.66   33.789  339.475   5.2008  331.893   5.0904 7.582031 7.277374 
1 1 1    6    2   18 o  300.572   3.2724  904.357   19.672  901.655   27.742  907.090   27.899  300.121   4.6218  301.023   4.6341 -0.9022827 6.544882 
1 1 1    6    2   19 o  264.561   3.3576  700.862   17.766  702.003   25.202  699.735   25.048  264.774   4.7591  264.348   4.7377 0.4265137 6.715288 
1 1 1    6    2   20 o  156.193   1.8611  243.915   5.8106  249.146   8.3854  239.083   8.0593  157.802   2.6569  154.584   2.6068 3.218292 3.722167 
1 1 1    6    2   21 o  227.757   3.5916   0.0000   0.0000  ?   ?   519.306   16.360  ?   ?   227.757   3.5916      ?      ? 
1 1 1    6    2   22 o  126.158   1.9874  160.479   4.7407  155.656   8.1014  162.990   5.8462  124.687   3.2487  127.629   2.2903 -2.942200 3.974849 
1 1 1    6    2   23 o  149.238   1.9571  221.634   5.7565  215.499   7.4793  230.549   9.0161  146.732   2.5486  151.744   2.9708 -5.012222 3.914243 
1 1 1    6    2   24 o   93.385   1.5909   82.994   2.7596   98.800   5.1066   76.474   3.2798   99.345   2.5701   87.425   1.8758 11.92052 3.181860 
1 1 1    6    2   25 o  117.400   2.0022  122.515   4.0029  168.777   8.7834  110.388   4.4970  129.779   3.3840  105.022   2.1410 24.75673 4.004411 
1 1 1    6    2   26 o  198.039   3.5898  395.305   11.397  392.629   25.342  395.983   12.761  197.300   6.4222  198.779   3.2097 -1.479691 7.179613 
1 1 1    6    2   27 o  113.355   1.8855  128.543   4.2668  131.500   6.2559  125.972   5.8344  114.567   2.7302  112.143   2.6013 2.424194 3.771066 
1 1 1    6    2   28 o  143.953   2.0970  206.377   6.0150  192.329   8.0912  223.731   8.9931  138.518   2.9206  149.388   3.0100 -10.86980 4.194066 
1 1 1    6    2   29 o   97.216   1.6301   94.601   3.1679   90.443   4.4269   98.965   4.5352   95.027   2.3293   99.406   2.2811 -4.379562 3.260256 
1 1 1    6    2   30 o   44.106   2.4107   19.538   2.1247   19.430   3.0648   19.638   2.9481   43.984   3.4840   44.227   3.3329 -0.2429352 4.821453 
1 1 1    6    2   31 o  128.693   1.7561  165.843   4.5166  170.514   6.5455  161.598   6.2403  130.417   2.5094  126.968   2.4574 3.448730 3.512291 
1 1 1    6    2   32 o   95.661   2.8009   94.097   4.1089   89.205   9.5600   95.206   4.5506   93.874   5.0919   97.448   2.3349 -3.574257 5.601741 
1 1 1    6    2   33 o   36.463   2.9098   13.145   2.0464   14.536   3.4472   12.389   2.5430   37.876   4.5507   35.051   3.6276 2.825455 5.819599 
1 1 1    6    2   34 f   79.392   1.8202   62.725   2.8516   67.064   4.4688   59.744   3.7037   81.660   2.7362   77.125   2.4011 4.535202 3.640366 
1 1 1    6    2   35 o   37.449   2.5857   14.197   1.9330   13.033   2.6767   15.466   2.7945   35.836   3.7346   39.062   3.5771 -3.226353 5.171357 
1 1 1    6    2   36 o   20.916   4.1853   4.7309   1.8562   3.7046   2.6347   5.7423   2.6156   18.874   6.1185   22.959   5.7124 -4.085247 8.370653 
1 1 1    6    2   37 o   33.984   3.2035   11.972   2.1740   12.878   3.1674   11.165   2.9894   35.205   4.4984   32.763   4.5621 2.442017 6.406924 
1 1 1    6    2   38 o   52.951   2.5669   27.957   2.6440   33.132   4.3970   25.025   3.3091   56.540   3.8885   49.362   3.3519 7.178089 5.133758 
1 1 1    6    2   39 o   27.865   6.5080   9.9285   4.2633   8.2618   6.0250   11.600   6.0333   25.798   9.2126   29.931   9.1949 -4.132879 13.01605 
1 1 1    6    2   40 o   31.135   9.3526   0.0000   0.0000  ?   ?    13.090   6.2891  ?   ?    31.135   9.3526      ?      ? 
1 1 1    6    3    0 o  549.231   8.3457  3025.64   91.577  3010.35  128.855  3041.24  130.174  547.832   11.773  550.630   11.833 0.000000 0.000000 
1 1 1    6    3    1 o  408.307   4.7335  1668.48   38.240  1665.58   50.494  1672.38   58.554  407.923   6.1892  408.690   7.1636 -0.7669678 9.466975 
1 1 1    6    3    2 o  672.925   7.2134  4539.46   97.063  4594.75  138.901  4486.71  135.691  676.918   10.260  668.933   10.142 7.984985 14.42675 
1 1 1    6    3    3 o  383.862   4.4495  1477.54   33.895  1456.16   51.029  1494.42   45.342  381.344   6.6907  386.381   5.8676 -5.037201 8.899058 
1 1 1    6    3    4 o  153.998   2.0929  239.302   6.1647  230.011   10.256  244.559   7.7138  151.629   3.3819  156.366   2.4666 -4.737183 4.185839 
1 1 1    6    3    5 o  296.047   3.6909  876.623   21.835  900.647   31.683  854.891   30.133  299.901   5.2822  292.194   5.1564 7.707703 7.381717 
1 1 1    6    3    6 o  271.967   3.1756  741.819   17.140  729.973   25.785  751.198   22.944  269.996   4.7751  273.937   4.1877 -3.940155 6.351257 
1 1 1    6    3    7 o  259.205   2.8093  672.526   14.563  672.671   20.609  672.381   20.583  259.232   3.9751  259.177   3.9708 0.5554199E-01 5.618536 
1 1 1    6    3    8 f  233.519   2.7473  544.220   12.649  536.356   16.495  555.444   19.705  231.496   3.5628  235.542   4.1829 -4.045700 5.494597 
1 1 1    6    3    9 o  243.221   2.8512  593.759   13.788  607.462   18.640  577.204   20.488  246.344   3.7834  240.098   4.2665 6.246323 5.702355 
1 1 1    6    3   10 o  322.461   3.4776  1041.19   22.428  1044.15   31.814  1038.26   31.622  322.917   4.9260  322.005   4.9102 0.9113159 6.955251 
1 1 1    6    3   11 o  164.024   2.3688  270.543   7.6835  279.220   10.227  259.295   11.643  167.066   3.0606  160.982   3.6162 6.083878 4.737549 
1 1 1    6    3   12 o  564.434   6.0592  3194.37   68.400  3199.92   96.905  3188.87   96.561  564.920   8.5769  563.947   8.5612 0.9732666 12.11845 
1 1 1    6    3   13 o  334.805   3.9199  1113.41   25.726  1079.89   33.008  1165.27   41.059  328.470   5.0245  341.141   6.0179 -12.67114 7.839749 
1 1 1    6    3   14 o  246.911   3.4852  610.428   16.881  608.599   26.582  611.664   21.854  246.581   5.3901  247.240   4.4195 -0.6583557 6.970364 
1 1 1    6    3   15 o  302.375   3.2830  914.477   19.844  932.219   28.599  898.003   27.558  305.200   4.6853  299.551   4.5999 5.649017 6.565968 
1 1 1    6    3   16 o  324.680   3.7922  1058.33   24.519  1094.09   33.512  1017.14   35.970  330.617   5.0681  318.743   5.6424 11.87402 7.584378 
1 1 1    6    3   17 o  166.546   1.9432  275.464   6.4394  296.617   9.7248  258.946   8.5933  172.198   2.8237  160.895   2.6705 11.30310 3.886491 
1 1 1    6    3   18 o  215.639   2.5993  466.578   11.136  453.572   16.607  477.206   15.012  212.892   3.9004  218.386   3.4370 -5.494537 5.198663 
1 1 1    6    3   19 o  200.100   2.9477  394.012   11.304  424.273   19.240  378.057   13.970  205.841   4.6734  194.360   3.5939 11.48105 5.895486 
1 1 1    6    3   20 o  225.567   2.5182  503.343   11.261  553.255   17.370  467.158   14.790  235.092   3.6944  216.042   3.4229 19.04953 5.036350 
1 1 1    6    3   21 o  147.398   2.2396  214.377   6.0699  225.250   11.152  209.801   7.2355  149.990   3.7177  144.805   2.4984 5.185760 4.479176 
1 1 1    6    3   22 o  152.180   1.9761  232.084   5.9718  234.272   8.0044  229.336   8.9684  152.999   2.6158  151.361   2.9626 1.637451 3.952141 
1 1 1    6    3   23 o  254.240   2.9127  642.720   14.177  665.841   23.981  630.300   17.577  257.641   4.6540  250.838   3.5036 6.802795 5.825416 
1 1 1    6    3   24 o  178.885   2.5049  314.417   7.8240  333.497   15.675  308.087   9.0290  182.342   4.2984  175.428   2.5734 6.913284 5.009841 
1 1 1    6    3   25 o  111.897   1.9832  123.415   4.0682  130.318   7.5223  120.562   4.8365  114.043   3.2980  109.752   2.2034 4.291443 3.966322 
1 1 1    6    3   26 o  139.180   2.1331  187.306   5.0972  207.383   10.578  181.235   5.8171  143.803   3.6781  134.557   2.1616 9.245728 4.266223 
1 1 1    6    3   27 o  105.797   1.5988  112.073   3.3829  112.271   4.8070  111.878   4.7615  105.889   2.2698  105.705   2.2522 0.1841125 3.197610 
1 1 1    6    3   28 f  165.400   2.5824  273.903   8.3301  277.709   13.395  271.503   10.637  166.268   4.0281  164.532   3.2326 1.735489 5.164789 
1 1 1    6    3   29 o  119.177   2.0341  145.986   4.6859  126.212   7.3536  159.505   6.0803  112.166   3.2780  126.187   2.4092 -14.02082 4.068119 
1 1 1    6    3   30 o   56.341   2.2923   31.962   2.5734   30.385   3.7455   33.373   3.5417   55.009   3.4044   57.672   3.0705 -2.662914 4.584545 
1 1 1    6    3   31 o   78.169   1.8703   59.839   2.8427   67.284   4.7044   55.557   3.5678   81.888   2.8724   74.449   2.3961 7.439331 3.740626 
1 1 1    6    3   32 o   54.290   3.7778   29.639   2.6460   30.195   7.7055   29.564   2.8173   54.295   7.0960   54.285   2.5949 0.9723663E-02 7.555577 
1 1 1    6    3   33 o   67.284   1.9944   44.436   2.6278   50.694   4.2663   40.611   3.3356   70.986   3.0050   63.581   2.6231 7.404755 3.988798 
1 1 1    6    3   34 o  104.555   1.9157  110.110   3.6748  109.518   6.6842  110.367   4.3993  104.233   3.2064  104.876   2.0974 -0.6421738 3.831429 
1 1 1    6    3   35 o   84.963   1.6707   73.222   2.7580   70.004   4.4104   75.288   3.5342   83.353   2.6456   86.573   2.0412 -3.220314 3.341499 
1 1 1    6    3   36 o   45.472   2.1513   20.868   1.9503   23.336   2.8642   18.735   2.6629   47.978   2.9850   42.966   3.0989 5.012009 4.302693 
1 1 1    6    3   37 o   17.166   4.5179   2.6228   2.0889   2.1130   3.0259   3.0870   2.8872   16.488   6.4018   17.843   6.3768 -1.355673 9.035891 
1 1 1    6    3   38 o   43.901   3.0864   19.942   2.6290   21.086   4.3157   19.267   3.3150   44.673   4.8304   43.128   3.8432 1.544453 6.172709 
1 1 1    6    3   39 o   42.222   5.2417   20.810   4.3104   18.180   5.9067   23.807   6.3045   38.777   7.8903   45.667   6.9026 -6.890278 10.48349 
1 1 1    6    3   40 o   30.832   9.6851   0.0000   0.0000  ?   ?    13.186   6.6440  ?   ?    30.832   9.6851      ?      ? 
1 1 1    6    4    0 o  157.471   3.0280  250.624   9.1081  255.818   11.401  241.461   15.142  159.809   3.5711  155.133   4.8912 0.000000 0.000000 
1 1 1    6    4    1 o  523.979   5.6171  2750.28   58.860  2771.52   83.860  2729.66   82.635  525.969   7.9720  521.989   7.9154 3.980469 11.23415 
1 1 1    6    4    2 o  320.482   3.7249  1028.93   23.663  1035.22   31.489  1020.78   35.866  321.627   4.8952  319.338   5.6156 2.288971 7.449722 
1 1 1    6    4    3 o   99.162   1.3212   98.363   2.6009   98.182   3.9222   98.506   3.4747   99.080   1.9793   99.244   1.7506 -0.1648712 2.642374 
1 1 1    6    4    4 o  307.197   3.8209  944.962   23.475  941.700   33.065  948.278   33.334  306.663   5.3911  307.730   5.4161 -1.067291 7.641881 
1 1 1    6    4    5 o  184.200   2.6212  338.925   9.4376  336.584   12.105  342.553   15.071  183.405   3.3000  184.994   4.0734 -1.589096 5.242403 
1 1 1    6    4    6 o  180.980   2.3132  326.930   8.3587  314.356   11.422  341.428   12.265  177.244   3.2221  184.715   3.3200 -7.470795 4.626433 
1 1 1    6    4    7 o  334.596   3.6035  1121.38   24.114  1120.20   34.069  1122.57   34.137  334.420   5.0937  334.773   5.0985 -0.3526306 7.206960 
1 1 1    6    4    8 o  181.438   2.0050  329.238   7.2731  334.693   10.448  324.111   10.130  182.894   2.8564  179.981   2.8143 2.912842 4.009921 
1 1 1    6    4    9 f  328.045   3.8197  1079.57   24.853  1089.06   33.162  1067.41   37.537  329.733   5.0286  326.356   5.7509 3.376831 7.639355 
1 1 1    6    4   10 o  321.055   3.4647  1031.52   22.239  1049.05   31.962  1015.07   30.964  323.694   4.9371  318.416   4.8622 5.278748 6.929347 
1 1 1    6    4   11 o  250.267   3.1464  626.338   15.740  640.429   22.730  613.357   21.817  252.967   4.4928  247.566   4.4063 5.400787 6.292896 
1 1 1    6    4   12 o  414.046   4.4603  1715.59   36.916  1752.75   53.267  1681.25   51.209  418.351   6.3663  409.741   6.2489 8.610443 8.920660 
1 1 1    6    4   13 o  236.786   2.5939  560.909   12.283  563.882   17.468  558.001   17.276  237.406   3.6789  236.166   3.6576 1.240631 5.187747 
1 1 1    6    4   14 o  271.865   3.8271  741.796   20.457  728.843   31.864  750.879   26.682  269.816   5.9048  273.914   4.8704 -4.098633 7.654233 
1 1 1    6    4   15 o  282.726   3.3353  793.974   18.488  829.783   29.482  770.764   23.735  287.920   5.1198  277.532   4.2761 10.38736 6.670640 
1 1 1    6    4   16 o  212.658   2.3715  449.246   10.030  481.463   15.180  424.283   13.362  219.375   3.4599  205.942   3.2442 13.43298 4.742929 
1 1 1    6    4   17 o  247.034   2.9330  610.723   14.352  610.869   19.028  610.530   21.859  247.081   3.8506  246.987   4.4252 0.9332275E-01 5.866002 
1 1 1    6    4   18 o  308.940   3.6356  958.464   22.396  1005.08   31.012  907.655   32.378  316.832   4.8941  301.047   5.3776 15.78528 7.271278 
1 1 1    6    4   19 o  263.559   3.1271  696.611   16.349  686.560   24.656  704.497   21.842  261.837   4.7083  265.280   4.1168 -3.442535 6.254292 
1 1 1    6    4   20 o  135.436   1.7038  183.521   4.6148  181.203   6.5296  185.835   6.5232  134.581   2.4259  136.291   2.3931 -1.710175 3.407625 
1 1 1    6    4   21 o  124.611   2.2847   0.0000   0.0000  ?   ?   155.358   5.6940  ?   ?   124.611   2.2847      ?      ? 
1 1 1    6    4   22 o  102.618   1.6547  105.760   3.3475  103.010   5.1558  107.763   4.4013  101.455   2.5409  103.781   2.1205 -2.326157 3.309494 
1 1 1    6    4   23 o   99.724   1.5892   97.538   2.9971  105.538   5.2553   93.681   3.6486  102.683   2.5590   96.764   1.8853 5.918709 3.178496 
1 1 1    6    4   24 f  226.599   2.7384  513.390   12.227  522.757   19.075  506.858   15.930  228.302   4.1777  224.896   3.5416 3.405289 5.476830 
1 1 1    6    4   25 o  205.349   2.5311  417.974   10.152  444.079   16.423  401.830   12.916  210.434   3.9023  200.263   3.2247 10.17056 5.062235 
1 1 1    6    4   26 o  156.429   2.2907  240.092   6.2397  255.759   12.565  234.964   7.1886  159.662   3.9350  153.195   2.3462 6.466370 4.581336 
1 1 1    6    4   27 o   83.837   1.6433   70.153   2.6066   71.088   4.4979   69.680   3.1984   84.238   2.6698   83.436   1.9167 0.8022919 3.286570 
1 1 1    6    4   28 o  149.876   2.1374  225.155   6.4061  228.432   9.1504  222.004   8.9714  150.945   3.0311  148.808   3.0144 2.136887 4.274822 
1 1 1    6    4   29 o   55.327   1.9719   30.580   2.1720   34.947   3.1657   26.696   2.9856   59.052   2.6805   51.603   2.8929 7.449059 3.943842 
1 1 1    6    4   30 o   46.105   2.9048   21.337   2.6518   21.055   3.5009   21.716   4.0618   45.767   3.8247   46.443   4.3729 -0.6758499 5.809556 
1 1 1    6    4   31 o   54.906   2.2386   30.253   2.4268   30.412   3.7476   30.139   3.1848   55.012   3.4062   54.801   2.9058 0.2106209 4.477250 
1 1 1    6    4   32 f   66.123   2.1928   43.933   2.5893   43.928   4.9350   43.934   3.0416   66.050   3.7358   66.196   2.2974 -0.1460876 4.385679 
1 1 1    6    4   33 f   28.959   4.3636   9.8841   2.1761   6.4256   4.3657   11.028   2.5102   24.876   7.8572   33.041   3.7986 -8.165323 8.727252 
1 1 1    6    4   34 o   28.235   4.2407   9.2332   2.3240   5.0242   3.7382   11.885   2.9670   22.256   7.2891   34.214   4.3360 -11.95782 8.481302 
1 1 1    6    4   35 o   29.173   3.5196   8.8285   1.9447   9.0857   3.1703   8.6733   2.4625   29.184   5.6325   29.162   4.2220 0.2155876E-01 7.039223 
1 1 1    6    4   36 o   20.480   4.5818   4.4554   2.0919   4.6857   3.1087   4.2648   2.8279   20.933   6.6322   20.027   6.3235 0.9057121 9.163648 
1 1 1    6    4   37 o   57.872   2.2071   34.155   2.5513   32.184   3.6068   36.130   3.6094   56.168   3.2107   59.576   3.0292 -3.408546 4.414152 
1 1 1    6    4   38 o   32.032   4.5273   11.427   2.8411   14.502   4.1522   8.7194   3.8958   36.670   5.6616   27.394   7.0663 9.276140 9.054624 
1 1 1    6    4   39 o   21.059   6.0430   4.0555   3.9774   3.1436   5.5218   5.0390   5.7341   20.061   8.3408   22.056   8.7465 -1.995152 12.08594 
1 1 1    6    4   40 o   37.682   9.1352   0.0000   0.0000  ?   ?    18.941   6.8231  ?   ?    37.682   9.1352      ?      ? 
1 1 1    6    5    0 o   96.675   1.7177   93.651   3.3164   94.161   4.6822   93.137   4.6982   96.941   2.4183   96.410   2.4400 0.000000 0.000000 
1 1 1    6    5    1 o  403.913   4.6863  1634.45   37.474  1635.88   49.606  1632.55   57.192  404.167   6.1368  403.659   7.0842 0.5085449 9.372614 
1 1 1    6    5    2 o  192.475   2.4384  369.582   9.3639  356.261   12.722  385.332   13.833  188.703   3.3708  196.247   3.5244 -7.543655 4.876860 
1 1 1    6    5    3 o  316.092   3.9299  1000.61   24.843  1007.09   35.346  994.278   34.924  317.102   5.5732  315.082   5.5420 2.020691 7.859707 
1 1 1    6    5    4 o  294.998   3.4368  871.696   20.080  873.435   26.622  869.400   30.584  295.368   4.5065  294.629   5.1903 0.7389526 6.873695 
1 1 1    6    5    5 o  157.453   2.2065  238.139   6.2094  270.210   12.177  226.869   7.2184  164.311   3.7054  150.595   2.3966 13.71629 4.412955 
1 1 1    6    5    6 o  188.473   2.2446  355.859   8.3833  352.328   12.716  358.573   11.149  187.637   3.3886  189.309   2.9447 -1.672058 4.489273 
1 1 1    6    5    7 o  274.177   2.9651  751.878   16.247  770.653   23.539  734.798   22.452  277.439   4.2423  270.916   4.1437 6.523315 5.930208 
1 1 1    6    5    8 o  337.349   3.6352  1139.89   24.522  1153.54   35.090  1126.86   34.283  339.319   5.1707  335.379   5.1110 3.939209 7.270391 
1 1 1    6    5    9 o  180.199   2.1580  324.867   7.6988  324.718   10.189  325.065   11.754  180.158   2.8277  180.240   3.2605 -0.8239746E-01 4.315939 
1 1 1    6    5   10 f  227.144   2.6748  516.747   12.047  519.982   16.046  512.570   18.237  227.969   3.5193  226.319   4.0291 1.649765 5.349666 
1 1 1    6    5   11 o  423.289   5.2663  1792.62   44.530  1850.40   64.924  1741.30   61.191  429.707   7.5544  416.872   7.3393 12.83444 10.53255 
1 1 1    6    5   12 o   84.555   1.3698   71.144   2.2773   73.437   3.5894   69.598   2.9462   85.689   2.0944   83.421   1.7659 2.267883 2.739501 
1 1 1    6    5   13 o  311.308   3.8974  961.826   24.103  903.144   31.939  1039.46   36.737  300.382   5.3164  322.233   5.7004 -21.85083 7.794758 
1 1 1    6    5   14 o  530.185   6.5849  2819.19   69.821  2802.67   98.195  2836.09   99.299  528.618   9.2879  531.753   9.3369 -3.134460 13.16978 
1 1 1    6    5   15 o  301.954   3.5341  913.036   21.300  988.612   30.344  839.623   29.906  314.287   4.8274  289.621   5.1630 24.66675 7.068254 
1 1 1    6    5   16 o  433.191   4.6724  1878.33   40.460  1842.92   56.126  1916.65   58.378  428.950   6.5422  437.432   6.6728 -8.482117 9.344869 
1 1 1    6    5   17 o  188.532   2.4785  355.613   9.3452  351.832   13.154  359.465   13.279  187.521   3.5073  189.544   3.5029 -2.023361 4.957013 
1 1 1    6    5   18 o  172.363   2.5852  297.432   8.7566  297.976   11.377  296.642   13.715  172.569   3.2965  172.158   3.9833 0.4104767 5.170430 
1 1 1    6    5   19 o   72.745   1.7482   52.665   2.4904   54.269   3.9734   51.627   3.1962   73.649   2.6975   71.840   2.2245 1.809242 3.496419 
1 1 1    6    5   20 o  222.495   2.4855  492.644   11.011  524.911   16.543  466.982   14.753  228.992   3.6122  215.998   3.4152 12.99333 4.971070 
1 1 1    6    5   21 o  166.481   2.3540  282.348   7.6077  255.311   11.991  300.563   9.8423  159.667   3.7550  173.295   2.8398 -13.62775 4.707903 
1 1 1    6    5   22 o  206.314   2.6976  423.755   11.083  399.097   14.861  454.666   16.638  199.601   3.7226  213.026   3.9052 -13.42467 5.395216 
1 1 1    6    5   23 o  188.395   2.3391  356.072   8.7320  351.174   13.233  359.848   11.621  187.224   3.5340  189.566   3.0652 -2.341217 4.678107 
1 1 1    6    5   24 o  108.294   1.9013  115.349   3.7666  122.539   7.0006  112.420   4.4685  110.601   3.1648  105.987   2.1081 4.613884 3.802631 
1 1 1    6    5   25 f  103.051   1.8055  106.353   3.7201  103.753   5.2707  108.934   5.2516  101.794   2.5889  104.309   2.5173 -2.514404 3.610990 
1 1 1    6    5   26 o  162.814   2.3496  259.009   6.6187  279.159   13.495  252.626   7.5949  166.784   4.0455  158.844   2.3907 7.940140 4.699113 
1 1 1    6    5   27 o   60.040   2.3198   37.155   2.4600   33.975   4.6616   38.382   2.8960   58.169   4.0069   61.910   2.3389 -3.740955 4.639617 
1 1 1    6    5   28 o   77.078   1.7669   58.071   2.6796   51.976   3.4337   67.565   4.2855   72.037   2.3833   82.120   2.6093 -10.08254 3.533887 
1 1 1    6    5   29 f   86.745   1.7582   73.945   2.9848   82.220   4.8389   68.863   3.7922   90.574   2.6712   82.916   2.2868 7.657921 3.516346 
1 1 1    6    5   30 o   52.475   2.2198   28.051   2.2344   26.087   3.6576   29.220   2.8222   50.960   3.5887   53.990   2.6136 -3.030376 4.439577 
1 1 1    6    5   31 o   43.864   2.6239   19.027   2.2764   21.578   3.5572   17.257   2.9623   46.302   3.8413   41.426   3.5755 4.876503 5.247814 
1 1 1    6    5   32 o   92.862   1.7443   85.131   3.0699   90.757   5.3401   82.354   3.7519   95.074   2.8084   90.649   2.0694 4.424706 3.488510 
1 1 1    6    5   33 o   70.075   1.9535   48.899   2.6810   51.684   4.2987   47.126   3.4297   71.658   2.9994   68.493   2.5037 3.165009 3.907090 
1 1 1    6    5   34 o   50.822   2.3152   25.997   2.3197   26.488   3.6121   25.652   3.0261   51.192   3.5280   50.452   2.9990 0.7403030 4.630401 
1 1 1    6    5   35 o   40.270   2.8747   15.458   2.1376   19.366   4.0302   13.928   2.5214   43.468   4.6358   37.072   3.4007 6.395802 5.749402 
1 1 1    6    5   36 o   54.858   2.4336   30.424   2.4045   31.232   4.5394   30.109   2.8349   55.140   4.1163   54.577   2.5971 0.5626488 4.867115 
1 1 1    6    5   37 o   51.027   2.3680   26.626   2.4145   27.924   3.4191   25.334   3.4102   52.295   3.2691   49.760   3.4267 2.535187 4.735913 
1 1 1    6    5   38 o   26.552   5.1518   8.2396   2.8231   8.9817   4.0517   7.5395   3.9358   27.711   7.2338   25.392   7.3374 2.318192 10.30368 
1 1 1    6    5   39 o   52.293   4.4890   29.606   4.5972   23.270   5.9099   39.314   7.3154   45.318   6.5205   59.268   6.1715 -13.94987 8.978029 
1 1 1    6    5   40 o   34.788   9.4906   0.0000   0.0000  ?   ?    16.811   6.7847  ?   ?    34.788   9.4906      ?      ? 
1 1 1    6    6    0 o  290.604   5.4835  836.016   29.521  878.620   53.331  817.194   35.447  295.688   9.0367  285.520   6.2140 0.000000 0.000000 
1 1 1    6    6    1 o  346.385   4.3011  1202.03   29.793  1191.60   41.764  1212.84   42.514  344.858   6.0553  347.912   6.1099 -3.054138 8.602204 
1 1 1    6    6    2 f  244.991   3.7586  601.086   18.415  595.718   25.828  606.636   26.263  243.880   5.2952  246.102   5.3357 -2.221710 7.517262 
1 1 1    6    6    3 o  268.394   3.3527  721.268   17.996  725.490   25.630  717.164   25.273  269.167   4.7610  267.621   4.7217 1.545959 6.705363 
1 1 1    6    6    4 f  195.502   2.3207  381.750   8.9582  378.066   11.739  386.887   13.861  194.385   3.0196  196.619   3.5249 -2.234467 4.641401 
1 1 1    6    6    5 o  153.101   1.7177  234.389   5.2580  238.267   7.5483  230.733   7.3284  154.330   2.4455  151.871   2.4127 2.458878 3.435346 
1 1 1    6    6    6 o  285.559   3.7775  822.028   20.511  800.511   34.677  833.607   25.438  282.581   6.1358  288.537   4.4081 -5.955750 7.555094 
1 1 1    6    6    7 o  220.692   2.4123  487.340   10.646  493.066   15.230  481.870   14.886  221.958   3.4308  219.426   3.3921 2.532318 4.824618 
1 1 1    6    6    8 o  338.960   3.9446  1152.72   26.519  1139.11   40.048  1163.35   35.391  337.131   5.9396  340.789   5.1924 -3.658295 7.889225 
1 1 1    6    6    9 o  276.991   3.0006  765.234   16.578  802.855   24.562  733.755   22.467  283.217   4.3362  270.766   4.1488 12.45166 6.001254 
1 1 1    6    6   10 o  496.454   5.3384  2467.40   52.961  2535.83   76.831  2405.44   73.103  502.993   7.6374  489.916   7.4608 13.07693 10.67677 
1 1 1    6    6   11 o  245.864   2.8939  604.571   14.075  606.803   21.574  602.918   18.572  246.248   4.3805  245.480   3.7828 0.7677765 5.787765 
1 1 1    6    6   12 o  397.681   4.2803  1583.54   34.044  1583.92   48.190  1583.17   48.100  397.727   6.0582  397.634   6.0483 0.9249878E-01 8.560616 
1 1 1    6    6   13 o  358.063   4.4656  1275.22   31.815  1204.91   42.474  1365.11   48.022  346.906   6.1218  369.220   6.5032 -22.31357 8.931284 
1 1 1    6    6   14 o  405.706   4.7311  1639.87   37.726  1695.20   59.552  1602.78   48.759  411.336   7.2388  400.077   6.0937 11.25912 9.462206 
1 1 1    6    6   15 o  324.547   3.5164  1054.11   22.822  1063.07   32.566  1045.47   31.992  325.901   4.9963  323.194   4.9494 2.707642 7.032715 
1 1 1    6    6   16 o  306.923   3.3393  939.869   20.446  982.924   30.237  903.598   27.753  313.373   4.8245  300.473   4.6182 12.89987 6.678603 
1 1 1    6    6   17 o  267.263   3.1632  714.578   16.726  712.293   22.077  717.658   25.627  266.780   4.1377  267.746   4.7856 -0.9660645 6.326378 
1 1 1    6    6   18 o  236.426   2.8319  558.226   13.223  551.619   17.331  567.430   20.456  234.773   3.6910  238.080   4.2960 -3.307343 5.663844 
1 1 1    6    6   19 o  213.554   2.3912  455.813   10.202  468.764   14.856  444.256   14.034  216.418   3.4322  210.689   3.3304 5.728226 4.782483 
1 1 1    6    6   20 o   70.595   1.7512   50.111   2.2951   49.188   4.0762   50.539   2.7771   70.110   2.9070   71.080   1.9535 -0.9698334 3.502448 
1 1 1    6    6   21 o   80.930   1.6442   65.312   2.4759   66.146   4.4135   64.929   2.9908   81.297   2.7144   80.563   1.8562 0.7338181 3.288380 
1 1 1    6    6   22 o  322.663   4.0679  1045.16   26.242  1026.15   36.514  1065.47   37.739  319.640   5.7117  325.687   5.7938 -6.047028 8.135814 
1 1 1    6    6   23 o  100.273   1.6087   97.998   3.0333  108.254   5.4032   93.279   3.6654  103.992   2.5979   96.554   1.8981 7.437004 3.217431 
1 1 1    6    6   24 o   81.642   1.6640   67.084   2.6576   64.921   4.1865   68.544   3.4394   80.525   2.5995   82.759   2.0780 -2.234001 3.327952 
1 1 1    6    6   25 o   70.417   1.7024   49.979   2.2182   48.750   3.9565   50.543   2.6788   69.765   2.8356   71.068   1.8846 -1.303116 3.404786 
1 1 1    6    6   26 o  143.374   1.8573  208.226   5.1800  195.262   8.2140  216.786   6.6745  139.598   2.9420  147.150   2.2679 -7.551712 3.714676 
1 1 1    6    6   27 o   62.925   2.7967   45.616   2.4975   31.705   5.8709   48.689   2.7596   56.107   5.2319   69.742   1.9785 -13.63499 5.593451 
1 1 1    6    6   28 o   39.488   3.1361   16.056   1.9877   15.044   4.3466   16.324   2.2351   38.616   5.6280   40.360   2.7690 -1.743637 6.272266 
1 1 1    6    6   29 o   55.493   2.0526   31.285   2.1274   29.728   3.7029   32.052   2.5992   54.421   3.4021   56.566   2.2975 -2.145172 4.105174 
1 1 1    6    6   30 o  128.509   1.8032  165.213   4.4624  166.697   7.4011  164.365   5.5934  128.922   2.8704  128.096   2.1833 0.8262177 3.606356 
1 1 1    6    6   31 o   75.968   2.1712   58.211   2.9956   57.346   5.5324   58.569   3.5631   75.499   3.6639   76.437   2.3307 -0.9382324 4.342407 
1 1 1    6    6   32 o   54.347   2.1539   29.101   2.2216   31.503   3.8658   27.917   2.7147   55.950   3.4546   52.744   2.5734 3.206516 4.307783 
1 1 1    6    6   33 o   47.672   2.8071   23.791   2.4372   20.964   4.3381   25.095   2.9461   45.409   4.7767   49.936   2.9498 -4.527714 5.614108 
1 1 1    6    6   34 o   81.168   1.7349   65.980   2.6721   67.108   4.5855   65.401   3.2880   81.620   2.8091   80.715   2.0368 0.9054718 3.469777 
1 1 1    6    6   35 o   49.209   2.1762   24.367   2.0629   24.987   3.4297   24.016   2.5822   49.622   3.4558   48.796   2.6460 0.8264542 4.352437 
1 1 1    6    6   36 o   36.614   3.3141   13.799   2.2397   14.131   4.0447   13.651   2.6897   36.686   5.5127   36.543   3.6801 0.1424980 6.628211 
1 1 1    6    6   37 o   36.148   3.6087   13.877   2.5121   13.289   4.0888   14.233   3.1838   35.263   5.7976   37.033   4.2986 -1.770756 7.217350 
1 1 1    6    6   38 f   36.161   4.8592   15.370   3.2799   12.770   5.3280   16.956   4.1620   32.496   8.1942   39.826   5.2252 -7.330109 9.718371 
1 1 1    6    6   39 o   17.398   5.2657   1.4711   3.2257  -0.0574   5.4610   2.2901   3.9977   17.268   7.7141   17.528   7.1697 -0.2601051 10.53149 
1 1 1    6    6   40 o   35.188   9.5706   0.0000   0.0000  ?   ?    17.400   6.9126  ?   ?    35.188   9.5706      ?      ? 
1 1 1    6    7    0 f  154.870   3.4204  239.957   10.544  230.846   14.305  250.797   15.603  151.664   4.7260  158.075   4.9459 0.000000 0.000000 
1 1 1    6    7    1 o  178.219   2.2618  317.794   8.0613  320.131   11.478  315.519   11.324  178.865   3.2086  177.573   3.1886 1.292252 4.523527 
1 1 1    6    7    2 f  155.013   2.1294  239.161   6.1838  236.853   7.5088  244.023   10.901  153.872   2.4400  156.154   3.4905 -2.281525 4.258769 
1 1 1    6    7    3 o  252.785   3.1692  639.775   16.022  642.231   22.776  637.369   22.542  253.264   4.4964  252.306   4.4673 0.9584045 6.338314 
1 1 1    6    7    4 o   54.859   1.2018   29.132   1.2893   34.736   2.1108   25.798   1.6284   58.931   1.7909   50.787   1.6031 8.144020 2.403618 
1 1 1    6    7    5 o  242.525   2.8484  589.131   13.682  586.617   20.830  591.038   18.145  242.051   4.3028  242.999   3.7335 -0.9476929 5.696782 
1 1 1    6    7    6 o  142.936   1.7702  205.122   5.0332  196.493   7.4246  212.459   6.8466  140.141   2.6490  145.731   2.3490 -5.590378 3.540492 
1 1 1    6    7    7 o  266.634   3.5576  708.847   17.734  721.261   31.362  703.012   21.501  268.266   5.8454  265.002   4.0568 3.263702 7.115208 
1 1 1    6    7    8 o  159.378   1.7980  253.796   5.7259  247.379   7.8980  260.904   8.3134  157.257   2.5112  161.498   2.5739 -4.240356 3.595919 
1 1 1    6    7    9 o  227.085   2.6759  517.272   12.080  528.737   16.321  503.381   17.965  229.883   3.5499  224.287   4.0050 5.595764 5.351794 
1 1 1    6    7   10 f  270.277   3.3848  731.074   18.296  735.094   26.019  727.142   25.732  271.011   4.8003  269.543   4.7733 1.468628 6.769542 
1 1 1    6    7   11 o  207.270   2.4753  427.706   10.097  441.280   15.865  418.467   13.090  210.013   3.7773  204.527   3.2001 5.485855 4.950552 
1 1 1    6    7   12 o  467.458   5.4376  2178.87   50.005  2247.21   78.662  2132.52   64.779  473.503   8.3063  461.414   7.0196 12.08960 10.87520 
1 1 1    6    7   13 o  340.086   3.9719  1155.48   26.657  1172.07   41.334  1143.66   34.879  342.144   6.0405  338.028   5.1592 4.116211 7.943882 
1 1 1    6    7   14 o  431.465   5.0299  1854.64   42.642  1811.00   55.063  1920.03   67.401  425.229   6.4745  437.701   7.6994 -12.47272 10.05983 
1 1 1    6    7   15 o  223.900   2.7014  492.487   11.715  537.190   19.489  467.198   14.659  231.699   4.2057  216.102   3.3916 15.59657 5.402813 
1 1 1    6    7   16 o  469.456   5.0524  2208.22   47.430  2231.45   67.798  2185.95   66.377  471.869   7.1840  467.044   7.1061 4.824768 10.10479 
1 1 1    6    7   17 o  211.762   2.5498  449.726   10.774  477.078   15.087  421.255   15.392  218.354   3.4547  205.171   3.7511 13.18336 5.099579 
1 1 1    6    7   18 o  119.782   2.0806  143.894   4.9452  146.419   6.6249  140.717   7.4316  120.976   2.7381  118.588   3.1334 2.387917 4.161156 
1 1 1    6    7   19 o  145.718   1.8700  208.008   5.1176  225.230   9.1010  200.045   6.1887  150.024   3.0332  141.411   2.1882 8.612289 3.740098 
1 1 1    6    7   20 o  251.390   3.4100  629.030   15.998  645.075   28.440  621.603   19.349  253.628   5.6067  249.152   3.8830 4.475769 6.820067 
1 1 1    6    7   21 o  147.445   1.9690  210.388   5.5419  241.369   9.6317  195.055   6.7760  155.274   3.1015  139.615   2.4267 15.65984 3.938035 
1 1 1    6    7   22 o   88.561   1.7523   76.855   3.0590   88.158   4.8525   69.401   3.9407   93.848   2.5853   83.275   2.3661 10.57385 3.504577 
1 1 1    6    7   23 o  116.359   1.6502  136.367   3.6911  132.377   6.0879  138.686   4.6415  114.991   2.6471  117.728   1.9713 -2.737839 3.300492 
1 1 1    6    7   24 o   58.601   1.8578   35.143   1.9903   32.485   3.5751   36.337   2.3959   56.944   3.1391   60.258   1.9881 -3.314022 3.715664 
1 1 1    6    7   25 o   97.525   1.6853   95.673   3.2213   92.905   5.0511   97.570   4.1821   96.319   2.6221   98.732   2.1179 -2.412903 3.370576 
1 1 1    6    7   26 o  114.780   1.6821  133.797   3.7229  124.547   6.0232  139.516   4.7359  111.502   2.7010  118.059   2.0057 -6.557251 3.364247 
1 1 1    6    7   27 o   96.142   2.4533   91.227   3.3488   94.896   8.7862   90.603   3.6222   97.145   4.5222   95.139   1.9037 2.005905 4.906560 
1 1 1    6    7   28 o   92.293   1.9297   85.096   2.8915   85.816   6.3501   84.907   3.2478   92.482   3.4331   92.104   1.7631 0.3777161 3.859396 
1 1 1    6    7   29 o   73.346   1.8446   53.472   2.6448   56.006   4.2562   51.878   3.3756   74.733   2.8476   71.958   2.3455 2.774925 3.689225 
1 1 1    6    7   30 o   57.051   2.1166   31.880   2.2983   35.153   3.9905   30.255   2.8115   59.165   3.3724   54.938   2.5588 4.226883 4.233213 
1 1 1    6    7   31 o   85.344   2.0840   73.997   3.2934   70.790   5.8346   75.496   3.9897   83.905   3.4769   86.784   2.2987 -2.878792 4.168085 
1 1 1    6    7   32 o   76.172   1.7806   57.065   2.5715   61.836   4.4856   54.729   3.1384   78.458   2.8586   73.887   2.1238 4.571014 3.561197 
1 1 1    6    7   33 o   28.537   4.7836   10.163   2.2597   4.8746   5.5755   11.203   2.4719   23.769   8.8182   33.304   3.7111 -9.534786 9.567283 
1 1 1    6    7   34 o   92.219   1.6837   85.047   2.9812   87.211   4.9966   83.850   3.7150   93.055   2.6847   91.383   2.0326 1.672005 3.367415 
1 1 1    6    7   35 o   47.032   2.3385   22.398   2.1518   22.674   3.4257   22.218   2.7654   47.202   3.6288   46.862   2.9505 0.3398094 4.676936 
1 1 1    6    7   36 o   72.468   2.1542   53.053   2.8482   54.100   5.2559   52.617   3.3890   72.739   3.6129   72.196   2.3471 0.5437164 4.308300 
1 1 1    6    7   37 o   34.171   3.5114   11.255   2.2242   15.267   4.2032   9.6943   2.6213   37.816   5.5574   30.526   4.2936 7.290352 7.022828 
1 1 1    6    7   38 o   49.943   3.6529   27.735   3.4344   22.643   5.5448   30.904   4.3746   45.428   6.1027   54.457   4.0165 -9.028767 7.305881 
1 1 1    6    7   39 o   27.325   5.9421   8.9833   3.3481   11.165   6.1024   8.0437   4.0047   28.954   9.3043   25.695   7.3937 3.258028 11.88425 
1 1 1    6    7   40 o   26.534   9.5744   0.0000   0.0000  ?   ?    9.8925   6.5225  ?   ?    26.534   9.5744      ?      ? 
1 1 1    6    8    0 f  185.878   2.9022  346.040   10.774  340.921   14.992  351.507   15.493  184.458   4.0682  187.298   4.1403 0.000000 0.000000 
1 1 1    6    8    1 o  258.972   3.0440  671.882   15.612  668.361   23.770  674.554   20.704  258.353   4.6002  259.591   3.9878 -1.237457 6.088099 
1 1 1    6    8    2 o   93.266   1.3074   86.814   2.4017   85.926   3.1275   88.089   3.7497   92.688   1.6871   93.844   1.9978 -1.155693 2.614888 
1 1 1    6    8    3 o  305.054   3.2910  931.762   20.076  941.474   28.679  922.428   28.113  306.611   4.6768  303.498   4.6316 3.112854 6.582070 
1 1 1    6    8    4 o  190.977   2.1010  364.700   8.0207  357.541   11.131  372.432   11.567  189.030   2.9443  192.924   2.9979 -3.894058 4.201944 
1 1 1    6    8    5 o  200.089   2.1942  400.247   8.7744  391.105   12.135  410.264   12.702  197.698   3.0690  202.480   3.1367 -4.781418 4.388382 
1 1 1    6    8    6 o  348.015   3.7487  1213.00   26.088  1199.24   36.472  1227.42   37.330  345.997   5.2705  350.032   5.3324 -4.034546 7.497501 
1 1 1    6    8    7 o  202.064   2.7274  406.404   10.310  414.829   18.225  402.438   12.504  203.569   4.4763  200.559   3.1172 3.010071 5.454727 
1 1 1    6    8    8 f  132.809   1.6670  174.672   4.3431  167.902   5.5718  185.155   6.9330  129.564   2.1502  136.053   2.5479 -6.488846 3.333934 
1 1 1    6    8    9 o  131.797   1.5458  173.716   4.0743  172.184   5.7182  175.295   5.8066  131.207   2.1791  132.387   2.1931 -1.180115 3.091587 
1 1 1    6    8   10 o  263.404   3.3101  694.193   17.434  702.347   24.962  686.428   24.360  264.912   4.7114  261.895   4.6508 3.016785 6.620173 
1 1 1    6    8   11 o  178.918   2.4720  319.541   8.2993  322.308   14.544  318.205   10.106  179.478   4.0516  178.358   2.8332 1.120010 4.943931 
1 1 1    6    8   12 o  626.867   7.7965  3908.84   97.022  3665.72  128.172  4235.09  148.477  604.343   10.604  649.391   11.432 -45.04761 15.59300 
1 1 1    6    8   13 o  389.431   4.5520  1508.68   34.800  1570.96   55.231  1467.67   44.815  396.001   6.9735  382.861   5.8526 13.14023 9.104050 
1 1 1    6    8   14 o  339.517   3.9810  1147.53   26.554  1120.54   34.277  1188.04   41.992  334.586   5.1223  344.448   6.0955 -9.862000 7.961997 
1 1 1    6    8   15 o  319.399   3.7482  1021.00   23.676  1023.04   36.311  1019.49   31.228  319.651   5.6798  319.147   4.8924 0.5040588 7.496371 
1 1 1    6    8   16 o  225.725   2.5078  508.624   11.301  528.634   16.599  491.338   15.428  229.851   3.6109  221.599   3.4811 8.251633 5.015606 
1 1 1    6    8   17 o  204.830   2.6673  417.651   10.877  442.351   16.343  398.009   14.574  210.232   3.8868  199.427   3.6539 10.80536 5.334595 
1 1 1    6    8   18 o  194.614   2.3977  379.397   9.2236  376.704   14.141  381.392   12.168  194.000   3.6446  195.228   3.1164 -1.227448 4.795350 
1 1 1    6    8   19 o  254.466   2.9295  636.220   14.059  684.625   24.759  613.188   17.079  261.422   4.7354  247.510   3.4502 13.91220 5.858979 
1 1 1    6    8   20 o  137.134   2.0630  190.838   5.0783  182.259   9.4909  194.280   6.0112  134.917   3.5173  139.351   2.1569 -4.433548 4.125942 
1 1 1    6    8   21 o  281.020   3.2106  777.337   17.040  834.997   29.908  749.621   20.735  288.489   5.1835  273.552   3.7900 14.93729 6.421273 
1 1 1    6    8   22 f  173.605   2.3377  301.782   8.1127  304.402   11.683  299.343   11.274  174.329   3.3510  172.882   3.2606 1.447220 4.675495 
1 1 1    6    8   23 o   80.148   1.6196   65.836   2.4717   58.949   4.0673   69.868   3.1123   76.732   2.6503   83.563   1.8622 -6.830132 3.239133 
1 1 1    6    8   24 o   93.775   1.7751   88.025   3.3189   88.241   4.8929   87.840   4.5170   93.878   2.6060   93.673   2.4111 0.2050629 3.550252 
1 1 1    6    8   25 o   93.796   1.6655   87.194   3.0168   91.430   5.0150   84.792   3.7766   95.549   2.6243   92.042   2.0515 3.507744 3.331040 
1 1 1    6    8   26 o   78.503   1.9362   59.856   2.4001   64.851   5.5664   58.715   2.6601   80.409   3.4613   76.597   1.7364 3.812195 3.872479 
1 1 1    6    8   27 o  108.637   1.9258  119.692   3.4667  115.716   7.3243  120.840   3.9354  107.396   3.4100  109.878   1.7908 -2.481682 3.851597 
1 1 1    6    8   28 o   87.711   1.9385   80.133   2.8329   71.618   5.8167   82.781   3.2436   84.481   3.4426   90.942   1.7833 -6.461052 3.877096 
1 1 1    6    8   29 o   59.656   2.4719   35.609   2.6082   36.032   5.0628   35.457   3.0431   59.836   4.2305   59.476   2.5582 0.3600044 4.943860 
1 1 1    6    8   30 o   55.688   2.1084   31.541   2.2205   29.804   3.7647   32.467   2.7497   54.463   3.4562   56.914   2.4157 -2.450699 4.216750 
1 1 1    6    8   31 o  103.504   1.7950  106.826   3.6249  110.281   5.8473  104.669   4.6196  104.823   2.7891  102.185   2.2604 2.638031 3.590086 
1 1 1    6    8   32 o   36.272   3.0463   13.394   2.0522   13.068   3.6309   13.548   2.4877   35.867   5.0616   36.678   3.3913 -0.8105812 6.092687 
1 1 1    6    8   33 o   46.329   2.8031   21.069   2.2595   23.042   4.5767   20.434   2.5982   47.593   4.8082   45.064   2.8828 2.528629 5.606169 
1 1 1    6    8   34 o   88.859   1.6992   78.342   2.8726   82.945   4.9485   76.003   3.5278   90.724   2.7272   86.994   2.0276 3.730354 3.398384 
1 1 1    6    8   35 o   46.097   2.6031   21.762   2.3821   20.798   3.5438   22.557   3.2174   45.099   3.9290   47.095   3.4159 -1.995716 5.206279 
1 1 1    6    8   36 f   37.617   3.3476   14.459   2.3122   15.459   4.2557   14.040   2.7541   38.235   5.5652   36.999   3.7219 1.236477 6.695123 
1 1 1    6    8   37 o   34.910   3.9143   13.021   2.5323   13.840   4.3365   12.597   3.1194   35.140   6.4079   34.681   4.4972 0.4583168 7.828514 
1 1 1    6    8   38 o   32.097   5.2749   11.701   3.1717   14.094   5.5588   10.546   3.8621   33.927   8.2586   30.267   6.5645 3.659607 10.54973 
1 1 1    6    8   39 o   44.710   4.2010   22.258   3.5445   22.247   6.0531   22.264   4.3725   43.906   6.8933   45.513   4.8036 -1.607403 8.401908 
1 1 1    6    8   40 o   35.632   9.4912   0.0000   0.0000  ?   ?    17.758   6.8870  ?   ?    35.632   9.4912      ?      ? 
1 1 1    6    9    0 f  127.657   2.1045  163.250   5.3661  166.280   7.6429  160.305   7.5359  128.827   2.9699  126.487   2.9826 0.000000 0.000000 
1 1 1    6    9    1 o  209.127   2.2930  437.419   9.5864  445.414   13.810  429.984   13.318  210.969   3.2729  207.285   3.2125 3.683426 4.586080 
1 1 1    6    9    2 o   53.397   1.2042   28.261   1.2565   27.363   1.6018   29.698   2.0260   52.305   1.5312   54.490   1.8591 -2.184456 2.408484 
1 1 1    6    9    3 f  321.220   4.0008  1033.31   25.686  1012.65   35.565  1055.83   37.137  317.875   5.5943  324.565   5.7211 -6.689758 8.001651 
1 1 1    6    9    4 o  242.304   2.8498  584.635   13.580  604.399   21.398  571.309   17.571  245.693   4.3547  238.915   3.6773 6.777954 5.699636 
1 1 1    6    9    5 o  231.985   2.5265  538.461   11.720  544.395   16.748  532.766   16.408  233.237   3.5903  230.734   3.5556 2.502945 5.052948 
1 1 1    6    9    6 o  162.731   1.8300  264.542   5.9495  257.558   8.1898  272.347   8.6575  160.461   2.5520  165.002   2.6235 -4.541092 3.659912 
1 1 1    6    9    7 o  257.777   2.7989  664.906   14.430  667.228   20.481  662.617   20.333  258.224   3.9658  257.331   3.9507 0.8930359 5.597779 
1 1 1    6    9    8 o  275.431   3.4494  757.151   18.962  727.881   25.829  791.367   27.926  269.678   4.7888  281.183   4.9658 -11.50574 6.898705 
1 1 1    6    9    9 f  343.484   3.7071  1176.25   25.389  1239.43   37.727  1123.95   34.324  351.872   5.3610  335.095   5.1216 16.77725 7.414219 
1 1 1    6    9   10 o  512.431   5.9494  2635.65   60.461  2658.37   80.644  2606.50   91.365  515.041   7.8289  509.821   8.9605 5.219452 11.89886 
1 1 1    6    9   11 o  323.242   4.4886  1050.76   28.664  1015.68   43.711  1077.21   37.967  318.454   6.8630  328.030   5.7872 -9.576416 8.977275 
1 1 1    6    9   12 o  473.272   5.5226  2223.95   51.120  2149.81   65.264  2341.66   82.232  463.254   7.0440  483.290   8.5075 -20.03580 11.04517 
1 1 1    6    9   13 o  235.268   2.9952  553.481   14.085  564.540   20.348  543.308   19.516  237.520   4.2834  233.014   4.1878 4.505920 5.990394 
1 1 1    6    9   14 o  489.981   5.6821  2413.39   55.442  2492.69   75.744  2321.88   81.371  498.738   7.5936  481.224   8.4546 17.51416 11.36413 
1 1 1    6    9   15 o  280.270   3.3233  782.914   18.318  804.254   28.821  768.453   23.726  283.438   5.0843  277.102   4.2811 6.336151 6.646604 
1 1 1    6    9   16 o  265.991   3.1968  682.641   16.160  789.396   28.402  631.533   19.651  280.778   5.0577  251.205   3.9114 29.57306 6.393679 
1 1 1    6    9   17 o   91.756   1.6357   81.123   2.7491   91.902   5.1703   76.875   3.2461   95.844   2.6972   87.669   1.8513 8.174683 3.271469 
1 1 1    6    9   18 o  373.733   4.3785  1397.56   32.267  1419.92   50.189  1381.80   42.127  376.190   6.6707  371.276   5.6733 4.913330 8.756951 
1 1 1    6    9   19 o  270.873   3.5243  736.594   17.255  732.145   32.208  738.385   20.435  270.177   5.9606  271.570   3.7623 -1.393585 7.048656 
1 1 1    6    9   20 f  169.776   2.3965  287.213   7.1690  291.572   14.016  285.669   8.3429  170.592   4.1082  168.959   2.4689 1.632950 4.792949 
1 1 1    6    9   21 o  208.871   2.4655  425.715   9.6177  468.228   17.346  406.842   11.557  216.150   4.0124  201.591   2.8664 14.55914 4.931097 
1 1 1    6    9   22 o  213.529   2.6267  444.188   10.760  501.096   18.434  414.777   13.252  223.562   4.1227  203.496   3.2561 20.06580 5.253499 
1 1 1    6    9   23 o  147.012   1.8723  215.353   5.2524  219.868   8.9187  212.955   6.4989  148.160   3.0098  145.865   2.2277 2.294342 3.744567 
1 1 1    6    9   24 o  130.549   2.1027  165.971   4.9574  181.787   9.4827  160.022   5.8154  134.664   3.5209  126.434   2.2998 8.230125 4.205417 
1 1 1    6    9   25 o   95.818   1.8811   90.664   3.0499   94.384   6.3732   89.559   3.4734   97.035   3.2840   94.600   1.8358 2.435249 3.762284 
1 1 1    6    9   26 o   56.620   2.8768   31.599   2.0807   32.977   6.1849   31.423   2.2095   57.212   5.4052   56.028   1.9718 1.184071 5.753611 
1 1 1    6    9   27 o   51.589   2.4244   27.770   1.9720   24.973   4.3700   28.485   2.2097   49.838   4.3841   53.339   2.0714 -3.500935 4.848856 
1 1 1    6    9   28 o   48.781   2.6783   24.561   2.0170   22.868   4.6349   24.957   2.2402   47.645   4.8640   49.917   2.2439 -2.272076 5.356627 
1 1 1    6    9   29 o  111.090   2.0603  123.972   4.1927  123.299   7.6499  124.260   5.0125  110.807   3.4519  111.372   2.2503 -0.5655899 4.120640 
1 1 1    6    9   30 o   81.149   2.1477   61.727   3.1028   75.869   6.2203   57.043   3.5800   86.862   3.5805   75.435   2.3729 11.42718 4.295475 
1 1 1    6    9   31 o   75.142   1.8385   56.813   2.6046   56.178   4.4978   57.133   3.1947   74.782   3.0073   75.502   2.1157 -0.7194672 3.676904 
1 1 1    6    9   32 o   67.828   1.8064   44.991   2.3280   50.100   4.0647   42.497   2.8399   70.575   2.8797   65.081   2.1818 5.494392 3.612884 
1 1 1    6    9   33 o   62.115   2.2458   38.064   2.4170   40.578   4.9003   37.256   2.7784   63.320   3.8695   60.910   2.2808 2.409840 4.491625 
1 1 1    6    9   34 o   34.927   2.9313   11.522   1.9581   15.769   3.4439   9.4928   2.3802   39.298   4.3818   30.556   3.8948 8.741253 5.862550 
1 1 1    6    9   35 o   91.361   1.8925   84.344   3.4560   85.938   4.9917   82.876   4.7895   92.178   2.7076   90.544   2.6449 1.633652 3.785036 
1 1 1    6    9   36 o   36.610   3.4872   13.201   2.3980   16.544   4.3665   11.757   2.8694   39.520   5.5244   33.700   4.2572 5.819782 6.974475 
1 1 1    6    9   37 o   51.465   3.1663   27.198   3.2232   31.963   5.0304   23.880   4.1983   55.165   4.5594   47.764   4.3948 7.400936 6.332670 
1 1 1    6    9   38 o   22.751   6.6714   0.0000   0.0000  ?   ?    6.0211   3.2305  ?   ?    22.751   6.6714      ?      ? 
1 1 1    6    9   39 o   40.970   5.6920   19.962   4.5385   15.264   5.9029   26.755   7.0980   34.462   8.5859   47.478   7.4751 -13.01623 11.38397 
1 1 1    6    9   40 o   23.011   9.2776   0.0000   0.0000  ?   ?    6.7847   6.5801  ?   ?    23.011   9.2776      ?      ? 
1 1 1    6   10    0 o  328.768   6.1697  1080.11   37.946  1069.79   46.099  1101.79   66.824  326.594   7.0649  330.943   10.117 0.000000 0.000000 
1 1 1    6   10    1 o  255.058   2.9804  651.777   15.072  655.285   20.070  647.240   22.826  255.864   3.9221  254.251   4.4888 1.612625 5.960861 
1 1 1    6   10    2 o  271.221   3.1767  736.598   17.056  737.302   22.572  735.661   26.040  271.395   4.1584  271.047   4.8036 0.3483887 6.353487 
1 1 1    6   10    3 o  128.682   1.4969  165.617   3.8523  164.243   5.4144  167.027   5.4822  128.142   2.1127  129.223   2.1212 -1.081360 2.993820 
1 1 1    6   10    4 o  246.019   2.8984  601.439   13.988  584.532   17.981  627.354   22.261  241.689   3.7198  250.350   4.4460 -8.660233 5.796867 
1 1 1    6   10    5 f  228.437   2.6997  521.551   12.181  526.037   18.802  518.306   15.992  229.271   4.1003  227.602   3.5131 1.668961 5.399460 
1 1 1    6   10    6 o  455.624   4.8966  2078.07   44.590  2034.78   61.702  2125.38   64.510  450.672   6.8456  460.576   7.0032 -9.903564 9.793205 
1 1 1    6   10    7 o  335.062   4.4387  1118.54   27.839  1108.13   33.784  1140.57   49.141  332.729   5.0768  337.395   7.2823 -4.666199 8.877305 
1 1 1    6   10    8 o  368.217   4.2866  1358.25   31.259  1353.23   47.612  1362.05   41.442  367.584   6.4763  368.849   5.6177 -1.264343 8.573260 
1 1 1    6   10    9 o  277.364   3.0116  767.216   16.662  804.016   24.664  736.320   22.599  283.458   4.3505  271.270   4.1654 12.18817 6.023115 
1 1 1    6   10   10 o  246.898   3.3153  608.662   15.386  606.057   18.766  614.003   26.872  246.124   3.8124  247.672   5.4249 -1.548111 6.630508 
1 1 1    6   10   11 o  347.251   6.1532   0.0000   0.0000  ?   ?   1207.41   42.734  ?   ?   347.251   6.1532      ?      ? 
1 1 1    6   10   12 o  373.703   4.0313  1397.83   30.123  1415.61   43.153  1380.94   42.070  376.017   5.7381  371.389   5.6638 4.627991 8.062583 
1 1 1    6   10   13 o  200.320   2.6082  401.450   10.449  403.462   14.891  399.499   14.665  200.814   3.7077  199.826   3.6694 0.9878998 5.216471 
1 1 1    6   10   14 o  515.497   6.0075  2647.36   60.766  2754.79   96.560  2576.92   78.191  523.967   9.2143  507.028   7.7107 16.93893 12.01492 
1 1 1    6   10   15 o  318.522   3.5884  1007.99   21.869  1042.42   37.029  989.557   27.099  322.611   5.7390  314.433   4.3092 8.178131 7.176710 
1 1 1    6   10   16 o  182.018   2.4176  331.503   8.7968  332.254   12.642  330.799   12.248  182.215   3.4691  181.820   3.3681 0.3957062 4.835185 
1 1 1    6   10   17 o  128.796   1.8324  166.049   4.6164  165.536   7.3326  166.385   5.9417  128.625   2.8504  128.967   2.3036 -0.3422394 3.664860 
1 1 1    6   10   18 o  282.398   3.2081  795.415   17.404  810.815   29.102  786.839   21.716  284.455   5.1153  280.341   3.8731 4.114227 6.416194 
1 1 1    6   10   19 o  109.174   2.6087  117.390   4.1836  122.265   10.538  116.477   4.5582  110.447   4.7708  107.900   2.1122 2.546547 5.217435 
1 1 1    6   10   20 o  178.236   2.4870  314.747   7.7980  325.312   15.351  311.073   9.0530  180.169   4.2603  176.303   2.5674 3.865616 4.974099 
1 1 1    6   10   21 o   58.457   1.8812   31.726   1.9866   40.059   3.9060   28.819   2.3073   63.248   3.0878   53.666   2.1497 9.582920 3.762413 
1 1 1    6   10   22 o  162.691   2.3961  266.255   7.2853  262.161   12.786  268.223   8.8650  161.706   3.9536  163.676   2.7081 -1.970444 4.792170 
1 1 1    6   10   23 o  211.911   2.9542  446.820   11.606  460.276   20.907  440.827   13.954  214.075   4.8832  209.747   3.3263 4.327881 5.908423 
1 1 1    6   10   24 o  151.370   2.2120  228.174   5.9208  232.645   11.523  226.570   6.9016  152.300   3.7828  150.440   2.2938 1.860245 4.423941 
1 1 1    6   10   25 o   31.109   3.7121   8.3192   1.7742   12.736   4.3858   7.4549   1.9400   34.957   6.5159   27.262   3.5581 7.694918 7.424122 
1 1 1    6   10   26 o  122.893   2.6266  149.241   4.5620  154.942   12.028  148.284   4.9303  124.082   4.8469  121.704   2.0255 2.377357 5.253139 
1 1 1    6   10   27 o   67.454   1.9769   49.129   2.2518   38.926   4.3804   52.794   2.6252   62.282   3.5166   72.626   1.8073 -10.34377 3.953826 
1 1 1    6   10   28 o  122.083   2.0146  143.838   3.9771  159.110   8.9776  140.109   4.4361  125.868   3.5663  118.298   1.8750 7.570892 4.029139 
1 1 1    6   10   29 o   56.471   2.4560   32.133   2.2861   31.844   4.8937   32.214   2.5856   56.238   4.3508   56.704   2.2799 -0.4655800 4.911992 
1 1 1    6   10   30 f  144.143   2.3176  203.149   6.0339  221.936   11.528  196.060   7.0814  148.469   3.8823  139.818   2.5323 8.650238 4.635163 
1 1 1    6   10   31 o   76.127   1.7876   56.870   2.5642   61.939   4.5346   54.487   3.1089   78.527   2.8873   73.728   2.1084 4.798477 3.575168 
1 1 1    6   10   32 o   56.350   2.4286   31.961   2.4456   32.176   4.6608   31.879   2.8728   56.373   4.1339   56.328   2.5501 0.4499817E-01 4.857168 
1 1 1    6   10   33 o   46.502   2.8632   23.159   2.2418   19.656   4.4546   24.347   2.5943   43.818   5.0830   49.186   2.6373 -5.367310 5.726450 
1 1 1    6   10   34 o   44.115   2.4871   19.417   2.0588   20.720   3.6507   18.810   2.4931   45.076   4.0495   43.154   2.8886 1.921925 4.974156 
1 1 1    6   10   35 o   78.874   2.4388   63.330   3.8293   64.257   5.7136   62.574   5.1595   79.330   3.6011   78.418   3.2898 0.9120865 4.877554 
1 1 1    6   10   36 o   26.321   5.0053   7.2630   2.6094   10.454   4.4876   5.6329   3.2073   30.149   7.4708   22.494   6.6632 7.655554 10.01057 
1 1 1    6   10   37 o   28.804   5.6729   10.593   3.4918   6.6312   6.0960   12.527   4.2599   24.432   9.1894   33.177   6.6546 -8.744768 11.34585 
1 1 1    6   10   38 o   41.517   4.1216   0.0000   0.0000  ?   ?    18.150   3.4223  ?   ?    41.517   4.1216      ?      ? 
1 1 1    6   10   39 o   14.855   4.8212  -1.4754   3.1997  -1.0103   5.0876  -1.7797   4.1156   15.871   7.2301   13.839   6.3798 2.031729 9.642385 
1 1 1    6   10   40 o   29.951   9.6601   0.0000   0.0000  ?   ?    13.761   6.5737  ?   ?    29.951   9.6601      ?      ? 
1 1 1    6   11    0 o  295.930   5.5890  877.185   31.016  883.736   54.201  873.996   37.820  296.573   9.1571  295.288   6.4106 0.000000 0.000000 
1 1 1    6   11    1 o  405.584   4.3663  1647.45   35.411  1630.02   49.525  1665.69   50.653  403.393   6.1385  407.775   6.2109 -4.381805 8.732500 
1 1 1    6   11    2 o  557.542   6.4704  3120.18   71.425  3122.46   94.575  3117.16  108.968  557.922   8.4756  557.162   9.7789 0.7600098 12.94074 
1 1 1    6   11    3 o  204.240   2.2526  417.292   9.2011  414.647   12.945  419.991   13.080  203.587   3.1793  204.894   3.1919 -1.307404 4.505177 
1 1 1    6   11    4 o  224.361   2.6422  501.887   11.689  493.420   15.239  513.988   18.218  222.080   3.4309  226.642   4.0192 -4.562134 5.284430 
1 1 1    6   11    5 o  194.581   2.4822  378.544   9.6536  385.492   13.946  372.151   13.376  196.294   3.5524  192.869   3.4677 3.424347 4.964302 
1 1 1    6   11    6 o  399.021   5.2899  1570.34   38.952  1531.95   46.533  1660.20   71.201  391.151   5.9482  406.891   8.7493 -15.74023 10.57982 
1 1 1    6   11    7 o  191.406   2.5262  371.729   9.5342  416.910   13.014  319.392   14.007  204.146   3.1875  178.666   3.9199 25.48030 5.052315 
1 1 1    6   11    8 f  155.177   1.7787  238.382   5.4798  260.845   8.3880  221.656   7.2379  161.488   2.5971  148.866   2.4310 12.62215 3.557348 
1 1 1    6   11    9 o  402.129   4.6766  1620.99   37.272  1607.19   56.521  1631.60   49.579  400.573   7.0551  403.684   6.1408 -3.110046 9.353241 
1 1 1    6   11   10 o  392.035   4.8768  1539.43   38.237  1535.35   53.920  1543.55   54.232  391.513   6.8861  392.556   6.9075 -1.042877 9.753527 
1 1 1    6   11   11 o  220.341   2.8151  485.557   12.400  478.436   17.239  493.192   17.851  218.669   3.9418  222.013   4.0202 -3.343765 5.630278 
1 1 1    6   11   12 o  186.489   2.4453  347.556   9.1089  355.056   13.273  340.879   12.524  188.387   3.5228  184.591   3.3922 3.796478 4.890519 
1 1 1    6   11   13 o  231.818   2.6523  538.765   11.894  533.436   19.424  541.961   15.045  230.883   4.2064  232.753   3.2320 -1.870544 5.304655 
1 1 1    6   11   14 o  141.235   1.9043  200.428   5.2980  194.212   8.1696  204.941   6.9601  139.333   2.9317  143.138   2.4312 -3.805725 3.808632 
1 1 1    6   11   15 o  165.434   2.0272  272.991   6.4100  276.570   10.826  271.059   7.9540  166.256   3.2560  164.613   2.4160 1.643585 4.054410 
1 1 1    6   11   16 o  218.202   2.8353  474.450   12.337  449.794   16.682  504.207   18.327  211.978   3.9349  224.425   4.0831 -12.44719 5.670547 
1 1 1    6   11   17 o  240.855   2.8891  581.085   13.760  579.286   21.087  582.419   18.159  240.507   4.3838  241.202   3.7643 -0.6959381 5.778184 
1 1 1    6   11   18 o  286.954   3.2540  823.036   17.982  831.973   29.837  817.939   22.534  288.104   5.1781  285.804   3.9422 2.300629 6.507978 
1 1 1    6   11   19 o  174.107   2.2034  302.471   7.5184  308.404   11.939  298.572   9.6786  175.499   3.4015  172.715   2.8019 2.783600 4.406874 
1 1 1    6   11   20 o  122.338   1.7132  150.204   3.9574  148.509   6.8156  151.066   4.8607  121.800   2.7979  122.877   1.9779 -1.076637 3.426371 
1 1 1    6   11   21 o   81.457   1.9415   64.268   2.3951   69.773   5.8659   63.167   2.6237   83.452   3.5145   79.461   1.6509 3.991081 3.882953 
1 1 1    6   11   22 o  203.891   2.7369  425.967   10.308  392.397   18.154  441.941   12.523  197.722   4.5909  210.059   2.9809 -12.33687 5.473738 
1 1 1    6   11   23 o  207.814   2.9194  426.651   11.123  449.849   20.553  417.043   13.227  211.618   4.8562  204.011   3.2418 7.607697 5.838797 
1 1 1    6   11   24 o   94.717   1.8739   86.668   2.7886   95.051   6.5293   84.797   3.0841   97.376   3.3526   92.058   1.6751 5.318275 3.747790 
1 1 1    6   11   25 o   54.019   2.3178   27.952   1.9423   31.366   4.6470   27.229   2.1380   55.883   4.1577   52.154   2.0497 3.729786 4.635518 
1 1 1    6   11   26 o  117.843   2.0722  133.161   4.2530  151.591   8.6913  127.358   4.8768  122.906   3.5357  112.779   2.1621 10.12726 4.144426 
1 1 1    6   11   27 o  161.755   3.0912  265.783   6.7853  259.494   18.480  266.763   7.2948  160.301   5.7643  163.208   2.2348 -2.906982 6.182345 
1 1 1    6   11   28 o  113.946   1.9627  134.088   3.7997  122.781   7.6360  137.809   4.3805  110.572   3.4530  117.319   1.8669 -6.746864 3.925339 
1 1 1    6   11   29 o   70.827   2.1508   49.003   2.5156   52.755   5.4819   48.003   2.8313   72.427   3.7844   69.227   2.0449 3.200554 4.301568 
1 1 1    6   11   30 o  143.832   2.3126  202.420   6.0245  220.869   11.453  195.362   7.0837  148.102   3.8667  139.563   2.5378 8.538834 4.625137 
1 1 1    6   11   31 o   52.344   2.2803   28.839   2.1798   24.280   3.8121   31.053   2.6570   49.057   3.8854   55.632   2.3880 -6.574932 4.560544 
1 1 1    6   11   32 o   67.280   2.0820   44.929   2.7636   49.249   4.3503   42.006   3.5784   69.930   3.1105   64.630   2.7684 5.299660 4.164027 
1 1 1    6   11   33 o   67.362   2.1222   46.109   2.4899   45.134   4.9029   46.448   2.8904   66.727   3.6738   67.997   2.1254 -1.269844 4.244321 
1 1 1    6   11   34 o   32.624   3.2320   10.588   2.0659   12.813   3.3608   9.2359   2.6193   35.249   4.7673   30.000   4.3654 5.248737 6.464048 
1 1 1    6   11   35 o   15.284   4.6378   0.2354   2.4420   0.9128   4.1068  -0.1351   3.0374   16.844   7.1080   13.724   5.9594 3.120297 9.275693 
1 1 1    6   11   36 o   27.438   4.5800   7.7584   2.2939   10.638   4.3299   6.6349   2.7047   30.394   7.2204   24.483   5.6367 5.911001 9.160012 
1 1 1    6   11   37 o   62.086   3.4569   45.719   3.4990   31.602   6.7207   50.968   4.0982   53.547   6.2756   70.625   2.9014 -17.07783 6.913841 
1 1 1    6   11   38 o   24.467   6.5842   0.0000   0.0000  ?   ?    7.0660   3.2933  ?   ?    24.467   6.5842      ?      ? 
1 1 1    6   11   39 o   35.033   6.3636   0.0000   0.0000  ?   ?    14.443   4.2943  ?   ?    35.033   6.3636      ?      ? 
1 1 1    6   12    0 o  168.477   2.6821  282.270   8.9782  303.757   13.580  265.587   11.966  174.130   3.9039  162.824   3.6788 0.000000 0.000000 
1 1 1    6   12    1 o  446.793   4.7997  1999.65   42.889  1999.70   60.684  1999.60   60.624  446.797   6.7910  446.788   6.7845 0.9765625E-02 9.599315 
1 1 1    6   12    2 o  325.058   4.3554  1031.98   25.784  996.932   30.434  1121.12   48.535  315.608   4.8216  334.508   7.2546 -18.90051 8.710733 
1 1 1    6   12    3 o  298.864   4.1798  894.314   24.472  894.244   31.576  894.420   38.725  298.887   5.2823  298.840   6.4793 0.4714966E-01 8.359650 
1 1 1    6   12    4 o  431.347   5.3681  1857.57   46.171  1780.97   62.450  1949.92   68.569  421.597   7.4063  441.097   7.7726 -19.49927 10.73620 
1 1 1    6   12    5 o  192.232   2.3060  370.625   8.8069  360.906   13.144  378.543   11.863  189.934   3.4602  194.529   3.0493 -4.595078 4.612087 
1 1 1    6   12    6 o  381.195   4.4328  1452.67   33.381  1439.77   43.815  1470.51   51.537  379.221   5.7770  383.169   6.7251 -3.947357 8.865648 
1 1 1    6   12    7 o  465.365   5.0003  2167.51   46.510  2123.01   64.420  2215.97   67.221  460.388   6.9963  470.342   7.1459 -9.954285 10.00062 
1 1 1    6   12    8 o  281.403   3.3084  779.668   18.093  741.406   22.771  845.193   29.799  272.210   4.1826  290.597   5.1272 -18.38727 6.616765 
1 1 1    6   12    9 o  370.318   4.6106  1372.39   34.126  1400.91   49.327  1346.21   47.262  373.999   6.5945  366.637   6.4454 7.362244 9.221223 
1 1 1    6   12   10 o  310.969   4.7699   0.0000   0.0000  ?   ?   967.831   29.666  ?   ?   310.969   4.7699      ?      ? 
1 1 1    6   12   11 o  297.741   3.8238  892.550   20.694  875.130   38.138  899.820   24.636  295.604   6.4508  299.879   4.1077 -4.274597 7.647601 
1 1 1    6   12   12 o  359.370   4.2103  1290.86   29.867  1307.83   46.256  1278.73   39.113  361.353   6.4003  357.387   5.4720 3.966888 8.420641 
1 1 1    6   12   13 o  217.484   2.5275  469.855   10.487  484.524   17.859  462.134   12.956  220.038   4.0581  214.930   3.0141 5.108734 5.054993 
1 1 1    6   12   14 o  173.484   2.1990  296.243   7.3783  319.850   12.294  282.955   9.2240  178.788   3.4383  168.180   2.7423 10.60840 4.397948 
1 1 1    6   12   15 o  201.000   2.6235  404.056   10.533  409.974   15.336  398.773   14.492  202.389   3.7888  199.612   3.6299 2.776489 5.247033 
1 1 1    6   12   16 o  257.016   3.0699  657.645   15.478  680.832   24.590  642.431   19.918  260.714   4.7159  253.318   3.9315 7.395798 6.139708 
1 1 1    6   12   17 o  163.980   2.1123  269.129   6.8071  268.866   10.665  269.310   8.8425  163.901   3.2535  164.059   2.6949 -0.1571808 4.224656 
1 1 1    6   12   18 o  187.365   3.5270  350.360   11.233  355.093   23.161  348.905   12.846  188.058   6.1580  186.672   3.4407 1.386230 7.054039 
1 1 1    6   12   19 o  169.265   2.4738  287.963   7.7827  284.147   13.809  289.740   9.4216  168.392   4.1002  170.137   2.7688 -1.744949 4.947522 
1 1 1    6   12   20 o  146.046   2.0132   0.0000   0.0000  ?   ?   213.418   5.8803  ?   ?   146.046   2.0132      ?      ? 
1 1 1    6   12   21 f  191.604   2.5733  362.539   8.2552  377.821   17.515  358.174   9.3600  194.049   4.5130  189.159   2.4741 4.889862 5.146665 
1 1 1    6   12   22 o   20.033   4.3871   4.1995   1.6959   2.0501   4.2128   4.6151   1.8526   19.030   7.5126   21.035   4.5329 -2.005104 8.774252 
1 1 1    6   12   23 o   66.909   2.0666   45.088   2.0983   44.476   5.0063   45.218   2.3111   66.593   3.7589   67.224   1.7189 -0.6309433 4.133246 
1 1 1    6   12   24 o  103.799   1.8834  104.336   3.0941  113.863   7.1668  102.154   3.4302  106.562   3.3627  101.036   1.6975 5.526245 3.766891 
1 1 1    6   12   25 o   72.948   2.5602   50.423   2.3643   57.347   7.2515   49.600   2.5009   75.498   4.8025   70.398   1.7763 5.099762 5.120445 
1 1 1    6   12   26 o  149.060   2.2736  209.383   5.5682  246.874   12.476  200.058   6.2222  156.774   3.9790  141.346   2.2011 15.42856 4.547252 
1 1 1    6   12   27 o  154.646   3.0084  241.488   6.2597  239.286   17.285  241.820   6.7155  153.905   5.6154  155.388   2.1609 -1.483368 6.016798 
1 1 1    6   12   28 o   86.276   2.0047   71.341   2.7166   80.074   6.3956   69.419   3.0008   89.282   3.5817   83.270   1.8018 6.011925 4.009400 
1 1 1    6   12   29 o   59.708   2.4691   34.682   2.6083   38.342   5.1661   33.430   3.0217   61.683   4.1876   57.732   2.6170 3.951519 4.938128 
1 1 1    6   12   30 o   56.293   2.5285   31.176   2.3846   33.224   5.0778   30.597   2.7010   57.356   4.4265   55.231   2.4452 2.125576 5.056980 
1 1 1    6   12   31 o   69.137   2.0719   47.999   2.5343   48.283   4.9083   47.896   2.9592   69.179   3.5475   69.095   2.1414 0.8386993E-01 4.143735 
1 1 1    6   12   32 o   55.695   2.3393   31.233   2.5764   31.676   3.9634   30.909   3.3905   56.002   3.5387   55.389   3.0606 0.6126633 4.678618 
1 1 1    6   12   33 o   47.234   2.5897   22.305   2.1204   23.307   4.2707   21.977   2.4427   47.761   4.4709   46.706   2.6149 1.055244 5.179432 
1 1 1    6   12   34 o   43.805   2.4996   19.805   2.0460   18.830   3.5504   20.290   2.5035   42.833   4.1445   44.777   2.7956 -1.943813 4.999172 
1 1 1    6   12   35 o   28.270   4.4283   8.7259   2.1826   8.7145   4.4296   8.7295   2.5082   27.509   7.7316   29.030   4.3200 -1.521078 8.856636 
1 1 1    6   12   36 o   30.709   4.4276   11.759   2.2986   7.9061   4.5836   13.054   2.6568   25.874   8.0278   35.544   3.7374 -9.669832 8.855144 
1 1 1    6   12   37 o   25.386   5.7911   6.5163   2.8387   10.941   6.2993   5.3887   3.1799   29.105   9.4621   21.666   6.6793 7.439102 11.58212 
1 1 1    6   12   38 f   40.432   5.3286   21.452   3.7005   14.963   6.7271   24.267   4.4311   33.249   9.5879   47.615   4.6531 -14.36585 10.65730 
1 1 1    6   12   39 o   21.130   6.9797   0.0000   0.0000  ?   ?    5.3875   3.4276  ?   ?    21.130   6.9797      ?      ? 
1 1 1    6   13    0 o  266.649   5.0856  706.854   25.123  696.385   30.223  730.265   45.197  263.626   5.7382  269.672   8.3979 0.000000 0.000000 
1 1 1    6   13    1 o  636.284   7.3728  4072.49   93.188  3991.80  139.415  4137.65  125.289  630.421   11.057  642.146   9.7555 -11.72522 14.74562 
1 1 1    6   13    2 f  389.964   5.4335  1524.32   41.526  1525.84   53.640  1522.03   65.603  390.291   6.8718  389.638   8.4184 0.6527710 10.86702 
1 1 1    6   13    3 o  255.053   3.2157  650.283   16.390  634.314   22.633  667.894   23.768  251.766   4.4948  258.340   4.6001 -6.573898 6.431482 
1 1 1    6   13    4 o  208.066   2.6791  430.526   11.096  408.078   14.847  458.925   16.699  201.963   3.6757  214.169   3.8986 -12.20692 5.358170 
1 1 1    6   13    5 o  371.066   8.0335  1379.84   59.619  1379.84   59.619  ?   ?   371.066   8.0335  ?   ?       ?      ? 
1 1 1    6   13    6 f  306.157   3.6079  921.364   21.408  1004.35   35.551  874.153   26.815  316.752   5.6117  295.562   4.5362 21.19016 7.215872 
1 1 1    6   13    7 o  266.896   3.0213  704.563   15.338  739.089   26.392  686.956   18.847  271.752   4.8559  262.040   3.5963 9.711884 6.042590 
1 1 1    6   13    8 o  359.612   4.0402  1274.08   27.536  1358.77   47.913  1232.31   33.647  368.329   6.5041  350.894   4.7945 17.43463 8.080300 
1 1 1    6   13    9 o  283.761   3.8231  785.543   19.752  855.508   37.220  758.115   23.304  292.273   6.3674  275.249   4.2333 17.02490 7.646169 
1 1 1    6   13   10 f  286.304   3.7114  812.079   18.859  838.831   36.613  802.418   22.002  289.416   6.3253  283.192   3.8846 6.223602 7.422890 
1 1 1    6   13   11 o  254.854   2.9129  639.941   14.055  680.595   24.496  619.988   17.161  260.770   4.6968  248.938   3.4469 11.83182 5.825877 
1 1 1    6   13   12 o  187.737   2.6813  347.269   9.1308  365.486   17.183  340.101   10.779  191.091   4.4961  184.383   2.9229 6.707687 5.362632 
1 1 1    6   13   13 o  203.609   2.6525  413.481   10.761  430.097   16.050  399.913   14.503  207.307   3.8710  199.910   3.6275 7.397125 5.305023 
1 1 1    6   13   14 o  209.252   2.5542  437.352   10.510  442.861   16.488  433.582   13.641  210.345   3.9193  208.159   3.2765 2.186325 5.108431 
1 1 1    6   13   15 o  166.473   2.3893  273.186   6.8618  285.625   13.955  269.220   7.8803  168.901   4.1310  164.045   2.4019 4.855942 4.778535 
1 1 1    6   13   16 o  368.993   4.6375  1365.86   29.520  1366.84   59.369  1365.54   34.024  368.765   8.0497  369.222   4.6076 -0.4569092 9.275078 
1 1 1    6   13   17 o  255.169   3.3927  639.192   15.096  680.038   30.326  625.735   17.406  260.340   5.8243  249.997   3.4813 10.34254 6.785470 
1 1 1    6   13   18 o  222.163   2.9247  486.835   10.890  508.757   23.088  480.562   12.350  225.211   5.1258  219.116   2.8181 6.095230 5.849451 
1 1 1    6   13   19 o  157.774   2.3138  239.590   6.1388  267.402   13.155  231.848   6.9408  163.338   4.0270  152.210   2.2800 11.12843 4.627657 
1 1 1    6   13   20 o  202.079   3.2024   0.0000   0.0000  ?   ?   409.011   12.943  ?   ?   202.079   3.2024      ?      ? 
1 1 1    6   13   21 o  207.413   2.8015  431.223   10.392  431.819   19.773  430.996   12.215  207.382   4.7673  207.444   2.9441 -0.6230164E-01 5.603062 
1 1 1    6   13   22 o  156.419   2.2775  242.794   6.1996  249.974   12.396  240.399   7.1594  157.869   3.9259  154.968   2.3100 2.901535 4.555044 
1 1 1    6   13   23 o   31.805   3.8294   8.3438   1.8923   14.055   4.6894   7.2330   2.0682   36.759   6.6200   26.851   3.8512 9.908388 7.658747 
1 1 1    6   13   24 o   93.013   1.9755   85.392   3.0127   88.952   6.5804   84.447   3.3887   94.169   3.4939   91.856   1.8446 2.313614 3.950963 
1 1 1    6   13   25 o   96.972   1.9554   92.020   2.9864   97.865   6.9186   90.682   3.3107   98.756   3.5029   95.187   1.7390 3.569733 3.910809 
1 1 1    6   13   26 o  124.608   2.0441  156.381   4.1896  154.366   8.9895  156.940   4.7353  124.006   3.6246  125.211   1.8909 -1.204163 4.088227 
1 1 1    6   13   27 o   90.847   2.7295   84.194   3.0601   81.403   9.2786   84.535   3.2415   89.801   5.1662   91.892   1.7637 -2.090744 5.458941 
1 1 1    6   13   28 o   69.915   2.1824   49.189   2.4035   48.843   5.4719   49.271   2.6755   69.684   3.9262   70.145   1.9071 -0.4609680 4.364892 
1 1 1    6   13   29 o   60.080   2.3309   33.252   2.2456   41.499   5.2631   31.416   2.4829   64.173   4.1007   55.987   2.2174 8.186131 4.661808 
1 1 1    6   13   30 o   59.429   2.4566   34.776   2.4153   36.951   5.2306   34.187   2.7230   60.476   4.3245   58.382   2.3321 2.094437 4.913235 
1 1 1    6   13   31 o   46.825   2.6989   22.620   2.1821   21.229   4.3037   23.102   2.5317   45.707   4.7078   47.943   2.6404 -2.235291 5.397722 
1 1 1    6   13   32 o   81.309   1.7434   64.817   2.6536   71.219   4.7614   61.933   3.1960   84.073   2.8317   78.544   2.0345 5.529381 3.486820 
1 1 1    6   13   33 o   50.597   2.1895   27.155   2.0582   22.144   3.4471   29.932   2.5658   46.669   3.6931   54.525   2.3528 -7.856224 4.378935 
1 1 1    6   13   34 o   25.482   4.7461   6.9152   2.2176   7.7034   4.4479   6.6545   2.5582   26.171   7.8661   24.794   5.3127 1.377241 9.492112 
1 1 1    6   13   35 o   28.953   4.4388   8.3307   2.2941   12.085   4.4404   6.9639   2.6793   32.694   6.9943   25.212   5.4674 7.481998 8.877614 
1 1 1    6   13   36 f   59.060   3.3969   34.002   3.3213   42.313   7.3858   31.895   3.7184   62.405   5.9177   55.715   3.3370 6.689869 6.793714 
1 1 1    6   13   37 o   30.260   5.3317   11.791   2.9670   8.8054   6.3927   12.610   3.3496   26.246   9.4779   34.275   4.8864 -8.028667 10.66333 
1 1 1    6   13   38 o   21.382   5.8850   4.9287   3.3542   5.3082   6.5225   4.7923   3.9110   22.282   9.1435   20.483   7.4116 1.798969 11.77009 
1 1 1    6   13   39 o   20.074   6.9478   0.0000   0.0000  ?   ?    4.8960   3.4035  ?   ?    20.074   6.9478      ?      ? 
1 1 1    6   14    0 o  113.680   2.7417  124.642   5.2980  120.302   6.0238  139.467   11.133  109.572   2.7526  117.789   4.7425 0.000000 0.000000 
1 1 1    6   14    1 o  125.688   1.8216  157.951   4.5775  160.119   6.5754  155.912   6.3765  126.524   2.5985  124.851   2.5536 1.672852 3.643209 
1 1 1    6   14    2 o  232.441   3.3226  541.403   15.140  544.381   19.591  536.987   23.858  233.253   4.1994  231.630   5.1501 1.622955 6.645187 
1 1 1    6   14    3 o  252.504   3.1988  634.290   16.082  601.025   21.551  676.099   24.160  245.081   4.3967  259.928   4.6475 -14.84663 6.397630 
1 1 1    6   14    4 o  303.480   4.2227  926.306   25.512  1002.71   35.514  844.843   36.671  316.490   5.6106  290.470   6.3124 26.02054 8.445489 
1 1 1    6   14    5 o  601.866   10.634  3644.93  110.472  3662.84  222.021  3639.03  127.357  601.659   18.451  602.073   10.577 -0.4139404 21.26720 
1 1 1    6   14    6 o  605.304   7.5165  3678.75   90.988  3706.69  129.674  3651.65  127.701  607.558   10.672  603.050   10.588 4.507874 15.03295 
1 1 1    6   14    7 o  538.994   5.9795  2916.02   62.494  2899.66  101.550  2925.99   79.285  537.600   9.4447  540.388   7.3359 -2.787842 11.95904 
1 1 1    6   14    8 o  448.730   5.0066  2008.77   43.247  2048.25   71.978  1986.47   54.100  452.059   7.9612  445.402   6.0732 6.656616 10.01319 
1 1 1    6   14    9 o  364.996   4.2466  1337.66   30.914  1256.21   44.425  1414.12   43.046  354.172   6.2717  375.820   5.7270 -21.64786 8.493128 
1 1 1    6   14   10 o  236.171   3.2530  540.198   13.844  599.800   26.661  518.197   16.198  244.761   5.4464  227.581   3.5588 17.18011 6.506054 
1 1 1    6   14   11 f  235.536   3.1438  546.989   12.980  572.503   25.774  538.320   15.024  239.111   5.3895  231.962   3.2384 7.149704 6.287616 
1 1 1    6   14   12 o  340.730   4.4097  1151.65   26.650  1188.69   51.770  1138.30   31.086  344.262   7.5190  337.199   4.6094 7.063263 8.819422 
1 1 1    6   14   13 o  286.586   3.7310  823.290   19.213  821.347   36.249  824.049   22.658  286.244   6.3319  286.927   3.9483 -0.6828308 7.462048 
1 1 1    6   14   14 o  129.219   2.1800  168.061   4.9912  164.982   9.5940  169.204   5.8443  128.382   3.7365  130.055   2.2469 -1.673477 4.360018 
1 1 1    6   14   15 o  137.994   2.1167  183.426   4.5935  202.236   10.757  179.231   5.0799  142.130   3.7843  133.858   1.8975 8.271484 4.233325 
1 1 1    6   14   16 o  220.983   3.0638  486.155   12.504  497.089   22.645  481.358   14.998  222.686   5.0846  219.279   3.4198 3.407288 6.127654 
1 1 1    6   14   17 o   72.537   2.9779   56.528   2.8432   47.787   7.7375   57.893   3.0571   69.004   5.6065   76.070   2.0094 -7.065613 5.955764 
1 1 1    6   14   18 o  205.182   2.7520  411.163   9.2848  440.780   20.340  403.367   10.436  209.615   4.8517  200.749   2.5992 8.866318 5.504058 
1 1 1    6   14   19 f  119.109   2.0214  137.580   3.9412  149.879   8.7215  134.424   4.4181  122.309   3.5654  115.910   1.9058 6.399384 4.042768 
1 1 1    6   14   20 o  156.731   2.3311   0.0000   0.0000  ?   ?   245.878   7.3071  ?   ?   156.731   2.3311      ?      ? 
1 1 1    6   14   21 o   51.270   2.4411   23.275   1.8608   31.162   4.8854   21.936   2.0125   55.724   4.3836   46.816   2.1494 8.907509 4.882147 
1 1 1    6   14   22 o  132.956   2.0375  176.905   4.4761  177.397   9.5835  176.768   5.0621  133.009   3.6026  132.904   1.9044 0.1057739 4.074971 
1 1 1    6   14   23 o   53.677   2.4612   26.285   2.0900   33.316   5.0057   24.800   2.3000   57.587   4.3462   49.767   2.3108 7.819603 4.922359 
1 1 1    6   14   24 o   97.506   2.5783   92.920   3.7306   99.181   9.3297   91.728   4.0702   99.296   4.6979   95.717   2.1262 3.579315 5.156669 
1 1 1    6   14   25 o  154.270   2.3883  236.113   6.6842  245.038   12.530  232.562   7.9026  156.184   4.0112  152.356   2.5935 3.828369 4.776592 
1 1 1    6   14   26 o  124.098   2.1023  153.182   4.4850  156.924   9.1202  151.988   5.1509  125.001   3.6481  123.196   2.0905 1.804108 4.204602 
1 1 1    6   14   27 o   60.276   3.8343   39.991   2.9141   32.568   8.2235   41.057   3.1163   56.542   7.2720   64.009   2.4343 -7.466663 7.668579 
1 1 1    6   14   28 o   53.785   2.7938   30.207   2.4292   27.280   5.2080   31.021   2.7462   51.948   5.0127   55.623   2.4686 -3.675148 5.587598 
1 1 1    6   14   29 o   74.217   2.1916   55.916   2.7410   54.274   5.6577   56.420   3.1333   73.402   3.8539   75.032   2.0880 -1.630280 4.383207 
1 1 1    6   14   30 o   39.992   3.3564   16.562   2.0042   15.733   4.8150   16.735   2.2043   39.174   6.1456   40.810   2.7006 -1.635460 6.712791 
1 1 1    6   14   31 o   25.182   4.7461   7.2948   2.3279   3.7852   5.0064   8.2629   2.6295   21.848   8.2972   28.516   4.6106 -6.667933 9.492190 
1 1 1    6   14   32 o   58.898   2.0117   34.663   2.2377   35.957   3.8946   34.025   2.7340   59.633   3.2655   58.164   2.3503 1.469158 4.023311 
1 1 1    6   14   33 o   42.030   2.6454   19.008   1.9804   15.716   3.5810   20.458   2.3770   39.055   4.5845   45.004   2.6408 -5.948635 5.290752 
1 1 1    6   14   34 o   69.397   2.3159   48.612   2.8224   50.095   5.5504   48.094   3.2778   69.793   3.9764   69.001   2.3752 0.7917099 4.631711 
1 1 1    6   14   35 o   51.037   2.8411   27.719   2.5650   25.324   4.8154   28.668   3.0307   49.014   4.9122   53.060   2.8560 -4.045708 5.682132 
1 1 1    6   14   36 o   28.145   6.0305   8.6496   3.4403   13.288   6.4010   6.7654   4.0797   32.267   9.3682   24.023   7.5963 8.243374 12.06092 
1 1 1    6   14   37 o   54.156   3.3553   0.0000   0.0000  ?   ?    30.397   3.6342  ?   ?    54.156   3.3553      ?      ? 
1 1 1    6   14   38 o   19.587   5.7131   1.0969   2.9361   9.6942   6.9254  -0.7871   3.2419   26.192   9.8058   12.982   5.8654 13.20973 11.42613 
1 1 1    6   15    0 o  332.682   5.9275  1104.39   33.693  1121.62   68.806  1098.96   38.643  334.113   10.318  331.251   5.8370 0.000000 0.000000 
1 1 1    6   15    1 o  191.655   2.1379  367.150   8.1898  359.506   11.349  375.456   11.830  189.576   2.9933  193.734   3.0532 -4.158417 4.275714 
1 1 1    6   15    2 o  348.434   5.3498  1216.52   37.279  1222.35   53.028  1210.83   52.418  349.256   7.5915  347.611   7.5398 1.645660 10.69950 
1 1 1    6   15    3 o  165.109   2.5276  270.577   7.9447  279.729   13.600  265.836   9.7884  167.200   4.0671  163.018   3.0022 4.182266 5.055147 
1 1 1    6   15    4 o  540.153   7.5339  2907.22   78.877  3020.97  129.646  2840.38   99.389  548.214   11.824  532.092   9.3394 16.12207 15.06787 
1 1 1    6   15    5 o  660.467   8.6886  4408.47  109.004  4314.42  184.851  4458.61  134.967  654.457   14.123  666.478   10.125 -12.02142 17.37726 
1 1 1    6   15    6 o  508.732   6.7132  2597.25   64.360  2594.24  111.535  2598.75   78.803  508.234   10.973  509.229   7.7374 -0.9956360 13.42646 
1 1 1    6   15    7 o  415.404   5.4956  1731.78   43.067  1722.38   74.404  1736.51   52.814  414.402   8.9773  416.407   6.3416 -2.005249 10.99123 
1 1 1    6   15    8 o  337.272   5.5692  1159.27   26.760  1113.30   68.550  1167.53   29.066  332.973   10.294  341.571   4.2547 -8.598267 11.13834 
1 1 1    6   15    9 o  102.816   2.5781  126.201   4.0115   74.881   8.2746  141.968   4.5865   86.491   4.7835  119.141   1.9248 -32.64939 5.156248 
1 1 1    6   15   10 o  139.594   3.0244  202.019   5.2768  186.211   15.603  204.061   5.6072  136.352   5.7216  142.837   1.9628 -6.485001 6.048869 
1 1 1    6   15   11 o  286.628   3.6506  822.015   17.926  824.172   36.454  821.327   20.587  286.768   6.3560  286.487   3.5930 0.2808838 7.301213 
1 1 1    6   15   12 o  172.973   2.4797  293.050   7.3176  311.679   15.190  287.420   8.3504  176.443   4.3045  169.503   2.4632 6.940308 4.959483 
1 1 1    6   15   13 o  167.968   2.4775  289.999   7.9355  255.146   12.944  310.986   10.045  159.639   4.0542  176.296   2.8488 -16.65770 4.954979 
1 1 1    6   15   14 o  244.047   3.3617  583.591   14.879  627.561   28.143  566.531   17.530  250.201   5.6241  237.892   3.6843 12.30875 6.723422 
1 1 1    6   15   15 o  137.038   2.1105  185.680   4.6399  191.760   10.419  184.176   5.1822  138.387   3.7644  135.689   1.9096 2.698547 4.221028 
1 1 1    6   15   16 o   74.071   2.2198   53.231   2.4113   57.449   6.1392   52.462   2.6220   75.725   4.0536   72.417   1.8103 3.307434 4.439524 
1 1 1    6   15   17 f   62.659   2.3778   41.725   2.0522   36.064   5.3266   42.711   2.2238   59.976   4.4406   65.342   1.7017 -5.365742 4.755523 
1 1 1    6   15   18 o  228.966   3.0433  532.047   12.661  510.291   23.207  541.267   15.107  225.460   5.1467  232.472   3.2493 -7.012375 6.086553 
1 1 1    6   15   19 o   40.684   3.2624   16.103   1.7419   17.295   5.0551   15.942   1.8555   41.459   6.0965   39.909   2.3247 1.549297 6.524711 
1 1 1    6   15   20 o   84.574   1.9308   74.885   2.9024   64.358   5.3509   79.274   3.4548   80.142   3.3384   89.005   1.9408 -8.862991 3.861567 
1 1 1    6   15   21 o  112.648   1.9727  128.676   3.7783  124.093   7.6921  130.133   4.3376  111.262   3.4568  114.034   1.9019 -2.772079 3.945446 
1 1 1    6   15   22 o  154.301   2.2649  244.813   6.3295  223.857   11.515  253.886   7.5767  149.366   3.8547  159.236   2.3791 -9.869446 4.529813 
1 1 1    6   15   23 o  171.866   2.4418  280.707   6.6369  322.202   15.563  271.483   7.3375  179.069   4.3457  164.663   2.2280 14.40543 4.883535 
1 1 1    6   15   24 o   73.701   2.8423   55.556   3.0472   53.120   7.5968   56.023   3.3265   72.604   5.2316   74.797   2.2237 -2.192062 5.684611 
1 1 1    6   15   25 f  116.060   2.0679  135.313   4.0945  134.520   8.3579  135.563   4.6968  115.758   3.6101  116.361   2.0182 -0.6025620 4.135894 
1 1 1    6   15   26 o   54.878   2.7384   28.797   2.1988   32.496   5.6676   28.141   2.3857   56.755   4.9930   53.001   2.2507 3.754227 5.476850 
1 1 1    6   15   27 o  134.637   2.9279  181.322   5.4156  184.037   14.676  180.894   5.8268  134.898   5.4396  134.376   2.1681 0.5216675 5.855717 
1 1 1    6   15   28 o  108.289   2.1244  121.218   3.9462  110.958   7.8170  124.727   4.5715  105.004   3.7222  111.574   2.0486 -6.570053 4.248749 
1 1 1    6   15   29 o   57.901   2.6464   34.023   2.6503   33.295   5.2750   34.269   3.0652   57.372   4.5972   58.430   2.6230 -1.058128 5.292844 
1 1 1    6   15   30 o   85.709   2.8284   74.845   3.5209   73.538   8.8374   75.092   3.8387   84.918   5.2034   86.500   2.2189 -1.581665 5.656797 
1 1 1    6   15   31 o   56.936   2.8650   32.544   2.9346   33.726   5.5670   32.089   3.4534   57.464   4.8438   56.407   3.0611 1.057217 5.730035 
1 1 1    6   15   32 o   46.851   2.4170   22.036   2.1154   22.853   3.7587   21.656   2.5591   47.371   3.9673   46.330   2.7618 1.040806 4.833967 
1 1 1    6   15   33 o   40.236   2.8071   16.681   2.1656   16.283   3.5894   16.908   2.7155   39.711   4.5193   40.761   3.3310 -1.049747 5.614247 
1 1 1    6   15   34 o   34.427   4.0530   12.763   2.3703   12.831   4.6289   12.739   2.7596   33.687   7.0933   35.167   3.9235 -1.480206 8.106052 
1 1 1    6   15   35 o   25.977   5.5185   7.4486   2.5255   8.0828   6.5481   7.3378   2.7373   26.215   9.5800   25.739   5.4808 0.4764385 11.03694 
1 1 1    6   15   36 o   18.867   5.6426   1.9775   2.9224   3.9020   6.9701   1.5671   3.2190   22.003   9.2714   15.730   6.4339 6.272944 11.28513 
1 1 1    6   15   37 o   38.403   5.1613   16.605   3.0662   19.094   7.0597   16.026   3.4041   37.979   9.3455   38.827   4.3836 -0.8484192 10.32251 
1 1 1    6   15   38 o   17.423   5.1374   2.3597   2.9539  -3.6405   6.7143   3.7998   3.2894   16.316   7.7132   18.530   6.7881 -2.214016 10.27483 
1 1 1    6   16    0 o  376.605   6.6159  1446.65   44.085  1372.29   83.897  1475.01   51.815  369.488   11.377  383.722   6.7563 0.000000 0.000000 
1 1 1    6   16    1 o  278.387   3.0310  774.935   16.867  759.014   23.391  792.180   24.344  275.412   4.2465  281.362   4.3262 -5.949249 6.062078 
1 1 1    6   16    2 o  295.544   4.5644  874.792   26.979  871.891   38.243  877.667   38.066  295.054   6.4807  296.034   6.4293 -0.9792480 9.128809 
1 1 1    6   16    3 o  325.520   4.5697  1061.34   29.088  1060.71   46.266  1061.76   37.406  325.389   7.1094  325.652   5.7432 -0.2632141 9.139383 
1 1 1    6   16    4 o  177.124   3.3536   0.0000   0.0000  ?   ?   313.860   11.880  ?   ?   177.124   3.3536      ?      ? 
1 1 1    6   16    5 o  406.091   5.3625  1664.44   41.462  1613.74   69.816  1692.06   51.534  401.140   8.7022  411.042   6.2687 -9.901886 10.72493 
1 1 1    6   16    6 o  497.886   6.9370  2485.94   67.543  2500.13  107.565  2476.70   86.786  498.860   10.781  496.911   8.7325 1.949219 13.87406 
1 1 1    6   16    7 o  238.794   4.2431  570.597   15.983  571.935   36.424  570.278   17.787  238.854   7.6247  238.734   3.7254 0.1204376 8.486108 
1 1 1    6   16    8 o  298.869   4.0012  903.585   22.816  863.889   38.106  925.768   28.486  293.630   6.4888  304.108   4.6835 -10.47791 8.002480 
1 1 1    6   16    9 o  224.556   3.9658  514.192   13.244  491.490   32.152  518.831   14.534  221.393   7.2613  227.718   3.1913 -6.325500 7.931668 
1 1 1    6   16   10 o  221.830   3.8734  495.718   11.760  489.124   31.832  496.760   12.656  220.830   7.2074  222.829   2.8398 -1.999252 7.746710 
1 1 1    6   16   11 o  169.749   2.4593  285.555   7.2066  293.963   14.587  282.840   8.2888  171.353   4.2565  168.145   2.4648 3.207230 4.918653 
1 1 1    6   16   12 o  203.779   2.7239  418.712   9.4473  410.011   19.283  421.461   10.837  202.317   4.7654  205.242   2.6401 -2.925247 5.447880 
1 1 1    6   16   13 o  260.858   4.5602  660.100   16.677  714.918   44.865  651.310   17.965  266.633   8.4132  255.083   3.5214 11.55058 9.120396 
1 1 1    6   16   14 o  202.991   3.6804  397.645   10.312  434.834   28.335  391.968   11.071  208.074   6.8088  197.909   2.7970 10.16478 7.360882 
1 1 1    6   16   15 o  204.027   2.8341  390.625   9.4670  463.899   21.353  372.697   10.562  215.082   4.9638  192.972   2.7366 22.11072 5.668230 
1 1 1    6   16   16 o  168.945   3.1978  271.879   7.3117  306.046   20.706  267.011   7.8152  174.545   5.9314  163.344   2.3923 11.20045 6.395621 
1 1 1    6   16   17 o  125.917   2.0394  155.356   4.0262  164.234   9.3713  153.347   4.4587  128.029   3.6598  123.804   1.8007 4.225037 4.078859 
1 1 1    6   16   18 o  146.863   2.4092  209.583   6.5797  233.673   11.997  199.219   7.8689  152.671   3.9289  141.055   2.7893 11.61581 4.818330 
1 1 1    6   16   19 o   77.331   2.1067   61.251   2.3245   57.978   5.9233   61.846   2.5273   76.039   3.8949   78.624   1.6072 -2.585281 4.213498 
1 1 1    6   16   20 o  112.119   1.7402   0.0000   0.0000  ?   ?   125.782   3.9021  ?   ?   112.119   1.7402      ?      ? 
1 1 1    6   16   21 o   95.000   2.0539   90.812   3.3478   89.643   6.7659   91.191   3.8524   94.549   3.5780   95.452   2.0180 -0.9027023 4.107829 
1 1 1    6   16   22 o  172.142   2.4885  288.187   7.3013  314.714   15.264  280.317   8.3141  176.987   4.3123  167.296   2.4848 9.690781 4.976955 
1 1 1    6   16   23 o  116.321   2.0163  139.258   3.8582  129.206   8.1456  142.165   4.3807  113.465   3.5895  119.177   1.8379 -5.711433 4.032644 
1 1 1    6   16   24 o  153.514   2.2488  240.927   5.8885  227.541   11.864  245.303   6.7828  150.512   3.9413  156.517   2.1668 -6.004745 4.497694 
1 1 1    6   16   25 o   88.802   2.1217   75.165   2.9512   85.538   6.9949   72.919   3.2551   92.264   3.7907   85.340   1.9071 6.923485 4.243414 
1 1 1    6   16   26 o   58.131   2.5832   32.770   2.3736   35.910   5.5087   32.054   2.6303   59.699   4.6137   56.562   2.3251 3.137238 5.166475 
1 1 1    6   16   27 o   35.142   5.3449   13.555   2.3175   11.696   7.3922   13.758   2.4406   33.282   10.168   37.002   3.2979 -3.719967 10.68973 
1 1 1    6   16   28 o  138.232   2.2043  192.904   5.0415  190.417   10.724  193.609   5.7121  137.468   3.9005  138.996   2.0548 -1.528503 4.408638 
1 1 1    6   16   29 o  115.397   2.0996  134.811   3.9354  132.486   8.5737  135.431   4.4296  114.561   3.7420  116.232   1.9055 -1.671173 4.199206 
1 1 1    6   16   30 o   52.113   2.8540   29.930   2.2355   23.811   5.0766   31.402   2.4899   48.292   5.2561   55.933   2.2258 -7.640438 5.707940 
1 1 1    6   16   31 f   41.710   3.9070   20.809   2.2488   14.382   5.1558   22.319   2.4990   36.348   7.3492   47.071   2.6545 -10.72284 7.813955 
1 1 1    6   16   32 o   49.504   2.3550   25.018   2.1504   24.549   3.8555   25.230   2.5909   49.014   3.9331   49.993   2.5912 -0.9792290 4.709931 
1 1 1    6   16   33 o   24.570   4.8349   6.9430   2.2684   5.4254   4.7951   7.3806   2.5747   22.955   8.2166   26.184   5.0983 -3.229557 9.669790 
1 1 1    6   16   34 o   38.729   3.8156   15.577   2.7079   16.865   5.0046   15.044   3.2200   39.395   6.3517   38.063   4.2299 1.332600 7.631292 
1 1 1    6   16   35 f   50.513   3.8474   26.470   3.1428   29.140   6.9829   25.791   3.5195   51.024   6.8427   50.003   3.5193 1.021744 7.694704 
1 1 1    6   16   36 o   18.277   5.0538   2.9764   2.8991  -5.4041   6.5417   5.0247   3.2341   15.698   7.4965   20.856   6.7798 -5.157777 10.10757 
1 1 1    6   16   37 o   32.315   5.5375   13.756   3.1241   11.798   7.0277   14.239   3.4876   28.458   9.9708   36.172   4.8209 -7.713749 11.07509 
1 1 1    6   17    0 o  261.878   4.7622  684.251   21.173  694.455   43.630  681.108   24.215  262.954   8.3145  260.801   4.6458 0.000000 0.000000 
1 1 1    6   17    1 o  409.281   5.6993  1684.78   45.889  1648.81   71.260  1710.26   59.980  405.438   8.7880  413.124   7.2594 -7.685486 11.39859 
1 1 1    6   17    2 o  306.233   4.7401  939.034   29.023  921.543   40.459  957.576   41.657  303.299   6.6699  309.166   6.7370 -5.867126 9.480186 
1 1 1    6   17    3 o  363.345   4.8416  1319.13   32.957  1333.09   57.951  1312.46   40.068  364.640   7.9463  362.050   5.5335 2.590179 9.683143 
1 1 1    6   17    4 o  178.933   2.7857  321.497   9.7078  315.416   15.542  325.387   12.431  177.527   4.3774  180.339   3.4466 -2.812378 5.571404 
1 1 1    6   17    5 o  383.434   5.0576  1495.29   37.486  1384.33   60.176  1565.66   47.920  371.514   8.0987  395.355   6.0604 -23.84125 10.11524 
1 1 1    6   17    6 o  605.177   7.9960  3689.19   91.301  3672.61  157.654  3697.55  111.994  603.531   13.061  606.824   9.2279 -3.293335 15.99193 
1 1 1    6   17    7 o  147.699   3.1050  227.011   7.1648  204.628   16.089  232.548   8.0021  142.930   5.6282  152.468   2.6242 -9.538025 6.209953 
1 1 1    6   17    8 o  255.729   3.9733   0.0000   0.0000  ?   ?   654.559   20.321  ?   ?   255.729   3.9733      ?      ? 
1 1 1    6   17    9 o  190.567   3.5653  373.604   10.840  347.420   23.871  380.407   12.167  186.152   6.4117  194.981   3.1200 -8.828262 7.130510 
1 1 1    6   17   10 o  260.440   3.3272  692.080   15.211  652.650   29.353  706.554   17.785  255.174   5.7516  265.707   3.3467 -10.53207 6.654412 
1 1 1    6   17   11 o   71.902   2.5635   51.931   2.8872   51.464   6.6225   52.041   3.2081   71.679   4.6195   72.126   2.2240 -0.4464874 5.127007 
1 1 1    6   17   12 o  278.753   3.5879  801.798   18.869  704.617   31.471  856.336   23.576  265.066   5.9365  292.439   4.0310 -27.37247 7.175730 
1 1 1    6   17   13 o  102.194   2.0875  105.595   3.3322  102.819   7.6376  106.247   3.7032  101.328   3.7687  103.060   1.7966 -1.731720 4.175081 
1 1 1    6   17   14 o  113.295   2.1402  135.490   4.3955  111.096   7.7307  147.142   5.3432  105.321   3.6701  121.269   2.2030 -15.94775 4.280500 
1 1 1    6   17   15 o  272.378   3.5492  754.818   17.704  717.987   31.942  771.149   21.270  267.327   5.9744  277.428   3.8334 -10.10110 7.098482 
1 1 1    6   17   16 o  131.662   1.8615   0.0000   0.0000  ?   ?   173.437   4.9017  ?   ?   131.662   1.8615      ?      ? 
1 1 1    6   17   17 o   81.051   2.7636   69.391   2.5699   61.625   8.2810   70.219   2.7033   78.324   5.2864   83.779   1.6134 -5.455002 5.527115 
1 1 1    6   17   18 o  160.828   3.2246  256.819   8.6018  264.673   18.436  254.634   9.7253  162.217   5.6824  159.439   3.0499 2.777817 6.449152 
1 1 1    6   17   19 o   39.958   3.7804   16.343   1.9710   16.224   5.3989   16.362   2.1171   39.494   7.0928   40.423   2.6187 -0.9290771 7.560781 
1 1 1    6   17   20 o  131.258   1.8788   0.0000   0.0000  ?   ?   172.415   4.9320  ?   ?   131.258   1.8788      ?      ? 
1 1 1    6   17   21 o  119.108   2.0718  147.065   4.2428  132.539   8.3439  152.131   4.9273  114.937   3.6298  123.280   1.9984 -8.342834 4.143552 
1 1 1    6   17   22 o   59.590   2.5219   36.248   2.3022   34.672   5.3818   36.602   2.5470   58.716   4.5829   60.463   2.1063 -1.746662 5.043747 
1 1 1    6   17   23 o  158.423   3.1136  228.145   5.9225  284.113   19.689  222.577   6.2101  167.747   5.8686  149.099   2.0825 18.64822 6.227193 
1 1 1    6   17   24 o  107.572   2.0724  114.054   3.4605  119.192   8.1342  112.919   3.8237  108.936   3.7335  106.209   1.8001 2.726387 4.144807 
1 1 1    6   17   25 o   95.904   2.1332   94.338   3.3513   88.667   7.1389   95.942   3.7956   93.923   3.8004   97.885   1.9388 -3.961639 4.266383 
1 1 1    6   17   26 o   52.818   3.0045   29.541   2.2094   26.114   5.6847   30.151   2.3979   50.779   5.5975   54.857   2.1856 -4.077190 6.009027 
1 1 1    6   17   27 o   97.071   2.9585   95.848   3.6710   93.873   10.717   96.111   3.9073   96.197   5.5706   97.946   1.9946 -1.749130 5.916904 
1 1 1    6   17   28 o   83.700   2.2543   72.326   3.0664   67.247   6.5804   73.734   3.4657   81.630   4.0306   85.770   2.0204 -4.139503 4.508625 
1 1 1    6   17   29 o  127.451   2.1276  168.776   4.6005  153.477   9.2390  173.820   5.3049  123.257   3.7479  131.646   2.0148 -8.389687 4.255108 
1 1 1    6   17   30 o   98.792   2.9777   91.674   3.6476  109.284   11.536   89.718   3.8448  103.046   5.5974   94.538   2.0335 8.508553 5.955369 
1 1 1    6   17   31 o   55.715   2.7797   32.961   2.3876   29.449   5.4146   33.809   2.6602   53.464   5.0637   57.965   2.2946 -4.501194 5.559395 
1 1 1    6   17   32 o   46.467   2.3364   21.139   2.0468   24.455   3.6553   19.624   2.4705   48.911   3.7367   44.024   2.8059 4.887489 4.672895 
1 1 1    6   17   33 o   32.664   4.4111   13.136   2.2115   9.1895   4.8623   14.165   2.4832   28.093   8.1677   37.235   3.3345 -9.142651 8.822104 
1 1 1    6   17   34 o   19.488   5.0159   3.8460   2.3357   2.9197   4.8430   4.1267   2.6663   19.578   7.9321   19.398   6.1417 0.1796436 10.03189 
1 1 1    6   17   35 o   35.643   5.2894   15.686   3.0263   13.467   6.6952   16.255   3.3926   31.991   9.6579   39.294   4.3169 -7.303453 10.57878 
1 1 1    6   17   36 o   32.232   5.4824   14.156   3.4264   8.7990   6.6888   16.061   3.9896   26.034   9.6585   38.431   5.1905 -12.39744 10.96488 
1 1 1    6   17   37 o   23.291   5.8336   7.1383   3.5977   2.8993   6.7143   8.8455   4.2611   20.211   8.8186   26.372   7.6392 -6.161182 11.66724 
1 1 1    6   18    0 o  231.942   4.5230  539.178   19.367  541.177   34.812  538.282   23.307  232.110   7.5164  231.775   5.0332 0.000000 0.000000 
1 1 1    6   18    1 o  420.365   6.4358  1772.54   54.064  1813.08   78.362  1735.71   74.687  424.926   9.2206  415.804   8.9810 9.122101 12.87162 
1 1 1    6   18    2 o  471.687   6.2509  2227.53   55.318  2250.72   96.973  2216.34   67.352  473.190   10.247  470.183   7.1623 3.006958 12.50178 
1 1 1    6   18    3 o  211.687   3.1547  452.254   13.179  423.223   19.972  474.649   17.541  205.600   4.8569  217.774   4.0274 -12.17427 6.309451 
1 1 1    6   18    4 o  127.045   2.4292  161.977   5.7899  160.139   10.099  162.877   7.0667  126.493   3.9919  127.597   2.7691 -1.104401 4.858315 
1 1 1    6   18    5 o  312.335   4.1896  981.261   24.702  965.807   42.509  989.140   30.353  310.368   6.8481  314.301   4.8286 -3.933319 8.379289 
1 1 1    6   18    6 o  271.120   4.6528  777.569   21.768  655.448   41.770  823.104   25.506  255.511   8.1738  286.729   4.4477 -31.21864 9.305504 
1 1 1    6   18    7 o  259.377   3.5071  686.113   17.569  622.921   28.094  726.697   22.514  249.331   5.6339  269.423   4.1783 -20.09154 7.014180 
1 1 1    6   18    8 o  269.446   4.7365  735.495   20.463  716.197   45.287  740.446   22.939  266.949   8.4823  271.943   4.2175 -4.993958 9.472948 
1 1 1    6   18    9 o  213.614   3.9316  454.832   13.015  461.435   30.438  453.355   14.397  214.400   7.0985  212.829   3.3823 1.571289 7.863111 
1 1 1    6   18   10 o  142.374   2.2044  200.264   4.9626  207.113   11.364  198.650   5.5164  143.825   3.9506  140.922   1.9573 2.903351 4.408887 
1 1 1    6   18   11 o  160.223   2.3528  263.642   6.7294  242.011   12.555  272.360   7.9710  155.455   4.0382  164.991   2.4156 -9.536057 4.705588 
1 1 1    6   18   12 o  118.624   2.2514  129.036   4.5718  164.288   9.8126  119.263   5.1668  128.073   3.8309  109.174   2.3663 18.89877 4.502779 
1 1 1    6   18   13 o   48.941   3.1245   24.812   1.9757   22.964   5.6267   25.072   2.1100   47.824   5.8828   50.059   2.1075 -2.234962 6.248906 
1 1 1    6   18   14 o  323.046   4.3697  1032.77   25.937  1090.14   47.742  1008.74   30.894  328.996   7.2558  317.096   4.8713 11.90005 8.739366 
1 1 1    6   18   15 o  204.349   3.7656  403.668   11.548  443.403   28.667  395.971   12.617  209.854   6.8302  198.843   3.1726 11.01059 7.531117 
1 1 1    6   18   16 o  182.783   2.6448  336.620   9.0148  329.971   15.868  339.788   10.954  181.366   4.3747  184.200   2.9734 -2.833435 5.289522 
1 1 1    6   18   17 o   75.805   2.1648   59.596   2.3400   54.685   5.9190   60.505   2.5475   73.843   4.0078   77.766   1.6379 -3.923767 4.329619 
1 1 1    6   18   18 o  117.115   2.0303  139.042   3.9995  134.295   8.2727  140.491   4.5690  115.744   3.5737  118.487   1.9281 -2.742851 4.060632 
1 1 1    6   18   19 o   81.896   2.0894   62.840   2.3690   73.394   6.5880   61.273   2.5388   85.536   3.8510   78.255   1.6221 7.280586 4.178703 
1 1 1    6   18   20 o   88.322   2.0732   83.142   2.9331   69.915   6.2499   86.878   3.3216   83.472   3.7437   93.172   1.7825 -9.700188 4.146385 
1 1 1    6   18   21 o  129.211   2.1552  165.293   4.6351  171.117   9.8991  163.658   5.2456  130.565   3.7909  127.858   2.0514 2.707062 4.310313 
1 1 1    6   18   22 o  106.688   2.7854  118.012   3.9460  109.412   10.884  119.314   4.2341  104.202   5.2224  109.173   1.9392 -4.971024 5.570774 
1 1 1    6   18   23 o   59.800   3.3460   30.850   2.1970   42.646   8.2555   29.950   2.2792   64.909   6.3593   54.691   2.0837 10.21772 6.691930 
1 1 1    6   18   24 o  126.534   2.2023  157.911   4.5771  165.512   9.9848  155.889   5.1500  128.307   3.8910  124.761   2.0640 3.545959 4.404512 
1 1 1    6   18   25 o   51.698   2.9332   24.686   2.3344   30.493   5.7589   23.544   2.5536   54.937   5.2413   48.459   2.6348 6.478371 5.866348 
1 1 1    6   18   26 o  101.244   2.1159  100.492   3.2792  106.739   7.8758   99.182   3.6067  102.973   3.8242   99.516   1.8121 3.456825 4.231832 
1 1 1    6   18   27 o   21.777   5.7987   1.5611   2.0964   9.0228   7.4305   0.9158   2.1852   30.121   10.277   13.433   5.3751 16.68814 11.59749 
1 1 1    6   18   28 o   94.788   2.2144   86.058   3.2655   97.685   7.7971   83.584   3.5961   98.279   3.9668   91.297   1.9695 6.982208 4.428830 
1 1 1    6   18   29 o   66.103   3.2959   42.905   2.4982   46.393   8.4217   42.568   2.6159   67.067   6.2786   65.140   2.0079 1.927109 6.591839 
1 1 1    6   18   30 o   94.040   2.1251   87.462   3.2812   92.517   7.1687   86.122   3.6904   95.474   3.7543   92.607   1.9925 2.866974 4.250291 
1 1 1    6   18   31 o   72.297   2.2094   53.229   2.4718   52.653   5.7373   53.361   2.7390   71.732   3.9991   72.861   1.8796 -1.129272 4.418794 
1 1 1    6   18   32 o   34.701   4.2042   14.926   2.1771   9.8819   4.6800   16.320   2.4594   29.339   7.8281   40.064   3.0694 -10.72426 8.408339 
1 1 1    6   18   33 o   41.752   3.9562   20.605   2.5301   15.520   5.1740   22.204   2.9005   36.869   7.2757   46.634   3.1099 -9.764790 7.912430 
1 1 1    6   18   34 o   30.343   4.7773   14.724   2.5592   1.0135   7.0277   16.820   2.7479   20.265   8.9296   40.421   3.3991 -20.15670 9.554637 
1 1 1    6   18   35 o   18.938   5.4220   3.2212   2.8923  -0.0832   6.8295   3.9433   3.1927   18.849   8.5148   19.027   6.7152 -0.1774502 10.84409 
1 1 1    6   18   36 o   21.241   5.7532   4.6210   2.8746   6.6696   6.5865   4.1390   3.1949   23.369   9.3399   19.113   6.7203 4.256067 11.50631 
1 1 1    6   18   37 o   21.047   6.0305   4.9568   3.6213   6.8998   6.9062   4.2200   4.2529   22.784   9.3889   19.311   7.5708 3.472185 12.06101 
1 1 1    6   19    0 o  245.708   4.7180  618.439   22.255  556.524   35.835  657.314   28.395  235.333   7.6314  256.083   5.5499 0.000000 0.000000 
1 1 1    6   19    1 o  123.912   3.1550  140.576   5.9173  174.509   14.951  134.273   6.4434  131.975   5.6642  115.849   2.7809 16.12511 6.310059 
1 1 1    6   19    2 o  246.989   3.8670   0.0000   0.0000  ?   ?   610.596   19.102  ?   ?   246.989   3.8670      ?      ? 
1 1 1    6   19    3 o  220.217   3.4995   0.0000   0.0000  ?   ?   485.328   15.413  ?   ?   220.217   3.4995      ?      ? 
1 1 1    6   19    4 f  206.168   3.0989  428.215   12.515  412.066   19.606  439.320   16.258  202.839   4.8328  209.496   3.8803 -6.657318 6.197814 
1 1 1    6   19    5 o  364.082   6.2472  1351.63   37.016  1300.03   79.997  1365.69   41.755  359.020   11.141  369.144   5.6557 -10.12366 12.49431 
1 1 1    6   19    6 o  334.635   5.1540   0.0000   0.0000  ?   ?   1122.00   34.495  ?   ?   334.635   5.1540      ?      ? 
1 1 1    6   19    7 f  418.644   7.2596  1750.85   47.757  1793.05  109.796  1741.00   53.037  420.687   13.050  416.602   6.3654 4.084839 14.51929 
1 1 1    6   19    8 o   93.234   3.3234   92.036   4.7590   79.421   10.794   95.080   5.3022   88.989   6.0649   97.480   2.7196 -8.491631 6.646743 
1 1 1    6   19    9 o  203.811   2.9127  412.862   10.917  423.974   19.944  408.107   13.045  205.697   4.8478  201.925   3.2301 3.771515 5.825340 
1 1 1    6   19   10 o   89.538   2.3651   84.430   3.5484   72.619   7.1524   88.286   4.0868   85.139   4.2004   93.938   2.1753 -8.798386 4.730242 
1 1 1    6   19   11 o  251.966   3.4698  630.040   16.118  653.560   29.380  619.913   19.279  255.166   5.7570  248.767   3.8749 6.398376 6.939569 
1 1 1    6   19   12 o  248.878   3.4643  597.248   15.379  674.546   30.219  570.231   17.865  259.170   5.8299  238.586   3.7439 20.58369 6.928572 
1 1 1    6   19   13 o  215.007   2.9102  466.288   11.191  456.873   21.175  469.937   13.182  213.374   4.9619  216.639   3.0423 -3.264038 5.820367 
1 1 1    6   19   14 o  269.089   3.5395  727.361   17.049  725.570   32.354  728.050   20.061  268.634   6.0220  269.544   3.7212 -0.9103088 7.078961 
1 1 1    6   19   15 o  151.342   2.9673   0.0000   0.0000  ?   ?   229.383   8.9815  ?   ?   151.342   2.9673      ?      ? 
1 1 1    6   19   16 o   32.910   4.3049   11.318   1.6918   10.843   5.2797   11.372   1.7860   32.118   8.1918   33.701   2.6497 -1.582542 8.609703 
1 1 1    6   19   17 f  105.115   1.9881  105.087   3.0929  119.114   7.8754  102.529   3.3632  109.001   3.6125  101.229   1.6612 7.772041 3.976142 
1 1 1    6   19   18 o   60.577   2.5491   38.897   2.0477   34.041   5.5748   39.654   2.2016   58.204   4.7890   62.951   1.7487 -4.747463 5.098289 
1 1 1    6   19   19 o  179.820   2.5683  318.924   7.9658  335.247   16.219  313.735   9.1447  182.659   4.4396  176.982   2.5835 5.677338 5.136616 
1 1 1    6   19   20 o  136.272   2.1395  189.806   4.8074  179.669   10.170  192.723   5.4555  133.789   3.8006  138.755   1.9659 -4.965881 4.278956 
1 1 1    6   19   21 o  127.874   2.1736  162.844   4.6564  165.988   9.8165  161.931   5.2894  128.573   3.8175  127.175   2.0796 1.398254 4.347152 
1 1 1    6   19   22 o  148.389   3.0681  201.477   5.3778  247.280   18.148  197.068   5.6307  156.479   5.7988  140.298   2.0067 16.18126 6.136232 
1 1 1    6   19   23 o  110.054   2.1874  118.174   3.5589  126.561   8.9498  116.599   3.8787  112.188   3.9888  107.920   1.7970 4.268166 4.374873 
1 1 1    6   19   24 o   64.656   2.7389   43.338   2.5197   40.175   6.3998   43.919   2.7411   63.091   5.0718   66.220   2.0697 -3.128513 5.477884 
1 1 1    6   19   25 o   77.526   3.1917   57.863   2.7070   64.074   9.6942   57.337   2.8192   79.390   6.1055   75.663   1.8630 3.726967 6.383366 
1 1 1    6   19   26 o  119.355   2.2247  142.853   4.3886  143.702   9.3931  142.616   4.9637  119.416   3.9329  119.293   2.0805 0.1231155 4.449312 
1 1 1    6   19   27 o   48.656   2.4576   0.0000   0.0000  ?   ?    23.766   2.3915  ?   ?    48.656   2.4576      ?      ? 
1 1 1    6   19   28 o   34.779   5.3592   9.9818   2.1897   16.990   7.8910   9.3971   2.2793   39.060   10.046   30.498   3.7368 8.562044 10.71842 
1 1 1    6   19   29 o   60.561   2.9248   40.771   2.3295   32.744   6.2220   42.080   2.5122   56.374   5.5184   64.748   1.9400 -8.373337 5.849518 
1 1 1    6   19   30 o   36.729   4.1978   16.227   1.9603   11.777   5.1534   16.980   2.1196   32.423   7.9884   41.034   2.5828 -8.610271 8.395565 
1 1 1    6   19   31 f   36.106   4.3470   17.383   2.1249   9.4513   5.0045   19.128   2.3470   28.732   8.2645   43.479   2.6990 -14.74694 8.694023 
1 1 1    6   19   32 o   47.887   2.9879   21.686   2.2902   27.349   5.3644   20.423   2.5326   50.930   5.2665   44.843   2.8239 6.086876 5.975775 
1 1 1    6   19   33 o   55.360   2.9541   33.719   2.6493   28.734   5.5192   35.211   3.0200   51.849   5.3223   58.870   2.5650 -7.021095 5.908138 
1 1 1    6   19   34 o   38.809   5.1051   24.147   3.0559   7.6160   6.8550   28.246   3.4138   25.265   9.6756   52.353   3.2604 -27.08854 10.21019 
1 1 1    6   19   35 f   28.860   5.9509   7.8665   2.9546   16.850   7.1812   6.0359   3.2416   35.097   9.8379   22.623   6.6982 12.47394 11.90173 
1 1 1    6   19   36 f   31.575   5.4809   13.776   2.9364   10.027   7.3730   14.483   3.2013   26.418   10.058   36.733   4.3575 -10.31575 10.96178 
1 1 1    6   20    0 o  158.507   3.3498  245.432   8.3753  263.138   19.331  241.340   9.2928  161.775   5.9925  155.238   2.9956 0.000000 0.000000 
1 1 1    6   20    1 o  165.032   3.4413  275.671   9.7609  267.295   19.587  278.438   11.259  163.271   5.9982  166.793   3.3750 -3.522263 6.882532 
1 1 1    6   20    2 f   99.774   3.1192   99.649   4.0563   99.756   11.670   99.634   4.3260   99.748   5.8498   99.799   2.1674 -0.5099487E-01 6.238412 
1 1 1    6   20    3 o  418.456   7.2237  1764.09   48.157  1766.83  108.133  1763.41   53.785  417.646   12.946  419.265   6.4142 -1.619202 14.44743 
1 1 1    6   20    4 o  456.441   8.0734   0.0000   0.0000  ?   ?   2094.00   73.701  ?   ?   456.441   8.0734      ?      ? 
1 1 1    6   20    5 o  240.172   4.0832  616.220   17.495  490.467   31.302  673.354   21.099  221.025   7.0810  259.320   4.0681 -38.29538 8.166414 
1 1 1    6   20    6 o  185.429   3.5800  331.353   9.7510  364.365   24.881  325.363   10.599  190.546   6.5290  180.313   2.9390 10.23224 7.159998 
1 1 1    6   20    7 o  248.325   4.4020  631.596   17.772  597.002   38.304  641.086   20.062  243.638   7.8608  253.012   3.9647 -9.374359 8.804012 
1 1 1    6   20    8 o  135.240   2.8674   0.0000   0.0000  ?   ?   183.058   7.7557  ?   ?   135.240   2.8674      ?      ? 
1 1 1    6   20    9 o  287.433   4.4604   0.0000   0.0000  ?   ?   828.051   25.641  ?   ?   287.433   4.4604      ?      ? 
1 1 1    6   20   10 f  305.584   4.1570  920.463   23.264  980.730   43.169  895.796   27.617  312.258   6.9124  298.910   4.6197 13.34778 8.314018 
1 1 1    6   20   11 o  228.189   3.1479  528.070   13.590  503.402   23.082  541.158   16.813  223.958   5.1532  232.419   3.6169 -8.461197 6.295785 
1 1 1    6   20   12 o  201.279   2.7697  407.238   9.8906  403.429   19.011  408.652   11.581  200.528   4.7403  202.031   2.8662 -1.502960 5.539468 
1 1 1    6   20   13 o   29.477   4.6394   7.0532   1.8391   11.787   5.6694   6.4965   1.9443   33.495   8.4566   25.459   3.8184 8.035522 9.278741 
1 1 1    6   20   14 o  160.085   3.0501  253.670   6.3647  261.668   18.436  252.588   6.7817  161.303   5.7146  158.867   2.1344 2.436203 6.100185 
1 1 1    6   20   15 o   60.403   2.6120   35.599   2.4014   38.100   5.8223   35.086   2.6361   61.599   4.7260   59.207   2.2262 2.392685 5.224043 
1 1 1    6   20   16 o  187.736   2.5641  354.901   8.1310  350.501   16.809  356.246   9.2903  186.842   4.4982  188.631   2.4626 -1.789536 5.128129 
1 1 1    6   20   17 o  131.611   2.1483  173.439   4.7479  173.770   9.9351  173.341   5.4050  131.622   3.7741  131.600   2.0536 0.2204895E-01 4.296629 
1 1 1    6   20   18 o  122.401   2.1528  142.416   4.2071  163.249   9.7406  137.638   4.6646  127.540   3.8186  117.262   1.9889 10.27823 4.305574 
1 1 1    6   20   19 o   82.408   2.2845   67.710   3.0167   68.744   6.7531   67.452   3.3719   82.733   4.0813   82.084   2.0539 0.6485367 4.568972 
1 1 1    6   20   20 o  131.737   2.1122   0.0000   0.0000  ?   ?   173.765   5.5652  ?   ?   131.737   2.1122      ?      ? 
1 1 1    6   20   21 f   55.428   2.9729   29.489   2.1095   32.736   6.3475   29.086   2.2366   56.958   5.5721   53.897   2.0749 3.061024 5.945830 
1 1 1    6   20   22 o   81.590   3.3194   70.493   3.4844   62.648   9.8477   71.616   3.7254   78.624   6.2625   84.556   2.2030 -5.931877 6.638709 
1 1 1    6   20   23 o   70.614   2.5747   48.424   2.4462   52.401   6.9056   47.853   2.6158   72.095   4.7892   69.132   1.8919 2.963539 5.149373 
1 1 1    6   20   24 o   71.061   2.4666   49.799   2.4942   52.146   6.5330   49.398   2.6986   71.893   4.5436   70.228   1.9213 1.665039 4.933112 
1 1 1    6   20   25 o   72.785   2.5654   55.086   2.5980   50.843   6.7688   55.819   2.8134   70.920   4.7722   74.649   1.8844 -3.729309 5.130758 
1 1 1    6   20   26 o   83.655   2.4006   65.283   3.2339   79.417   7.4930   62.048   3.5849   88.658   4.2258   78.652   2.2790 10.00555 4.801152 
1 1 1    6   20   27 o  106.481   2.9742  113.498   3.6995  116.510   12.079  113.186   3.8863  106.702   5.6604  106.260   1.8287 0.4419708 5.948435 
1 1 1    6   20   28 o   25.795   5.9424   4.5663   2.1567   11.223   7.8014   4.0155   2.2442   32.090   10.530   19.499   5.5107 12.59147 11.88483 
1 1 1    6   20   29 o   47.406   3.2529   22.529   2.1067   23.687   5.7670   22.351   2.2631   47.689   6.0465   47.123   2.4013 0.5660400 6.505873 
1 1 1    6   20   30 o   28.876   4.5957   8.6724   1.9024   9.4535   5.2151   8.5525   2.0432   28.785   8.4878   28.967   3.5268 -0.1820736 9.191330 
1 1 1    6   20   31 o   30.557   4.4590   9.9098   1.9382   10.624   5.1197   9.7903   2.0941   30.158   8.2517   30.956   3.3823 -0.7983780 8.917981 
1 1 1    6   20   32 o   21.719   5.3850   5.3532   2.7281  -0.1480   7.1108   6.3028   2.9542   19.786   8.8217   23.651   6.1782 -3.864769 10.77001 
1 1 1    6   20   33 o   33.340   5.2967   15.935   2.5817   7.8846   7.4178   17.044   2.7538   26.000   10.038   40.680   3.3847 -14.68048 10.59349 
1 1 1    6   20   34 o   19.847   5.2322   4.3482   2.7833  -1.3454   6.6376   5.5628   3.0658   17.869   8.1813   21.825   6.5247 -3.955935 10.46449 
1 1 1    6   20   35 o   24.676   5.4067   8.3762   2.9537   3.4863   6.9957   9.4369   3.2584   20.863   9.0514   28.489   5.9161 -7.625988 10.81334 
1 1 1    6   20   36 o   17.588   5.1472   2.9392   2.7335  -2.2925   7.1556   3.8330   2.9578   17.016   8.0169   18.161   6.4579 -1.145092 10.29446 
1 1 1    6   21    0 o  101.712   3.1437  100.464   4.4131  109.284   12.015   99.089   4.7447  103.979   5.8160   99.445   2.3887 0.000000 0.000000 
1 1 1    6   21    1 o  274.904   3.9569  757.046   21.231  761.221   34.000  754.378   27.182  275.444   6.1718  274.365   4.9535 1.078735 7.913831 
1 1 1    6   21    2 o  301.337   4.2785  917.017   25.611  837.388   37.343  987.734   35.191  288.835   6.4645  313.839   5.6066 -25.00455 8.557076 
1 1 1    6   21    3 o   83.714   3.2147   73.448   3.4655   66.056   9.8349   74.496   3.7031   81.135   6.0609   86.292   2.1456 -5.157761 6.429447 
1 1 1    6   21    4 o  243.179   3.8216   0.0000   0.0000  ?   ?   592.233   18.587  ?   ?   243.179   3.8216      ?      ? 
1 1 1    6   21    5 o  177.804   3.4731  311.332   9.2560  325.550   22.752  308.513   10.132  180.042   6.3185  175.566   2.8856 4.475601 6.946283 
1 1 1    6   21    6 o   65.263   3.7141   39.713   2.7812   46.534   9.5983   39.088   2.9058   68.024   7.0551   62.501   2.3246 5.522972 7.428163 
1 1 1    6   21    7 o  124.384   2.2642  161.936   5.1794  136.009   8.9468  175.005   6.3520  116.522   3.8391  132.245   2.4016 -15.72242 4.528383 
1 1 1    6   21    8 o  181.538   2.8145  333.870   10.075  304.284   15.172  357.203   13.474  174.230   4.3541  188.847   3.5674 -14.61707 5.628916 
1 1 1    6   21    9 o  194.591   2.8183  371.422   9.9024  398.236   18.855  361.210   11.636  199.251   4.7314  189.932   3.0633 9.318405 5.636504 
1 1 1    6   21   10 o  206.182   3.0907  420.938   12.191  444.426   20.742  408.544   15.068  210.444   4.9282  201.921   3.7311 8.522964 6.181303 
1 1 1    6   21   11 o  188.550   2.7303  359.558   9.6337  347.058   16.777  365.706   11.767  186.005   4.5099  191.096   3.0788 -5.090698 5.460656 
1 1 1    6   21   12 o  168.448   2.4326  286.376   7.2244  279.925   13.976  288.728   8.4393  167.064   4.1830  169.832   2.4846 -2.768021 4.865242 
1 1 1    6   21   13 o  165.657   2.5047  276.073   7.5946  272.473   13.851  277.620   9.0814  164.806   4.2022  166.508   2.7270 -1.701721 5.009475 
1 1 1    6   21   14 o   69.743   2.3228   52.310   2.2661   43.848   5.7254   53.882   2.4675   66.102   4.3307   73.385   1.6812 -7.282845 4.645634 
1 1 1    6   21   15 o   94.355   2.0307   82.394   2.7279   99.150   7.3852   79.746   2.9355   99.433   3.7137   89.276   1.6441 10.15735 4.061311 
1 1 1    6   21   16 o   46.417   3.2569   21.407   1.9330   21.958   5.7141   21.335   2.0542   46.669   6.1220   46.165   2.2248 0.5031929 6.513737 
1 1 1    6   21   17 o  157.067   2.4297  245.613   6.8982  251.678   12.970  243.220   8.1458  158.312   4.0964  155.822   2.6138 2.489822 4.859305 
1 1 1    6   21   18 o   46.399   3.2344   19.906   1.9626   24.044   5.8763   19.386   2.0821   48.802   6.0206   43.997   2.3662 4.804642 6.468893 
1 1 1    6   21   19 o   77.645   3.2680   56.713   2.5261   65.353   10.129   56.140   2.6085   80.394   6.2996   74.895   1.7414 5.499077 6.535901 
1 1 1    6   21   20 o   75.871   2.5053   60.003   2.5555   54.794   6.9211   60.826   2.7498   73.787   4.6899   77.955   1.7637 -4.168861 5.010594 
1 1 1    6   21   21 o  166.801   3.4080  266.729   8.1579  300.611   21.511  261.038   8.8165  172.240   6.2446  161.361   2.7319 10.87875 6.816052 
1 1 1    6   21   22 o   82.757   2.4475   67.755   2.9852   70.301   7.4760   67.273   3.2560   83.551   4.4740   81.963   1.9863 1.587845 4.895070 
1 1 1    6   21   23 o   53.125   3.1590   27.291   2.2263   30.059   6.4099   26.911   2.3741   54.431   5.8881   51.819   2.2907 2.612152 6.318008 
1 1 1    6   21   24 o   83.547   2.3353   70.935   2.8076   69.029   7.1236   71.285   3.0549   82.727   4.3055   84.366   1.8105 -1.639053 4.670669 
1 1 1    6   21   25 o   23.068   5.1158   5.2074   1.9797   4.2178   5.9723   5.3296   2.0983   23.618   9.0352   22.518   4.8012 1.100155 10.23164 
1 1 1    6   21   26 o   61.920   2.8446   38.487   2.7426   39.288   6.3696   38.305   3.0387   62.085   5.1297   61.754   2.4604 0.3310127 5.689216 
1 1 1    6   21   27 o   34.997   5.6446   12.463   2.2638   13.633   8.2810   12.368   2.3534   34.988   10.777   35.005   3.3616 -0.1634216E-01 11.28925 
1 1 1    6   21   28 o   34.725   4.2312   10.537   2.0153   16.187   5.7247   9.7383   2.1531   38.444   7.7173   31.007   3.4720 7.437185 8.462348 
1 1 1    6   21   29 o   44.593   3.4098   20.731   2.2182   20.264   5.4954   20.822   2.4245   43.788   6.2751   45.398   2.6703 -1.609962 6.819587 
1 1 1    6   21   30 o   16.624   4.7759   1.4918   1.8332   2.6410   4.9501   1.3091   1.9735   19.839   8.0269   13.409   5.1776 6.429725 9.551900 
1 1 1    6   21   31 o   32.712   4.4408   14.028   2.1952   8.1234   4.8836   15.523   2.4575   26.422   8.3041   39.002   3.1505 -12.57953 8.881670 
1 1 1    6   21   32 f   42.279   3.6400   18.952   2.6836   19.227   5.2709   18.856   3.1180   41.836   6.2995   42.723   3.6491 -0.8871002 7.280084 
1 1 1    6   21   33 o   42.993   5.3227   20.604   2.6854   23.353   8.3897   20.290   2.8345   41.621   10.155   44.364   3.1946 -2.742790 10.64532 
1 1 1    6   21   34 o   13.152   5.8373   0.0000   0.0000  ?   ?   -0.3930   3.0770  ?   ?    13.152   5.8373      ?      ? 
1 1 1    6   21   35 o   16.765   5.2864   1.0909   2.8928  -0.6574   7.3090   1.4157   3.1501   18.428   8.4977   15.103   6.2908 3.325079 10.57288 
1 1 1    6   22    0 o  265.535   5.7584   0.0000   0.0000  ?   ?   707.427   30.549  ?   ?   265.535   5.7584 0.000000 0.000000 
1 1 1    6   22    1 o  144.695   2.5272  209.100   7.0251  211.731   11.727  207.628   8.7737  145.373   4.0334  144.016   3.0461 1.357376 5.054416 
1 1 1    6   22    2 f  223.665   3.3146  505.306   14.678  470.209   21.912  533.872   19.769  216.520   5.0601  230.811   4.2825 -14.29005 6.629122 
1 1 1    6   22    3 o  113.645   3.0525  136.562   4.9632  119.387   12.342  139.876   5.4209  109.058   5.6583  118.232   2.2925 -9.174461 6.105053 
1 1 1    6   22    4 o   82.055   2.6485   73.893   3.3999   57.209   7.3003   78.513   3.8420   75.528   4.8328   88.582   2.1686 -13.05386 5.297094 
1 1 1    6   22    5 o  111.453   2.2785  123.914   4.2931  125.269   8.9190  123.506   4.8979  111.809   3.9885  111.098   2.2043 0.7107086 4.557096 
1 1 1    6   22    6 o   64.223   2.8990   43.417   2.7255   38.332   6.6068   44.460   2.9919   61.791   5.3461   66.655   2.2443 -4.864044 5.798064 
1 1 1    6   22    7 o  101.099   2.3167  108.565   4.0909   89.354   7.6533  116.250   4.8405   94.417   4.0529  107.780   2.2455 -13.36385 4.633416 
1 1 1    6   22    8 o  258.860   3.7329  675.466   18.990  658.190   29.549  687.622   24.786  255.926   5.7730  261.794   4.7339 -5.868774 7.465730 
1 1 1    6   22    9 o  130.398   2.2714  161.122   5.0422  188.034   10.720  153.476   5.7137  136.962   3.9134  123.834   2.3070 13.12818 4.542776 
1 1 1    6   22   10 o  206.003   3.3458  424.930   13.736  437.811   20.423  414.290   18.562  208.820   4.8900  203.185   4.5678 5.635025 6.691549 
1 1 1    6   22   11 o  125.277   2.2272  159.329   5.0117  152.402   9.3591  162.114   5.9343  123.293   3.7955  127.262   2.3315 -3.969429 4.454377 
1 1 1    6   22   12 o   75.882   2.5515   59.967   3.2898   53.435   6.5619   62.160   3.8021   72.964   4.4967   78.800   2.4125 -5.835609 5.103007 
1 1 1    6   22   13 o  139.134   2.9885  209.904   6.5827  168.818   14.062  221.434   7.4493  129.554   5.4270  148.715   2.5046 -19.16061 5.977037 
1 1 1    6   22   14 f  131.136   2.1805  176.349   4.8837  164.529   9.7909  180.264   5.6348  128.072   3.8224  134.200   2.0994 -6.128143 4.360997 
1 1 1    6   22   15 o  127.594   2.0615   0.0000   0.0000  ?   ?   162.962   5.2606  ?   ?   127.594   2.0615      ?      ? 
1 1 1    6   22   16 o  130.297   2.9276  170.669   5.0947  170.289   14.222  170.725   5.4569  130.004   5.4697  130.590   2.0893 -0.5856934 5.855145 
1 1 1    6   22   17 o  129.661   2.2192  170.915   4.8173  164.278   10.015  172.913   5.4947  127.905   3.9151  131.418   2.0905 -3.513748 4.438319 
1 1 1    6   22   18 o  100.840   2.2328  101.554   3.4568  102.624   8.1732  101.322   3.8148  101.072   4.0433  100.608   1.8959 0.4642181 4.465695 
1 1 1    6   22   19 o  113.050   1.9968   0.0000   0.0000  ?   ?   127.954   4.5147  ?   ?   113.050   1.9968      ?      ? 
1 1 1    6   22   20 o  164.850   2.5369  272.614   7.1344  273.613   14.593  272.300   8.1783  164.858   4.4261  164.841   2.4807 0.1737976E-01 5.073831 
1 1 1    6   22   21 o   63.210   2.7937   41.531   2.6615   38.118   6.2799   42.278   2.9385   61.456   5.1092   64.963   2.2616 -3.506817 5.587419 
1 1 1    6   22   22 o  155.861   2.5210  245.415   7.1168  241.366   13.196  247.075   8.4512  154.774   4.2631  156.949   2.6923 -2.175293 5.042083 
1 1 1    6   22   23 o   50.207   3.6189   26.254   2.6733   24.409   6.5094   26.629   2.9319   48.907   6.6548   51.506   2.8462 -2.599136 7.237896 
1 1 1    6   22   24 o   47.775   3.7949   25.384   2.2282   20.434   6.4403   26.057   2.3748   44.579   7.2234   50.971   2.3296 -6.391884 7.589767 
1 1 1    6   22   25 o   44.368   3.7790   19.323   2.3144   21.192   6.3302   19.035   2.4865   45.237   6.9968   43.500   2.8581 1.737156 7.557987 
1 1 1    6   22   26 o   61.417   2.7586   34.277   2.2525   43.677   6.6844   33.073   2.3924   65.423   5.1086   57.412   2.0836 8.011032 5.517155 
1 1 1    6   22   27 o   31.170   5.0656   9.2876   2.1721   11.990   6.4266   8.9391   2.3079   32.672   9.3549   29.667   3.8896 3.005371 10.13127 
1 1 1    6   22   28 o   53.062   3.1928   30.156   2.1820   27.270   6.1447   30.572   2.3342   50.998   6.0245   55.127   2.1171 -4.129311 6.385643 
1 1 1    6   22   29 o   68.580   2.6204   49.182   2.8384   46.254   6.3185   49.922   3.1770   66.797   4.7296   70.363   2.2576 -3.565529 5.240826 
1 1 1    6   22   30 o   50.052   3.0536   24.516   2.0960   28.057   5.8113   23.987   2.2473   51.381   5.6551   48.723   2.3062 2.658886 6.107265 
1 1 1    6   22   31 o   43.399   3.4442   18.732   2.3318   21.915   5.5284   18.043   2.5718   44.795   6.1707   42.003   3.0615 2.792362 6.888410 
1 1 1    6   22   32 o   18.454   5.1315   2.7919   2.3273   3.5803   5.3325   2.6064   2.5866   20.478   8.3125   16.430   6.0194 4.048008 10.26309 
1 1 1    6   22   33 o   40.525   5.4184   17.754   2.6601   22.503   8.3130   17.212   2.8077   40.339   10.273   40.710   3.4484 -0.3710098 10.83678 
1 1 1    6   22   34 o   21.046   6.7253   0.0000   0.0000  ?   ?    5.3072   3.1916  ?   ?    21.046   6.7253      ?      ? 
1 1 1    6   23    0 o  145.690   3.3306   0.0000   0.0000  ?   ?   212.755   9.6934  ?   ?   145.690   3.3306 0.000000 0.000000 
1 1 1    6   23    1 o  124.617   2.4328  156.194   5.8267  153.227   9.6395  157.902   7.3142  123.651   3.8979  125.583   2.9121 -1.932068 4.865546 
1 1 1    6   23    2 o  119.398   3.0161  147.266   5.1918  136.717   12.994  149.270   5.6635  116.667   5.5688  122.129   2.3187 -5.462013 6.032189 
1 1 1    6   23    3 o   93.798   2.8115   88.410   5.2565   80.387   7.4567   96.335   7.4110   89.547   4.1636   98.049   3.7792 -8.502426 5.622979 
1 1 1    6   23    4 o   98.706   2.2979  101.115   3.8769   90.744   7.6832  104.657   4.4905   95.146   4.0376  102.266   2.1955 -7.119843 4.595888 
1 1 1    6   23    5 o  150.072   2.4067  224.193   6.4926  228.840   12.311  222.402   7.6417  151.087   4.0741  149.058   2.5633 2.028534 4.813403 
1 1 1    6   23    6 o  159.482   2.6065  249.369   7.8164  270.916   13.874  239.349   9.4608  164.367   4.2204  154.596   3.0598 9.770737 5.212902 
1 1 1    6   23    7 o   64.934   2.9743   46.804   2.8454   35.751   6.5699   49.356   3.1568   59.643   5.5076   70.225   2.2476 -10.58119 5.948610 
1 1 1    6   23    8 o  124.112   2.2907  160.108   5.1520  140.267   9.2507  169.029   6.2031  118.277   3.9106  129.947   2.3868 -11.66946 4.581434 
1 1 1    6   23    9 o  125.491   2.6467   0.0000   0.0000  ?   ?   157.679   6.6428  ?   ?   125.491   2.6467      ?      ? 
1 1 1    6   23   10 o   76.152   2.5160   56.979   3.3118   60.416   6.7362   55.883   3.8032   77.594   4.3407   74.711   2.5453 2.882927 5.031939 
1 1 1    6   23   11 o  192.719   2.8023  370.603   9.9096  377.432   18.134  367.695   11.833  193.862   4.6770  191.575   3.0882 2.286987 5.604585 
1 1 1    6   23   12 o  119.620   3.1009  148.704   5.8432  135.502   13.007  152.042   6.5403  116.025   5.6051  123.215   2.6540 -7.189491 6.201700 
1 1 1    6   23   13 o   82.507   2.9652   61.848   2.6827   76.480   9.8541   60.676   2.7880   87.146   5.6538   77.867   1.7902 9.278931 5.930431 
1 1 1    6   23   14 o   73.323   2.6059   55.017   2.9515   52.255   6.8147   55.655   3.2746   72.088   4.7266   74.557   2.1960 -2.468971 5.211852 
1 1 1    6   23   15 o  127.817   2.2174  166.308   4.7496  159.152   9.8504  168.476   5.4214  125.908   3.9117  129.725   2.0896 -3.817299 4.434864 
1 1 1    6   23   16 o  142.538   2.2179   0.0000   0.0000  ?   ?   203.452   6.3227  ?   ?   142.538   2.2179      ?      ? 
1 1 1    6   23   17 o   58.860   2.8487   32.204   2.2626   38.451   6.5148   31.347   2.4128   61.768   5.2736   55.952   2.1561 5.815655 5.697377 
1 1 1    6   23   18 o  101.943   2.2666  103.417   3.3429  105.461   8.5309  103.046   3.6334  102.424   4.1645  101.462   1.7905 0.9618301 4.533104 
1 1 1    6   23   19 o  105.614   1.8263   0.0000   0.0000  ?   ?   111.674   3.8576  ?   ?   105.614   1.8263      ?      ? 
1 1 1    6   23   20 o  121.662   3.1683  152.619   5.4305  144.071   14.017  154.128   5.8906  119.299   5.8747  124.024   2.3748 -4.724731 6.336547 
1 1 1    6   23   21 o   94.842   2.3557   84.486   3.1034   98.808   8.5927   82.338   3.3281   99.009   4.3394   90.676   1.8351 8.333252 4.711473 
1 1 1    6   23   22 o  170.702   2.6520  296.096   8.3429  285.961   14.939  300.690   10.057  168.338   4.4373  173.066   2.9056 -4.728027 5.303956 
1 1 1    6   23   23 o  135.885   2.6996  183.499   7.1596  197.721   11.638  174.837   9.0817  139.964   4.1573  131.806   3.4451 8.158066 5.399281 
1 1 1    6   23   24 o   77.165   2.4801   55.041   2.6113   67.260   7.4515   53.330   2.7882   81.400   4.5771   72.931   1.9115 8.468193 4.960229 
1 1 1    6   23   25 o   32.334   4.9457   11.886   2.1160   9.5781   6.1974   12.191   2.2512   29.890   9.3469   34.777   3.2367 -4.886358 9.891450 
1 1 1    6   23   26 o   65.305   2.6052   38.103   2.3086   50.677   6.7485   36.437   2.4568   70.374   4.7947   60.236   2.0393 10.13707 5.210393 
1 1 1    6   23   27 o   36.220   4.9527   20.212   2.1036   6.5673   6.6184   21.746   2.2186   25.975   9.6134   46.466   2.3874 -20.49069 9.905414 
1 1 1    6   23   28 o   31.517   4.6552   10.409   1.9290   11.304   5.6656   10.291   2.0516   31.218   8.7343   31.816   3.2241 -0.5976563 9.310397 
1 1 1    6   23   29 o   30.374   4.7959   10.335   2.1415   9.8597   5.6222   10.416   2.3162   28.880   8.8769   31.868   3.6340 -2.988495 9.591889 
1 1 1    6   23   30 o   57.000   2.9266   33.043   2.7417   35.151   5.9526   32.475   3.0889   57.507   5.1755   56.493   2.7339 1.013500 5.853243 
1 1 1    6   23   31 o   36.496   4.2262   13.565   2.3050   16.737   5.5649   12.909   2.5324   37.656   7.6552   35.336   3.5833 2.320038 8.452371 
1 1 1    6   23   32 o   17.988   4.7639   3.2517   2.5712 -11.8684   7.6927   5.1532   2.7281   14.844   7.3111   21.132   6.1095 -6.287888 9.527807 
1 1 1    6   23   33 o   21.839   5.6328   5.3453   2.5310   4.7608   7.5968   5.4183   2.6844   22.195   9.5269   21.484   6.0126 0.7109337 11.26558 
1 1 1    6   23   34 o   38.112   4.4227   0.0000   0.0000  ?   ?    15.784   3.3711  ?   ?    38.112   4.4227      ?      ? 
1 1 1    6   24    0 o  190.397   3.7112  370.983   12.138  350.681   24.120  377.868   14.047  186.610   6.4799  194.183   3.6197 0.000000 0.000000 
1 1 1    6   24    1 o  149.716   3.2698  216.785   7.9918  239.223   17.796  211.116   8.9444  154.247   5.7687  145.185   3.0803 9.062012 6.539624 
1 1 1    6   24    2 o  110.858   2.2709   0.0000   0.0000  ?   ?   123.001   5.0350  ?   ?   110.858   2.2709      ?      ? 
1 1 1    6   24    3 o  151.421   2.5606  229.612   7.4624  230.452   12.377  229.133   9.3538  151.593   4.0822  151.249   3.0922 0.3436432 5.121132 
1 1 1    6   24    4 o  175.966   2.6373  304.576   8.3510  323.698   15.959  297.365   9.7998  179.609   4.4426  172.322   2.8435 7.287109 5.274662 
1 1 1    6   24    5 o  170.073   3.0018  289.485   10.185  299.362   15.044  281.129   13.837  172.731   4.3548  167.416   4.1327 5.314880 6.003621 
1 1 1    6   24    6 o  225.784   3.1666  513.133   13.388  507.321   23.429  515.952   16.315  224.687   5.2136  226.881   3.5955 -2.194107 6.333185 
1 1 1    6   24    7 o  129.721   2.6719  168.596   6.9106  170.195   10.202  167.241   9.3943  130.276   3.9155  129.165   3.6365 1.110626 5.343704 
1 1 1    6   24    8 f   73.129   2.8700   61.332   3.3561   40.700   6.6642   68.343   3.8847   63.632   5.2366   82.627   2.3507 -18.99476 5.739988 
1 1 1    6   24    9 o  209.008   4.0227  434.808   13.925  448.454   29.895  431.027   15.736  210.704   7.0940  207.312   3.7953 3.392242 8.045464 
1 1 1    6   24   10 o  138.776   2.4726  192.668   6.4325  194.268   11.291  191.899   7.8270  139.140   4.0573  138.411   2.8274 0.7282257 4.945293 
1 1 1    6   24   11 o  125.801   2.4225  162.461   5.7528  146.664   9.6634  171.133   7.1598  120.893   3.9967  130.710   2.7388 -9.817207 4.845055 
1 1 1    6   24   12 o   78.008   3.7361   69.888   3.8796   50.134   9.9308   73.446   4.2145   70.378   7.0553   85.637   2.4607 -15.25923 7.472143 
1 1 1    6   24   13 o  107.358   2.3087  115.807   4.1530  115.134   8.6992  116.005   4.7264  107.077   4.0621  107.640   2.1955 -0.5632782 4.617476 
1 1 1    6   24   14 o   69.984   2.7632   51.658   2.6606   45.812   6.9565   52.660   2.8795   67.440   5.1575   72.528   1.9851 -5.087730 5.526330 
1 1 1    6   24   15 o  103.147   2.2602  106.225   3.6205  107.451   8.4367  105.948   4.0084  103.417   4.0790  102.876   1.9481 0.5409241 4.520320 
1 1 1    6   24   16 o  102.285   2.3831  110.028   4.1163   95.455   8.2206  114.904   4.7555   97.453   4.2177  107.118   2.2197 -9.664726 4.766161 
1 1 1    6   24   17 o   53.173   3.5105   27.227   3.0672   30.765   6.8004   26.324   3.4365   55.132   6.1675   51.215   3.3550 3.917072 7.020959 
1 1 1    6   24   18 o   88.176   2.5548   79.960   3.3104   75.390   8.1206   80.871   3.6254   86.489   4.6946   89.863   2.0172 -3.374619 5.109595 
1 1 1    6   24   19 o  180.963   3.6015  328.909   8.9443  332.840   24.229  328.289   9.6241  180.970   6.6942  180.955   2.6593 0.1550293E-01 7.203094 
1 1 1    6   24   20 f   45.709   6.1983   31.437   2.3561   11.427   10.570   32.484   2.4169   34.480   12.214   56.939   2.1224 -22.45866 12.39655 
1 1 1    6   24   21 f   63.006   3.0140   37.599   2.4354   43.318   7.3703   36.899   2.5803   65.331   5.6407   60.680   2.1262 4.651459 6.028092 
1 1 1    6   24   22 o   76.982   2.7031   62.753   2.8479   55.621   7.4823   63.961   3.0797   74.069   5.0509   79.895   1.9274 -5.826317 5.406166 
1 1 1    6   24   23 o   85.859   2.4003   73.392   3.1330   75.792   7.5308   72.890   3.4453   86.468   4.3547   85.250   2.0207 1.218086 4.800679 
1 1 1    6   24   24 o   62.812   2.9405   40.301   2.6168   39.494   6.7614   40.443   2.8379   62.149   5.4396   63.474   2.2355 -1.325195 5.881060 
1 1 1    6   24   25 o   39.841   4.6592   18.806   2.1256   14.380   6.4085   19.353   2.2531   35.835   8.9571   43.848   2.5693 -8.013004 9.318300 
1 1 1    6   24   26 o   60.448   2.7407   35.227   2.1621   39.920   6.3687   34.616   2.2986   62.197   5.1198   58.699   1.9580 3.498596 5.481380 
1 1 1    6   24   27 o   56.085   2.9444   34.317   2.4391   29.281   5.7473   35.423   2.6938   52.895   5.4328   59.276   2.2722 -6.381741 5.888795 
1 1 1    6   24   28 o   22.500   4.9892   5.1643   1.8902   5.2114   5.6169   5.1582   2.0072   23.142   8.7886   21.858   4.7253 1.283819 9.978428 
1 1 1    6   24   29 o   57.686   2.8701   35.015   2.2796   33.746   6.0228   35.228   2.4628   56.307   5.3482   59.065   2.0848 -2.757473 5.740134 
1 1 1    6   24   30 o   35.064   4.5013   14.009   2.4901   13.221   5.3766   14.224   2.8095   33.083   8.1649   37.044   3.7922 -3.961208 9.002586 
1 1 1    6   24   31 o   19.314   4.8090   4.2563   2.2218   0.4142   5.3842   5.0448   2.4391   17.576   7.7711   21.051   5.6670 -3.475447 9.617921 
1 1 1    6   24   32 o   22.180   5.5200   5.9035   2.6302   1.8896   7.9421   6.3980   2.7875   20.868   9.3130   23.493   5.9289 -2.624891 11.04006 
1 1 1    6   24   33 o   42.237   5.7896   21.538   3.8523   24.933   8.6199   20.691   4.3062   41.068   10.463   43.406   4.9604 -2.338409 11.57915 
1 1 1    6   25    0 o  145.963   2.9271   0.0000   0.0000  ?   ?   213.477   8.5373  ?   ?   145.963   2.9271 0.000000 0.000000 
1 1 1    6   25    1 o  165.644   4.2109   0.0000   0.0000  ?   ?   275.273   13.950  ?   ?   165.644   4.2109      ?      ? 
1 1 1    6   25    2 o  228.167   3.7170  523.194   16.961  517.161   23.836  529.383   24.140  226.835   5.2541  229.499   5.2592 -2.663620 7.434023 
1 1 1    6   25    3 o  197.092   3.0155  390.692   11.586  385.575   18.525  393.979   14.849  195.954   4.7270  198.230   3.7454 -2.276901 6.030994 
1 1 1    6   25    4 o   82.199   2.5554   70.626   3.3452   62.974   7.3003   72.660   3.7636   79.197   4.6090   85.201   2.2086 -6.004745 5.110837 
1 1 1    6   25    5 o  183.110   3.5562  331.230   9.8103  345.757   23.935  328.297   10.755  185.188   6.4624  181.033   2.9705 4.154861 7.112398 
1 1 1    6   25    6 o  152.547   3.2129  224.856   7.0881  246.704   18.417  221.057   7.6797  156.516   5.8833  148.579   2.5844 7.937546 6.425862 
1 1 1    6   25    7 o  165.900   2.9844  276.100   9.8972  264.154   13.834  288.625   14.165  162.219   4.2641  169.580   4.1765 -7.360565 5.968743 
1 1 1    6   25    8 o  185.626   3.1445  340.197   11.574  298.352   15.239  397.248   17.793  172.367   4.4204  198.884   4.4733 -26.51666 6.288904 
1 1 1    6   25    9 o  151.840   2.5771  230.120   7.4184  234.826   12.769  227.723   9.1144  152.934   4.1746  150.747   3.0231 2.187607 5.154281 
1 1 1    6   25   10 o   76.661   2.7607   63.996   3.2701   51.188   7.1998   67.325   3.6705   71.320   5.0475   82.001   2.2381 -10.68022 5.521444 
1 1 1    6   25   11 o  112.040   2.4370  131.849   5.0744  108.447   8.5338  144.649   6.3113  103.915   4.1061  120.165   2.6261 -16.24953 4.874080 
1 1 1    6   25   12 o   89.910   2.6272   84.364   4.0207   74.958   7.9906   87.553   4.6526   86.329   4.6280   93.492   2.4883 -7.162880 5.254499 
1 1 1    6   25   13 o  100.169   2.3786   99.303   3.9113  103.042   8.5185   98.304   4.4028  101.258   4.2063   99.079   2.2219 2.178566 4.757102 
1 1 1    6   25   14 o   56.868   3.4105   31.886   3.0593   33.648   7.0529   31.478   3.3954   57.704   6.1113   56.033   3.0298 1.670773 6.821089 
1 1 1    6   25   15 o   21.972   5.6740   3.3040   2.2874   5.6637   6.7440   2.9972   2.4315   26.254   9.7067   17.689   5.8787 8.564857 11.34807 
1 1 1    6   25   16 o   91.746   2.5234   83.719   3.7739   85.968   8.2755   83.129   4.2406   92.402   4.4780   91.090   2.3277 1.311798 5.046821 
1 1 1    6   25   17 o   59.310   3.3477   36.440   2.4015   34.220   7.3862   36.702   2.5395   58.084   6.3583   60.535   2.0975 -2.451759 6.695306 
1 1 1    6   25   18 o   98.094   2.4434   95.829   3.3604   97.846   8.9073   95.494   3.6285   98.532   4.5200   97.656   1.8578 0.8757324 4.886892 
1 1 1    6   25   19 o   79.244   1.9413   0.0000   0.0000  ?   ?    62.902   3.0767  ?   ?    79.244   1.9413      ?      ? 
1 1 1    6   25   20 o   85.174   2.7211   77.901   3.3606   66.114   8.1417   80.321   3.6896   80.818   5.0371   89.531   2.0605 -8.712723 5.442232 
1 1 1    6   25   21 o   63.706   3.2341   44.739   2.7543   36.185   7.2460   46.184   2.9778   59.543   6.0847   67.868   2.1938 -8.324818 6.468109 
1 1 1    6   25   22 o   80.443   2.7422   65.215   3.7733   65.819   7.6890   65.024   4.3306   80.462   4.7781   80.425   2.6923 0.3697205E-01 5.484375 
1 1 1    6   25   23 o   84.529   2.3251   65.604   2.8105   81.665   7.6133   63.070   3.0241   89.751   4.2414   79.306   1.9066 10.44492 4.650188 
1 1 1    6   25   24 o   38.168   4.4737   15.851   2.1908   14.770   6.0482   16.014   2.3504   36.492   8.4472   39.844   2.9495 -3.352322 8.947372 
1 1 1    6   25   25 o   55.466   3.0822   31.088   2.2332   31.975   6.4073   30.966   2.3826   55.440   5.7786   55.493   2.1468 -0.5282974E-01 6.164454 
1 1 1    6   25   26 f   37.755   5.6661   13.976   2.2865   18.544   8.7670   13.642   2.3684   38.873   10.862   36.637   3.2323 2.236237 11.33227 
1 1 1    6   25   27 f   51.518   3.3511   30.263   2.3859   23.920   5.9315   31.488   2.6060   47.205   6.2827   55.832   2.3338 -8.626457 6.702168 
1 1 1    6   25   28 o   37.031   4.2172   13.208   2.1761   17.715   5.8430   12.483   2.3447   39.154   7.7369   34.907   3.3585 4.247314 8.434378 
1 1 1    6   25   29 o   22.609   4.9001   6.0942   2.1968   3.4899   5.4214   6.6059   2.4029   20.683   8.3872   24.534   5.0695 -3.851471 9.800277 
1 1 1    6   25   30 o   24.366   5.3005   6.1212   2.3319   9.0980   5.5612   5.4861   2.5686   26.787   8.8905   21.945   5.7740 4.841532 10.60095 
1 1 1    6   25   31 o   34.866   5.6121   13.339   2.6364   17.272   7.8974   12.846   2.7968   34.793   10.486   34.939   4.0024 -0.1466751 11.22415 
1 1 1    6   25   32 o   40.300   5.6733   24.294   2.9491   15.136   8.3961   25.583   3.1498   30.972   10.894   49.628   3.1734 -18.65659 11.34662 
1 1 1    6   26    0 o   78.769   3.1332   65.231   3.4922   59.278   8.7542   66.358   3.8084   76.203   5.8109   81.336   2.3455 0.000000 0.000000 
1 1 1    6   26    1 o  130.801   3.3517  165.803   7.7368  184.932   15.417  159.365   8.9446  135.529   5.6879  126.073   3.5474 9.455902 6.703425 
1 1 1    6   26    2 o   76.991   3.4166   56.912   3.5162   63.224   10.065   56.035   3.7526   79.176   6.3562   74.807   2.5082 4.368866 6.833188 
1 1 1    6   26    3 o   63.337   3.0791   37.744   3.5097   46.147   6.9037   34.815   4.0757   67.744   5.0955   58.930   3.4581 8.814442 6.158113 
1 1 1    6   26    4 o   71.778   2.7801   52.282   3.0252   50.790   7.1955   52.603   3.3342   71.070   5.0623   72.486   2.2999 -1.416786 5.560250 
1 1 1    6   26    5 o   71.282   2.7663   49.694   3.1070   53.107   7.1999   48.912   3.4442   72.675   4.9535   69.890   2.4640 2.784851 5.532507 
1 1 1    6   26    6 o  128.017   2.7648  164.618   7.0617  150.433   9.9276  179.147   10.047  122.412   4.0550  133.622   3.7594 -11.20963 5.529595 
1 1 1    6   26    7 o  194.672   3.3154  381.088   12.906  371.581   18.234  390.633   18.269  192.227   4.7427  197.118   4.6341 -4.891388 6.630868 
1 1 1    6   26    8 o  148.859   2.4871  214.898   6.4455  237.382   13.091  207.703   7.4053  153.720   4.2581  143.999   2.5713 9.721069 4.974242 
1 1 1    6   26    9 o  139.289   2.5347  188.274   6.4456  210.289   12.153  179.656   7.6031  144.682   4.1998  133.895   2.8392 10.78618 5.069435 
1 1 1    6   26   10 o  100.925   2.5694  103.274   4.4722  100.160   8.9259  104.317   5.1676   99.804   4.4717  102.045   2.5320 -2.240898 5.138781 
1 1 1    6   26   11 o   97.982   3.4273  103.700   4.8929   86.455   11.728  107.335   5.3839   92.460   6.3421  103.504   2.6008 -11.04426 6.854633 
1 1 1    6   26   12 o  123.702   2.5051  148.437   5.5086  164.794   10.842  142.746   6.3955  128.049   4.2337  119.356   2.6792 8.693207 5.010226 
1 1 1    6   26   13 o  127.937   2.4046   0.0000   0.0000  ?   ?   163.961   6.1528  ?   ?   127.937   2.4046      ?      ? 
1 1 1    6   26   14 o   77.872   2.8504   62.358   3.4195   58.784   7.9025   63.181   3.7930   76.332   5.1764   79.412   2.3882 -3.079575 5.700744 
1 1 1    6   26   15 o  108.826   2.6824   0.0000   0.0000  ?   ?   118.735   5.8384  ?   ?   108.826   2.6824      ?      ? 
1 1 1    6   26   16 o  141.480   2.5940  197.586   6.7397  210.088   12.439  192.391   8.0187  144.464   4.3052  138.497   2.8949 5.966904 5.188033 
1 1 1    6   26   17 o   75.635   2.8914   58.941   2.9652   55.787   8.0166   59.441   3.1916   74.242   5.3989   77.029   2.0717 -2.787086 5.782768 
1 1 1    6   26   18 o  110.977   2.5164  124.492   4.1942  122.924   10.129  124.817   4.6077  110.342   4.5900  111.613   2.0641 -1.271156 5.032787 
1 1 1    6   26   19 o   60.257   2.2222   0.0000   0.0000  ?   ?    36.400   2.6781  ?   ?    60.257   2.2222      ?      ? 
1 1 1    6   26   20 o   65.161   3.0967   42.529   2.5212   43.480   7.6286   42.412   2.6714   65.279   5.8430   65.043   2.0535 0.2365341 6.193375 
1 1 1    6   26   21 o   55.480   3.4815   34.132   2.4421   27.744   6.8471   35.063   2.6140   51.852   6.6025   59.109   2.2112 -7.256466 6.962926 
1 1 1    6   26   22 o   31.830   4.9735   13.610   2.2958   5.6830   6.3575   14.799   2.4620   25.347   9.4138   38.313   3.2130 -12.96524 9.947021 
1 1 1    6   26   23 o   39.759   4.5919   18.196   2.3896   14.753   6.2355   18.789   2.5871   36.368   8.6808   43.149   2.9978 -6.780807 9.183814 
1 1 1    6   26   24 o   40.366   4.2067   16.097   2.2960   18.896   6.2264   15.656   2.4700   41.401   7.8054   39.331   3.1401 2.070122 8.413304 
1 1 1    6   26   25 o   34.281   4.8801   14.892   2.1084   9.9463   6.1502   15.551   2.2444   29.379   9.3305   39.184   2.8640 -9.804810 9.760163 
1 1 1    6   26   26 o   24.191   4.8768   6.9357   1.9900   2.9922   6.2799   7.3759   2.0981   21.600   8.9324   26.781   3.9171 -5.181372 9.753528 
1 1 1    6   26   27 o   23.959   4.6602   7.0207   1.9836   3.2734   5.5143   7.5776   2.1259   20.831   8.4541   27.087   3.9241 -6.256104 9.320433 
1 1 1    6   26   28 o   29.735   4.7794   11.553   2.0736   7.2160   5.7601   12.199   2.2226   24.983   8.9992   34.487   3.2224 -9.503778 9.558728 
1 1 1    6   26   29 o   31.171   4.7632   13.263   2.2793   7.6589   5.6464   14.354   2.4913   25.057   8.9214   37.285   3.3409 -12.22837 9.526404 
1 1 1    6   26   30 f   27.374   5.4515   7.8228   2.8297   13.372   5.6226   5.9403   3.2746   32.308   8.5621   22.441   6.7502 9.867750 10.90301 
1 1 1    6   26   31 o   20.029   6.0919   2.9038   3.6812   5.1688   8.2107   2.3340   4.1184   22.640   9.8140   17.418   7.2201 5.222431 12.18377 
1 1 1    6   27    0 o   62.090   4.1699   33.673   2.8397   47.518   10.417   32.562   2.9515   67.320   7.9219   56.860   2.6071 0.000000 0.000000 
1 1 1    6   27    1 o   81.752   2.4479   64.665   3.2301   71.099   7.2990   63.099   3.6020   84.121   4.3383   79.383   2.2687 4.738075 4.895761 
1 1 1    6   27    2 o  106.423   2.3819  111.089   4.5494  119.240   8.7516  108.070   5.3255  108.976   4.0154  103.871   2.5635 5.105255 4.763893 
1 1 1    6   27    3 o   75.003   2.9679   60.410   3.8415   48.583   7.2637   65.002   4.5263   69.462   5.2286   80.544   2.8099 -11.08168 5.935749 
1 1 1    6   27    4 o  101.728   2.6175  100.435   5.0021  113.706   8.9692   94.444   6.0264  106.393   4.2151   97.063   3.1043 9.329323 5.234916 
1 1 1    6   27    5 o  111.590   2.4365  125.425   4.6546  123.897   9.4367  125.916   5.3508  111.050   4.2489  112.130   2.3860 -1.079773 4.872948 
1 1 1    6   27    6 o  169.221   2.6588  285.330   8.1981  292.565   15.209  282.367   9.7331  170.592   4.4578  167.849   2.8994 2.743073 5.317697 
1 1 1    6   27    7 o  116.772   2.6330  135.500   5.8487  141.331   10.046  132.510   7.1935  118.587   4.2358  114.957   3.1288 3.630341 5.266074 
1 1 1    6   27    8 o   62.559   3.6808   45.966   3.3136   30.268   7.5203   49.748   3.6913   54.654   6.8799   70.464   2.6193 -15.81030 7.361648 
1 1 1    6   27    9 o  110.761   2.6736  120.896   5.5906  130.005   9.8210  116.530   6.7999  113.723   4.3180  107.799   3.1540 5.924171 5.347181 
1 1 1    6   27   10 o  100.099   3.4948   96.591   4.8218  106.982   13.294   95.018   5.1741  102.819   6.4649   97.379   2.6567 5.440536 6.989522 
1 1 1    6   27   11 o  108.771   2.7387  116.844   5.5732  124.501   9.9460  113.339   6.7288  111.243   4.4704  106.299   3.1651 4.943642 5.477409 
1 1 1    6   27   12 f   71.554   3.4877   53.785   4.6547   45.071   7.8137   58.579   5.7953   66.754   5.8526   76.354   3.7950 -9.599472 6.975321 
1 1 1    6   27   13 o   74.155   3.2172   57.872   4.0149   50.763   8.0746   60.208   4.6275   70.840   5.6992   77.471   2.9866 -6.630737 6.434356 
1 1 1    6   27   14 o   38.895   5.3197   16.053   2.8476   15.204   7.5830   16.192   3.0725   37.656   9.9269   40.135   3.8277 -2.479256 10.63932 
1 1 1    6   27   15 o   41.095   5.3610   20.307   2.8949   13.930   7.6542   21.371   3.1272   36.066   10.172   46.124   3.3900 -10.05783 10.72204 
1 1 1    6   27   16 o   86.198   2.9609   84.760   3.9404   59.403   8.3347   92.059   4.4717   76.566   5.4428   95.830   2.3331 -19.26460 5.921785 
1 1 1    6   27   17 o   62.696   3.4272   40.541   2.6247   38.728   8.0096   40.759   2.7781   61.620   6.4992   63.771   2.1782 -2.150928 6.854459 
1 1 1    6   27   18 o  100.233   3.8714  119.096   4.8313   81.148   13.115  125.054   5.1967   88.799   7.3848  111.666   2.3269 -22.86688 7.742750 
1 1 1    6   27   19 o  111.799   3.2951  133.648   5.0169  117.469   13.198  136.380   5.4241  107.027   6.1660  116.571   2.3265 -9.543533 6.590277 
1 1 1    6   27   20 o   47.352   4.7411   28.248   2.4356   17.985   7.2570   29.551   2.5856   40.456   9.1780   54.249   2.3831 -13.79348 9.482297 
1 1 1    6   27   21 o   26.691   5.4394   5.9853   2.2100   10.380   6.4330   5.3972   2.3532   30.857   9.4976   22.525   5.3049 8.331875 10.87873 
1 1 1    6   27   22 o   65.378   3.0511   46.962   3.0304   38.311   6.8232   49.087   3.3822   60.907   5.6013   69.849   2.4211 -8.941994 6.102149 
1 1 1    6   27   23 o   34.014   4.8744   12.566   2.1525   12.284   6.2656   12.604   2.2920   32.763   9.1913   35.265   3.2497 -2.501694 9.748817 
1 1 1    6   27   24 o   26.373   5.2985   5.5354   1.9822   11.616   6.3079   4.8691   2.0880   31.502   9.3471   21.245   4.9929 10.25654 10.59705 
1 1 1    6   27   25 o   29.693   4.9908   13.744   2.0985  -0.6881   8.4601   14.690   2.1662   21.346   9.5669   38.040   2.8472 -16.69394 9.981597 
1 1 1    6   27   26 o   47.452   3.7477   24.821   2.2246   22.498   6.4061   25.139   2.3722   45.065   7.1076   49.839   2.3798 -4.773720 7.495479 
1 1 1    6   27   27 o   33.347   4.7159   14.725   2.0932   9.3470   5.6745   15.572   2.2520   27.632   8.9806   39.063   2.8825 -11.43086 9.431845 
1 1 1    6   27   28 o   32.285   4.8356   12.172   2.1948   11.647   5.8792   12.257   2.3659   30.141   9.0404   34.430   3.4359 -4.288980 9.671286 
1 1 1    6   27   29 o   36.382   4.7943   15.068   2.8642   15.961   5.9851   14.802   3.2620   35.426   8.5356   37.337   4.3684 -1.910599 9.588503 
1 1 1    6   27   30 o   29.970   5.8364   11.880   3.5437   11.257   6.0272   12.210   4.3809   28.390   9.2555   31.550   7.1127 -3.159792 11.67277 
1 1 1    6   27   31 o   20.102   5.5344   4.5880   3.7418  -6.7719   8.1979   7.5775   4.2055   16.300   7.9242   23.905   7.7282 -7.605747 11.06873 
1 1 1    6   28    0 o  125.233   3.5256  157.026   7.6842  160.377   15.219  155.880   8.9023  125.881   6.0753  124.586   3.5793 0.000000 0.000000 
1 1 1    6   28    1 o  111.482   2.3535  119.972   4.5292  134.044   9.3415  115.647   5.1786  115.512   4.0435  107.452   2.4097 8.060745 4.707087 
1 1 1    6   28    2 o   87.205   2.5938   77.764   3.7842   73.719   7.8451   78.991   4.3200   85.607   4.5820   88.803   2.4323 -3.195793 5.187604 
1 1 1    6   28    3 o  141.199   2.7043  194.258   7.3249  220.836   12.565  180.577   9.0151  148.231   4.2384  134.166   3.3597 14.06509 5.408504 
1 1 1    6   28    4 o   60.852   3.4151   36.777   3.2432   38.072   7.5463   36.483   3.5918   61.378   6.1474   60.326   2.9770 1.051342 6.830286 
1 1 1    6   28    5 o   56.065   4.1540   36.904   3.4099   24.282   7.5648   40.122   3.8200   48.868   7.7399   63.261   3.0192 -14.39277 8.307971 
1 1 1    6   28    6 o   81.169   3.0207   67.891   4.2931   62.737   8.2654   69.795   5.0239   78.902   5.2378   83.437   3.0106 -4.534843 6.041405 
1 1 1    6   28    7 f  158.239   3.2428   0.0000   0.0000  ?   ?   251.155   10.263  ?   ?   158.239   3.2428      ?      ? 
1 1 1    6   28    8 o  163.564   4.5399  269.199   14.851  269.199   14.851  ?   ?   163.564   4.5399  ?   ?       ?      ? 
1 1 1    6   28    9 o  103.489   2.6742  100.281   4.6326  121.257   10.163   94.780   5.2048  109.737   4.6306   97.242   2.6762 12.49450 5.348328 
1 1 1    6   28   10 f  108.288   3.8328  130.798   6.8709   95.855   13.390  143.286   8.0051   97.106   6.8947  119.469   3.3503 -22.36332 7.665583 
1 1 1    6   28   11 o  133.344   2.9388   0.0000   0.0000  ?   ?   178.353   7.8374  ?   ?   133.344   2.9388      ?      ? 
1 1 1    6   28   12 o   55.008   4.1991   33.417   3.1885   26.851   8.0589   34.636   3.4718   51.255   7.8615   58.761   2.9542 -7.505661 8.398285 
1 1 1    6   28   13 f  110.162   2.9101  124.428   6.2679  109.131   9.5702  135.918   8.2943  104.033   4.5996  116.292   3.5661 -12.25978 5.820129 
1 1 1    6   28   14 o   87.874   2.8798   83.926   3.9765   67.884   8.5827   88.311   4.4871   81.894   5.2401   93.855   2.3905 -11.96114 5.759626 
1 1 1    6   28   15 o   93.340   2.9341   88.446   4.9599   86.314   9.1758   89.325   5.8954   92.380   4.9663   94.299   3.1259 -1.919106 5.868199 
1 1 1    6   28   16 o  122.748   2.5071  149.986   5.1854  154.745   10.867  148.583   5.9006  123.785   4.3894  121.711   2.4240 2.073891 5.014225 
1 1 1    6   28   17 o   47.915   4.6219   23.199   2.7469   24.731   8.0673   22.998   2.9215   48.005   8.7247   47.826   3.0543 0.1790733 9.243884 
1 1 1    6   28   18 o   33.151   6.2170   13.759   2.9076   4.1456   10.935   14.490   3.0162   28.455   11.778   37.847   3.9847 -9.392328 12.43391 
1 1 1    6   28   19 o  117.324   3.5159  145.327   7.0551  130.003   13.902  150.643   8.1878  112.422   6.1829  122.225   3.3495 -9.802391 7.031868 
1 1 1    6   28   20 o   82.645   2.7535   70.097   3.4890   67.961   8.1524   70.576   3.8604   81.488   5.0022   83.801   2.3033 -2.313042 5.507010 
1 1 1    6   28   21 o   54.031   3.2750   29.293   2.2597   30.638   6.6812   29.119   2.4012   54.245   6.1584   53.817   2.2309 0.4283562 6.550036 
1 1 1    6   28   22 o   55.625   3.1554   29.847   2.4707   34.635   6.6805   29.089   2.6593   57.540   5.8050   53.709   2.4756 3.830959 6.310877 
1 1 1    6   28   23 o   48.322   4.1112   28.662   2.3209   19.984   6.4093   29.972   2.4899   42.125   7.8990   54.518   2.2836 -12.39267 8.222446 
1 1 1    6   28   24 o   15.613   4.9435  -0.1536   2.0148   1.2742   6.1357  -0.3261   2.1331   19.935   8.5596   11.291   4.9482 8.643941 9.886950 
1 1 1    6   28   25 o   30.690   5.0834   12.079   2.5099   7.7403   6.2882   12.901   2.7374   26.037   9.4003   35.342   3.8727 -9.305069 10.16678 
1 1 1    6   28   26 o   19.990   5.3128   1.9297   2.0232   8.6979   5.9622   1.0490   2.1508   26.780   9.2028   13.200   5.3115 13.58012 10.62561 
1 1 1    6   28   27 o   22.236   5.3194   5.8270   2.6581   3.6311   5.8259   6.4043   2.9871   20.893   8.6188   23.580   6.2369 -2.687819 10.63874 
1 1 1    6   28   28 o   40.330   4.8881   21.778   2.9876   13.855   6.1516   24.224   3.4177   32.412   9.1119   48.247   3.5419 -15.83432 9.776100 
1 1 1    6   28   29 o   23.282   5.3226   7.2244   2.9009   3.1741   6.1828   8.3677   3.2849   20.028   8.5958   26.536   6.2794 -6.507917 10.64510 
1 1 1    6   28   30 o   29.906   7.2197   14.622   5.4420   10.928   8.4984   17.189   7.0852   26.086   10.533   33.725   9.8770 -7.638725 14.43938 
1 1 1    6   29    0 o   27.754   7.1091   11.422   2.7611   4.4845   11.350   11.859   2.8466   21.940   13.534   33.568   4.3572 0.000000 0.000000 
1 1 1    6   29    1 o  122.323   3.2013  143.664   5.9486  161.336   14.612  140.153   6.5127  126.393   5.7803  118.253   2.7537 8.139717 6.402699 
1 1 1    6   29    2 o  139.880   3.3280  205.054   7.9947  180.968   15.641  213.572   9.3016  133.841   5.8432  145.919   3.1872 -12.07843 6.655970 
1 1 1    6   29    3 o   89.806   2.7929   84.642   4.1245   74.683   8.5889   87.627   4.7022   86.093   4.9881   93.519   2.5140 -7.425903 5.585855 
1 1 1    6   29    4 o  190.889   3.6632   0.0000   0.0000  ?   ?   365.923   13.985  ?   ?   190.889   3.6632      ?      ? 
1 1 1    6   29    5 o   99.948   2.5955   94.951   4.4124  110.722   9.3868   90.478   4.9991  104.882   4.4749   95.013   2.6307 9.869560 5.190936 
1 1 1    6   29    6 o   66.290   3.3033   41.222   3.1162   48.758   8.3960   40.018   3.3560   69.396   6.0494   63.184   2.6557 6.212006 6.606624 
1 1 1    6   29    7 o  100.322   2.7910  102.606   4.8479   98.366   9.5865  104.063   5.6194   98.769   4.8530  101.875   2.7580 -3.105423 5.581959 
1 1 1    6   29    8 o  106.281   2.8876  117.730   5.3238  105.266   10.300  122.274   6.2190  102.139   5.0421  110.422   2.8160 -8.283501 5.775192 
1 1 1    6   29    9 o  138.291   3.6178  200.848   7.7808  180.520   17.521  205.842   8.6841  133.342   6.5700  143.239   3.0313 -9.896744 7.235621 
1 1 1    6   29   10 o   77.585   3.6494   71.481   4.3717   43.772   8.8398   80.452   5.0298   65.606   6.7370   89.563   2.8080 -23.95686 7.298765 
1 1 1    6   29   11 o  130.758   2.6233  175.409   5.9565  164.915   11.666  179.109   6.9276  127.869   4.5617  133.646   2.5918 -5.776756 5.246544 
1 1 1    6   29   12 o  106.528   2.6898  119.177   4.7351  105.371   9.7945  123.388   5.4092  102.123   4.7954  110.932   2.4381 -8.809036 5.379623 
1 1 1    6   29   13 o   82.238   3.0038   66.820   4.0651   70.651   8.8547   65.797   4.5757   83.512   5.3015   80.965   2.8257 2.546158 6.007557 
1 1 1    6   29   14 o   72.980   3.6571   61.767   4.1397   41.538   8.5713   67.921   4.7277   63.719   6.7258   82.241   2.8743 -18.52179 7.314276 
1 1 1    6   29   15 o   27.668   5.8984   8.3155   3.0325   4.9717   7.7463   8.9207   3.2955   26.249   10.232   29.088   5.8705 -2.839058 11.79686 
1 1 1    6   29   16 o   57.980   4.1434   39.044   3.1169   28.460   8.2023   40.831   3.3697   52.218   7.8540   63.741   2.6432 -11.52330 8.286817 
1 1 1    6   29   17 o   80.720   4.0684   67.242   3.6530   66.056   12.399   67.355   3.8226   79.532   7.7950   81.908   2.3335 -2.375252 8.136814 
1 1 1    6   29   18 o   51.144   4.7262   32.593   2.6458   21.415   7.7847   34.053   2.8133   44.074   9.1383   58.214   2.4163 -14.14061 9.452373 
1 1 1    6   29   19 o   39.787   6.1641   16.260   2.6547   18.506   10.097   16.094   2.7516   39.697   11.836   39.877   3.4501 -0.1797600 12.32814 
1 1 1    6   29   20 o   42.187   4.7759   20.016   2.2792   17.733   7.1134   20.277   2.4060   39.532   9.1674   44.842   2.6827 -5.310070 9.551873 
1 1 1    6   29   21 o   27.724   5.1011   9.0551   2.2580   6.0327   6.3789   9.4881   2.4144   24.996   9.4004   30.451   3.9643 -5.455030 10.20216 
1 1 1    6   29   22 o   39.786   4.3870   15.303   2.5898   19.998   6.4210   14.390   2.8302   42.077   7.9207   37.495   3.7741 4.582222 8.773935 
1 1 1    6   29   23 o   20.965   5.0918   4.6786   2.1769   2.0297   6.0419   5.0738   2.3336   20.422   8.6198   21.509   5.4226 -1.087603 10.18356 
1 1 1    6   29   24 o   21.124   5.8758   3.6085   2.4638   4.5498   8.1467   3.5137   2.5849   24.021   10.068   18.226   6.0613 5.795134 11.75165 
1 1 1    6   29   25 o   38.453   4.7729   15.706   2.9204   18.485   6.4634   14.993   3.2736   39.063   8.5096   37.843   4.3252 1.219337 9.545747 
1 1 1    6   29   26 o   35.096   4.9537   13.394   2.6896   15.860   6.3231   12.849   2.9719   35.263   8.9476   34.929   4.2543 0.3343735 9.907492 
1 1 1    6   29   27 o   33.778   5.0726   11.613   2.7301   17.222   6.4560   10.392   3.0127   36.481   8.9123   31.076   4.8474 5.405500 10.14528 
1 1 1    6   29   28 o   24.924   6.3802   8.2515   4.0731   9.0329   6.1701   7.6480   5.4226   25.666   9.3071   24.181   8.7295 1.484100 12.76033 
1 1 1    6   29   29 o   23.973   5.6930   8.0610   3.6033   2.7576   6.3694   10.557   4.3697   19.416   8.5294   28.529   7.5425 -9.113125 11.38594 
1 1 1    6   30    0 o   74.817   4.1918   47.928   3.4820   69.637   12.783   46.188   3.6189   81.874   7.9439   67.761   2.6794 0.000000 0.000000 
1 1 1    6   30    1 f   73.112   3.0644   53.520   3.5133   54.280   8.0821   53.343   3.9012   73.280   5.5146   72.944   2.6741 0.3362503 6.128722 
1 1 1    6   30    2 o  113.220   2.7121  125.947   5.7762  137.366   10.251  120.634   6.9919  116.804   4.3880  109.636   3.1887 7.168793 5.424260 
1 1 1    6   30    3 o  107.244   2.6255  118.718   4.7873  109.568   9.6268  121.724   5.5180  104.282   4.6158  110.206   2.5035 -5.924561 5.250988 
1 1 1    6   30    4 o   66.790   3.6574   48.203   3.5717   40.416   8.5293   49.859   3.9332   63.066   6.7622   70.514   2.7890 -7.448219 7.314730 
1 1 1    6   30    5 o   90.368   2.9230   80.779   4.4625   84.761   9.3556   79.606   5.0773   91.642   5.1045   89.094   2.8494 2.547874 5.845908 
1 1 1    6   30    6 o   48.318   6.9029   31.513   4.6119   14.567   12.137   34.372   4.9858   38.204   13.130   58.433   4.2663 -20.22899 13.80579 
1 1 1    6   30    7 o  103.239   3.9967  121.930   5.9337   88.054   13.838  129.562   6.5681   92.838   7.4527  113.641   2.8899 -20.80228 7.993401 
1 1 1    6   30    8 o   83.645   3.4220   76.177   4.9257   59.392   9.2507   82.818   5.8193   76.481   6.0477   90.809   3.2041 -14.32772 6.844028 
1 1 1    6   30    9 f   61.217   6.2788   51.265   3.7498   26.717   12.028   53.908   3.9465   49.130   12.266   73.303   2.6919 -24.17265 12.55769 
1 1 1    6   30   10 o  152.087   2.7182  232.989   7.2320  232.614   14.225  233.119   8.3984  151.756   4.6866  152.418   2.7551 -0.6616821 5.436447 
1 1 1    6   30   11 o  130.779   2.9120   0.0000   0.0000  ?   ?   171.729   7.6166  ?   ?   130.779   2.9120      ?      ? 
1 1 1    6   30   12 o  116.255   2.5998  137.150   5.0387  134.203   10.576  138.016   5.7309  115.213   4.5899  117.297   2.4429 -2.084038 5.199517 
1 1 1    6   30   13 o   64.004   4.0315   49.239   3.5122   31.738   8.4359   52.909   3.8630   55.417   7.6112   72.590   2.6608 -17.17308 8.062931 
1 1 1    6   30   14 o  114.079   2.9632  133.310   6.5957  124.056   10.336  139.668   8.5668  110.528   4.6757  117.630   3.6414 -7.102097 5.926370 
1 1 1    6   30   15 o   71.198   3.3908   53.342   3.4415   48.938   8.6663   54.167   3.7498   68.972   6.2825   73.424   2.5535 -4.452271 6.781635 
1 1 1    6   30   16 o   52.733   4.7810   33.258   3.0196   23.940   8.2516   34.699   3.2446   46.736   9.1542   58.730   2.7624 -11.99360 9.561936 
1 1 1    6   30   17 o   59.847   5.6555   41.166   3.1511   35.100   11.772   41.634   3.2704   55.371   11.022   64.323   2.5422 -8.952663 11.31106 
1 1 1    6   30   18 o   52.035   4.5203   32.661   2.8461   23.288   7.6378   34.173   3.0670   45.832   8.6486   58.238   2.6332 -12.40655 9.040564 
1 1 1    6   30   19 f   76.177   3.6119   59.286   2.9734   60.870   10.494   59.147   3.1004   75.653   6.9353   76.701   2.0211 -1.047951 7.223849 
1 1 1    6   30   20 o   22.982   5.1906   6.1642   2.5414   0.9195   6.4863   7.1153   2.7622   20.361   8.7729   25.604   5.5504 -5.242886 10.38127 
1 1 1    6   30   21 o   49.547   3.7761   26.068   2.9590   25.271   6.5824   26.270   3.3126   48.318   6.8115   50.776   3.2619 -2.458397 7.552270 
1 1 1    6   30   22 o   26.793   5.5789   7.9831   2.7817   8.2334   6.3060   7.9227   3.0996   26.827   9.4405   26.759   5.9476 0.6818008E-01 11.15782 
1 1 1    6   30   23 o   44.964   4.2603   22.854   2.5700   20.958   6.5134   23.203   2.7969   42.243   8.0000   47.685   2.9327 -5.441357 8.520616 
1 1 1    6   30   24 o   27.558   4.9532   10.348   2.4669   3.9778   6.4170   11.452   2.6723   21.959   9.0499   33.158   4.0296 -11.19911 9.906467 
1 1 1    6   30   25 o   18.414   5.4076   2.1292   2.4361   4.1423   6.4836   1.7983   2.6287   21.728   9.0362   15.100   5.9428 6.628550 10.81528 
1 1 1    6   30   26 o   25.371   5.5013   7.1062   2.4372   9.0035   6.4603   6.7914   2.6317   26.270   9.5237   24.472   5.5098 1.798021 11.00270 
1 1 1    6   30   27 o   32.167   5.4117   12.745   2.9454   13.191   6.6191   12.634   3.2889   30.293   9.6857   34.042   4.8306 -3.749615 10.82347 
1 1 1    6   30   28 o   26.292   5.3808   9.6302   2.9223   7.0093   6.1795   10.385   3.3165   22.856   9.0748   29.728   5.7845 -6.872082 10.76165 
1 1 1    6   31    0 o  172.018   4.6362  299.791   15.898  293.705   22.388  305.982   22.579  170.235   6.5970  173.800   6.5157 0.000000 0.000000 
1 1 1    6   31    1 o  137.434   2.5570  189.306   6.3067  191.286   11.954  188.543   7.4239  137.766   4.3385  137.101   2.7075 0.6649933 5.114006 
1 1 1    6   31    2 o  103.803   2.6772  109.568   5.0377  105.619   9.2782  111.219   5.9990  102.327   4.5336  105.280   2.8491 -2.952286 5.354484 
1 1 1    6   31    3 o   91.606   2.7138   82.402   4.1102   88.134   8.9237   80.858   4.6306   93.420   4.7761   89.792   2.5785 3.628181 5.427688 
1 1 1    6   31    4 o   82.722   3.1515   72.433   4.4287   62.484   8.7423   75.868   5.1365   78.509   5.5677   86.934   2.9542 -8.425552 6.302946 
1 1 1    6   31    5 o   81.873   3.0310   68.383   3.9611   66.256   8.7963   68.924   4.4364   80.859   5.4393   82.887   2.6762 -2.027412 6.061979 
1 1 1    6   31    6 o  120.372   3.3016   0.0000   0.0000  ?   ?   145.615   7.9485  ?   ?   120.372   3.3016      ?      ? 
1 1 1    6   31    7 o  102.036   2.8322  105.224   4.6392  104.323   10.287  105.454   5.1979  101.535   5.0657  102.538   2.5346 -1.003075 5.664394 
1 1 1    6   31    8 o  142.319   3.9046  211.261   9.9973  192.094   18.321  219.389   11.930  137.109   6.6811  147.529   4.0433 -10.42032 7.809269 
1 1 1    6   31    9 o  127.318   2.6161   0.0000   0.0000  ?   ?   162.677   6.6616  ?   ?   127.318   2.6161      ?      ? 
1 1 1    6   31   10 o   51.672   4.8901   28.846   3.2679   26.280   8.7717   29.259   3.5214   49.410   9.2192   53.933   3.2646 -4.522438 9.780168 
1 1 1    6   31   11 o   31.336   7.0031   9.3499   3.0516   8.3833   12.399   9.4122   3.1484   32.727   12.898   29.946   5.4591 2.781750 14.00618 
1 1 1    6   31   12 o   45.446   6.8738   20.458   4.1365   25.310   12.335   19.844   4.3908   46.742   12.817   44.150   4.9726 2.592422 13.74758 
1 1 1    6   31   13 o   72.745   3.2769   50.559   3.3612   58.412   9.0881   49.315   3.6177   75.435   6.0238   70.054   2.5821 5.380783 6.553881 
1 1 1    6   31   14 o   61.557   3.6241   38.461   3.0878   38.988   8.2552   38.375   3.3295   61.345   6.7285   61.769   2.6951 -0.4246674 7.248214 
1 1 1    6   31   15 o   34.013   5.6254   14.265   2.8083   8.8270   7.9084   15.050   3.0041   29.512   10.553   38.515   3.8999 -9.002634 11.25071 
1 1 1    6   31   16 o   58.184   6.3247   47.230   3.3243   26.116   11.760   49.064   3.4657   46.552   12.403   69.817   2.4820 -23.26519 12.64938 
1 1 1    6   31   17 f   44.079   4.8936   21.565   2.6900   19.876   7.5450   21.811   2.8792   41.731   9.2830   46.427   3.1008 -4.695778 9.787203 
1 1 1    6   31   18 o   42.127   4.9053   19.894   2.4108   18.458   7.3456   20.068   2.5522   39.732   9.3826   44.522   2.8662 -4.790554 9.810582 
1 1 1    6   31   19 o   29.703   5.7389   11.085   2.5681   4.5632   9.2914   11.624   2.6722   25.748   10.769   33.659   3.9695 -7.911650 11.47771 
1 1 1    6   31   20 o   48.363   4.4112   28.049   2.6978   21.534   6.9706   29.197   2.9258   43.075   8.3906   53.651   2.7267 -10.57590 8.822494 
1 1 1    6   31   21 o   35.282   5.1820   15.833   2.8310   11.076   6.5165   16.940   3.1431   30.051   9.6106   40.513   3.8791 -10.46144 10.36390 
1 1 1    6   31   22 o   42.982   4.9907   23.693   3.0878   16.354   6.8109   25.592   3.4643   36.104   9.3574   49.861   3.4740 -13.75609 9.981473 
1 1 1    6   31   23 o   29.318   5.5383   11.644   2.5800   5.0607   8.8438   12.256   2.6974   24.329   10.356   34.307   3.9312 -9.977493 11.07665 
1 1 1    6   31   24 o   25.730   5.8306   6.4125   2.8389   12.734   6.4823   4.9123   3.1578   30.790   9.5455   20.670   6.6982 10.12030 11.66117 
1 1 1    6   31   25 o   18.469   5.3709   2.4332   2.4480   4.0847   6.3262   2.1423   2.6548   21.343   8.9041   15.595   6.0086 5.747684 10.74175 
1 1 1    6   31   26 o   18.751   5.5298   1.9788   2.7024   6.5746   6.4759   1.0096   2.9737   23.134   9.2548   14.368   6.0551 8.765707 11.05962 
1 1 1    6   31   27 o   19.982   4.6810   5.0165   2.8951  -7.1250   6.3650   8.1836   3.2508   14.134   6.8950   25.830   6.3328 -11.69627 9.361901 
1 1 1    6   32    0 o  109.990   4.4599  123.894   9.6843  116.830   14.222  130.003   13.224  106.887   6.7070  113.092   5.8802 0.000000 0.000000 
1 1 1    6   32    1 o   40.095   5.3185   17.242   3.0674   16.178   7.6236   17.448   3.3506   38.583   9.8454   41.606   4.0267 -3.022266 10.63702 
1 1 1    6   32    2 o   54.280   4.0482   30.310   3.4552   29.335   7.8076   30.548   3.8531   53.458   7.3025   55.103   3.4963 -1.645229 8.096349 
1 1 1    6   32    3 f   41.196   5.3852   19.178   3.0023   15.806   7.8499   19.756   3.2494   38.094   10.127   44.297   3.6677 -6.202827 10.77035 
1 1 1    6   32    4 o  113.172   2.7101  130.771   5.6212  124.693   10.128  133.476   6.7575  111.069   4.5593  115.275   2.9310 -4.206535 5.420142 
1 1 1    6   32    5 o   82.064   2.9583   64.789   3.8730   73.369   8.9388   62.807   4.2973   85.032   5.2562   79.095   2.7166 5.936852 5.916661 
1 1 1    6   32    6 o   62.793   4.3631   44.007   4.7565   32.039   8.5878   49.304   5.7128   55.693   7.7100   69.894   4.0867 -14.20119 8.726112 
1 1 1    6   32    7 o   67.960   4.9376   49.613   3.7749   44.954   12.367   50.092   3.9641   65.312   9.4678   70.609   2.8071 -5.296844 9.875145 
1 1 1    6   32    8 o   70.117   3.5038   48.945   3.7497   51.621   8.9955   48.382   4.1251   70.885   6.3451   69.349   2.9742 1.535652 7.007585 
1 1 1    6   32    9 o   54.266   4.2349   30.159   3.2506   30.290   8.4357   30.136   3.5226   53.843   7.8336   54.690   3.2205 -0.8464584 8.469748 
1 1 1    6   32   10 o   61.187   3.9151   40.145   3.3756   35.596   8.5256   40.991   3.6760   58.543   7.2815   63.832   2.8795 -5.288815 7.830132 
1 1 1    6   32   11 o   93.289   2.8211   91.373   4.2281   82.481   9.1270   93.802   4.7709   89.949   5.0735   96.629   2.4687 -6.680489 5.642202 
1 1 1    6   32   12 o   34.195   5.8025   14.501   3.7683   7.1397   7.6095   16.893   4.3376   27.783   10.303   40.607   5.3409 -12.82333 11.60507 
1 1 1    6   32   13 o   72.945   3.6029   61.326   4.5196   39.300   7.8948   72.063   5.5122   61.445   6.4243   84.445   3.2638 -23.00021 7.205801 
1 1 1    6   32   14 o   68.070   3.4380   49.966   3.5638   43.646   8.1411   51.464   3.9637   64.698   6.2916   71.443   2.7741 -6.744537 6.875998 
1 1 1    6   32   15 o   66.156   3.5440   49.348   3.2368   39.209   8.1001   51.274   3.5310   60.977   6.6420   71.336   2.4749 -10.35962 7.088078 
1 1 1    6   32   16 o   56.648   3.7334   38.835   2.9799   25.615   6.8521   41.918   3.3093   48.865   7.0112   64.431   2.5681 -15.56540 7.466722 
1 1 1    6   32   17 o   53.922   3.9598   32.990   2.8242   27.132   7.4517   33.973   3.0519   49.883   7.4692   57.962   2.6327 -8.078445 7.919553 
1 1 1    6   32   18 o   40.360   5.9361   26.101   3.4423   7.2643   10.014   28.625   3.6657   27.803   11.356   52.918   3.4636 -25.11521 11.87229 
1 1 1    6   32   19 o   33.211   4.1726   0.0000   0.0000  ?   ?    11.412   2.7716  ?   ?    33.211   4.1726      ?      ? 
1 1 1    6   32   20 o   30.200   5.8832   12.281   3.3354   4.6770   9.4257   13.370   3.5661   24.874   10.642   35.526   5.0190 -10.65188 11.76640 
1 1 1    6   32   21 o   23.189   5.2508   6.4756   2.4580   2.5026   6.7650   7.0799   2.6383   21.093   9.0199   25.285   5.3782 -4.191862 10.50163 
1 1 1    6   32   22 o   26.029   5.0993   9.1184   2.8822   2.1954   6.6611   10.713   3.1969   20.466   8.8551   31.593   5.0596 -11.12700 10.19862 
1 1 1    6   32   23 o   17.454   4.5380   3.0383   2.3964  -9.2382   6.4760   4.9860   2.5795   14.074   6.8842   20.833   5.9146 -6.759226 9.076042 
1 1 1    6   32   24 o   30.267   5.4316   12.198   3.0110   8.9786   6.8161   12.978   3.3562   25.907   9.7223   34.627   4.8462 -8.720371 10.86319 
1 1 1    6   32   25 o   26.458   6.4429   7.1910   2.6349   13.857   9.9884   6.6924   2.7317   28.961   11.525   23.955   5.7632 5.005964 12.88585 
1 1 1    6   33    0 o   80.177   5.3903   67.703   8.3951   63.812   12.623   70.788   11.242   77.719   8.2876   82.635   6.8948 0.000000 0.000000 
1 1 1    6   33    1 o   46.755   4.7578   23.664   3.0364   21.686   7.6647   24.032   3.3069   44.681   8.8927   48.829   3.3862 -4.147808 9.515570 
1 1 1    6   33    2 o   68.412   3.2159   43.435   3.6866   55.185   8.1462   40.408   4.1342   73.494   5.5420   63.330   3.2640 10.16453 6.431793 
1 1 1    6   33    3 o   42.098   5.0849   17.110   3.2489   21.382   7.8033   16.214   3.5734   44.216   9.1352   39.980   4.4690 4.236591 10.16975 
1 1 1    6   33    4 o   54.768   4.0759   32.412   3.2307   28.233   7.8574   33.262   3.5442   52.062   7.5461   57.474   3.0833 -5.411789 8.151729 
1 1 1    6   33    5 o   50.448   4.8057   29.472   3.3579   22.508   7.8970   31.009   3.7099   45.436   9.0107   55.459   3.3447 -10.02370 9.611407 
1 1 1    6   33    6 o   66.634   3.6403   47.045   3.5057   42.632   8.6467   47.913   3.8351   64.242   6.7298   69.026   2.7780 -4.783745 7.280614 
1 1 1    6   33    7 o   64.160   4.9467   46.067   3.5390   38.470   11.421   46.874   3.7222   60.043   9.5105   68.277   2.7258 -8.233547 9.893381 
1 1 1    6   33    8 o   42.619   5.1280   19.283   2.9689   19.132   7.7960   19.309   3.2109   41.527   9.5757   43.711   3.6728 -2.183647 10.25594 
1 1 1    6   33    9 o   55.046   3.9026   30.113   3.1323   32.605   7.9840   29.660   3.4054   55.864   7.1458   54.227   3.1399 1.637619 7.805253 
1 1 1    6   33   10 o   41.542   5.4642   22.684   3.0662   12.890   7.7026   24.528   3.3424   33.836   10.388   49.249   3.3933 -15.41354 10.92845 
1 1 1    6   33   11 o   34.302   5.5553   13.094   2.8123   11.815   7.4782   13.305   3.0351   32.461   10.287   36.143   4.1987 -3.682095 11.11051 
1 1 1    6   33   12 o   26.544   5.6748   3.1586   2.3714   16.538   7.4280   1.6402   2.5023   37.964   9.7366   15.123   5.8321 22.84035 11.34965 
1 1 1    6   33   13 o   29.327   5.5959   9.5032   2.8123   8.1920   7.1386   9.7441   3.0597   27.936   10.023   30.718   4.9802 -2.782293 11.19187 
1 1 1    6   33   14 o   55.250   3.8686   33.554   2.9396   29.508   7.5667   34.274   3.1901   52.287   7.2357   58.214   2.7400 -5.926739 7.737128 
1 1 1    6   33   15 o   24.697   6.5586   4.9059   2.6150   7.2771   10.468   4.7481   2.7006   28.482   11.618   20.911   6.0895 7.570843 13.11720 
1 1 1    6   33   16 o   82.832   3.0124   73.793   4.0553   65.682   8.5383   76.155   4.6083   78.956   5.4070   86.708   2.6574 -7.751373 6.024712 
1 1 1    6   33   17 o   40.851   5.0861   18.947   2.6438   18.090   7.4020   19.072   2.8306   38.483   9.6307   43.219   3.2747 -4.735138 10.17226 
1 1 1    6   33   18 o   27.975   5.1601   10.325   2.4298   4.4785   7.1012   11.100   2.5859   23.208   9.5349   32.741   3.9490 -9.533199 10.32030 
1 1 1    6   33   19 o   16.133   5.3764  -0.5728   2.5856  -5.4853   9.4257  -0.1730   2.6887   19.515   9.1965   12.752   5.5721 6.763541 10.75282 
1 1 1    6   33   20 o   28.360   4.5250   12.767   2.8170  -2.9575   6.8413   15.977   3.0912   17.558   8.1440   39.162   3.9467 -21.60389 9.049934 
1 1 1    6   33   21 o   21.009   5.2880   5.0024   2.4163   1.9681   6.7594   5.4470   2.5873   20.200   8.8306   21.819   5.8199 -1.618963 10.57599 
1 1 1    6   33   22 o   37.106   5.5021   18.912   2.5013   13.518   7.8846   19.515   2.6376   30.680   10.579   43.533   3.0294 -12.85333 11.00425 
1 1 1    6   33   23 o   23.970   5.9906   6.6743   2.5457   5.6010   10.366   6.7431   2.6262   23.759   10.620   24.180   5.5455 -0.4211235 11.98113 
1 1 1    6   33   24 o   41.441   6.2476   24.991   2.8895   20.354   10.462   25.374   3.0064   33.440   12.120   49.443   3.0403 -16.00304 12.49528 
1 1 1    6   34    0 f  144.894   4.3792  213.783   12.604  220.806   18.659  207.889   17.093  147.002   6.3725  142.785   6.0085 0.000000 0.000000 
1 1 1    6   34    1 o   81.468   2.8364   63.191   3.6033   73.894   8.6255   60.928   3.9660   85.084   5.0688   77.853   2.5471 7.230911 5.672800 
1 1 1    6   34    2 f  118.847   2.8463  142.312   6.5805  146.645   10.689  139.667   8.3506  120.122   4.4491  117.572   3.5512 2.550224 5.692640 
1 1 1    6   34    3 o   49.401   4.2724   25.703   3.1857   24.297   7.5071   26.012   3.5182   48.060   7.8100   50.743   3.4668 -2.682228 8.544883 
1 1 1    6   34    4 o   35.796   5.4074   16.151   2.9854   9.5149   7.1315   17.561   3.2873   29.975   10.068   41.617   3.9494 -11.64207 10.81471 
1 1 1    6   34    5 o   66.492   3.3400   45.748   3.4119   44.167   7.9282   46.107   3.7798   65.330   6.0678   67.653   2.7935 -2.322739 6.679965 
1 1 1    6   34    6 o   49.450   5.9667   30.135   3.2694   22.113   10.174   31.059   3.4526   43.436   11.520   55.464   3.1124 -12.02819 11.93332 
1 1 1    6   34    7 o  107.191   2.6821  116.898   4.7109  116.086   10.148  117.121   5.3188  106.499   4.7642  107.883   2.4651 -1.384529 5.364179 
1 1 1    6   34    8 o   82.662   2.9698   74.102   3.7926   62.513   8.4396   77.035   4.2454   77.834   5.4215   87.491   2.4262 -9.656891 5.939644 
1 1 1    6   34    9 o   41.495   5.2625   22.279   2.8969   13.604   7.3018   23.899   3.1559   34.401   10.011   48.589   3.2475 -14.18787 10.52496 
1 1 1    6   34   10 o   42.670   4.6538   16.907   2.8406   23.689   7.4863   15.767   3.0702   46.021   8.4491   39.318   3.9043 6.703392 9.307557 
1 1 1    6   34   11 o   62.939   3.4953   43.005   3.2336   38.009   7.7199   44.068   3.5610   59.848   6.4496   66.031   2.6964 -6.183804 6.990619 
1 1 1    6   34   12 o   51.740   4.2044   28.972   3.3057   27.057   7.6460   29.412   3.6660   49.740   7.6859   53.740   3.4109 -3.999809 8.408758 
1 1 1    6   34   13 o   40.968   5.3943   23.152   2.8415   12.691   7.5400   24.884   3.0676   32.449   10.334   49.486   3.0995 -17.03780 10.78858 
1 1 1    6   34   14 o   31.379   4.8025   15.957   2.6628  -0.2866   7.3109   18.441   2.8591   20.269   8.9965   42.490   3.3645 -22.22126 9.605019 
1 1 1    6   34   15 o   25.736   5.6635   6.8003   2.4820   8.1492   6.9641   6.6040   2.6565   26.950   9.8765   24.521   5.5459 2.428875 11.32710 
1 1 1    6   34   16 o   33.176   5.3889   14.693   2.5328   9.0312   7.4502   15.432   2.6932   27.595   10.202   38.756   3.4746 -11.16061 10.77773 
1 1 1    6   34   17 o   32.823   5.2839   14.827   2.5580   8.2236   7.1823   15.786   2.7374   26.495   9.9727   39.151   3.4960 -12.65628 10.56777 
1 1 1    6   34   18 o   22.614   5.4833   5.5466   2.4833   4.9824   6.5263   5.6421   2.6853   22.886   9.2345   22.343   5.9153 0.5432644 10.96658 
1 1 1    6   34   19 o   23.032   6.4318   4.3527   2.8817   9.4448   9.4768   3.8339   3.0249   27.237   11.073   18.828   6.5468 8.408777 12.86357 
1 1 1    6   34   20 o   21.008   5.1791   5.4860   2.5171  -7.1875   9.3234   6.4824   2.6142   18.143   8.7322   23.873   5.5715 -5.729116 10.35827 
1 1 1    6   34   21 o   23.874   6.1278   6.1603   2.5738   6.5225   10.135   6.1353   2.6610   24.708   10.807   23.041   5.7795 1.667198 12.25568 
1 1 1    6   34   22 o   18.215   5.5937   2.5517   2.4438  -3.5848   10.449   2.9068   2.5135   19.843   9.4755   16.587   5.9477 3.256254 11.18746 
1 1 1    6   34   23 o   16.343   5.5426  -0.5238   2.8835  -0.4703   10.302  -0.5284   3.0035   20.101   9.5267   12.585   5.6679 7.515855 11.08525 
1 1 1    6   35    1 o   74.474   2.8163   46.337   3.3501   74.873   8.2659   40.728   3.6646   85.424   4.8382   63.525   2.8844 21.89876 5.632699 
1 1 1    6   35    2 o   37.339   5.1162   13.513   2.9288   17.655   7.0977   12.663   3.2153   39.505   9.1548   35.173   4.5707 4.331982 10.23233 
1 1 1    6   35    3 o   59.691   3.3869   35.193   3.0706   38.761   7.4727   34.468   3.3681   60.951   6.1300   58.430   2.8822 2.521015 6.773793 
1 1 1    6   35    4 o   37.511   4.9993   12.744   2.8933   19.599   7.1102   11.383   3.1674   41.731   8.7944   33.291   4.7571 8.439785 9.998555 
1 1 1    6   35    5 o   36.047   5.0862   12.989   2.7799   15.938   6.8139   12.400   3.0449   37.299   9.1833   34.795   4.3754 2.503445 10.17241 
1 1 1    6   35    6 o   39.218   4.9911   18.866   2.8084   13.336   6.5480   20.113   3.1089   33.954   9.3504   44.481   3.4946 -10.52753 9.982121 
1 1 1    6   35    7 o   35.394   5.2723   12.600   2.7609   15.682   7.1015   12.052   2.9966   36.546   9.5938   34.241   4.3757 2.305103 10.54453 
1 1 1    6   35    8 o   27.972   5.3991   9.6887   2.7688   4.1185   7.3461   10.611   2.9893   23.904   9.7386   32.041   4.6648 -8.136629 10.79823 
1 1 1    6   35    9 f   27.874   5.4747   9.0549   2.7083   6.0628   7.1238   9.5604   2.9282   25.389   9.8301   30.358   4.8228 -4.968639 10.94944 
1 1 1    6   35   10 f   22.111   5.2339   5.6205   2.6059  -1.5224   7.1321   6.7210   2.7995   19.437   8.7450   24.786   5.7532 -5.349016 10.46771 
1 1 1    6   35   11 o   27.978   6.6054   8.6865   4.1651   10.817   7.1578   7.5958   5.1214   30.064   10.086   25.892   8.5317 4.172625 13.21075 
1 1 1    6   35   12 o   38.860   5.2809   22.078   2.8157   9.9031   7.1849   24.287   3.0605   28.904   10.086   48.816   3.1347 -19.91233 10.56189 
1 1 1    6   35   13 o   24.189   5.5700   6.4200   2.4773   4.8574   7.2432   6.6270   2.6363   23.835   9.6838   24.542   5.5069 -0.7065678 11.14010 
1 1 1    6   35   14 f   20.232   5.5313   4.1138   2.5430  -7.5648   10.078   4.9079   2.6280   19.499   9.3098   20.965   5.9756 -1.466599 11.06261 
1 1 1    6   35   15 o   46.665   4.2501   21.668   2.6624   26.679   7.5963   20.966   2.8427   48.088   7.8984   45.242   3.1417 2.845966 8.500250 
1 1 1    6   35   16 o   43.177   5.0270   28.056   2.7551   12.368   6.6405   31.317   3.0281   30.933   9.6757   55.421   2.7319 -24.48820 10.05401 
1 1 1    6   35   17 o   29.783   6.8642   8.6842   3.2106   17.566   10.340   7.7366   3.3775   33.811   12.069   25.756   6.5420 8.055029 13.72832 
1 1 1    6   35   18 o   39.567   6.1531   19.600   2.7204   19.862   9.9117   19.578   2.8291   35.622   11.869   43.512   3.2509 -7.890305 12.30616 
1 1 1    6   35   19 o   23.106   5.8740   6.6403   3.1410  -0.6593   9.8093   7.4742   3.3156   21.064   9.7633   25.147   6.5341 -4.082998 11.74804 
1 1 1    6   35   20 o   24.566   6.3746   5.9786   2.5358   11.574   10.142   5.6054   2.6190   27.272   11.319   21.860   5.8668 5.412958 12.74928 
1 1 1    6   35   21 o   35.868   3.8923   0.0000   0.0000  ?   ?    13.678   2.7922  ?   ?    35.868   3.8923      ?      ? 
1 1 1    6   36    0 o   18.133   8.0834   3.1994   5.6912   4.1616   10.027   2.7420   6.9126   19.685   12.394   16.582   10.381 0.000000 0.000000 
1 1 1    6   36    1 f   44.166   3.7006   17.379   2.4474   25.280   6.4270   16.039   2.6468   48.629   6.6082   39.702   3.3333 8.926765 7.401295 
1 1 1    6   36    2 o   56.225   3.2270   29.813   3.0268   38.095   6.7209   27.706   3.3901   60.249   5.5777   52.201   3.2472 8.047653 6.454021 
1 1 1    6   36    3 o   78.634   2.6610   64.301   3.4439   61.300   7.2825   65.165   3.9086   76.923   4.7337   80.344   2.4324 -3.421341 5.322044 
1 1 1    6   36    4 o   53.959   3.5787   28.291   2.9778   33.706   7.2182   27.180   3.2689   56.201   6.4218   51.716   3.1605 4.485886 7.157356 
1 1 1    6   36    5 f   47.489   5.2725   22.414   2.8666   28.283   9.4321   21.817   3.0090   48.674   10.032   46.303   3.2492 2.370613 10.54501 
1 1 1    6   36    6 o   53.524   4.0047   33.007   2.9946   26.159   7.3192   34.384   3.2818   48.812   7.4974   58.237   2.8177 -9.425041 8.009374 
1 1 1    6   36    7 o   40.700   5.1327   21.011   2.9429   14.501   6.9340   22.441   3.2501   34.548   9.6616   46.852   3.4685 -12.30367 10.26532 
1 1 1    6   36    8 o   29.014   5.2030   11.259   2.6344   4.3076   7.1039   12.367   2.8367   23.420   9.5650   34.609   4.0982 -11.18851 10.40596 
1 1 1    6   36    9 o   71.331   3.0403   53.369   3.3459   51.644   7.7069   53.769   3.7142   69.799   5.5208   72.863   2.5487 -3.063606 6.080698 
1 1 1    6   36   10 o   47.844   4.3974   25.831   2.8963   23.504   7.1128   26.293   3.1710   44.930   8.2213   50.757   3.1238 -5.826366 8.794766 
1 1 1    6   36   11 o   60.109   4.0374   40.795   4.4771   32.568   7.4428   45.460   5.6044   54.165   6.8705   66.053   4.2424 -11.88707 8.074748 
1 1 1    6   36   12 o   23.896   5.8449   5.0895   2.4885   9.4041   7.0818   4.4817   2.6580   27.706   9.9785   20.086   6.0895 7.619642 11.68988 
1 1 1    6   36   13 o   31.022   5.2216   15.864   2.8173  -4.1725   10.430   17.441   2.9260   20.935   9.8181   41.109   3.5589 -20.17450 10.44318 
1 1 1    6   36   14 o   41.573   6.4141   22.436   2.7584   20.002   10.941   22.601   2.8505   36.193   12.464   46.953   3.0354 -10.75999 12.82813 
1 1 1    6   36   15 o   45.556   6.1590   24.149   2.8339   27.516   10.609   23.890   2.9408   42.912   11.934   48.199   3.0506 -5.287064 12.31802 
1 1 1    6   36   16 o   69.499   4.5284   55.095   3.9818   53.254   11.255   55.358   4.2571   65.585   8.5801   73.412   2.8995 -7.826859 9.056749 
1 1 1    6   36   17 o   35.887   6.2687   17.739   3.3493   14.484   10.231   18.129   3.5446   30.438   11.781   41.336   4.2876 -10.89750 12.53743 
1 1 1    6   36   18 o   24.341   6.5896   6.0923   3.0029   11.267   10.532   5.6343   3.1330   27.039   11.395   21.642   6.6213 5.396729 13.17919 
1 1 1    6   36   19 o   29.941   6.6104   11.507   3.4580   14.695   10.302   11.103   3.6710   29.203   11.677   30.679   6.1999 -1.476088 13.22077 
1 1 1    6   37    0 o   27.996   14.463   14.107   10.295   14.107   10.295  ?   ?    27.996   14.463  ?   ?  0.000000 0.000000 
1 1 1    6   37    1 o   48.145   4.3895   25.059   4.1971   23.184   6.1335   26.711   5.7557   46.200   6.6380   50.091   5.7452 -3.891151 8.778963 
1 1 1    6   37    2 o   56.772   3.3032   32.498   2.8842   35.405   6.8644   31.875   3.1783   57.527   5.9662   56.017   2.8369 1.510139 6.606347 
1 1 1    6   37    3 o   48.275   3.8864   23.964   2.8053   25.813   6.8674   23.593   3.0734   48.460   7.0857   48.090   3.1955 0.3696938 7.772872 
1 1 1    6   37    4 o   66.054   3.8893   46.671   3.3037   45.600   9.4065   46.822   3.5285   64.141   7.3326   67.967   2.5957 -3.825310 7.778513 
1 1 1    6   37    5 o   42.234   4.4794   18.778   2.6162   20.652   6.7355   18.445   2.8392   42.015   8.3112   42.452   3.3439 -0.4373016 8.958702 
1 1 1    6   37    6 o   28.774   5.2734   10.089   2.5996   7.3759   6.5713   10.592   2.8305   25.695   9.5653   31.854   4.4429 -6.158997 10.54673 
1 1 1    6   37    7 o   25.510   5.4522   7.9224   2.7008   4.8448   6.8409   8.4907   2.9395   23.245   9.4233   27.775   5.4870 -4.530361 10.90441 
1 1 1    6   37    8 o   48.197   4.4246   27.126   2.8239   23.180   7.0994   27.868   3.0779   44.148   8.3446   52.246   2.9456 -8.097687 8.849284 
1 1 1    6   37    9 o   35.171   4.5450   11.574   2.5334   18.200   5.9863   10.129   2.7961   39.283   7.8971   31.059   4.5013 8.224752 9.089917 
1 1 1    6   37   10 o   34.166   6.5591   13.311   3.1188   15.846   10.801   13.080   3.2576   33.117   12.276   35.216   4.6252 -2.099331 13.11826 
1 1 1    6   37   11 o   26.028   6.7470   7.1986   3.4148   8.9333   10.628   6.9988   3.6060   27.606   11.530   24.450   7.0097 3.156050 13.49398 
1 1 1    6   37   12 o   19.719   6.2543   0.8750   2.5085   7.7055   10.315   0.4456   2.5862   26.282   11.185   13.156   5.5999 13.12586 12.50855 
1 1 1    6   37   13 o   19.824   6.4244   0.0000   0.0000  ?   ?    4.4684   2.9049  ?   ?    19.824   6.4244      ?      ? 
1 1 1    6   37   14 o   42.827   6.2792   24.574   2.8782   21.403   10.442   24.835   2.9941   36.554   12.183   49.101   3.0490 -12.54650 12.55839 
1 1 1    6   37   15 o   42.725   6.2157   18.683   2.8014   30.138   10.769   17.852   2.9013   44.072   11.927   41.378   3.5059 2.693901 12.43149 
1 1 1    6   37   16 o   23.744   6.5023   5.9262   3.0905   9.7326   10.187   5.5403   3.2434   26.050   11.102   21.438   6.7725 4.612438 13.00453 
1 1 1    6   37   17 o   31.435   6.5251   11.959   3.2150   17.048   10.519   11.435   3.3766   30.801   11.941   32.068   5.2648 -1.266968 13.05017 
1 1 1    6   38    0 o   33.009   14.374   18.532   9.7646   18.532   9.7646  ?   ?    33.009   14.374  ?   ?  0.000000 0.000000 
1 1 1    6   38    1 o   48.568   6.2315   28.148   4.9544   28.456   10.187   28.053   5.6702   46.069   11.158   51.067   5.5517 -4.998505 12.46294 
1 1 1    6   38    2 o   29.702   5.5949   10.700   3.8237   4.0702   5.5709   16.604   5.2577   21.429   8.5793   37.976   7.1840 -16.54640 11.18987 
1 1 1    6   38    3 o   29.395   5.0322   9.0993   2.1650   11.009   6.0695   8.8210   2.3174   29.656   9.2452   29.133   3.9773 0.5234070 10.06439 
1 1 1    6   38    4 o   27.509   5.4277   9.6070   2.6494   5.0933   7.6671   10.219   2.8233   23.844   9.8657   31.174   4.5284 -7.329786 10.85530 
1 1 1    6   38    5 f   31.785   4.6877   11.139   2.3030   11.851   5.4512   10.984   2.5409   31.057   8.5222   32.513   3.9076 -1.456108 9.375337 
1 1 1    6   38    6 o   21.833   6.6421   1.8831   2.5979   10.698   11.031   1.3654   2.6731   29.030   11.898   14.636   5.9082 14.39403 13.28417 
1 1 1    6   38    7 o   24.144   6.2105   6.3280   2.7892   3.2702   10.820   6.5456   2.8867   24.323   10.862   23.965   6.0246 0.3572063 12.42092 
1 1 1    6   38    8 o   28.539   6.4692   8.2909   2.5949   13.237   10.430   7.9645   2.6792   30.253   11.857   26.825   5.1786 3.427839 12.93840 
1 1 1    6   38    9 o   25.420   5.0038   9.6513   2.6186  -9.8157   10.705   10.890   2.7006   18.708   9.0825   32.133   4.2023 -13.42434 10.00760 
1 1 1    6   38   10 o   35.226   6.3033   16.212   2.6685   14.989   10.909   16.290   2.7521   30.854   12.118   39.599   3.4749 -8.745363 12.60650 
1 1 1    6   38   11 o   35.990   6.4374   14.549   2.5984   20.137   10.801   14.205   2.6771   35.069   12.353   36.912   3.6263 -1.842854 12.87473 
1 1 1    6   38   12 o   28.225   5.4720   11.136   2.4326   4.0049   9.5344   11.632   2.5158   23.139   10.272   33.311   3.7762 -10.17227 10.94393 
1 1 1    6   38   13 o   23.384   5.2650   7.8841   3.0209  -8.2235   10.206   9.4310   3.1627   18.164   8.8341   28.603   5.7307 -10.43900 10.53006 
1 1 1    6   38   14 o   23.139   6.2017   6.1701   3.0346   5.3632   10.097   6.2503   3.1817   23.522   10.499   22.756   6.6041 0.7666378 12.40347 
1 1 1    6   38   15 o   20.358   5.5943   5.0085   3.1011  -6.8742   10.462   6.1532   3.2471   18.388   8.9434   22.327   6.7230 -3.938240 11.18855 
1 1 1    6   39    0 o   30.033   8.9236   13.565   5.0014   19.229   9.2466   11.223   5.9464   33.701   13.905   26.365   11.188 0.000000 0.000000 
1 1 1    6   39    1 o   35.701   6.5581   18.248   4.8197   11.868   9.5600   20.423   5.5809   28.948   11.350   42.454   6.5729 -13.50550 13.11625 
1 1 1    6   39    2 o   24.247   6.8740   6.3650   4.5097   7.3794   9.6111   6.0786   5.1068   25.620   10.846   22.875   8.4488 2.744972 13.74802 
1 1 1    6   39    3 o   37.646   6.8256   0.0000   0.0000  ?   ?    16.548   4.9500  ?   ?    37.646   6.8256      ?      ? 
1 1 1    6   39    4 o   23.836   6.8567   5.3253   4.1489   9.7646   9.8733   4.3733   4.5722   27.188   11.219   20.483   7.8866 6.705219 13.71345 
1 1 1    6   39    5 o   25.481   6.5723   8.4320   4.1550   3.5656   10.257   9.3873   4.5446   23.489   10.531   27.472   7.8670 -3.982731 13.14466 
1 1 1    6   39    6 o   20.635   6.2940   3.2171   4.0248  -0.3708   10.148   3.8868   4.3843   21.529   9.9602   19.742   7.6977 1.786629 12.58808 
1 1 1    6   39    7 o   20.109   6.4027  -0.1376   3.9488   7.8654   9.9244  -1.6429   4.3042   25.814   10.978   14.405   6.5924 11.40838 12.80548 
1 1 1    6   39    8 f   30.819   6.4849   12.482   3.5945   12.041   10.033   12.546   3.8500   28.542   11.477   33.097   6.0404 -4.555265 12.96982 
1 1 1    6   39    9 o   19.945   9.5167  -3.8393   10.487  -3.8393   10.487  ?   ?    19.945   9.5167  ?   ?       ?      ? 
1 1 1    6   39   10 o   41.328   6.8024   24.262   4.5865   22.969   11.050   24.531   5.0413   35.673   12.502   46.983   5.3650 -11.31000 13.60477 
1 1 1    6   39   11 o   28.875   6.2673   10.337   2.9508   11.542   10.724   10.238   3.0693   27.206   11.484   30.544   5.0245 -3.337812 12.53465 
1 1 1    6   39   12 o   39.136   4.2126   0.0000   0.0000  ?   ?    16.466   3.2973  ?   ?    39.136   4.2126      ?      ? 
1 1 1    6   40    0 o   28.528   13.776   15.763   9.0676   15.763   9.0676  ?   ?    28.528   13.776  ?   ?  0.000000 0.000000 
1 1 1    6   40    1 o   20.585   6.6896   0.4022   6.3422   0.2226   9.0931   0.5723   8.8502   20.585   9.4871   20.584   9.4338 0.1022339E-02 13.37916 
1 1 1    6   40    2 o   20.474   6.5993  -2.1128   6.5574 -13.1921   9.6239   7.4881   8.9589   16.337   8.0653   24.612   10.448 -8.274755 13.19854 
1 1 1    6   40    3 o   20.626   9.4392   0.0000   0.0000  ?   ?    0.9541   8.8246  ?   ?    20.626   9.4392      ?      ? 
1 1 1    6   40    4 o   30.800   11.840   16.402   10.295   16.402   10.295  ?   ?    30.800   11.840  ?   ?       ?      ? 
1 1 1    6   40    5 o   30.686   11.751   16.121   10.110   16.121   10.110  ?   ?    30.686   11.751  ?   ?       ?      ? 
1 1 1    6   40    6 o   17.695   5.9620  -2.9837   4.7790  -0.8818   10.167  -3.5797   5.4143   20.655   9.6881   14.735   6.9515 5.919741 11.92400 
1 1 1    6   40    7 o   54.264   5.9943   36.477   5.6002   40.363   10.666   34.998   6.5801   53.090   10.417   55.439   5.9345 -2.349621 11.98864 
1 1 1    6   40    8 o   30.287   6.8527   14.729   4.9661   9.5216   10.283   16.313   5.6714   25.345   10.985   35.229   8.1962 -9.884521 13.70535 
1 1 1    6   40    9 o   18.664   6.1257   0.9215   4.5789  -0.2768   10.692   1.1907   5.0671   20.338   9.6706   16.989   7.5218 3.349039 12.25141 
1 1 1    7    0    0 -   23.639   4.8794   7.0488   2.0974   9.3937   2.9677   4.7090   2.9645   29.163   5.7011   18.114   7.9202 0.000000 0.000000 
1 1 1    7    0    1 o  270.911   4.1557  735.239   22.491  729.245   31.550  741.432   32.069  269.789   5.8534  272.033   5.9005 0.000000 0.000000 
1 1 1    7    0    2 o  572.628   8.7052  3291.37   99.594  3291.95  140.873  3290.80  140.822  572.678   12.312  572.579   12.310 0.000000 0.000000 
1 1 1    7    0    3 o  238.443   3.6745  569.574   17.503  574.331   24.973  564.981   24.538  239.421   5.2208  237.466   5.1721 0.000000 0.000000 
1 1 1    7    0    4 o  803.808   15.095  6545.69  228.364  6550.90  279.902  6535.30  394.931  805.987   17.382  801.629   24.685 0.000000 0.000000 
1 1 1    7    0    5 o  404.249   7.5900  1632.99   57.228  1670.91  101.419  1615.28   69.317  407.298   12.476  401.200   8.6477 0.000000 0.000000 
1 1 1    7    0    6 o  120.729   2.0351  145.990   4.9056  147.704   7.0583  144.388   6.8229  121.413   2.9104  120.046   2.8454 0.000000 0.000000 
1 1 1    7    0    7 o  119.013   2.0210  141.845   4.8011  143.949   6.9358  139.910   6.6527  119.858   2.8971  118.168   2.8185 0.000000 0.000000 
1 1 1    7    0    8 f  132.687   2.1900  176.377   5.8033  177.657   8.3082  175.159   8.1097  133.156   3.1235  132.219   3.0705 0.000000 0.000000 
1 1 1    7    0    9 o  235.121   3.6364  554.087   17.081  554.823   24.236  553.361   24.079  235.275   5.1560  234.967   5.1293 0.000000 0.000000 
1 1 1    7    0   10 o  157.988   2.5255  250.021   7.9693  252.083   11.400  248.051   11.144  158.624   3.5976  157.352   3.5453 0.000000 0.000000 
1 1 1    7    0   11 o  106.319   1.9228  113.189   4.0774  114.914   5.9378  111.649   5.6090  107.082   2.7767  105.557   2.6606 0.000000 0.000000 
1 1 1    7    0   12 o  295.726   5.5444  882.188   31.177  893.507   38.731  861.355   52.545  298.591   6.4924  292.862   8.9895 0.000000 0.000000 
1 1 1    7    0   13 o   77.806   1.8451   60.630   2.8498   61.898   4.2678   59.611   3.8284   78.529   2.7245   77.083   2.4890 0.000000 0.000000 
1 1 1    7    0   14 o  275.931   4.2589  762.815   23.475  768.847   33.529  757.015   32.878  276.999   6.0586  274.863   5.9872 0.000000 0.000000 
1 1 1    7    0   15 o  232.061   4.4459  536.911   19.251  549.042   34.090  531.231   23.326  233.860   7.3042  230.262   5.0707 0.000000 0.000000 
1 1 1    7    0   16 o  378.717   5.7944  1437.20   43.822  1463.46   63.152  1412.82   60.859  382.047   8.2736  375.388   8.1146 0.000000 0.000000 
1 1 1    7    0   17 o  162.306   3.2682  268.319   10.200  247.983   16.492  280.919   12.981  157.166   5.2595  167.445   3.8810 0.000000 0.000000 
1 1 1    7    0   18 o  371.502   8.0479   0.0000   0.0000  ?   ?   1384.40   59.733  ?   ?   371.502   8.0479 0.000000 0.000000 
1 1 1    7    0   19 o  151.792   2.6270  230.934   7.9624  230.503   11.387  231.346   11.138  151.650   3.7595  151.935   3.6702 0.000000 0.000000 
1 1 1    7    0   20 o  195.293   3.1706  382.146   12.366  376.142   17.251  388.493   17.736  193.716   4.4579  196.870   4.5096 0.000000 0.000000 
1 1 1    7    0   21 o  143.088   3.0595  207.652   8.4031  213.803   10.617  197.338   13.748  146.038   3.6400  140.138   4.9186 0.000000 0.000000 
1 1 1    7    0   22 o  198.670   3.8937  396.225   14.576  396.594   25.182  396.038   17.874  198.605   6.3540  198.735   4.5021 0.000000 0.000000 
1 1 1    7    0   23 o  115.320   2.2319  133.377   5.1381  133.578   7.3424  133.184   7.1926  115.402   3.1866  115.238   3.1258 0.000000 0.000000 
1 1 1    7    0   24 o  143.765   2.5221  206.858   7.2275  213.781   10.623  200.891   9.8621  145.995   3.6431  141.535   3.4887 0.000000 0.000000 
1 1 1    7    0   25 o  266.777   5.1491  716.763   25.769  716.837   44.890  716.727   31.471  266.461   8.4420  267.092   5.8978 0.000000 0.000000 
1 1 1    7    0   26 f  250.571   4.8395  634.446   22.938  638.940   28.302  625.841   39.161  252.163   5.6180  248.978   7.8816 0.000000 0.000000 
1 1 1    7    0   27 o  122.771   2.9220  149.292   6.6405  145.616   7.9717  157.627   12.003  120.452   3.3146  125.091   4.8131 0.000000 0.000000 
1 1 1    7    0   28 o  190.253   3.5854  374.648   12.283  389.970   14.686  338.979   22.407  197.179   3.7269  183.327   6.1261 0.000000 0.000000 
1 1 1    7    0   29 o  107.281   2.8407  115.326   5.6416  114.439   6.8044  117.277   10.091  106.751   3.1933  107.811   4.6991 0.000000 0.000000 
1 1 1    7    0   30 o  137.748   2.9504  191.803   7.0734  192.815   8.2125  188.897   13.921  138.655   2.9645  136.842   5.1020 0.000000 0.000000 
1 1 1    7    0   31 o   36.165   5.8915   15.336   3.1936   15.563   3.6938   14.663   6.3556   38.433   4.9363   33.897   10.699 0.000000 0.000000 
1 1 1    7    0   32 o   84.602   2.8797   73.716   4.2256   75.209   4.9284   69.573   8.2107   86.495   2.8558   82.709   5.0015 0.000000 0.000000 
1 1 1    7    0   33 o   36.321   5.3587   14.095   3.0738   13.249   3.5810   16.466   5.9911   35.501   5.2624   37.142   9.3365 0.000000 0.000000 
1 1 1    7    0   34 o   95.549   2.7952   94.355   4.5109   96.251   5.1904   88.501   9.1187   97.860   2.6563   93.238   4.9189 0.000000 0.000000 
1 1 1    7    0   35 o   71.887   3.3708   52.773   4.7867   50.415   6.4586   55.646   7.1300   70.135   4.6459   73.638   4.8851 0.000000 0.000000 
1 1 1    7    0   36 o   49.187   2.9799   24.626   2.9092   24.626   2.9092  ?   ?    49.187   2.9799  ?   ?  0.000000 0.000000 
1 1 1    7    0   37 o   9.9440   6.4628   0.1762   2.9856   0.1762   2.9856  ?   ?    9.9440   6.4628  ?   ?  0.000000 0.000000 
1 1 1    7    0   38 o   14.959   8.5399   3.4141   3.9520   3.4141   3.9520  ?   ?    14.959   8.5399  ?   ?  0.000000 0.000000 
1 1 1    7    0   39 o   13.493   8.9922   0.0441   6.2955   0.0441   6.2955  ?   ?    13.493   8.9922  ?   ?  0.000000 0.000000 
1 1 1    7    1    0 o  212.033   3.2908  450.370   13.940  450.707   19.718  450.033   19.711  212.113   4.6531  211.954   4.6547 0.000000 0.000000 
1 1 1    7    1    1 o  225.375   2.4560  508.118   11.070  507.323   15.632  508.917   15.680  225.198   3.4707  225.551   3.4759 -0.3533630 4.912041 
1 1 1    7    1    2 o  185.947   2.0519  345.795   7.6297  349.415   10.900  342.319   10.683  186.901   2.9161  184.994   2.8874 1.907120 4.103701 
1 1 1    7    1    3 f  295.350   3.4419  874.685   20.182  886.669   27.056  859.653   30.302  297.652   4.5450  293.048   5.1701 4.603729 6.883810 
1 1 1    7    1    4 o   89.798   1.5725   80.429   2.7629   81.745   4.4053   79.575   3.5473   90.400   2.4366   89.196   1.9885 1.203964 3.144988 
1 1 1    7    1    5 o  362.375   3.9012  1314.46   28.257  1287.93   39.153  1343.30   40.822  358.568   5.4597  366.181   5.5740 -7.612915 7.802382 
1 1 1    7    1    6 o  234.043   2.7523  549.394   12.795  558.404   17.200  538.231   19.146  236.209   3.6409  231.876   4.1286 4.333115 5.504678 
1 1 1    7    1    7 o  106.515   1.3276  113.359   2.8263  110.369   3.9093  116.634   4.0908  105.045   1.8608  107.985   1.8942 -2.939461 2.655235 
1 1 1    7    1    8 o  222.484   2.4341  495.316   10.829  490.482   15.163  500.348   15.472  221.378   3.4247  223.591   3.4598 -2.213531 4.868152 
1 1 1    7    1    9 o   80.015   1.1836   64.020   1.8938   65.477   2.7005   62.611   2.6566   80.910   1.6688   79.120   1.6789 1.790543 2.367180 
1 1 1    7    1   10 o  149.829   1.7053  224.364   5.1069  229.789   7.3766  219.371   7.0773  151.566   2.4335  148.091   2.3895 3.474915 3.410500 
1 1 1    7    1   11 o  124.633   1.9453  155.706   4.7590  157.119   6.1797  153.648   7.4601  125.332   2.4653  123.933   3.0097 1.399117 3.890536 
1 1 1    7    1   12 o  261.968   3.0782  687.755   15.998  678.554   24.123  694.979   21.375  260.389   4.6321  263.546   4.0553 -3.156616 6.156498 
1 1 1    7    1   13 f  205.298   2.2768  421.616   9.3484  422.802   13.259  420.444   13.183  205.585   3.2246  205.011   3.2152 0.5736694 4.553643 
1 1 1    7    1   14 o  134.179   1.8588  180.041   4.9874  177.796   6.9804  182.383   7.1286  133.325   2.6178  135.034   2.6395 -1.708908 3.717545 
1 1 1    7    1   15 o  225.295   3.0835  493.956   12.664  475.171   14.945  541.801   23.851  217.937   3.4287  232.653   5.1259 -14.71631 6.166903 
1 1 1    7    1   16 o  402.594   4.3412  1622.64   34.948  1642.60   50.015  1603.60   48.853  405.009   6.1746  400.178   6.1039 4.831116 8.682315 
1 1 1    7    1   17 o  247.891   2.7417  613.701   13.573  594.178   18.596  635.957   19.855  243.682   3.8157  252.099   3.9380 -8.416702 5.483398 
1 1 1    7    1   18 o  287.513   3.3956  827.328   19.316  825.535   25.504  829.741   29.582  287.173   4.4405  287.854   5.1383 -0.6803894 6.791187 
1 1 1    7    1   19 o  269.246   3.1892  727.302   17.135  777.063   24.101  676.436   24.367  278.591   4.3254  259.900   4.6877 18.69073 6.378438 
1 1 1    7    1   20 o  109.971   1.7274  120.045   3.7221  125.607   5.9481  116.464   4.7719  112.044   2.6543  107.898   2.2113 4.145836 3.454760 
1 1 1    7    1   21 o  116.203   2.0392  131.846   4.5883  147.993   7.6772  122.874   5.7228  121.594   3.1569  110.813   2.5822 10.78105 4.078452 
1 1 1    7    1   22 o  177.817   2.2194  314.099   7.7506  329.250   12.302  304.126   9.9806  181.328   3.3922  174.307   2.8629 7.021210 4.438865 
1 1 1    7    1   23 f  225.518   2.7546  492.710   11.865  566.137   20.599  456.252   14.515  237.613   4.3345  213.422   3.4005 24.19133 5.509219 
1 1 1    7    1   24 o  168.774   2.1561  282.894   7.1215  296.688   11.426  274.132   9.1066  172.085   3.3199  165.463   2.7519 6.622269 4.312112 
1 1 1    7    1   25 o  136.718   1.8790  185.775   5.0452  180.132   6.4990  194.332   8.0037  134.140   2.4225  139.296   2.8729 -5.156158 3.757918 
1 1 1    7    1   26 o   53.704   2.0873   29.174   2.2046   30.643   2.9101   27.197   3.3773   55.315   2.6305   52.092   3.2416 3.222675 4.174620 
1 1 1    7    1   27 o  141.331   1.9458  195.754   5.3124  216.649   8.9191  184.265   6.6136  147.019   3.0333  135.642   2.4379 11.37689 3.891552 
1 1 1    7    1   28 o   90.207   1.7317   80.848   3.0787   77.819   3.9927   85.290   4.8352   88.151   2.2647   92.263   2.6203 -4.111763 3.463359 
1 1 1    7    1   29 o  106.070   1.7766  109.502   3.6834   98.639   4.6522  127.753   6.0300   99.235   2.3440  112.906   2.6704 -13.67138 3.553208 
1 1 1    7    1   30 o  110.403   1.6840  121.989   3.7162  117.611   5.1510  126.742   5.3666  108.340   2.3772  112.466   2.3859 -4.126213 3.368023 
1 1 1    7    1   31 o  144.439   1.8634  209.238   5.3829  210.251   7.6364  208.238   7.5891  144.786   2.6371  144.092   2.6334 0.6942596 3.726841 
1 1 1    7    1   32 o   24.448   4.4423   5.9144   2.2407   9.2413   3.5018   3.6080   2.9156   29.595   6.1235   19.301   6.4374 10.29405 8.884647 
1 1 1    7    1   33 o   43.884   2.7701   19.314   2.4203   17.898   3.2404   21.101   3.6401   42.087   3.8497   45.681   3.9842 -3.594284 5.540234 
1 1 1    7    1   34 o   35.888   3.1040   12.987   2.2195   11.688   3.0009   14.554   3.2976   33.918   4.4238   37.858   4.3552 -3.939674 6.207900 
1 1 1    7    1   35 f   58.440   2.1794   34.291   2.5380   38.564   3.7525   30.689   3.4455   61.782   3.0369   55.098   3.1268 6.684692 4.358828 
1 1 1    7    1   36 o   56.271   2.0142   32.168   2.1618   31.738   3.6391   32.402   2.6874   55.870   3.2567   56.671   2.3711 -0.8010483 4.028417 
1 1 1    7    1   37 o   57.807   2.1642   33.947   2.4947   37.785   3.6167   30.465   3.4456   60.947   2.9671   54.667   3.1515 6.280376 4.328426 
1 1 1    7    1   38 o   34.843   5.3957   15.849   3.5133   18.510   4.1993   9.6431   6.4138   41.748   5.0293   27.938   9.5477 13.81054 10.79135 
1 1 1    7    1   39 o   16.085   5.3273  -3.5929   4.3171  -2.6371   6.2859  -4.4462   5.9393   16.799   7.7975   15.371   7.2607 1.427788 10.65451 
1 1 1    7    2    0 o  294.516   4.5050  869.137   26.508  865.489   37.319  872.852   37.658  293.893   6.3557  295.139   6.3864 0.000000 0.000000 
1 1 1    7    2    1 o  178.692   1.9776  319.358   7.0670  317.006   9.9234  321.780   10.067  178.024   2.7871  179.359   2.8063 -1.335114 3.955135 
1 1 1    7    2    2 o  284.350   3.3113  811.492   18.739  835.593   25.501  783.201   27.629  288.966   4.4125  279.735   4.9383 9.230438 6.622505 
1 1 1    7    2    3 o  254.401   3.1842  647.635   16.199  654.798   23.144  640.756   22.680  255.779   4.5243  253.024   4.4819 2.755447 6.368377 
1 1 1    7    2    4 o  137.951   1.9546  188.734   5.0262  194.900   8.9714  185.914   6.0680  139.569   3.2140  136.333   2.2254 3.236664 3.909223 
1 1 1    7    2    5 o  295.889   3.1976  876.540   18.922  880.551   26.876  872.597   26.645  296.559   4.5313  295.218   4.5128 1.340912 6.395100 
1 1 1    7    2    6 o  290.956   3.1465  846.979   18.300  865.091   26.415  830.265   25.375  293.941   4.4932  287.970   4.4059 5.970581 6.292933 
1 1 1    7    2    7 o  120.371   1.6639  144.945   4.0052  144.876   5.7079  145.011   5.6214  120.342   2.3715  120.399   2.3345 -0.5708313E-01 3.327757 
1 1 1    7    2    8 o  199.469   2.1959  398.091   8.7594  394.391   12.280  401.924   12.498  198.526   3.0929  200.412   3.1180 -1.885864 4.391818 
1 1 1    7    2    9 o  338.063   3.6460  1144.74   24.651  1148.84   34.985  1140.71   34.740  338.662   5.1652  337.464   5.1472 1.198120 7.291994 
1 1 1    7    2   10 o  278.496   3.8960  777.884   21.309  783.027   27.684  770.408   33.380  279.666   4.9494  277.327   6.0181 2.338623 7.791928 
1 1 1    7    2   11 o  182.783   3.3511  334.241   12.250  334.241   12.250  ?   ?   182.783   3.3511  ?   ?       ?      ? 
1 1 1    7    2   12 o  146.879   1.7074  215.770   5.0156  216.981   7.1244  214.580   7.0622  147.287   2.4186  146.470   2.4108 0.8169403 3.414869 
1 1 1    7    2   13 o  199.378   2.5795  395.200   10.236  373.842   13.690  422.285   15.417  193.309   3.5409  205.447   3.7520 -12.13780 5.159002 
1 1 1    7    2   14 o  454.707   5.2850  2067.51   47.444  2095.83   73.443  2047.23   62.153  457.308   8.0299  452.105   6.8737 5.203156 10.57009 
1 1 1    7    2   15 o  462.533   4.9803  2141.94   46.048  2184.74   66.385  2102.25   63.929  466.975   7.1080  458.090   6.9777 8.885284 9.960549 
1 1 1    7    2   16 o  174.125   2.0131  302.495   6.9956  314.904   10.305  291.888   9.5271  177.428   2.9041  170.823   2.7886 6.605103 4.026129 
1 1 1    7    2   17 o  370.393   4.0042  1373.72   29.661  1382.03   42.211  1365.61   41.688  371.498   5.6812  369.288   5.6443 2.210266 8.008396 
1 1 1    7    2   18 o  138.280   1.8749  191.401   5.1417  192.195   6.8501  190.377   7.7816  138.612   2.4710  137.948   2.8205 0.6639404 3.749783 
1 1 1    7    2   19 o  145.414   2.2184  209.881   6.0394  206.812   7.3204  216.421   10.687  143.779   2.5457  147.049   3.6337 -3.270035 4.436724 
1 1 1    7    2   20 o  170.373   2.1566  291.249   7.2884  284.187   10.963  296.842   9.7565  168.509   3.2531  172.237   2.8323 -3.728378 4.313259 
1 1 1    7    2   21 o  260.015   3.3160  676.985   17.231  691.845   24.948  663.430   23.828  262.734   4.7478  257.296   4.6304 5.437988 6.631906 
1 1 1    7    2   22 o  168.353   1.9868  280.871   6.6422  306.901   10.155  261.411   8.7807  175.097   2.8999  161.610   2.7166 13.48677 3.973639 
1 1 1    7    2   23 o  151.810   1.9634  231.298   5.9382  238.298   8.1241  223.266   8.7014  154.291   2.6327  149.329   2.9135 4.962646 3.926800 
1 1 1    7    2   24 o  155.241   2.0147  235.070   6.0378  264.795   10.186  218.968   7.4969  162.588   3.1324  147.894   2.5346 14.69418 4.029387 
1 1 1    7    2   25 o   49.778   2.1352   25.115   2.0905   26.756   2.7737   22.959   3.1805   51.691   2.6830   47.866   3.3224 3.825298 4.270438 
1 1 1    7    2   26 o  150.961   2.0074  226.067   5.9339  238.910   9.5203  217.909   7.5881  154.410   3.0828  147.513   2.5720 6.896851 4.014844 
1 1 1    7    2   27 o   67.368   1.8482   45.081   2.4307   47.188   3.9262   43.771   3.0952   68.622   2.8607   66.114   2.3408 2.508415 3.696357 
1 1 1    7    2   28 f  106.007   1.9979  110.652   3.9017  117.686   7.1634  107.685   4.6523  108.317   3.3067  103.698   2.2432 4.618980 3.995774 
1 1 1    7    2   29 o   22.929   4.5626   5.5204   2.1814   4.7959   3.3428   6.0578   2.8788   21.847   6.8712   24.011   6.0045 -2.163700 9.125106 
1 1 1    7    2   30 o  102.900   1.6603  106.046   3.4151  107.434   4.9200  104.757   4.7443  103.547   2.3757  102.253   2.3199 1.293427 3.320530 
1 1 1    7    2   31 o  141.494   1.9918  201.122   5.5845  202.634   7.4261  199.154   8.4721  142.140   2.6122  140.848   3.0076 1.292831 3.983616 
1 1 1    7    2   32 o   84.827   2.1463   73.702   3.3726   68.453   5.9213   76.223   4.1032   82.469   3.5900   87.184   2.3532 -4.715561 4.292517 
1 1 1    7    2   33 o   76.158   1.8914   57.711   2.8488   54.623   3.7196   62.091   4.4307   73.740   2.5221   78.575   2.8194 -4.834938 3.782867 
1 1 1    7    2   34 o   63.110   2.0799   40.109   2.6245   39.877   3.6634   40.355   3.7616   62.926   2.9109   63.293   2.9716 -0.3668480 4.159776 
1 1 1    7    2   35 o   73.469   1.7469   53.704   2.4709   56.708   4.1425   52.045   3.0784   74.982   2.7623   71.956   2.1391 3.025513 3.493739 
1 1 1    7    2   36 o   38.147   2.6647   14.790   1.9708   15.253   3.2276   14.515   2.4887   38.520   4.1894   37.774   3.2942 0.7467461 5.329444 
1 1 1    7    2   37 o   21.365   4.8750   5.0491   2.3856   3.7526   3.9328   5.8039   3.0007   19.903   7.4016   22.827   6.3467 -2.924404 9.750087 
1 1 1    7    2   38 o   41.848   3.6398   18.802   3.0171   16.877   4.4075   20.498   4.1390   39.601   5.5649   44.096   4.6931 -4.495163 7.279655 
1 1 1    7    2   39 o   27.690   9.6743   0.0000   0.0000  ?   ?    10.135   6.6120  ?   ?    27.690   9.6743      ?      ? 
1 1 1    7    2   40 o   34.538   9.8480   0.0000   0.0000  ?   ?    16.875   7.1364  ?   ?    34.538   9.8480      ?      ? 
1 1 1    7    3    0 o  106.866   2.2778  113.302   4.5639  118.109   8.0380  111.016   5.5443  108.474   3.7146  105.258   2.6374 0.000000 0.000000 
1 1 1    7    3    1 o  194.964   2.4742  379.798   9.6383  390.887   14.010  369.832   13.281  197.661   3.5439  192.266   3.4537 5.394836 4.948454 
1 1 1    7    3    2 o  163.009   2.1030  265.818   6.8560  266.485   9.7085  265.155   9.6832  163.213   2.9742  162.805   2.9739 0.4075317 4.205899 
1 1 1    7    3    3 o  188.244   2.3954  354.546   9.0179  353.002   12.689  356.123   12.819  187.830   3.3778  188.658   3.3973 -0.8277740 4.790724 
1 1 1    7    3    4 o  278.880   3.0180  778.198   16.827  766.062   23.423  791.141   24.190  276.637   4.2336  281.124   4.3024 -4.487061 6.036070 
1 1 1    7    3    5 o  183.806   2.2027  337.160   7.9842  343.288   12.422  332.847   10.422  185.216   3.3535  182.395   2.8570 2.821198 4.405473 
1 1 1    7    3    6 o  297.674   3.2167  887.172   19.150  893.191   27.264  881.313   26.903  298.669   4.5643  296.680   4.5339 1.989929 6.433467 
1 1 1    7    3    7 o  419.281   4.8791  1760.52   40.392  1744.71   52.943  1782.55   62.480  417.135   6.3461  421.427   7.4129 -4.291809 9.758282 
1 1 1    7    3    8 o  149.451   1.7041  223.207   5.0900  229.562   7.3705  217.413   7.0377  151.481   2.4328  147.420   2.3869 4.061523 3.408228 
1 1 1    7    3    9 o  137.310   1.5910  188.594   4.3692  188.095   6.1679  189.096   6.1902  137.128   2.2490  137.492   2.2511 -0.3643036 3.182035 
1 1 1    7    3   10 o  470.714   6.5418  2223.22   60.298  2219.94   77.716  2228.18   95.578  470.457   8.2596  470.971   10.147 -0.5140076 13.08363 
1 1 1    7    3   11 f  269.467   2.9329  726.566   15.806  730.049   22.439  723.136   22.267  270.108   4.1538  268.826   4.1416 1.281372 5.865719 
1 1 1    7    3   12 o  209.357   2.3157  438.247   9.6924  446.394   13.941  430.625   13.484  211.239   3.2999  207.476   3.2496 3.763199 4.631328 
1 1 1    7    3   13 o  208.280   2.9880  436.809   12.362  402.749   18.108  466.543   16.919  200.618   4.5130  215.941   3.9175 -15.32283 5.976075 
1 1 1    7    3   14 o  383.206   4.1338  1469.85   31.676  1487.25   45.321  1453.23   44.289  385.420   5.8795  380.991   5.8124 4.429230 8.267522 
1 1 1    7    3   15 o  426.186   4.5898  1819.13   39.121  1824.89   55.502  1813.44   55.151  426.855   6.5013  425.517   6.4805 1.338013 9.179548 
1 1 1    7    3   16 o  253.770   3.0089  646.241   15.205  666.899   20.759  622.334   22.332  258.166   4.0206  249.373   4.4776 8.793076 6.017774 
1 1 1    7    3   17 o  309.917   3.6671  951.356   22.207  1008.60   35.873  915.789   28.276  317.360   5.6518  302.473   4.6742 14.88663 7.334240 
1 1 1    7    3   18 o  295.298   3.4829  874.542   20.422  885.070   27.379  861.341   30.660  297.329   4.6041  293.267   5.2274 4.061951 6.965874 
1 1 1    7    3   19 o  146.684   1.8076  215.072   5.3004  209.146   7.3599  221.456   7.6396  144.587   2.5451  148.781   2.5674 -4.193848 3.615141 
1 1 1    7    3   20 o  180.559   2.0910  323.571   7.5051  349.847   11.399  303.461   9.9718  186.973   3.0482  174.145   2.8631 12.82831 4.181917 
1 1 1    7    3   21 o  163.528   2.4857  265.456   7.8942  277.237   12.927  258.451   9.9687  166.373   3.8851  160.683   3.1020 5.690048 4.971498 
1 1 1    7    3   22 o   95.567   1.5293   90.606   2.9104   81.244   3.9189  102.120   4.3460   90.109   2.1745  101.025   2.1510 -10.91662 3.058621 
1 1 1    7    3   23 o  134.552   1.8182  181.401   4.8657  183.004   6.5611  179.441   7.2531  135.221   2.4261  133.883   2.7087 1.337296 3.636355 
1 1 1    7    3   24 o  144.893   1.7838  210.176   5.1689  208.095   7.3080  212.259   7.3119  144.174   2.5344  145.611   2.5108 -1.436752 3.567533 
1 1 1    7    3   25 o  151.879   2.3036  228.500   6.4430  237.895   11.779  224.488   7.6964  154.023   3.8237  149.735   2.5700 4.288559 4.607127 
1 1 1    7    3   26 o   78.476   1.9750   61.280   2.6566   62.488   5.4208   60.898   3.0476   78.948   3.4331   78.005   1.9535 0.9438705 3.950011 
1 1 1    7    3   27 o   83.279   2.4593   75.580   3.0701   60.627   7.0341   79.099   3.4123   77.661   4.5287   88.896   1.9193 -11.23483 4.918602 
1 1 1    7    3   28 o  120.007   2.0391  140.836   4.4825  153.085   8.3538  135.884   5.3120  123.529   3.3813  116.484   2.2801 7.045242 4.078251 
1 1 1    7    3   29 o   45.474   2.4081   20.815   2.1703   24.423   3.1077   17.381   3.0323   49.343   3.1491   41.604   3.6442 7.738495 4.816299 
1 1 1    7    3   30 o   59.564   2.1274   35.782   2.5191   37.903   3.4475   33.353   3.6899   61.480   2.8037   57.648   3.2004 3.832756 4.254797 
1 1 1    7    3   31 o   88.368   1.8294   77.958   3.2015   75.853   4.2157   80.826   4.9208   86.981   2.4233   89.755   2.7412 -2.773758 3.658797 
1 1 1    7    3   32 o  130.250   2.2194  171.219   5.3909  168.518   9.4953  172.504   6.5487  129.368   3.6699  131.131   2.4970 -1.762848 4.438790 
1 1 1    7    3   33 o   75.232   1.8739   55.767   2.7693   62.698   4.4423   51.362   3.5417   78.955   2.8132   71.508   2.4764 7.447350 3.747865 
1 1 1    7    3   34 o   54.960   2.3625   30.964   2.4746   28.890   4.1103   32.143   3.0992   53.409   3.8479   56.512   2.7421 -3.102661 4.724992 
1 1 1    7    3   35 o   29.260   3.5958   9.2125   1.9518   8.0859   3.1984   9.8810   2.4636   27.368   6.0069   31.153   3.9541 -3.784557 7.191509 
1 1 1    7    3   36 o   41.614   2.6129   17.301   2.1353   19.771   3.4339   15.743   2.7266   43.929   3.9085   39.300   3.4689 4.629566 5.225879 
1 1 1    7    3   37 o   14.551   4.7045  -0.5917   2.3274  -3.6903   6.0992  -0.0636   2.5180   16.526   7.6747   12.577   5.4431 3.948924 9.408902 
1 1 1    7    3   38 o   29.039   4.8299   9.6555   2.8158   13.085   4.1173   6.6425   3.8595   34.147   6.2626   23.932   7.3546 10.21427 9.659718 
1 1 1    7    3   39 o   30.973   9.2100   0.0000   0.0000  ?   ?    12.629   6.1196  ?   ?    30.973   9.2100      ?      ? 
1 1 1    7    3   40 o   19.852   8.7286   0.0000   0.0000  ?   ?    2.2950   6.6824  ?   ?    19.852   8.7286      ?      ? 
1 1 1    7    4    0 o  498.927   9.2977  2516.87   87.997  2464.49  149.122  2544.85  108.996  494.429   15.111  503.424   10.837 0.000000 0.000000 
1 1 1    7    4    1 o  398.925   5.5395  1597.75   43.365  1587.66   68.154  1604.62   56.211  397.749   8.5675  400.100   7.0246 -2.351105 11.07909 
1 1 1    7    4    2 o  138.462   1.8394  191.616   5.0901  196.056   7.3670  187.560   7.0410  139.995   2.6312  136.929   2.5710 3.065552 3.678778 
1 1 1    7    4    3 o  166.764   2.1555  278.155   7.1874  282.171   10.307  274.355   10.027  167.934   3.0689  165.593   3.0277 2.340820 4.311035 
1 1 1    7    4    4 o  142.463   1.7626  203.002   4.9680  202.823   6.5613  203.242   7.6056  142.393   2.3039  142.532   2.6680 -0.1391449 3.525113 
1 1 1    7    4    5 o  256.630   3.0125  657.780   15.251  668.610   23.691  650.115   19.930  258.407   4.5840  254.853   3.9100 3.554031 6.025012 
1 1 1    7    4    6 o  233.580   2.5458  546.004   11.892  549.995   16.940  542.125   16.699  234.421   3.6132  232.739   3.5875 1.681961 5.091651 
1 1 1    7    4    7 o  220.488   2.4137  486.525   10.644  489.059   15.122  484.037   14.984  221.056   3.4204  219.919   3.4067 1.137131 4.827500 
1 1 1    7    4    8 o  232.236   2.7386  540.789   12.619  547.415   16.877  532.388   19.005  233.867   3.6083  230.605   4.1206 3.262527 5.477165 
1 1 1    7    4    9 o  313.251   3.3864  982.155   21.211  994.873   30.384  970.065   29.625  315.227   4.8194  311.276   4.7586 3.950470 6.772787 
1 1 1    7    4   10 o  246.437   3.4674  607.321   16.722  605.085   21.513  610.734   26.581  245.889   4.3745  246.984   5.3811 -1.095474 6.934858 
1 1 1    7    4   11 o  496.417   5.3393  2469.27   53.008  2484.22   75.423  2454.68   74.514  497.898   7.5741  494.936   7.5276 2.962311 10.67857 
1 1 1    7    4   12 o  330.126   3.5689  1090.82   23.563  1091.19   33.345  1090.45   33.303  330.182   5.0495  330.070   5.0448 0.1119995 7.137705 
1 1 1    7    4   13 o  213.822   3.0918  444.387   12.553  498.556   21.983  418.179   15.291  223.195   4.9247  204.448   3.7395 18.74777 6.183547 
1 1 1    7    4   14 o  674.374   8.3769  4569.93  112.970  4613.30  161.283  4528.15  158.285  677.499   11.903  671.249   11.790 6.250061 16.75380 
1 1 1    7    4   15 o  199.110   2.2348  396.595   8.8992  395.657   12.591  397.530   12.580  198.875   3.1656  199.346   3.1553 -0.4705658 4.469501 
1 1 1    7    4   16 o  306.408   4.0889  940.937   23.668  942.734   29.058  937.394   40.798  306.908   4.7340  305.908   6.6683 1.000061 8.177803 
1 1 1    7    4   17 o  189.517   2.1628  359.323   8.1976  359.391   11.626  359.257   11.561  189.535   3.0669  189.500   3.0503 0.3479004E-01 4.325561 
1 1 1    7    4   18 o  316.910   4.2287  1004.60   25.217  1001.16   30.799  1011.59   43.923  316.198   4.8703  317.622   6.9143 -1.423920 8.457384 
1 1 1    7    4   19 o  365.696   3.9634  1338.08   28.951  1298.73   39.754  1382.51   42.246  359.993   5.5215  371.399   5.6875 -11.40549 7.926788 
1 1 1    7    4   20 o  225.649   2.5195  509.138   11.360  522.161   16.490  497.374   15.672  228.389   3.6101  222.909   3.5154 5.480743 5.038908 
1 1 1    7    4   21 o  175.628   2.4932  309.400   8.2518  307.282   14.283  310.461   10.110  175.136   4.0777  176.120   2.8701 -0.9843292 4.986478 
1 1 1    7    4   22 o  140.392   1.8839  193.903   5.1364  211.064   8.4816  183.965   6.4546  145.200   2.9207  135.584   2.3803 9.615875 3.767796 
1 1 1    7    4   23 f  109.324   1.7086  119.150   3.6918  116.650   4.8392  122.630   5.7102  107.964   2.2411  110.683   2.5796 -2.718803 3.417127 
1 1 1    7    4   24 o   75.711   1.6259   56.752   2.3255   59.257   4.0543   55.525   2.8390   76.931   2.6350   74.491   1.9056 2.440269 3.251867 
1 1 1    7    4   25 o  150.825   1.9995  228.677   5.9826  220.734   8.9659  235.052   8.0323  148.439   3.0201  153.211   2.6213 -4.772202 3.999029 
1 1 1    7    4   26 f   85.508   1.6193   73.799   2.6357   71.225   4.4355   75.205   3.2771   84.329   2.6298   86.686   1.8902 -2.356865 3.238678 
1 1 1    7    4   27 o   86.538   1.9824   75.242   2.9355   74.647   5.9635   75.432   3.3723   86.266   3.4564   86.809   1.9424 -0.5434494 3.964807 
1 1 1    7    4   28 o  107.207   1.7616  113.681   3.6573  120.834   6.0554  109.573   4.5887  109.808   2.7573  104.607   2.1933 5.200989 3.523247 
1 1 1    7    4   29 o   89.280   1.6942   80.714   2.8958   76.815   4.7934   82.954   3.6340   87.539   2.7379   91.021   1.9962 -3.481964 3.388332 
1 1 1    7    4   30 o  106.023   1.8843  112.200   3.9865  105.131   5.4224  120.517   5.8812  102.406   2.6475  109.641   2.6820 -7.234566 3.768610 
1 1 1    7    4   31 o   96.841   2.3770   94.197   4.6019   96.257   6.6280   92.279   6.3944   97.859   3.3865   95.823   3.3366 2.035973 4.754065 
1 1 1    7    4   32 o   85.216   1.9086   71.670   3.1618   77.989   5.2062   67.978   3.9799   88.110   2.9544   82.322   2.4173 5.787178 3.817253 
1 1 1    7    4   33 o   48.606   2.4573   23.330   2.3519   26.689   3.7460   21.144   3.0216   51.412   3.6431   45.801   3.2986 5.611675 4.914610 
1 1 1    7    4   34 o   64.363   2.1074   41.643   2.7087   44.797   3.9446   38.829   3.7262   66.666   2.9584   62.060   3.0022 4.606842 4.214884 
1 1 1    7    4   35 o   52.728   2.1119   27.621   2.1623   30.072   3.5706   26.202   2.7171   54.487   3.2766   50.970   2.6654 3.516361 4.223824 
1 1 1    7    4   36 o   45.251   2.5692   20.878   2.3117   21.269   3.4738   20.568   3.0970   45.582   3.8105   44.919   3.4473 0.6630287 5.138484 
1 1 1    7    4   37 o   73.086   3.0692   55.776   3.2402   54.866   8.1276   55.948   3.5331   71.794   5.6604   74.378   2.3751 -2.584045 6.138482 
1 1 1    7    4   38 o   37.538   5.2321   14.987   3.4597   20.098   6.7016   13.130   4.0396   40.805   8.4925   34.271   6.1135 6.533539 10.46412 
1 1 1    7    4   39 o   31.163   9.1683   0.0000   0.0000  ?   ?    12.802   6.0915  ?   ?    31.163   9.1683      ?      ? 
1 1 1    7    4   40 o   36.271   9.4714   0.0000   0.0000  ?   ?    18.276   6.9446  ?   ?    36.271   9.4714      ?      ? 
1 1 1    7    5    0 o   78.502   2.5621   61.965   4.0011   63.946   5.7999   60.167   5.5269   79.701   3.6550   77.304   3.5914 0.000000 0.000000 
1 1 1    7    5    1 o  206.610   2.4623  420.490   9.8848  454.699   16.281  400.519   12.440  213.146   3.8193  200.074   3.1089 13.07283 4.924603 
1 1 1    7    5    2 o   84.717   1.2859   71.317   2.1455   74.392   3.3704   69.222   2.7820   86.241   1.9540   83.193   1.6720 3.048065 2.571733 
1 1 1    7    5    3 o  360.081   4.1869  1300.72   29.889  1288.97   45.257  1309.81   39.804  358.585   6.3105  361.577   5.5042 -2.992188 8.373715 
1 1 1    7    5    4 o  129.446   1.6382  167.471   4.1900  168.557   6.4561  166.680   5.5074  129.805   2.4868  129.087   2.1332 0.7180786 3.276436 
1 1 1    7    5    5 o  292.448   3.4174  857.062   19.797  852.640   30.112  860.428   26.273  291.753   5.1606  293.143   4.4813 -1.390289 6.834775 
1 1 1    7    5    6 o  202.655   2.4087  411.153   9.6653  411.983   12.804  410.054   14.737  202.905   3.1551  202.406   3.6405 0.4985809 4.817430 
1 1 1    7    5    7 o  218.438   2.3908  477.094   10.437  488.590   15.109  466.602   14.435  220.950   3.4192  215.925   3.3426 5.025040 4.781628 
1 1 1    7    5    8 o  174.025   2.0974  303.546   7.2441  307.557   9.6995  298.487   10.893  175.334   2.7660  172.717   3.1535 2.616348 4.194711 
1 1 1    7    5    9 o  262.402   3.0760  689.404   15.990  691.073   21.221  687.211   24.323  262.785   4.0377  262.019   4.6415 0.7665100 6.151901 
1 1 1    7    5   10 o  306.925   4.2912  945.727   25.915  929.836   40.273  956.958   33.856  304.679   6.6091  309.171   5.4753 -4.492249 8.582451 
1 1 1    7    5   11 o  127.380   1.6633  161.382   4.1651  167.108   6.5729  157.539   5.3841  129.255   2.5426  125.504   2.1450 3.750961 3.326532 
1 1 1    7    5   12 o  288.088   3.3783  833.121   19.372  860.198   26.397  801.520   28.517  293.189   4.5017  282.987   5.0386 10.20157 6.756674 
1 1 1    7    5   13 o  487.903   5.6740  2377.17   54.532  2432.97   85.267  2338.55   70.935  492.647   8.6540  483.159   7.3408 9.488037 11.34804 
1 1 1    7    5   14 o  368.520   4.6002  1359.09   33.884  1330.74   46.934  1389.97   48.970  364.514   6.4378  372.525   6.5728 -8.011536 9.200374 
1 1 1    7    5   15 o  227.796   2.7505  511.847   12.203  488.625   15.425  550.697   19.951  221.000   3.4898  234.593   4.2522 -13.59280 5.500922 
1 1 1    7    5   16 o  227.148   2.7230  517.165   12.343  554.470   17.407  479.436   17.505  235.407   3.6972  218.890   3.9986 16.51721 5.445925 
1 1 1    7    5   17 o  428.136   4.9826  1842.48   42.437  1891.39   57.578  1784.30   62.790  434.434   6.6268  421.838   7.4425 12.59637 9.965142 
1 1 1    7    5   18 o  282.046   3.3355  798.140   18.687  810.856   25.121  782.384   27.962  284.589   4.4135  279.502   5.0022 5.087372 6.670917 
1 1 1    7    5   19 o  125.106   1.8019  154.527   4.3974  165.700   7.1536  147.740   5.5751  128.688   2.7794  121.525   2.2938 7.163185 3.603720 
1 1 1    7    5   20 f  162.708   1.9206  264.709   6.2474  257.895   8.6874  272.007   8.9907  160.542   2.7056  164.875   2.7265 -4.333099 3.841159 
1 1 1    7    5   21 o  171.717   2.1839  293.479   7.3479  303.530   11.714  286.957   9.4351  174.110   3.3639  169.324   2.7861 4.785904 4.367841 
1 1 1    7    5   22 o  189.912   2.1829  355.441   8.1925  397.347   12.839  326.657   10.640  199.194   3.2226  180.629   2.9454 18.56491 4.365860 
1 1 1    7    5   23 o  246.696   2.8315  609.688   13.496  611.719   22.178  608.494   17.007  246.943   4.4905  246.449   3.4504 0.4942780 5.662994 
1 1 1    7    5   24 o   52.929   2.0396   28.290   2.0528   27.292   3.4618   28.832   2.5493   52.190   3.3165   53.668   2.3751 -1.478333 4.079261 
1 1 1    7    5   25 o   79.734   1.7185   64.288   2.6784   60.446   4.1928   66.937   3.4814   77.690   2.6984   81.778   2.1286 -4.088173 3.436909 
1 1 1    7    5   26 f  164.157   2.3590  269.997   6.8872  270.576   13.224  269.781   8.0677  164.180   4.0273  164.134   2.4577 0.4611206E-01 4.718012 
1 1 1    7    5   27 o   79.149   2.5132   63.923   2.8975   61.299   7.2195   64.427   3.1634   78.073   4.6236   80.225   1.9716 -2.152092 5.026386 
1 1 1    7    5   28 o   42.233   2.7929   18.022   2.3285   17.194   3.5460   18.650   3.0873   41.359   4.2868   43.108   3.5810 -1.748516 5.585730 
1 1 1    7    5   29 o   58.698   2.0256   34.364   2.2394   35.095   3.9067   34.007   2.7330   59.133   3.3033   58.262   2.3454 0.8712845 4.051285 
1 1 1    7    5   30 o   53.138   2.1341   28.299   2.2632   28.777   3.3224   27.885   3.0914   53.551   3.1021   52.724   2.9317 0.8267555 4.268226 
1 1 1    7    5   31 o  145.419   2.1760  211.118   6.3042  226.515   9.4338  198.694   8.4742  150.168   3.1411  140.669   3.0121 9.498734 4.351932 
1 1 1    7    5   32 o   67.949   2.3095   48.183   2.7031   42.958   5.2813   50.037   3.1464   65.255   4.0467   70.642   2.2270 -5.387451 4.618987 
1 1 1    7    5   33 o   36.909   3.2307   14.439   2.2421   11.784   3.6651   16.026   2.8342   33.969   5.3947   39.850   3.5561 -5.880375 6.461368 
1 1 1    7    5   34 o   27.155   4.6789   9.7285   2.7173   0.4082   5.6695   12.508   3.0961   19.269   8.2493   35.041   4.4179 -15.77202 9.357780 
1 1 1    7    5   35 o   77.895   2.0880   63.445   2.8790   56.735   5.3938   66.119   3.4045   74.705   3.6101   81.086   2.0993 -6.381142 4.176076 
1 1 1    7    5   36 o   13.406   4.1578  -0.4248   2.1403  -1.0984   3.2492   0.0916   2.8448   13.240   5.9314   13.572   5.8280 -0.3328819 8.315507 
1 1 1    7    5   37 f   46.420   4.0526   21.418   2.6814   25.476   7.1108   20.745   2.8951   47.778   7.4415   45.062   3.2124 2.716099 8.105240 
1 1 1    7    5   38 o   53.871   3.8663   33.176   3.2504   27.727   7.0021   34.673   3.6698   49.594   7.0595   58.149   3.1555 -8.554985 7.732622 
1 1 1    7    5   39 o   35.816   5.8875   15.939   4.1111   14.727   5.4361   17.560   6.2833   34.451   8.0304   37.181   8.6119 -2.730930 11.77505 
1 1 1    7    5   40 o   28.775   9.8698   0.0000   0.0000  ?   ?    12.060   6.8550  ?   ?    28.775   9.8698      ?      ? 
1 1 1    7    6    0 o  313.871   5.8748  996.924   35.098  1015.28   43.723  963.669   58.856  318.180   6.8779  309.561   9.5262 0.000000 0.000000 
1 1 1    7    6    1 f  256.861   3.0113  660.774   15.318  662.385   20.305  658.647   23.336  257.245   3.9466  256.478   4.5494 0.7671509 6.022686 
1 1 1    7    6    2 o   40.825   1.3760   16.673   1.1232   17.124   1.5897   16.223   1.5872   41.376   1.9211   40.273   1.9705 1.102730 2.751971 
1 1 1    7    6    3 o  131.303   1.5333  172.414   4.0258  170.364   5.6317  174.557   5.7572  130.505   2.1577  132.100   2.1791 -1.596008 3.066575 
1 1 1    7    6    4 o  263.048   3.4947  696.870   17.455  680.696   29.621  705.474   21.605  260.630   5.6826  265.466   4.0692 -4.835663 6.989340 
1 1 1    7    6    5 o   96.353   1.6070   94.464   2.8999   88.237   4.9987   97.623   3.5602   93.912   2.6614   98.793   1.8018 -4.881447 3.213956 
1 1 1    7    6    6 o  227.459   2.4835  517.786   11.297  514.270   15.873  521.395   16.083  226.677   3.5012  228.241   3.5232 -1.563812 4.967062 
1 1 1    7    6    7 o  258.281   3.4723  657.831   16.533  694.454   30.268  642.258   19.738  263.254   5.7488  253.309   3.8959 9.945831 6.944557 
1 1 1    7    6    8 o  271.520   2.9437  737.773   15.984  731.533   22.421  744.221   22.793  270.354   4.1466  272.687   4.1793 -2.332672 5.887345 
1 1 1    7    6    9 o   93.408   1.5190   87.310   2.7100   87.410   3.3666   87.125   4.5676   93.487   1.8005   93.329   2.4470 0.1581039 3.038076 
1 1 1    7    6   10 o  418.504   5.2163  1753.82   43.641  1790.35   62.880  1719.88   60.617  422.698   7.4379  414.309   7.3155 8.389557 10.43255 
1 1 1    7    6   11 o  260.095   2.8347  676.742   14.744  669.459   20.625  684.351   21.083  258.665   3.9869  261.525   4.0308 -2.859528 5.669475 
1 1 1    7    6   12 o  260.892   3.0725  680.307   15.848  686.071   24.375  676.086   20.859  261.836   4.6546  259.948   4.0121 1.888550 6.145091 
1 1 1    7    6   13 f  218.031   2.6187  472.164   11.193  492.536   17.847  458.957   14.370  221.870   4.0221  214.191   3.3545 7.678482 5.237324 
1 1 1    7    6   14 o  138.319   1.8295  189.416   4.9404  200.147   7.9956  182.789   6.2834  141.452   2.8263  135.186   2.3240 6.266434 3.659059 
1 1 1    7    6   15 o  112.759   1.6809  127.150   3.7410  127.321   5.7788  127.026   4.9084  112.823   2.5610  112.696   2.1777 0.1267242 3.361710 
1 1 1    7    6   16 o  313.122   3.6834  978.748   22.738  998.239   35.425  965.091   29.653  315.736   5.6099  310.507   4.7749 5.228943 7.366817 
1 1 1    7    6   17 o  162.288   2.3068  265.344   7.2111  270.505   9.0988  256.627   11.825  164.438   2.7666  160.139   3.6921 4.298965 4.613628 
1 1 1    7    6   18 o  215.887   2.4239  466.308   10.463  471.151   14.995  461.712   14.607  216.978   3.4554  214.796   3.4002 2.181992 4.847801 
1 1 1    7    6   19 o  120.023   1.7630  143.420   4.1395  147.461   6.6208  140.827   5.3041  121.399   2.7269  118.648   2.2352 2.750992 3.525925 
1 1 1    7    6   20 o  239.957   3.2858  563.657   14.445  609.922   26.887  544.884   17.127  246.630   5.4508  233.283   3.6708 13.34680 6.571645 
1 1 1    7    6   21 o  159.161   1.8958  253.397   6.0313  257.340   8.7048  249.756   8.3644  160.350   2.7143  157.972   2.6474 2.377228 3.791618 
1 1 1    7    6   22 o   65.547   1.7655   42.744   2.1639   43.728   3.8307   42.283   2.6223   66.088   2.8982   65.007   2.0169 1.081261 3.530938 
1 1 1    7    6   23 o  113.268   1.6494  125.664   3.5149  136.421   6.2318  120.646   4.2565  116.732   2.6693  109.805   1.9382 6.926369 3.298742 
1 1 1    7    6   24 o  106.564   1.6899  113.740   3.5201  113.379   5.6016  113.976   4.5252  106.412   2.6320  106.716   2.1202 -0.3036652 3.379771 
1 1 1    7    6   25 o   70.962   1.8056   50.812   2.4820   48.825   4.0067   52.050   3.1618   69.815   2.8695   72.110   2.1923 -2.294785 3.611143 
1 1 1    7    6   26 o   87.406   2.0027   73.731   2.8618   81.493   6.3641   71.763   3.2041   90.136   3.5303   84.676   1.8920 5.459694 4.005301 
1 1 1    7    6   27 o  170.111   2.5299   0.0000   0.0000  ?   ?   289.885   8.6072  ?   ?   170.111   2.5299      ?      ? 
1 1 1    7    6   28 o   74.991   1.8329   56.520   2.6457   55.693   4.3665   57.000   3.3257   74.536   2.9291   75.446   2.2040 -0.9100266 3.665745 
1 1 1    7    6   29 o   18.415   4.3354   3.2994   2.0167  -0.2094   3.6974   4.7853   2.4061   15.465   6.6425   21.366   5.5731 -5.901209 8.670791 
1 1 1    7    6   30 o  112.872   1.7466  128.340   3.7977  125.256   6.2408  130.154   4.7859  111.754   2.7922  113.991   2.0992 -2.236519 3.493294 
1 1 1    7    6   31 o   69.577   2.2681   47.089   2.6875   51.621   5.6289   45.751   3.0586   71.594   3.9311   67.560   2.2636 4.033699 4.536245 
1 1 1    7    6   32 o   61.964   2.3403   38.829   2.5254   38.233   4.9844   39.034   2.9291   61.548   4.0492   62.380   2.3478 -0.8322945 4.680601 
1 1 1    7    6   33 o   74.974   2.0621   55.234   2.7736   59.569   5.3422   53.634   3.2454   76.843   3.4760   73.104   2.2197 3.739227 4.124273 
1 1 1    7    6   34 o   51.309   2.1018   23.759   1.9957   34.404   3.8120   19.740   2.3424   58.344   3.2669   44.274   2.6453 14.06947 4.203586 
1 1 1    7    6   35 o   68.377   1.8152   46.191   2.3702   50.456   4.0766   44.013   2.9132   70.631   2.8858   66.123   2.2028 4.507782 3.630480 
1 1 1    7    6   36 o   21.220   4.3111   5.4077   2.2034  -0.0963   4.1772   7.5293   2.5935   15.983   6.9650   26.457   5.0826 -10.47429 8.622283 
1 1 1    7    6   37 o   31.697   4.7094   10.033   2.4145   13.525   5.5358   9.2122   2.6832   33.710   8.2637   29.685   4.5194 4.024422 9.418777 
1 1 1    7    6   38 o   20.956   6.6396   0.0000   0.0000  ?   ?    4.9527   3.1156  ?   ?    20.956   6.6396      ?      ? 
1 1 1    7    6   39 o   32.609   9.2311   0.0000   0.0000  ?   ?    14.113   6.2923  ?   ?    32.609   9.2311      ?      ? 
1 1 1    7    6   40 o   40.364   9.0353   0.0000   0.0000  ?   ?    21.806   7.1108  ?   ?    40.364   9.0353      ?      ? 
1 1 1    7    7    0 o  430.533   6.5686  1861.15   56.500  1871.94   80.294  1850.56   79.517  431.768   9.3079  429.299   9.2709 0.000000 0.000000 
1 1 1    7    7    1 o  148.458   1.8314  219.727   5.3546  216.216   6.9619  224.813   8.3784  147.017   2.3677  149.900   2.7947 -2.883545 3.662807 
1 1 1    7    7    2 o  406.019   4.3685  1652.46   35.471  1641.08   49.816  1664.16   50.519  404.605   6.1561  407.432   6.1997 -2.827454 8.736901 
1 1 1    7    7    3 o  139.160   1.7339  194.187   4.7907  189.784   7.1790  197.722   6.4324  137.731   2.6062  140.589   2.2877 -2.858063 3.467781 
1 1 1    7    7    4 o  221.015   3.0017  478.359   12.126  515.433   22.643  463.452   14.358  226.834   4.9911  215.195   3.3361 11.63814 6.003400 
1 1 1    7    7    5 o  230.296   3.0933  532.088   13.433  528.007   23.217  534.141   16.469  229.579   5.0564  231.012   3.5646 -1.433380 6.186574 
1 1 1    7    7    6 o  268.978   3.1476  726.456   16.846  701.619   24.875  747.500   22.896  264.699   4.6986  273.255   4.1895 -8.556000 6.295186 
1 1 1    7    7    7 o  253.292   2.7579  642.058   13.971  643.030   19.795  641.094   19.721  253.482   3.9047  253.101   3.8958 0.3814545 5.515782 
1 1 1    7    7    8 o  313.068   3.9060  980.907   24.449  964.453   34.047  998.425   35.129  310.361   5.4851  315.774   5.5624 -5.413147 7.811952 
1 1 1    7    7    9 o  319.241   3.4503  1019.17   22.015  1042.93   31.842  997.416   30.472  322.799   4.9321  315.682   4.8263 7.116699 6.900688 
1 1 1    7    7   10 o  210.914   2.6905  444.636   11.342  456.644   16.415  433.667   15.689  213.635   3.8418  208.193   3.7679 5.442062 5.381076 
1 1 1    7    7   11 o  683.955   7.3468  4694.75  100.488  4731.83  143.325  4658.90  140.928  686.599   10.437  681.311   10.342 5.288391 14.69363 
1 1 1    7    7   12 o  208.408   2.4966  434.019   10.286  437.772   15.826  431.274   13.535  209.181   3.7828  207.635   3.2593 1.545715 4.993233 
1 1 1    7    7   13 o  322.156   4.0407  1026.87   25.799  1127.54   39.854  954.259   33.847  335.572   5.9383  308.741   5.4814 26.83121 8.081428 
1 1 1    7    7   14 o  250.700   2.7518  627.021   13.765  654.514   20.319  603.699   18.714  255.762   3.9722  245.639   3.8093 10.12326 5.503535 
1 1 1    7    7   15 o  551.927   5.9445  3050.83   65.556  3137.56   95.250  2972.78   90.363  559.351   8.5144  544.503   8.2977 14.84802 11.88892 
1 1 1    7    7   16 o  289.255   3.4298  828.190   19.373  796.211   24.631  880.053   31.368  282.047   4.3665  296.464   5.2903 -14.41690 6.859610 
1 1 1    7    7   17 o  233.384   2.7856  546.657   12.960  568.495   17.849  522.308   18.847  238.337   3.7444  228.431   4.1253 9.906052 5.571266 
1 1 1    7    7   18 o  128.117   1.6746  163.485   4.2761  172.520   6.3739  156.089   5.7664  131.320   2.4269  124.913   2.3082 6.407516 3.349211 
1 1 1    7    7   19 o  188.476   2.3399  354.850   8.6897  359.519   13.543  351.584   11.329  189.514   3.5732  187.438   3.0221 2.076309 4.679832 
1 1 1    7    7   20 o  174.647   2.2135  301.751   7.5401  321.081   12.252  289.969   9.5660  179.078   3.4209  170.215   2.8100 8.863510 4.427056 
1 1 1    7    7   21 o  243.899   2.8006  596.375   13.215  594.589   21.611  597.442   16.701  243.547   4.4366  244.251   3.4189 -0.7036896 5.601106 
1 1 1    7    7   22 o   90.838   1.7683   82.713   3.2071   79.990   4.6260   85.233   4.4500   89.394   2.5874   92.283   2.4111 -2.889000 3.536691 
1 1 1    7    7   23 o  128.792   1.7445  162.143   4.2162  177.217   7.5238  155.243   5.0905  133.032   2.8278  124.552   2.0435 8.479637 3.488907 
1 1 1    7    7   24 o  109.091   1.8436  118.884   4.0119  122.813   5.9272  115.562   5.4502  110.747   2.6760  107.436   2.5365 3.311951 3.687121 
1 1 1    7    7   25 o   33.609   3.3074   13.013   1.8305   8.4677   3.2917   15.048   2.2024   28.459   5.9736   38.758   2.8412 -10.29932 6.614836 
1 1 1    7    7   26 o   92.124   1.9665   84.714   3.0505   85.627   6.3725   84.443   3.4745   92.397   3.4485   91.851   1.8914 0.5450439 3.933093 
1 1 1    7    7   27 o  103.344   1.6828  106.965   3.2806  106.982   5.6767  106.957   4.0199  103.322   2.7471  103.365   1.9445 -0.4282379E-01 3.365666 
1 1 1    7    7   28 o   87.899   1.7002   74.575   2.7830   85.068   5.0841   70.086   3.3254   92.129   2.7592   83.669   1.9873 8.460365 3.400383 
1 1 1    7    7   29 o  119.448   1.7803  136.964   3.9346  158.842   7.2983  128.001   4.6716  125.844   2.8997  113.051   2.0661 12.79271 3.560512 
1 1 1    7    7   30 o   97.215   2.0532   96.705   3.4722   90.995   6.7874   98.729   4.0409   95.149   3.5667   99.280   2.0351 -4.130821 4.106495 
1 1 1    7    7   31 o   86.923   1.8143   75.564   3.0706   76.774   4.9626   74.813   3.9086   87.455   2.8372   86.390   2.2622 1.065018 3.628678 
1 1 1    7    7   32 o   59.864   2.0569   37.078   2.3410   32.340   3.8306   39.902   2.9576   56.668   3.3799   63.061   2.3451 -6.392910 4.113745 
1 1 1    7    7   33 o   86.184   1.7431   74.698   2.8636   74.335   4.8419   74.894   3.5512   85.963   2.8162   86.405   2.0550 -0.4416962 3.486290 
1 1 1    7    7   34 o   63.128   1.8965   38.911   2.2863   44.272   3.9630   36.236   2.7990   66.229   2.9919   60.027   2.3315 6.202423 3.793074 
1 1 1    7    7   35 o   56.315   2.0342   31.960   2.1975   32.591   3.6837   31.611   2.7381   56.651   3.2512   55.979   2.4457 0.6722717 4.068376 
1 1 1    7    7   36 o   25.144   4.6116   7.1973   2.2327   6.3415   4.0706   7.5655   2.6701   23.852   7.5925   26.436   5.2364 -2.583996 9.223115 
1 1 1    7    7   37 o   19.664   4.8766   4.0074   2.2336   3.7455   4.2334   4.1084   2.6293   19.956   7.6149   19.372   6.0942 0.5835838 9.753216 
1 1 1    7    7   38 o   50.967   3.4636   0.0000   0.0000  ?   ?    26.834   3.5307  ?   ?    50.967   3.4636      ?      ? 
1 1 1    7    7   39 o   29.141   5.9073   0.0000   0.0000  ?   ?    9.6967   3.3228  ?   ?    29.141   5.9073      ?      ? 
1 1 1    7    7   40 f   23.718   9.3371   0.0000   0.0000  ?   ?    7.2451   6.4905  ?   ?    23.718   9.3371      ?      ? 
1 1 1    7    8    0 o  291.508   5.5156  847.227   29.906  836.641   36.119  870.307   53.331  288.847   6.2588  294.169   9.0838 0.000000 0.000000 
1 1 1    7    8    1 o  382.208   4.4479  1463.10   33.591  1453.52   44.139  1476.28   51.778  380.803   5.7956  383.612   6.7487 -2.809540 8.895734 
1 1 1    7    8    2 o  260.083   2.8255  677.119   14.696  682.405   20.955  672.003   20.616  261.080   4.0132  259.085   3.9786 1.994965 5.651066 
1 1 1    7    8    3 o  203.647   2.2417  414.828   9.1270  421.537   13.122  408.539   12.704  205.240   3.1966  202.053   3.1436 3.186737 4.483393 
1 1 1    7    8    4 o  182.456   2.0250  332.806   7.3851  340.633   10.674  325.621   10.228  184.511   2.8926  180.402   2.8348 4.109650 4.050092 
1 1 1    7    8    5 o   94.445   1.3957   89.472   2.5962   87.730   4.0186   90.720   3.4013   93.652   2.1455   95.238   1.7857 -1.586456 2.791388 
1 1 1    7    8    6 o  300.794   3.5213  904.685   20.920  913.350   32.302  898.426   27.455  302.005   5.3480  299.583   4.5821 2.421600 7.042505 
1 1 1    7    8    7 o  257.431   3.0268  661.588   15.379  653.367   20.121  673.141   23.851  255.528   3.9371  259.335   4.5985 -3.807343 6.053694 
1 1 1    7    8    8 o  181.477   2.1858  328.517   7.8287  335.170   12.152  323.797   10.236  183.039   3.3195  179.916   2.8446 3.122467 4.371636 
1 1 1    7    8    9 o  497.504   5.3480  2480.00   53.208  2497.26   75.814  2463.26   74.694  499.204   7.5935  495.803   7.5327 3.401733 10.69591 
1 1 1    7    8   10 o  359.603   5.0041  1300.49   35.486  1327.33   46.722  1263.90   54.554  364.061   6.4168  355.145   7.6805 8.916748 10.00825 
1 1 1    7    8   11 o  586.506   7.2848  3451.76   85.450  3445.65  120.473  3457.94  121.220  585.989   10.279  587.024   10.325 -1.035278 14.56955 
1 1 1    7    8   12 o  207.486   2.5063  430.570   10.283  431.516   15.781  429.873   13.555  207.677   3.7994  207.295   3.2695 0.3821411 5.012521 
1 1 1    7    8   13 o  547.373   6.3613  3000.05   68.759  3036.68  106.305  2973.70   90.159  550.116   9.6620  544.630   8.2770 5.486450 12.72259 
1 1 1    7    8   14 f  450.013   5.2163  2035.08   46.793  2125.26   64.561  1935.28   67.918  460.589   7.0086  439.436   7.7279 21.15356 10.43263 
1 1 1    7    8   15 o  418.045   4.8902  1739.71   40.142  1809.98   63.650  1693.31   51.725  424.936   7.4894  411.154   6.2902 13.78137 9.780476 
1 1 1    7    8   16 o  355.405   4.7678  1236.90   30.985  1196.29   36.690  1337.86   57.858  345.627   5.3078  365.184   7.9218 -19.55704 9.535587 
1 1 1    7    8   17 o  218.495   2.6394  479.241   11.490  497.940   15.771  458.090   16.773  223.060   3.5352  213.929   3.9203 9.130890 5.278861 
1 1 1    7    8   18 o   91.536   1.8993   82.445   3.2990   79.605   4.0350   88.171   5.7295   89.204   2.2616   93.867   3.0519 -4.662575 3.798584 
1 1 1    7    8   19 o  150.517   2.9820   0.0000   0.0000  ?   ?   226.722   8.9769  ?   ?   150.517   2.9820      ?      ? 
1 1 1    7    8   20 o  253.983   3.3726  631.812   14.924  677.220   30.071  616.972   17.191  259.745   5.7885  248.222   3.4628 11.52341 6.745230 
1 1 1    7    8   21 o  107.444   1.6492  115.609   3.3471  115.280   5.7725  115.775   4.1082  107.316   2.6895  107.573   1.9095 -0.2563019 3.298408 
1 1 1    7    8   22 o   25.285   4.0337   6.5635   1.9043   6.9750   3.3092   6.3598   2.3284   25.821   6.4259   24.750   4.8775 1.070683 8.067343 
1 1 1    7    8   23 o  147.295   1.8829  217.196   5.3269  217.360   8.8719  217.103   6.6613  147.312   3.0113  147.277   2.2615 0.3532410E-01 3.765887 
1 1 1    7    8   24 o   91.973   1.6879   84.179   3.0133   86.761   4.9270   82.635   3.8086   93.082   2.6466   90.865   2.0958 2.217171 3.375874 
1 1 1    7    8   25 o   69.376   1.8287   44.962   2.3705   57.379   4.3826   39.827   2.8184   75.679   2.8955   63.073   2.2342 12.60520 3.657323 
1 1 1    7    8   26 o  139.910   2.8027  197.122   5.6761  195.675   14.375  197.389   6.1781  139.412   5.1556  140.409   2.2000 -0.9969177 5.605410 
1 1 1    7    8   27 o   81.834   1.7243   66.813   2.6152   67.789   4.6973   66.375   3.1482   82.240   2.8559   81.428   1.9331 0.8123474 3.448606 
1 1 1    7    8   28 o   30.450   3.5881   8.5913   2.0188   12.190   3.7268   7.0969   2.4017   34.759   5.3610   26.142   4.7706 8.616251 7.176280 
1 1 1    7    8   29 o  114.229   2.0560  127.629   4.0557  137.337   8.2887  124.573   4.6505  116.931   3.5443  111.527   2.0849 5.404587 4.112021 
1 1 1    7    8   30 o  251.361   3.5011  629.837   16.244  661.088   29.600  616.368   19.432  255.274   5.7976  247.447   3.9265 7.827118 7.002122 
1 1 1    7    8   31 o   79.152   2.1785   61.116   3.0994   67.134   5.9767   58.902   3.6249   81.662   3.6594   76.641   2.3648 5.021530 4.357036 
1 1 1    7    8   32 o   19.587   4.6365   3.7846   2.1520   2.6802   3.4468   4.4901   2.7550   18.411   6.9128   20.763   6.1806 -2.352356 9.272926 
1 1 1    7    8   33 f  107.594   1.8207  115.067   3.8198  122.157   6.2073  110.746   4.8460  110.175   2.8170  105.012   2.3073 5.162521 3.641369 
1 1 1    7    8   34 o   27.054   3.8959   7.6882   1.9675   7.7478   3.3975   7.6582   2.4134   26.724   6.4261   27.384   4.4066 -0.6598148 7.791841 
1 1 1    7    8   35 o   46.365   2.4588   21.719   2.2518   23.033   3.5103   20.800   2.9354   47.492   3.6957   45.239   3.2443 2.252338 4.917691 
1 1 1    7    8   36 o   26.604   4.6106   7.2002   2.2496   10.019   4.2846   6.1276   2.6432   29.622   7.2753   23.586   5.6659 6.036247 9.221298 
1 1 1    7    8   37 o   47.825   3.3161   24.579   3.0934   20.856   4.6668   27.496   4.1313   44.205   5.2786   51.444   4.0153 -7.239567 6.632276 
1 1 1    7    8   38 o   13.025   5.8959   0.0000   0.0000  ?   ?   -1.1055   3.2915  ?   ?    13.025   5.8959      ?      ? 
1 1 1    7    8   39 o   22.339   6.8542   0.0000   0.0000  ?   ?    5.9238   3.3540  ?   ?    22.339   6.8542      ?      ? 
1 1 1    7    9    0 o  105.852   1.9062  112.160   4.0268  118.031   5.7996  106.694   5.5954  108.531   2.6755  103.174   2.7158 0.000000 0.000000 
1 1 1    7    9    1 o  114.804   1.5345  132.237   3.4914  134.969   4.6620  128.748   5.2688  116.161   2.0067  113.448   2.3221 2.713409 3.069059 
1 1 1    7    9    2 o  271.442   2.9417  737.555   15.969  741.726   22.711  733.475   22.458  272.200   4.1718  270.684   4.1485 1.516632 5.883308 
1 1 1    7    9    3 o  185.040   2.0607  341.305   7.6038  358.360   11.285  327.125   10.290  189.256   2.9815  180.824   2.8454 8.431793 4.121353 
1 1 1    7    9    4 o  439.579   5.4592  1937.64   47.985  1964.03   68.728  1912.53   67.026  442.491   7.7660  436.667   7.6747 5.824524 10.91842 
1 1 1    7    9    5 o  293.823   4.1132  862.557   23.605  874.243   37.801  855.087   30.222  295.403   6.3983  292.242   5.1708 3.160950 8.226463 
1 1 1    7    9    6 o  281.420   3.0499  792.274   17.161  804.133   24.626  781.078   23.928  283.465   4.3437  279.375   4.2825 4.090240 6.099799 
1 1 1    7    9    7 o  338.292   4.2176  1145.62   28.531  1130.92   39.880  1161.03   40.834  336.072   5.9332  340.511   5.9959 -4.439148 8.435296 
1 1 1    7    9    8 o  598.304   6.4221  3589.92   76.839  3621.00  109.605  3559.87  107.754  600.843   9.1209  595.765   9.0433 5.078247 12.84414 
1 1 1    7    9    9 o  285.949   3.1084  817.888   17.772  831.487   25.515  805.075   24.767  288.255   4.4258  283.643   4.3659 4.612549 6.216824 
1 1 1    7    9   10 o  615.979   8.5754  3794.25  102.882  3892.86  166.485  3733.32  130.860  622.101   13.381  609.857   10.729 12.24402 17.15089 
1 1 1    7    9   11 o  406.586   4.3848  1655.12   35.653  1642.41   50.047  1668.21   50.805  405.004   6.1785  408.169   6.2236 -3.164459 8.769646 
1 1 1    7    9   12 o  303.145   3.2939  918.452   19.950  945.883   29.029  893.901   27.463  307.425   4.7213  298.865   4.5945 8.560120 6.587865 
1 1 1    7    9   13 o  246.301   2.9266  608.419   14.330  620.799   19.352  593.389   21.323  249.090   3.8846  243.512   4.3783 5.578827 5.853145 
1 1 1    7    9   14 o  197.591   2.2381  390.100   8.8359  400.749   12.845  380.535   12.174  200.146   3.2089  195.036   3.1209 5.110748 4.476264 
1 1 1    7    9   15 o  144.936   2.0860  208.643   6.0087  223.101   9.1285  197.590   7.9818  149.333   3.0564  140.540   2.8397 8.792847 4.171987 
1 1 1    7    9   16 o  346.950   4.3453  1205.51   30.135  1228.56   43.502  1184.24   41.784  350.129   6.2123  343.771   6.0773 6.357666 8.690607 
1 1 1    7    9   17 o  192.041   2.5396  368.530   9.7400  379.462   14.239  358.918   13.352  194.710   3.6566  189.371   3.5254 5.338226 5.079288 
1 1 1    7    9   18 o  192.976   2.6607  379.285   10.069  416.473   13.430  331.553   15.215  203.990   3.2918  181.962   4.1810 22.02872 5.321331 
1 1 1    7    9   19 o  157.936   2.9472  242.161   6.6227  260.964   17.489  239.014   7.1556  161.312   5.4209  154.560   2.3148 6.752090 5.894487 
1 1 1    7    9   20 o  185.992   2.2217  346.600   7.9669  345.328   13.136  347.339   10.020  185.693   3.5371  186.291   2.6894 -0.5977783 4.443388 
1 1 1    7    9   21 o  114.822   1.6711  131.090   3.6187  134.507   6.3046  129.412   4.4192  115.916   2.7195  113.729   1.9429 2.187378 3.342205 
1 1 1    7    9   22 o  138.160   2.0085  190.141   5.5168  199.854   8.3473  182.607   7.3513  141.270   2.9544  135.051   2.7217 6.218704 4.016950 
1 1 1    7    9   23 o   84.569   1.7102   71.169   2.7780   73.115   4.6558   70.093   3.4618   85.450   2.7243   83.689   2.0682 1.760376 3.420416 
1 1 1    7    9   24 o   87.007   1.7173   75.726   2.8799   76.056   4.7614   75.535   3.6165   87.143   2.7320   86.872   2.0815 0.2703781 3.434568 
1 1 1    7    9   25 o  165.820   2.1559  273.355   6.9637  285.215   11.309  266.112   8.8378  168.655   3.3528  162.985   2.7112 5.669785 4.311817 
1 1 1    7    9   26 o   83.863   1.9076   0.0000   0.0000  ?   ?    70.399   3.1996  ?   ?    83.863   1.9076      ?      ? 
1 1 1    7    9   27 o  118.027   2.0266  142.723   4.2248  132.973   8.0471  146.434   4.9639  115.116   3.4952  120.938   2.0522 -5.822388 4.053166 
1 1 1    7    9   28 o   43.411   3.0336   19.144   2.0552   18.667   4.7111   19.256   2.2840   42.991   5.4792   43.832   2.6054 -0.8412743 6.067102 
1 1 1    7    9   29 o  126.330   2.0892  162.215   4.7130  155.343   8.8862  164.905   5.5594  124.353   3.5730  128.307   2.1664 -3.954971 4.178465 
1 1 1    7    9   30 o   75.064   2.2597   54.541   3.0388   61.268   5.9208   52.136   3.5407   78.021   3.7943   72.107   2.4551 5.913750 4.519383 
1 1 1    7    9   31 o   96.215   2.0160   96.076   3.2155   87.402   6.6775   98.695   3.6690   93.173   3.5834   99.256   1.8482 -6.082359 4.031960 
1 1 1    7    9   32 o   91.219   1.9916   82.321   3.3585   87.285   6.1207   80.183   4.0173   93.059   3.2886   89.380   2.2473 3.678970 3.983162 
1 1 1    7    9   33 o   48.658   2.3861   24.743   2.1563   21.563   3.6944   26.385   2.6556   46.105   4.0065   51.212   2.5927 -5.107258 4.772248 
1 1 1    7    9   34 o   73.773   1.7802   54.848   2.4893   54.785   4.2620   54.881   3.0667   73.653   2.8933   73.893   2.0751 -0.2406006 3.560483 
1 1 1    7    9   35 o   45.538   3.2696   22.503   2.7847   17.871   4.5388   25.298   3.5264   41.280   5.4976   49.797   3.5408 -8.516388 6.539143 
1 1 1    7    9   36 o   30.961   4.3553   10.790   2.3999   9.6751   4.4227   11.255   2.8572   28.978   7.5545   32.943   4.3365 -3.965828 8.710669 
1 1 1    7    9   37 o   56.815   3.6758   33.381   3.7730   36.986   7.1748   32.003   4.4359   58.143   6.1699   55.486   3.9973 2.657093 7.351622 
1 1 1    7    9   38 o   24.285   9.1140   0.0000   0.0000  ?   ?    7.0852   5.9898  ?   ?    24.285   9.1140      ?      ? 
1 1 1    7    9   39 f   39.975   4.5417   0.0000   0.0000  ?   ?    17.179   3.6311  ?   ?    39.975   4.5417      ?      ? 
1 1 1    7    9   40 o   28.307   9.9778   0.0000   0.0000  ?   ?    12.674   7.0469  ?   ?    28.307   9.9778      ?      ? 
1 1 1    7   10    0 o   85.023   1.7375   72.589   2.9428   74.418   4.0624   70.571   4.2687   86.163   2.3613   83.884   2.5496 0.000000 0.000000 
1 1 1    7   10    1 o  146.983   1.9396  215.918   5.6958  212.064   7.8470  220.210   8.2806  145.599   2.6947  148.367   2.7906 -2.768112 3.879295 
1 1 1    7   10    2 o  510.468   5.4836  2612.74   55.979  2632.64   79.794  2593.45   78.554  512.377   7.7866  508.560   7.7232 3.816315 10.96718 
1 1 1    7   10    3 o  213.938   2.3479  457.845   10.045  453.473   14.077  462.380   14.337  212.899   3.3061  214.978   3.3346 -2.079651 4.695749 
1 1 1    7   10    4 o  174.794   1.9590  304.844   6.8346  317.394   10.058  294.078   9.3159  178.127   2.8233  171.462   2.7166 6.665298 3.918003 
1 1 1    7   10    5 f  347.211   4.0578  1204.59   27.799  1222.01   43.131  1192.21   36.359  349.321   6.1735  345.102   5.2678 4.218384 8.115526 
1 1 1    7   10    6 f   84.144   1.3202   70.808   2.2104   70.783   2.9791   70.838   3.2968   84.128   1.7706   84.159   1.9587 -0.3118896E-01 2.640346 
1 1 1    7   10    7 o  174.846   1.9791  305.592   6.9174  299.518   9.6037  312.141   9.9719  173.042   2.7750  176.650   2.8225 -3.608002 3.958158 
1 1 1    7   10    8 o  255.205   3.2265  651.711   16.467  655.946   23.475  647.608   23.105  256.020   4.5845  254.389   4.5413 1.630615 6.452991 
1 1 1    7   10    9 f  237.152   3.0085  562.531   14.266  572.323   20.448  553.244   19.914  239.161   4.2749  235.142   4.2344 4.018814 6.017084 
1 1 1    7   10   10 o  611.482   7.5875  3751.92   92.759  3693.59  129.110  3814.14  133.355  606.593   10.642  616.372   10.818 -9.779785 15.17497 
1 1 1    7   10   11 o  192.657   2.6513  375.802   9.8037  387.993   12.357  355.092   16.106  196.939   3.1371  188.375   4.2749 8.564453 5.302529 
1 1 1    7   10   12 o  524.327   6.0798  2762.29   63.329  2809.23   85.190  2704.32   94.681  529.403   8.0459  519.251   9.1170 10.15186 12.15965 
1 1 1    7   10   13 o  168.842   2.1237  285.942   7.1444  295.683   9.7924  274.855   10.447  171.928   2.8478  165.756   3.1513 6.171631 4.247425 
1 1 1    7   10   14 o  395.128   4.2674  1563.70   33.722  1571.30   47.938  1556.27   47.447  396.076   6.0517  394.180   6.0184 1.895477 8.534863 
1 1 1    7   10   15 o  249.886   2.7601  622.019   13.744  657.788   20.520  592.914   18.510  256.366   4.0020  243.406   3.8022 12.96019 5.520258 
1 1 1    7   10   16 o  435.239   5.0934  1885.61   43.434  1972.91   69.414  1829.43   55.681  443.326   7.8288  427.152   6.5177 16.17383 10.18676 
1 1 1    7   10   17 o  148.352   1.9982  217.346   5.7302  231.187   9.5322  209.515   7.1704  151.992   3.1358  144.713   2.4775 7.279221 3.996348 
1 1 1    7   10   18 o  280.278   3.6643  774.758   18.113  814.010   35.652  761.102   21.029  284.843   6.2582  275.713   3.8135 9.129669 7.328577 
1 1 1    7   10   19 o  210.368   2.8665  434.213   10.493  461.959   21.149  425.154   12.085  214.642   4.9266  206.094   2.9319 8.547913 5.732997 
1 1 1    7   10   20 f  229.305   2.7833  524.097   12.517  540.807   19.887  513.135   16.108  232.273   4.2808  226.337   3.5584 5.936523 5.566668 
1 1 1    7   10   21 o   95.275   1.9565   89.640   3.0754   93.070   6.6560   88.709   3.4678   96.388   3.4527   94.162   1.8414 2.225792 3.913082 
1 1 1    7   10   22 o  108.707   1.7565  114.863   3.6279  129.144   6.3475  107.935   4.4212  113.564   2.7947  103.851   2.1287 9.713509 3.513036 
1 1 1    7   10   23 o  106.406   1.8232  111.220   3.8164  124.953   6.0906  102.343   4.8970  111.704   2.7262  101.109   2.4216 10.59541 3.646463 
1 1 1    7   10   24 o  202.760   2.4044  409.501   9.3106  420.939   15.806  403.423   11.522  204.843   3.8580  200.678   2.8707 4.165344 4.808895 
1 1 1    7   10   25 o  141.960   1.8891  197.070   4.9899  214.936   9.0467  189.258   5.9823  146.431   3.0891  137.489   2.1755 8.941849 3.778257 
1 1 1    7   10   26 o   84.487   2.8290   65.952   2.9015   79.229   9.4512   64.571   3.0488   88.658   5.3302   80.315   1.8980 8.342644 5.658019 
1 1 1    7   10   27 o   79.531   2.0442   63.585   2.5572   63.118   5.8341   63.696   2.8450   79.290   3.6790   79.773   1.7832 -0.4821014 4.088362 
1 1 1    7   10   28 o   96.376   1.9721   89.107   3.0080   99.836   7.0089   86.684   3.3303   99.700   3.5150   93.052   1.7895 6.648285 3.944290 
1 1 1    7   10   29 o   53.099   2.6513   29.920   2.1150   25.986   4.9369   30.805   2.3407   50.745   4.8644   55.454   2.1104 -4.709415 5.302511 
1 1 1    7   10   30 o   76.724   2.1480   58.113   2.7649   60.972   5.8562   57.293   3.1365   77.831   3.7621   75.617   2.0739 2.214149 4.295901 
1 1 1    7   10   31 o   53.128   2.6519   27.176   2.1315   30.448   5.2573   26.532   2.3317   54.821   4.7950   51.434   2.2667 3.387127 5.303755 
1 1 1    7   10   32 o   47.556   2.4043   22.848   2.2184   22.630   3.5942   22.982   2.8195   47.323   3.7975   47.788   2.9500 -0.4650726 4.808684 
1 1 1    7   10   33 o   74.443   1.8198   55.819   2.5394   55.675   4.4432   55.889   3.0947   74.286   2.9906   74.600   2.0742 -0.3134308 3.639509 
1 1 1    7   10   34 o   60.842   1.9740   38.261   2.2716   34.603   3.7983   40.299   2.8344   58.414   3.2511   63.270   2.2399 -4.855736 3.948059 
1 1 1    7   10   35 o   21.589   5.0997   4.8773   2.5040   5.0587   4.2728   4.7824   3.0903   22.133   7.7727   21.046   6.6040 1.086714 10.19939 
1 1 1    7   10   36 o   51.221   2.9081   27.335   2.8553   26.597   4.7255   27.759   3.5835   50.408   4.6873   52.034   3.4434 -1.626453 5.816166 
1 1 1    7   10   37 o   58.319   3.4544   33.600   3.3240   40.772   7.3794   31.774   3.7231   61.062   6.0425   55.576   3.3495 5.486423 6.908772 
1 1 1    7   10   38 o   26.764   6.3717   0.0000   0.0000  ?   ?    8.3650   3.3662  ?   ?    26.764   6.3717      ?      ? 
1 1 1    7   10   39 o   42.954   4.2429   0.0000   0.0000  ?   ?    19.735   3.6450  ?   ?    42.954   4.2429      ?      ? 
1 1 1    7   11    0 o  260.677   4.9805  673.941   24.025  702.129   43.400  661.487   28.848  264.422   8.2241  256.931   5.6200 0.000000 0.000000 
1 1 1    7   11    1 o  418.745   4.8718  1753.06   40.267  1734.60   52.715  1778.91   62.393  416.164   6.3334  421.326   7.4044 -5.162323 9.743529 
1 1 1    7   11    2 o  391.926   4.2221  1537.91   33.091  1524.33   46.376  1552.00   47.232  390.165   5.9431  393.686   5.9987 -3.520355 8.444209 
1 1 1    7   11    3 o  303.753   3.8108  922.387   23.130  895.364   31.890  952.378   33.596  299.069   5.3316  308.437   5.4462 -9.367767 7.621534 
1 1 1    7   11    4 o  202.337   2.2361  409.487   9.0476  413.393   12.919  405.728   12.675  203.283   3.1775  201.391   3.1470 1.892654 4.472113 
1 1 1    7   11    5 o  481.910   5.9841  2326.30   57.634  2380.82   83.447  2276.56   79.696  487.291   8.5623  476.530   8.3621 10.76044 11.96824 
1 1 1    7   11    6 o  214.629   2.3679  460.686   10.162  467.357   14.574  454.374   14.176  216.140   3.3715  213.118   3.3259 3.022293 4.735889 
1 1 1    7   11    7 o  421.244   4.5324  1776.43   38.176  1753.63   53.294  1800.45   54.711  418.473   6.3677  424.016   6.4516 -5.542358 9.064795 
1 1 1    7   11    8 o  378.718   4.7158  1436.34   35.719  1438.36   50.641  1434.34   50.389  378.982   6.6812  378.454   6.6572 0.5282288 9.431677 
1 1 1    7   11    9 o  350.234   4.6385  1217.75   30.296  1257.93   54.028  1199.32   36.590  354.322   7.6241  346.147   5.2853 8.174744 9.276982 
1 1 1    7   11   10 o  423.028   4.5657  1784.86   38.509  1883.51   57.248  1703.35   52.043  433.644   6.6008  412.413   6.3096 21.23169 9.131386 
1 1 1    7   11   11 o  230.664   2.7507  533.759   12.617  546.745   17.076  518.147   18.723  233.769   3.6524  227.559   4.1140 6.210770 5.501318 
1 1 1    7   11   12 o  208.762   2.5385  435.601   10.462  438.680   16.174  433.385   13.718  209.388   3.8622  208.137   3.2955 1.251694 5.077094 
1 1 1    7   11   13 o  277.716   3.7122  777.572   19.647  790.411   24.443  754.136   33.024  281.029   4.3489  274.403   6.0175 6.625702 7.424483 
1 1 1    7   11   14 o  148.073   2.0002  212.988   5.6726  241.022   9.7612  198.692   6.9704  155.210   3.1445  140.937   2.4729 14.27365 4.000396 
1 1 1    7   11   15 o  217.671   2.6202  475.254   11.381  501.893   15.902  447.275   16.297  223.946   3.5503  211.396   3.8546 12.55052 5.240499 
1 1 1    7   11   16 o  112.596   1.9164  123.841   4.2401  142.802   6.8094  111.834   5.4189  119.465   2.8500  105.727   2.5627 13.73810 3.832706 
1 1 1    7   11   17 f  212.665   2.6015  451.198   10.867  460.861   17.145  444.710   14.049  214.541   3.9957  210.789   3.3325 3.752243 5.203020 
1 1 1    7   11   18 o  204.807   2.7594  414.550   9.9699  431.904   19.578  408.473   11.585  207.590   4.7156  202.023   2.8671 5.566574 5.518770 
1 1 1    7   11   19 o  242.029   3.2740  595.481   15.212  556.815   24.898  618.512   19.216  235.579   5.2844  248.478   3.8667 -12.89957 6.547973 
1 1 1    7   11   20 o  174.330   2.1164  304.899   7.0963  302.090   11.750  306.511   8.9032  173.665   3.3831  174.994   2.5439 -1.328262 4.232772 
1 1 1    7   11   21 o  147.008   1.9050  211.227   5.2161  230.357   9.4389  202.817   6.2585  151.657   3.1119  142.358   2.1981 9.298325 3.809974 
1 1 1    7   11   22 o  117.973   1.7757  139.111   4.0802  140.328   6.5769  138.349   5.2023  118.377   2.7779  117.570   2.2124 0.8074493 3.551316 
1 1 1    7   11   23 o  129.871   1.9651  167.709   5.0665  178.592   7.7365  159.537   6.7040  133.524   2.8970  126.217   2.6558 7.306870 3.930119 
1 1 1    7   11   24 o   76.239   2.1061   58.889   2.6042   57.140   5.6718   59.356   2.9315   75.468   3.7578   77.011   1.9033 -1.543159 4.212290 
1 1 1    7   11   25 o  176.348   3.2485  316.129   8.5120  307.517   20.757  317.870   9.3328  174.564   5.9454  178.131   2.6196 -3.566452 6.496902 
1 1 1    7   11   26 o  152.795   3.1373  225.107   6.3956  247.983   18.308  221.928   6.8256  156.727   5.8407  148.863   2.2926 7.864166 6.274502 
1 1 1    7   11   27 o  131.987   2.1078  165.598   4.3954  189.803   10.318  160.232   4.8582  137.465   3.7530  126.510   1.9201 10.95532 4.215667 
1 1 1    7   11   28 o   99.460   1.9944   97.746   3.1721  101.639   7.1620   96.795   3.5380  100.591   3.5600   98.328   1.7991 2.262527 3.988745 
1 1 1    7   11   29 o   14.924   4.6148  -0.0106   2.1108  -1.2447   4.9544   0.2631   2.3331   17.011   7.4964   12.837   5.3844 4.173506 9.229677 
1 1 1    7   11   30 o   73.592   2.2083   54.016   2.5465   55.068   5.8743   53.772   2.8258   73.921   3.9734   73.262   1.9285 0.6585846 4.416659 
1 1 1    7   11   31 o   24.375   4.5206   6.4700   1.9366   4.8267   4.5933   6.8253   2.1356   22.772   8.0527   25.978   4.1105 -3.205235 9.041153 
1 1 1    7   11   32 o   25.965   4.9354   6.8544   2.2402   7.5731   5.0175   6.6754   2.5036   26.791   8.4167   25.139   5.1568 1.652039 9.870860 
1 1 1    7   11   33 o   59.732   2.0627   35.435   2.3801   38.159   3.9741   33.912   2.9721   61.433   3.2345   58.032   2.5607 3.400345 4.125469 
1 1 1    7   11   34 o   14.532   4.2404   0.3532   1.9052   2.3706   3.3926  -0.5760   2.3025   17.554   6.7863   11.509   5.0862 6.044464 8.480823 
1 1 1    7   11   35 o   76.368   2.3000   58.308   3.3001   62.911   5.8491   56.158   3.9971   78.298   3.7351   74.437   2.6849 3.861061 4.599979 
1 1 1    7   11   36 o   43.261   3.1742   19.402   2.4637   20.046   4.6687   19.153   2.9004   43.324   5.3881   43.198   3.3571 0.1262894 6.348410 
1 1 1    7   11   37 o   25.197   5.7952   5.3253   2.8659   13.275   6.4777   3.3905   3.1957   32.052   9.4624   18.341   6.6935 13.71055 11.59046 
1 1 1    7   11   38 o   34.146   5.0135   0.0000   0.0000  ?   ?    12.609   3.4238  ?   ?    34.146   5.0135      ?      ? 
1 1 1    7   11   39 o   26.957   6.6697   0.0000   0.0000  ?   ?    8.7934   3.5809  ?   ?    26.957   6.6697      ?      ? 
1 1 1    7   12    0 o  745.794   11.360  5589.86  169.130  5458.40  233.532  5734.88  245.271  736.624   15.868  754.964   16.261 0.000000 0.000000 
1 1 1    7   12    1 o  374.358   4.3758  1402.82   32.404  1399.56   42.758  1407.21   49.667  373.886   5.7180  374.830   6.6253 -0.9440002 8.751549 
1 1 1    7   12    2 o  626.625   6.7277  3939.35   84.314  3954.55  119.693  3924.37  118.787  627.821   9.5324  625.428   9.4965 2.392822 13.45548 
1 1 1    7   12    3 f  344.625   3.7215  1188.02   25.636  1165.49   35.545  1212.44   37.010  341.227   5.2084  348.024   5.3172 -6.797241 7.443093 
1 1 1    7   12    4 o  385.784   5.0805  1491.85   37.033  1493.55   45.467  1488.50   63.832  386.227   5.8861  385.341   8.2825 0.8852234 10.16100 
1 1 1    7   12    5 o  438.669   4.7203  1921.61   41.321  1847.78   56.214  2008.39   60.945  429.542   6.5435  447.795   6.8051 -18.25253 9.440640 
1 1 1    7   12    6 o  495.599   5.3254  2460.75   52.785  2456.07   74.473  2465.46   74.825  495.128   7.5206  496.071   7.5418 -0.9430847 10.65076 
1 1 1    7   12    7 o  414.068   4.7964  1722.08   39.590  1797.35   54.611  1638.69   57.475  423.663   6.4451  404.473   7.1050 19.19037 9.592718 
1 1 1    7   12    8 o  310.190   3.3653  962.872   20.876  955.706   29.339  970.221   29.712  309.022   4.7471  311.359   4.7714 -2.336639 6.730577 
1 1 1    7   12    9 o  368.965   6.5328  1351.65   41.202  1392.75   84.601  1338.88   47.175  372.305   11.362  365.625   6.4513 6.680695 13.06555 
1 1 1    7   12   10 o  135.607   1.6823  183.367   4.5522  191.975   6.7171  176.056   6.1907  138.540   2.4242  132.673   2.3331 5.867508 3.364542 
1 1 1    7   12   11 f  303.926   3.3071  922.288   20.065  958.946   29.475  890.627   27.393  309.537   4.7612  298.316   4.5912 11.22122 6.614244 
1 1 1    7   12   12 o  235.116   3.0206  553.208   14.204  550.027   20.032  556.425   20.143  234.436   4.2723  235.796   4.2713 -1.359619 6.041258 
1 1 1    7   12   13 o  190.427   2.3542  360.530   8.8253  350.400   11.434  375.459   13.880  187.147   3.0548  193.707   3.5828 -6.559937 4.708355 
1 1 1    7   12   14 o  220.538   2.5688  482.983   10.802  499.091   18.425  474.546   13.334  223.294   4.1257  217.782   3.0614 5.511978 5.137513 
1 1 1    7   12   15 o  155.064   1.9671  239.589   5.7958  243.723   9.9234  237.448   7.1402  156.063   3.1793  154.066   2.3173 1.997208 3.934165 
1 1 1    7   12   16 f  275.820   3.2924  749.893   17.622  811.099   29.124  714.542   22.133  284.508   5.1182  267.131   4.1428 17.37726 6.584765 
1 1 1    7   12   17 o  177.793   2.2564  313.752   7.8208  327.996   12.680  305.005   9.9359  181.007   3.5025  174.580   2.8457 6.426498 4.512805 
1 1 1    7   12   18 o  184.107   2.3211  336.887   8.3365  350.440   13.475  328.483   10.611  187.062   3.6016  181.152   2.9288 5.909805 4.642131 
1 1 1    7   12   19 o  136.944   2.9924  184.434   5.8486  193.117   15.277  182.943   6.3309  138.682   5.5078  135.206   2.3412 3.476013 5.984754 
1 1 1    7   12   20 o  134.166   1.7989  176.953   4.4964  188.992   8.0963  171.584   5.4069  137.385   2.9466  130.948   2.0645 6.436462 3.597870 
1 1 1    7   12   21 o  248.163   2.8566  614.910   13.605  627.170   22.802  608.133   16.953  249.979   4.5609  246.348   3.4408 3.630539 5.713185 
1 1 1    7   12   22 o  191.094   3.1163  365.793   11.882  376.337   17.515  356.803   16.172  193.622   4.5229  188.566   4.2883 5.055298 6.232652 
1 1 1    7   12   23 o  100.464   1.9480   95.743   3.1852  110.443   7.1971   92.163   3.5520  104.961   3.4285   95.966   1.8506 8.994377 3.896071 
1 1 1    7   12   24 o  117.051   1.9821  132.425   3.6741  145.326   8.5139  129.473   4.0729  120.362   3.5368  113.740   1.7904 6.622101 3.964133 
1 1 1    7   12   25 o  111.368   1.9848  120.193   3.4757  131.026   8.1166  117.761   3.8461  114.266   3.5516  108.470   1.7729 5.796227 3.969517 
1 1 1    7   12   26 o   97.136   1.9125   0.0000   0.0000  ?   ?    94.453   3.7155  ?   ?    97.136   1.9125      ?      ? 
1 1 1    7   12   27 o   90.540   2.0623   84.543   2.9376   78.457   6.5839   86.055   3.2825   88.365   3.7254   92.716   1.7702 -4.351219 4.124580 
1 1 1    7   12   28 o   74.530   2.1372   52.128   2.4544   61.532   5.9916   50.232   2.6906   78.233   3.8293   70.828   1.8994 7.404739 4.274497 
1 1 1    7   12   29 f   62.971   2.3089   34.817   2.1119   47.589   5.7300   32.809   2.2719   68.714   4.1694   57.228   1.9850 11.48612 4.617835 
1 1 1    7   12   30 o   73.907   2.2889   55.352   2.7787   54.180   5.9562   55.679   3.1416   73.285   4.0637   74.530   2.1076 -1.245140 4.577757 
1 1 1    7   12   31 o   42.975   4.4784   18.523   2.4714   20.348   7.0277   18.265   2.6400   43.362   8.4034   42.589   3.0995 0.7733841 8.956792 
1 1 1    7   12   32 o   57.701   2.5824   33.108   2.2950   34.615   5.4372   32.782   2.5315   58.271   4.6654   57.130   2.2156 1.140945 5.164770 
1 1 1    7   12   33 o   44.858   2.8440   21.331   2.1589   18.900   4.3079   22.146   2.4948   42.848   5.0269   46.867   2.6615 -4.018936 5.688031 
1 1 1    7   12   34 o   46.442   2.8795   21.409   2.1972   23.458   4.8202   20.871   2.4686   47.466   5.0775   45.418   2.7176 2.048119 5.759016 
1 1 1    7   12   35 o   19.261   4.9757   3.6275   2.5175   1.4914   4.4690   4.6205   3.0469   17.892   7.4752   20.631   6.5690 -2.739260 9.951415 
1 1 1    7   12   36 f   54.498   3.6496   32.601   2.8147   30.055   7.0533   33.083   3.0697   51.980   6.7846   57.016   2.6919 -5.036419 7.299159 
1 1 1    7   12   37 o   29.721   5.3643   11.523   2.9761   7.8398   6.5929   12.465   3.3352   25.329   9.5501   34.112   4.8886 -8.783600 10.72862 
1 1 1    7   12   38 o   44.982   4.9012   0.0000   0.0000  ?   ?    21.880   4.4092  ?   ?    44.982   4.9012      ?      ? 
1 1 1    7   12   39 o   19.655   6.9956   0.0000   0.0000  ?   ?    4.5532   3.4715  ?   ?    19.655   6.9956      ?      ? 
1 1 1    7   13    0 o  462.111   9.9696  2142.49   91.741  2062.90  124.759  2236.20  135.374  452.827   13.804  471.396   14.388 0.000000 0.000000 
1 1 1    7   13    1 o  571.516   6.6298  3278.12   75.064  3291.01   99.658  3261.23  114.119  572.934   8.6971  570.098   10.009 2.835449 13.25953 
1 1 1    7   13    2 o  328.244   3.8364  1076.94   24.872  1068.65   32.637  1088.42   38.414  326.765   4.9939  329.723   5.8251 -2.958069 7.672740 
1 1 1    7   13    3 o  230.858   2.7473  526.092   12.385  502.056   15.728  565.325   20.094  224.021   3.5105  237.695   4.2269 -13.67487 5.494567 
1 1 1    7   13    4 o  384.693   4.4762  1478.63   33.996  1462.27   44.521  1501.51   52.649  382.185   5.8245  387.202   6.7987 -5.016815 8.952477 
1 1 1    7   13    5 o  515.476   5.5429  2662.52   57.144  2666.34   80.925  2658.73   80.704  515.843   7.8440  515.107   7.8337 0.7359009 11.08578 
1 1 1    7   13    6 o  366.323   3.9500  1342.30   28.922  1314.31   40.059  1372.76   41.799  362.342   5.5278  370.303   5.6439 -7.960724 7.900066 
1 1 1    7   13    7 o  198.389   2.3789  394.531   9.4197  417.427   13.198  370.756   13.449  204.271   3.2304  192.507   3.4931 11.76413 4.757843 
1 1 1    7   13    8 o  287.225   3.7758  836.187   20.950  784.177   33.819  868.578   26.688  279.844   6.0424  294.605   4.5295 -14.76151 7.551651 
1 1 1    7   13    9 o  574.143   8.0148  3280.10   89.033  3434.96  147.243  3190.85  111.784  584.411   12.598  563.875   9.9121 20.53528 16.02960 
1 1 1    7   13   10 o  278.951   3.0527  775.355   16.976  739.575   22.923  818.816   25.263  271.859   4.2159  286.043   4.4160 -14.18417 6.105350 
1 1 1    7   13   11 o  342.720   4.0373  1163.54   27.034  1119.78   34.416  1234.04   43.685  334.442   5.1453  350.998   6.2230 -16.55603 8.074625 
1 1 1    7   13   12 o  170.640   2.5177  291.832   7.9514  290.125   14.248  292.604   9.5826  170.257   4.1841  171.024   2.8015 -0.7663727 5.035424 
1 1 1    7   13   13 o  316.703   3.9921  997.640   25.153  939.200   33.547  1072.67   38.012  306.202   5.4779  327.203   5.8087 -21.00067 7.984246 
1 1 1    7   13   14 o  127.394   1.8575  163.623   4.5899  157.081   7.3844  167.741   5.8592  125.296   2.9468  129.493   2.2623 -4.197159 3.715079 
1 1 1    7   13   15 o  201.320   2.3723  408.349   9.2661  394.265   14.920  417.192   11.823  198.453   3.7590  204.187   2.8950 -5.733597 4.744616 
1 1 1    7   13   16 o  265.892   3.1692  706.259   16.587  718.927   25.968  697.528   21.557  267.862   4.8473  263.922   4.0841 3.940552 6.338482 
1 1 1    7   13   17 o  168.268   2.5756  279.627   8.3292  297.538   14.050  269.920   10.343  172.335   4.0763  164.202   3.1494 8.132080 5.151204 
1 1 1    7   13   18 o  212.064   2.6203  436.281   10.603  497.223   18.422  406.089   12.966  222.744   4.1353  201.385   3.2193 21.35968 5.240652 
1 1 1    7   13   19 o   85.781   2.8177   73.017   2.9366   74.689   9.2019   72.827   3.0986   86.245   5.3347   85.318   1.8159 0.9261475 5.635330 
1 1 1    7   13   20 o  173.643   2.4675  296.113   7.3889  314.047   15.083  290.451   8.4755  176.947   4.2621  170.339   2.4878 6.608170 4.935022 
1 1 1    7   13   21 o   76.239   2.0264   57.921   2.5139   58.710   5.5117   57.714   2.8248   76.532   3.6009   75.946   1.8597 0.5865173 4.052782 
1 1 1    7   13   22 o   89.050   2.1033   76.437   3.3890   86.501   6.5075   72.692   3.9699   92.889   3.5029   85.212   2.3294 7.676582 4.206690 
1 1 1    7   13   23 o   58.918   2.3632   32.694   2.1724   38.253   5.2085   31.523   2.3903   61.721   4.2194   56.116   2.1298 5.605316 4.726422 
1 1 1    7   13   24 o   95.569   2.5278   94.936   3.1286   87.350   8.8693   96.013   3.3435   93.189   4.7588   97.950   1.7067 -4.760712 5.055602 
1 1 1    7   13   25 o   67.549   2.2759   45.148   2.3791   46.735   5.6011   44.799   2.6280   68.202   4.1062   66.896   1.9643 1.306236 4.551875 
1 1 1    7   13   26 o   43.893   3.1720   22.138   2.1257   15.163   4.5325   24.105   2.4068   38.736   5.8505   49.051   2.4534 -10.31512 6.344097 
1 1 1    7   13   27 o   41.573   3.2169   15.987   2.0062   19.644   5.1084   15.320   2.1815   44.060   5.7971   39.087   2.7906 4.973022 6.433813 
1 1 1    7   13   28 o  103.010   2.1452  103.783   3.8675  112.184   7.7527  101.000   4.4624  105.624   3.6699  100.397   2.2224 5.227562 4.290391 
1 1 1    7   13   29 o   46.777   3.4591   23.562   2.8542   18.934   5.2060   25.551   3.4128   43.143   6.0334   50.411   3.3850 -7.268162 6.918126 
1 1 1    7   13   30 o   45.155   3.3568   21.593   2.3167   19.226   5.3140   22.149   2.5742   43.355   6.1286   46.955   2.7411 -3.600407 6.713627 
1 1 1    7   13   31 o   19.472   5.0154   3.2097   2.0720   2.8845   5.1180   3.2734   2.2660   20.986   8.2819   17.957   5.6592 3.028976 10.03079 
1 1 1    7   13   32 o   27.503   4.4590   8.1589   1.8830   7.5221   4.7474   8.2778   2.0513   26.421   8.1645   28.586   3.5880 -2.164600 8.918056 
1 1 1    7   13   33 o   15.817   4.4510   1.6145   1.9120   1.3401   3.8021   1.7073   2.2120   16.968   6.9749   14.667   5.5313 2.300815 8.901911 
1 1 1    7   13   34 o   33.657   4.3730   14.120   2.3200   9.0231   4.7684   15.700   2.6555   28.071   8.0649   39.243   3.3835 -11.17168 8.745906 
1 1 1    7   13   35 f   34.287   4.3769   13.106   2.6255   12.354   4.8786   13.413   3.1150   32.658   7.6043   35.916   4.3365 -3.258503 8.753840 
1 1 1    7   13   36 o   42.208   4.9159   19.408   3.6477   22.132   6.9254   18.362   4.2913   42.954   8.3596   41.462   5.1749 1.491943 9.831740 
1 1 1    7   13   37 o   44.007   4.6154   20.211   3.1357   25.655   7.2643   18.964   3.4762   45.589   8.2718   42.425   4.0968 3.164001 9.230757 
1 1 1    7   13   38 o   32.944   6.3744   0.0000   0.0000  ?   ?    12.794   4.0502  ?   ?    32.944   6.3744      ?      ? 
1 1 1    7   14    0 o  254.051   3.9300  646.674   19.947  646.628   28.142  646.720   28.277  254.043   5.5446  254.058   5.5710 0.000000 0.000000 
1 1 1    7   14    1 o  198.872   2.2207  395.632   8.8327  395.516   12.468  395.748   12.515  198.843   3.1351  198.901   3.1460 -0.5792236E-01 4.441404 
1 1 1    7   14    2 o  275.771   3.2330  762.167   17.704  770.819   23.734  751.314   26.580  277.550   4.2756  273.992   4.8506 3.558441 6.466020 
1 1 1    7   14    3 o  421.739   6.4250  1783.17   54.179  1759.62   75.591  1808.06   77.695  418.884   9.0229  424.594   9.1493 -5.709686 12.84997 
1 1 1    7   14    4 o  281.708   3.9687  790.756   21.782  810.872   35.221  778.297   27.719  284.561   6.1886  278.855   4.9702 5.705994 7.937365 
1 1 1    7   14    5 o  288.527   3.6368  833.042   20.981  843.700   30.083  822.948   29.276  290.321   5.1810  286.732   5.1052 3.588440 7.273649 
1 1 1    7   14    6 o  366.930   3.9581  1347.91   29.047  1343.49   40.970  1352.37   41.187  366.326   5.5920  367.534   5.6031 -1.208221 7.916180 
1 1 1    7   14    7 o  241.394   3.2573  564.904   14.313  627.085   27.095  540.836   16.857  250.284   5.4129  232.504   3.6251 17.78061 6.514693 
1 1 1    7   14    8 o  386.313   4.4897  1497.55   34.615  1400.44   49.321  1591.82   48.593  373.923   6.5951  398.703   6.0938 -24.77911 8.979436 
1 1 1    7   14    9 o  116.514   1.9632  135.757   4.5730  130.359   6.4116  141.345   6.5242  114.157   2.8082  118.871   2.7442 -4.713837 3.926454 
1 1 1    7   14   10 o  311.329   3.6567  973.501   22.656  935.249   33.367  1006.22   30.860  305.616   5.4590  317.043   4.8668 -11.42667 7.313469 
1 1 1    7   14   11 o  365.500   4.0777  1345.63   29.079  1303.21   46.162  1373.54   37.441  360.627   6.4003  370.373   5.0544 -9.746124 8.155429 
1 1 1    7   14   12 o  254.549   3.3885  632.916   14.944  680.732   30.397  617.674   17.162  260.653   5.8309  248.445   3.4538 12.20798 6.777025 
1 1 1    7   14   13 o  379.149   4.7574  1432.01   35.882  1533.98   54.232  1352.61   47.853  391.037   6.9344  367.262   6.5149 23.77527 9.514723 
1 1 1    7   14   14 o  193.860   2.3105  377.432   8.6402  371.115   14.182  381.162   10.896  192.544   3.6827  195.176   2.7913 -2.631744 4.621017 
1 1 1    7   14   15 o  233.372   2.8149  542.505   12.877  559.359   20.486  531.496   16.557  236.324   4.3344  230.419   3.5927 5.905197 5.629779 
1 1 1    7   14   16 o  204.555   2.5226  416.687   10.103  430.121   16.135  408.026   12.956  207.225   3.8932  201.885   3.2089 5.339996 5.045165 
1 1 1    7   14   17 o   66.517   1.8589   44.213   2.3622   44.514   3.9879   44.050   2.9319   66.683   2.9902   66.351   2.2094 0.3319550 3.717897 
1 1 1    7   14   18 o  128.134   2.1033  168.872   4.6914  155.242   9.1076  173.794   5.4734  124.477   3.6584  131.790   2.0765 -7.313393 4.206611 
1 1 1    7   14   19 o  152.906   3.0405  230.089   5.9112  240.246   17.675  228.810   6.2724  154.599   5.7163  151.213   2.0740 3.385818 6.080942 
1 1 1    7   14   20 o   33.727   3.8389   9.9257   1.8608   14.369   4.9553   9.1963   2.0078   37.158   6.9259   30.296   3.3136 6.862165 7.677802 
1 1 1    7   14   21 o  164.928   2.3819  269.587   6.8010  278.679   13.718  266.625   7.8312  166.662   4.1154  163.195   2.3993 3.467117 4.763773 
1 1 1    7   14   22 o  129.005   2.1110  162.029   4.5521  175.388   9.7685  158.323   5.1449  132.240   3.6935  125.770   2.0454 6.470009 4.221986 
1 1 1    7   14   23 o  115.675   1.9826  130.157   3.6086  140.482   8.4000  127.821   3.9961  118.337   3.5492  113.013   1.7680 5.323959 3.965145 
1 1 1    7   14   24 o   99.162   2.6051   95.706   3.4783  102.825   9.7966   94.679   3.7208  101.071   4.8464   97.253   1.9129 3.817802 5.210232 
1 1 1    7   14   25 o   88.824   2.0967   79.408   3.0340   78.557   6.5999   79.636   3.4163   88.456   3.7306   89.192   1.9152 -0.7361069 4.193470 
1 1 1    7   14   26 o   47.803   3.2772   24.893   2.7577   18.823   4.9528   27.620   3.3200   43.141   5.7402   52.464   3.1640 -9.323517 6.554477 
1 1 1    7   14   27 o   75.369   2.3335   57.778   3.0812   55.467   5.9893   58.609   3.5931   74.258   4.0328   76.480   2.3491 -2.222443 4.667048 
1 1 1    7   14   28 o   52.664   2.9425   28.211   2.6294   27.458   5.3745   28.448   3.0148   52.088   5.1590   53.240   2.8313 -1.151806 5.884899 
1 1 1    7   14   29 o   87.719   2.2077   77.465   3.3867   77.076   6.6604   77.601   3.9331   87.461   3.8077   87.976   2.2353 -0.5150604 4.415311 
1 1 1    7   14   30 o   75.964   2.7966   54.052   2.6208   64.074   8.3386   52.953   2.7607   79.253   5.2607   72.674   1.8994 6.579254 5.593112 
1 1 1    7   14   31 o   39.509   3.5613   15.486   2.1957   16.680   5.1414   15.219   2.4283   40.164   6.4006   38.855   3.1249 1.308933 7.122695 
1 1 1    7   14   32 o   41.125   3.4730   18.006   2.0172   16.426   5.1130   18.297   2.1953   39.630   6.4509   42.620   2.5755 -2.989548 6.945979 
1 1 1    7   14   33 o   23.014   4.4888   5.6590   1.9165   5.7908   3.9633   5.6187   2.1895   23.165   7.5036   22.864   4.9286 0.3007088 8.977518 
1 1 1    7   14   34 o   23.075   4.9190   6.0758   2.2906   4.5448   4.8289   6.5203   2.6019   21.746   8.1788   24.405   5.4674 -2.659086 9.837971 
1 1 1    7   14   35 o   26.777   4.6889   8.9463   2.6044   4.5825   4.6160   10.984   3.1545   21.315   8.0005   32.240   4.8923 -10.92441 9.377766 
1 1 1    7   14   36 o   26.040   5.9448   8.3869   3.4522   6.9701   6.3774   8.9742   4.1059   24.606   9.3588   27.473   7.3331 -2.867567 11.88954 
1 1 1    7   14   37 f   28.810   5.8067   10.057   3.0656   10.992   6.9509   9.8308   3.4157   28.355   9.9180   29.265   6.0419 -0.9095345 11.61337 
1 1 1    7   14   38 o   29.710   5.9761   0.0000   0.0000  ?   ?    10.274   3.4261  ?   ?    29.710   5.9761      ?      ? 
1 1 1    7   15    0 o  107.533   2.0078  114.933   4.2926  126.953   6.4424  105.336   5.7567  112.555   2.8660  102.510   2.8125 0.000000 0.000000 
1 1 1    7   15    1 o  263.858   3.7253  696.403   19.269  694.292   24.878  699.568   30.464  263.385   4.7228  264.331   5.7624 -0.9455566 7.450521 
1 1 1    7   15    2 o   90.947   1.6941   84.109   2.9450   87.744   3.7044   77.866   4.8548   93.665   1.9775   88.230   2.7513 5.435600 3.388170 
1 1 1    7   15    3 o  261.271   3.3148  682.939   17.316  692.269   24.858  674.144   24.134  263.002   4.7258  259.540   4.6494 3.462280 6.629546 
1 1 1    7   15    4 f  128.069   1.9464  164.014   4.9831  165.531   7.1752  162.599   6.9257  128.641   2.7888  127.497   2.7160 1.143509 3.892857 
1 1 1    7   15    5 o  305.851   4.3235  935.315   25.839  930.199   33.132  943.257   41.280  304.829   5.4345  306.874   6.7260 -2.045044 8.647088 
1 1 1    7   15    6 o  452.761   6.3074  2054.72   55.898  2062.15   88.742  2049.83   71.970  453.304   9.7884  452.219   7.9574 1.084717 12.61479 
1 1 1    7   15    7 o  169.536   3.1769  285.704   9.5381  291.850   18.532  283.490   11.125  170.737   5.4269  168.335   3.3043 2.402039 6.353761 
1 1 1    7   15    8 o  269.810   4.8134  725.126   22.420  737.939   45.242  720.955   25.812  271.247   8.3396  268.374   4.8090 2.873810 9.626804 
1 1 1    7   15    9 o  287.932   3.4132  825.798   19.298  851.513   30.537  808.697   24.902  291.618   5.2357  284.247   4.3803 7.370789 6.826405 
1 1 1    7   15   10 o  170.805   2.2102  293.306   7.5138  268.815   10.844  315.925   10.421  163.908   3.3079  177.702   2.9322 -13.79381 4.420401 
1 1 1    7   15   11 o  192.194   2.5811  366.193   9.8633  338.844   13.110  401.860   14.972  184.007   3.5625  200.381   3.7359 -16.37361 5.162149 
1 1 1    7   15   12 o  160.996   2.0105  259.173   6.1730  259.895   10.450  258.786   7.6504  161.155   3.2422  160.837   2.3783 0.3176880 4.020987 
1 1 1    7   15   13 o  221.106   3.1693  490.464   13.863  495.427   18.356  483.875   21.150  222.436   4.1262  219.776   4.8117 2.660400 6.338642 
1 1 1    7   15   14 o  215.219   2.5102  465.670   10.460  455.599   16.990  471.817   13.274  213.308   3.9825  217.130   3.0567 -3.821777 5.020351 
1 1 1    7   15   15 f  137.012   2.1861  185.198   5.0348  192.941   10.624  182.955   5.7176  138.795   3.8272  135.229   2.1140 3.566498 4.372298 
1 1 1    7   15   16 o  102.802   2.7083  110.754   3.6933   99.436   10.123  112.491   3.9667   99.565   5.0835  106.040   1.8704 -6.475121 5.416635 
1 1 1    7   15   17 o  251.570   3.4029  647.254   16.604  578.790   26.128  693.636   21.506  240.080   5.4415  263.060   4.0876 -22.97989 6.805759 
1 1 1    7   15   18 o  137.888   2.1391  184.780   4.6306  199.560   10.814  181.461   5.1242  141.107   3.8318  134.670   1.9025 6.436783 4.278103 
1 1 1    7   15   19 o  226.285   4.0025  514.700   13.189  515.278   33.214  514.591   14.370  225.925   7.3506  226.646   3.1701 -0.7203217 8.005051 
1 1 1    7   15   20 o   65.763   2.3175   44.189   2.4185   41.934   5.3921   44.757   2.7060   64.651   4.1702   66.875   2.0232 -2.224121 4.635019 
1 1 1    7   15   21 o  133.868   2.1452  173.167   4.7388  190.966   10.399  168.502   5.3237  137.984   3.7682  129.751   2.0515 8.233429 4.290438 
1 1 1    7   15   22 o   76.424   2.2093   60.549   2.6292   55.370   5.9499   61.805   2.9309   74.265   4.0058   78.583   1.8649 -4.317520 4.418649 
1 1 1    7   15   23 o   54.011   2.6569   27.180   2.4015   33.206   5.2824   25.610   2.6963   57.463   4.5963   50.558   2.6665 6.904175 5.313813 
1 1 1    7   15   24 o   67.916   2.3688   46.054   2.5213   46.621   5.8069   45.922   2.7989   68.106   4.2631   67.725   2.0664 0.3808594 4.737527 
1 1 1    7   15   25 o   73.878   2.2034   47.773   2.3128   65.233   6.4492   45.196   2.4777   80.563   4.0026   67.192   1.8437 13.37100 4.406818 
1 1 1    7   15   26 o  107.239   2.0427  121.258   3.6278  104.772   7.4402  126.401   4.1552  102.118   3.6429  112.360   1.8491 -10.24183 4.085335 
1 1 1    7   15   27 o   82.415   2.2203   68.241   2.9321   68.131   6.5344   68.269   3.2810   82.273   3.9712   82.557   1.9871 -0.2847061 4.440595 
1 1 1    7   15   28 o   55.541   2.7195   31.035   2.2786   31.108   5.4915   31.020   2.5043   55.453   4.9514   55.628   2.2509 -0.1749687 5.439056 
1 1 1    7   15   29 o   65.480   2.4600   42.907   2.5600   43.648   5.7904   42.727   2.8541   65.686   4.4076   65.273   2.1863 0.4132843 4.920062 
1 1 1    7   15   30 o   27.216   5.2797   7.3140   2.0482   7.3346   6.7719   7.3119   2.1488   27.548   9.7740   26.884   3.9965 0.6636829 10.55948 
1 1 1    7   15   31 o   72.153   2.2654   46.898   2.5985   62.431   6.2377   43.636   2.8583   78.402   3.9780   65.905   2.1685 12.49734 4.530700 
1 1 1    7   15   32 o   54.961   2.8550   32.069   2.5510   28.679   5.3932   33.046   2.8953   52.672   5.1195   57.250   2.5287 -4.578072 5.709987 
1 1 1    7   15   33 o   28.281   5.7817   8.1425   2.6894   10.283   7.2067   7.7962   2.8989   29.772   10.121   26.789   5.5930 2.983192 11.56333 
1 1 1    7   15   34 o   41.126   3.4996   18.282   2.4334   16.644   4.8652   18.829   2.8101   39.318   6.1869   42.934   3.2726 -3.615852 6.999151 
1 1 1    7   15   35 o   24.889   5.7318   7.0212   2.9146   7.0661   6.4266   7.0096   3.2702   25.031   9.4312   24.748   6.5168 0.2834034 11.46367 
1 1 1    7   15   36 o   46.922   3.7453   0.0000   0.0000  ?   ?    22.966   3.5147  ?   ?    46.922   3.7453      ?      ? 
1 1 1    7   15   37 o   23.525   5.5797   7.1535   2.9949   3.1500   7.2131   7.9874   3.2921   21.046   9.1618   26.005   6.3713 -4.959333 11.15936 
1 1 1    7   15   38 o   16.173   6.5448   0.0000   0.0000  ?   ?    2.2219   3.2917  ?   ?    16.173   6.5448      ?      ? 
1 1 1    7   16    0 o  190.808   3.6787  366.626   13.428  370.609   16.796  359.569   22.356  192.330   4.3714  189.286   5.9180 0.000000 0.000000 
1 1 1    7   16    1 o  189.150   2.7624  358.538   10.231  360.749   13.207  355.220   16.177  189.892   3.4775  188.409   4.2932 1.482773 5.524889 
1 1 1    7   16    2 o  123.486   2.4348  150.327   5.8641  143.068   7.4266  162.347   9.5567  119.590   3.1050  127.382   3.7512 -7.792618 4.869541 
1 1 1    7   16    3 o  288.652   4.0635  837.475   23.143  813.681   35.508  855.047   30.515  285.042   6.2286  292.262   5.2205 -7.219360 8.127019 
1 1 1    7   16    4 o  194.761   3.6719   0.0000   0.0000  ?   ?   379.519   14.303  ?   ?   194.761   3.6719      ?      ? 
1 1 1    7   16    5 o  286.367   4.0383  824.735   22.838  797.376   34.877  845.274   30.218  282.158   6.1803  290.575   5.1996 -8.417145 8.076674 
1 1 1    7   16    6 o  191.202   3.4840  370.307   11.983  355.988   22.356  376.080   14.194  188.532   5.9289  193.871   3.6607 -5.339081 6.967932 
1 1 1    7   16    7 o  164.708   2.5560  271.499   8.2482  271.240   13.046  271.672   10.646  164.633   3.9621  164.784   3.2303 -0.1514130 5.112058 
1 1 1    7   16    8 o  257.540   3.0732  666.150   15.775  625.089   22.792  703.910   21.856  249.884   4.5604  265.197   4.1208 -15.31313 6.146410 
1 1 1    7   16    9 o  422.334   4.9207  1793.44   41.320  1739.91   61.345  1837.90   55.903  416.480   7.3647  428.188   6.5279 -11.70850 9.841344 
1 1 1    7   16   10 o  284.381   3.6889  823.901   19.310  774.373   34.424  846.640   23.325  277.939   6.1927  290.823   4.0103 -12.88412 7.377820 
1 1 1    7   16   11 o  237.271   4.1943  576.055   16.207  544.310   34.857  584.811   18.306  232.838   7.4853  241.704   3.7869 -8.866821 8.388673 
1 1 1    7   16   12 o  149.049   3.0144  208.525   5.8391  241.333   17.457  204.392   6.1960  155.158   5.6257  142.940   2.1673 12.21800 6.028726 
1 1 1    7   16   13 o  138.188   2.2351  193.833   5.2382  186.007   10.691  196.305   6.0088  136.295   3.9222  140.081   2.1448 -3.786240 4.470282 
1 1 1    7   16   14 o  278.847   3.5610  782.229   17.113  774.656   34.380  784.724   19.731  277.752   6.1889  279.941   3.5241 -2.189148 7.121937 
1 1 1    7   16   15 o  165.183   2.3762  265.170   6.2817  286.770   14.307  260.012   6.9917  169.163   4.2288  161.204   2.1686 7.958954 4.752459 
1 1 1    7   16   16 o  331.423   4.2256  1089.74   23.676  1130.61   49.464  1077.60   26.965  334.967   7.3834  327.879   4.1121 7.087799 8.451238 
1 1 1    7   16   17 o  251.972   3.2800  631.717   13.960  646.821   29.117  627.208   15.908  253.694   5.7385  250.250   3.1783 3.444443 6.559903 
1 1 1    7   16   18 f  215.730   3.1844  466.418   13.353  469.621   21.630  464.446   16.973  216.239   5.0014  215.220   3.9431 1.018860 6.368826 
1 1 1    7   16   19 o  118.511   2.7017  137.454   3.9364  145.158   12.265  136.569   4.1562  120.194   5.1021  116.829   1.7788 3.364830 5.403314 
1 1 1    7   16   20 o   40.691   3.3593   15.464   2.0859   18.500   5.1697   14.874   2.2798   42.850   6.0324   38.532   2.9583 4.317963 6.718688 
1 1 1    7   16   21 o   66.903   2.3064   44.086   2.1934   45.997   5.7522   43.761   2.3726   67.679   4.2496   66.127   1.7940 1.551842 4.612786 
1 1 1    7   16   22 o  110.606   2.1237  122.510   4.1239  122.852   8.0819  122.390   4.7951  110.649   3.6520  110.563   2.1685 0.8621216E-01 4.247313 
1 1 1    7   16   23 o   59.222   3.4404   35.574   2.3953   34.972   7.6991   35.639   2.5203   58.784   6.5487   59.661   2.1122 -0.8773003 6.880894 
1 1 1    7   16   24 o   52.665   2.8223   25.901   2.2566   30.976   5.6289   24.930   2.4632   55.445   5.0761   49.885   2.4689 5.560841 5.644654 
1 1 1    7   16   25 o   48.921   3.2132   24.373   2.1341   23.744   5.8032   24.471   2.2950   48.421   5.9924   49.421   2.3218 -0.9995689 6.426452 
1 1 1    7   16   26 o   65.177   2.5233   42.700   2.3437   42.659   6.0579   42.707   2.5416   65.050   4.6563   65.304   1.9459 -0.2537231 5.046603 
1 1 1    7   16   27 o   53.623   3.1137   29.433   2.8494   28.183   5.7502   29.840   3.2805   52.732   5.4523   54.514   3.0088 -1.782089 6.227415 
1 1 1    7   16   28 o   88.667   2.1694   82.781   3.2423   71.949   6.4928   86.380   3.7424   84.493   3.8422   92.841   2.0155 -8.347748 4.338749 
1 1 1    7   16   29 o   75.506   2.4238   62.756   2.9216   48.735   6.0985   66.933   3.3285   69.323   4.3986   81.689   2.0373 -12.36613 4.847510 
1 1 1    7   16   30 f   47.299   3.2903   25.292   2.1696   19.293   5.3288   26.484   2.3754   43.248   6.1607   51.349   2.3130 -8.100628 6.580582 
1 1 1    7   16   31 o   43.998   3.3998   21.028   2.2664   17.999   5.1813   21.744   2.5203   41.551   6.2347   46.444   2.7133 -4.892967 6.799547 
1 1 1    7   16   32 o   68.030   2.3480   46.508   2.3659   47.878   5.8573   46.241   2.5862   68.245   4.2913   67.814   1.9069 0.4314346 4.695912 
1 1 1    7   16   33 o   49.007   4.0455   23.834   2.6278   27.836   7.5648   23.285   2.8023   50.144   7.5431   47.870   2.9270 2.273838 8.091039 
1 1 1    7   16   34 o   27.682   4.7668   8.5640   2.3339   8.5344   4.9323   8.5725   2.6493   26.788   8.3308   28.576   4.6356 -1.787292 9.533637 
1 1 1    7   16   35 f   51.150   4.0228   28.492   3.2119   28.136   7.2387   28.579   3.5840   49.647   7.2902   52.653   3.4034 -3.006859 8.045530 
1 1 1    7   16   36 f   16.159   5.1298   0.2606   2.8609  -1.2936   6.6632   0.6119   3.1678   17.913   8.1997   14.405   6.1665 3.508637 10.25969 
1 1 1    7   16   37 o   22.332   5.8271   5.8453   3.0037   5.9604   7.0341   5.8196   3.3218   22.757   9.4348   21.908   6.8416 0.8491611 11.65425 
1 1 1    7   17    0 o  295.442   5.2955  883.514   27.208  859.437   53.529  891.900   31.593  292.468   9.1711  298.416   5.2972 0.000000 0.000000 
1 1 1    7   17    1 o  183.702   2.4514  337.728   9.0036  342.216   12.631  333.092   12.837  184.944   3.4149  182.459   3.5178 2.485046 4.902705 
1 1 1    7   17    2 o  187.730   3.6549  361.538   11.985  334.886   23.193  371.248   13.999  182.837   6.3426  192.622   3.6338 -9.784821 7.309818 
1 1 1    7   17    3 o  254.715   4.5490  639.711   17.877  666.319   42.326  633.933   19.723  257.738   8.2111  251.693   3.9181 6.045029 9.097943 
1 1 1    7   17    4 o  340.237   6.4444  1167.67   41.586  1144.64   70.788  1179.81   51.389  337.447   10.489  343.028   7.4905 -5.580566 12.88885 
1 1 1    7   17    5 o  234.886   3.6846   0.0000   0.0000  ?   ?   552.088   17.309  ?   ?   234.886   3.6846      ?      ? 
1 1 1    7   17    6 o  222.728   4.0359  502.779   14.282  487.334   31.967  506.631   15.965  220.448   7.2504  225.009   3.5475 -4.561661 8.071762 
1 1 1    7   17    7 o  308.535   4.1537  952.975   24.028  956.272   42.113  951.383   29.258  308.825   6.8183  308.246   4.7459 0.5789490 8.307356 
1 1 1    7   17    8 o  313.431   4.2225  979.924   24.684  997.446   43.850  971.796   29.866  315.349   6.9527  311.513   4.7936 3.835693 8.445041 
1 1 1    7   17    9 o  343.160   4.2943  1200.14   26.008  1138.77   49.840  1223.10   30.489  336.822   7.3986  349.500   4.3618 -12.67789 8.588647 
1 1 1    7   17   10 o  195.034   2.6650  378.395   8.6412  385.121   18.413  376.495   9.7857  196.081   4.6954  193.988   2.5222 2.093018 5.329930 
1 1 1    7   17   11 o   75.779   2.5342   57.318   3.0841   57.762   6.8737   57.206   3.4510   75.940   4.5258   75.619   2.2818 0.3206635 5.068458 
1 1 1    7   17   12 o  255.788   3.4882  656.602   16.660  653.314   29.366  658.163   20.231  255.213   5.7533  256.364   3.9458 -1.151123 6.976342 
1 1 1    7   17   13 o  193.970   2.6454  390.692   9.5699  336.181   16.226  419.770   11.851  183.152   4.4295  204.788   2.8934 -21.63515 5.290784 
1 1 1    7   17   14 o  258.209   3.4276  659.169   15.528  688.384   30.764  649.183   17.987  261.821   5.8751  254.597   3.5324 7.223663 6.855252 
1 1 1    7   17   15 o  221.183   3.9066  474.424   11.289  514.063   32.996  469.169   12.014  225.880   7.3039  216.485   2.7747 9.394974 7.813195 
1 1 1    7   17   16 o  134.154   2.7770  186.369   4.9625  172.463   13.640  188.490   5.3276  131.056   5.2038  137.253   1.9408 -6.196671 5.553924 
1 1 1    7   17   17 o  165.035   2.6182  275.026   8.3823  264.481   13.484  281.667   10.701  162.388   4.1518  167.682   3.1909 -5.294647 5.236375 
1 1 1    7   17   18 o  132.155   2.2326  176.989   5.3325  170.218   9.8715  179.779   6.3365  130.296   3.7881  134.013   2.3641 -3.716446 4.465276 
1 1 1    7   17   19 o   90.632   2.7987   78.005   2.7649   87.798   10.001   77.195   2.8770   93.427   5.3524   87.836   1.6377 5.590561 5.597343 
1 1 1    7   17   20 o  135.195   2.2262  185.360   5.4563  177.990   10.043  188.445   6.4990  133.201   3.7700  137.189   2.3686 -3.988266 4.452364 
1 1 1    7   17   21 o  151.249   2.3168  221.828   5.8364  243.164   12.623  216.026   6.5823  155.613   4.0558  146.885   2.2406 8.728455 4.633587 
1 1 1    7   17   22 o   89.220   2.2619   80.862   3.3531   77.977   7.0516   81.705   3.8115   88.107   4.0017   90.334   2.1097 -2.227539 4.523800 
1 1 1    7   17   23 o  116.059   2.1322  136.229   3.8569  133.158   8.8698  136.945   4.2831  115.150   3.8514  116.967   1.8309 -1.817039 4.264451 
1 1 1    7   17   24 o   59.098   2.7053   32.750   2.1535   38.379   6.1865   31.974   2.2971   61.689   5.0142   56.506   2.0326 5.183002 5.410543 
1 1 1    7   17   25 o   29.628   4.7705   8.9757   2.1590   9.0129   5.4609   8.9688   2.3505   29.389   8.6917   29.866   3.9351 -0.4767075 9.541042 
1 1 1    7   17   26 o   76.549   2.2992   61.130   2.6474   55.454   6.2444   62.374   2.9231   74.180   4.2089   78.918   1.8520 -4.737503 4.598371 
1 1 1    7   17   27 o  123.198   2.1814  157.343   4.6899  142.431   9.0252  162.859   5.4892  118.925   3.7945  127.471   2.1531 -8.546516 4.362820 
1 1 1    7   17   28 o   93.903   2.2709   85.235   3.6298   95.550   7.6444   82.232   4.1245   97.273   3.9294   90.533   2.2779 6.740189 4.541872 
1 1 1    7   17   29 o   72.060   3.3032   56.539   3.2828   47.563   8.4025   58.156   3.5662   68.014   6.1770   76.106   2.3429 -8.091484 6.606439 
1 1 1    7   17   30 o   50.382   2.9794   25.656   2.2877   26.111   5.4481   25.559   2.5207   50.366   5.4086   50.398   2.5008 -0.3237152E-01 5.958745 
1 1 1    7   17   31 o   49.265   4.6738   28.717   2.4889   22.464   7.7503   29.436   2.6281   44.483   9.0260   54.047   2.4312 -9.564339 9.347687 
1 1 1    7   17   32 o   43.782   3.1228   18.289   2.2198   22.472   5.0752   17.299   2.4684   46.273   5.4840   41.290   2.9891 4.983086 6.245689 
1 1 1    7   17   33 o   62.425   3.6380   43.955   3.0376   36.827   7.9485   45.174   3.2872   58.039   6.8476   66.811   2.4600 -8.771996 7.276077 
1 1 1    7   17   34 o   76.782   2.3149   59.009   3.0798   63.584   6.2408   57.536   3.5410   78.222   3.9892   75.342   2.3499 2.879936 4.629893 
1 1 1    7   17   35 o   47.982   4.7276   26.907   3.7324   24.606   7.2771   27.728   4.3479   44.676   8.4519   51.288   4.2386 -6.612648 9.455202 
1 1 1    7   17   36 o   20.228   5.8397   2.7310   2.9135   7.5201   7.1108   1.7647   3.1939   24.668   9.7535   15.787   6.4249 8.881041 11.67947 
1 1 1    7   17   37 o   20.274   6.0851   2.8628   3.8072   7.6544   7.5073   1.2037   4.4174   24.009   9.8237   16.538   7.1841 7.470850 12.17030 
1 1 1    7   18    0 o  110.472   3.1291  121.885   4.9981  123.864   12.668  121.520   5.4394  110.801   5.7492  110.144   2.4720 0.000000 0.000000 
1 1 1    7   18    1 o  178.831   2.0906  319.910   7.4766  322.866   10.664  317.053   10.485  179.643   2.9682  178.018   2.9449 1.623993 4.181231 
1 1 1    7   18    2 o  247.376   3.4175  610.380   15.711  619.066   28.078  606.422   18.956  248.595   5.6473  246.157   3.8503 2.437729 6.834993 
1 1 1    7   18    3 o  200.168   3.7331  403.881   11.764  397.106   26.749  405.506   13.099  199.024   6.7200  201.312   3.2534 -2.288422 7.466109 
1 1 1    7   18    4 o  237.122   4.3417   0.0000   0.0000  ?   ?   562.886   20.590  ?   ?   237.122   4.3417      ?      ? 
1 1 1    7   18    5 o   74.181   2.6024   62.558   3.1202   42.216   6.1429   69.631   3.6222   64.929   4.7305   83.433   2.1707 -18.50415 5.204778 
1 1 1    7   18    6 o  167.917   2.5959  273.267   7.6783  301.136   15.312  263.905   8.8747  173.423   4.4146  162.412   2.7322 11.01077 5.191705 
1 1 1    7   18    7 o  224.508   3.1667  494.720   12.915  528.669   24.327  481.395   15.241  229.702   5.2953  219.314   3.4746 10.38760 6.333445 
1 1 1    7   18    8 o  321.600   4.5493  1042.03   28.818  1010.41   44.448  1064.96   37.851  317.280   7.0046  325.920   5.8068 -8.640350 9.098515 
1 1 1    7   18    9 o  154.548   2.5974  242.453   7.8794  218.815   12.015  260.288   10.437  147.828   4.0640  161.268   3.2359 -13.44009 5.194893 
1 1 1    7   18   10 o  153.652   2.2826  249.309   6.0943  209.631   11.568  264.550   7.1699  144.688   3.9977  162.616   2.2045 -17.92851 4.565292 
1 1 1    7   18   11 o  161.570   2.9912   0.0000   0.0000  ?   ?   261.289   9.6657  ?   ?   161.570   2.9912      ?      ? 
1 1 1    7   18   12 o  171.596   2.6969  286.159   8.6531  319.475   15.618  271.402   10.394  178.543   4.3737  164.649   3.1565 13.89415 5.393782 
1 1 1    7   18   13 o  191.740   2.5996  371.462   8.4750  362.222   17.302  374.379   9.7211  190.070   4.5514  193.411   2.5131 -3.341049 5.199114 
1 1 1    7   18   14 o  263.059   3.6252  679.818   17.370  730.397   32.600  659.766   20.526  269.553   6.0471  256.565   4.0002 12.98801 7.250444 
1 1 1    7   18   15 o   68.366   2.4443   50.067   2.4011   42.251   5.8834   51.629   2.6301   64.898   4.5328   71.834   1.8307 -6.936638 4.888510 
1 1 1    7   18   16 o  122.088   2.0592  144.377   3.8409  156.956   9.3049  141.793   4.2170  125.132   3.7180  119.045   1.7712 6.087486 4.118341 
1 1 1    7   18   17 o   86.768   2.0895   73.495   2.5660   78.144   6.7975   72.722   2.7710   88.279   3.8500   85.257   1.6251 3.022102 4.178962 
1 1 1    7   18   18 o   78.762   2.3465   67.740   2.7816   53.863   6.3266   71.065   3.0970   73.253   4.3183   84.271   1.8375 -11.01836 4.693003 
1 1 1    7   18   19 o   75.631   2.2230   61.476   2.3960   51.523   5.9183   63.427   2.6203   71.645   4.1303   79.618   1.6456 -7.972839 4.446044 
1 1 1    7   18   20 o   77.018   2.9753   59.243   2.4828   59.988   8.8054   59.179   2.5878   77.135   5.7078   76.901   1.6826 0.2347717 5.950587 
1 1 1    7   18   21 o  100.438   2.7307   97.997   3.4825  105.639   10.506   97.054   3.6912  102.408   5.1296   98.468   1.8743 3.940331 5.461350 
1 1 1    7   18   22 o  132.059   2.9586  162.944   5.4199  192.926   15.072  158.491   5.8084  138.320   5.4483  125.799   2.3086 12.52104 5.917215 
1 1 1    7   18   23 o   91.656   2.2013   84.157   2.9567   84.434   7.3974   84.105   3.2256   91.648   4.0358   91.663   1.7595 -0.1493073E-01 4.402660 
1 1 1    7   18   24 o   31.214   4.8446   9.6244   2.1451   10.649   5.9097   9.4688   2.3021   31.734   8.9341   30.695   3.7499 1.038605 9.689208 
1 1 1    7   18   25 o   89.547   2.2759   77.255   3.1413   85.748   7.5566   75.481   3.4539   92.285   4.0942   86.810   1.9894 5.475647 4.551881 
1 1 1    7   18   26 o   44.355   3.7598   20.125   2.0605   19.678   6.2397   20.180   2.1829   43.849   7.1151   44.861   2.4330 -1.012184 7.519553 
1 1 1    7   18   27 o  115.600   2.2004  138.289   4.0519  127.833   8.9188  141.008   4.5483  112.574   3.9613  118.626   1.9171 -6.052086 4.400838 
1 1 1    7   18   28 f  170.472   3.4640  297.535   9.0017  292.746   21.249  298.583   9.9375  168.671   6.2990  172.273   2.8842 -3.601883 6.927970 
1 1 1    7   18   29 o   46.782   3.5621   24.563   2.3038   19.355   5.7596   25.554   2.5137   43.151   6.6738   50.413   2.4931 -7.262119 7.124287 
1 1 1    7   18   30 o  106.293   2.1317  111.576   3.7223  118.695   8.1358  109.691   4.1861  108.088   3.7635  104.498   2.0030 3.590134 4.263333 
1 1 1    7   18   31 o   37.833   3.7828   15.121   2.0024   15.132   5.0077   15.119   2.1846   37.021   7.0177   38.644   2.8266 -1.622700 7.565572 
1 1 1    7   18   32 o   48.510   2.9820   23.581   2.3382   25.639   5.2259   23.066   2.6145   49.333   5.2966   47.687   2.7413 1.646801 5.963940 
1 1 1    7   18   33 o   19.359   5.6114   2.4792   2.4741   3.7568   7.1620   2.3061   2.6365   22.601   9.4543   16.118   6.0470 6.482794 11.22277 
1 1 1    7   18   34 o   36.021   5.3020   12.961   2.7566   18.832   7.3858   12.011   2.9713   38.245   9.6500   33.798   4.3956 4.446510 10.60401 
1 1 1    7   18   35 o   32.098   5.6566   13.345   3.4425   10.916   6.8678   14.160   3.9783   28.307   9.8625   35.889   5.5426 -7.581852 11.31326 
1 1 1    7   18   36 o   25.471   5.8823   8.1786   3.0239   8.3514   7.3027   8.1428   3.3221   24.863   9.8671   26.080   6.4067 -1.217600 11.76460 
1 1 1    7   19    0 o   50.744   6.2757   29.122   2.7357   26.736   10.065   29.312   2.8427   47.548   12.269   53.940   2.6487 0.000000 0.000000 
1 1 1    7   19    1 o  155.352   2.6317  240.980   7.8658  243.695   13.083  239.443   9.8435  156.017   4.1928  154.688   3.1817 1.329224 5.263377 
1 1 1    7   19    2 o   97.188   2.4611   92.271   3.7758   98.242   8.7263   90.896   4.1882   99.053   4.4049   95.324   2.1968 3.728935 4.922275 
1 1 1    7   19    3 o  118.644   3.2139  143.269   5.2463  137.804   14.023  144.158   5.6570  117.245   5.9804  120.043   2.3563 -2.798012 6.427833 
1 1 1    7   19    4 o  278.653   5.4185  775.028   28.178  792.932   50.051  766.719   34.094  280.787   8.9126  276.518   6.1649 4.268982 10.83694 
1 1 1    7   19    5 o  104.494   2.3626  101.325   3.9318  122.757   9.2485   96.597   4.3438  110.723   4.1764   98.266   2.2102 12.45755 4.725199 
1 1 1    7   19    6 o  149.831   2.4541  218.093   6.4108  238.236   12.963  211.572   7.3759  154.243   4.2023  145.419   2.5361 8.824326 4.908224 
1 1 1    7   19    7 o  197.225   3.0136  389.694   11.541  388.906   18.705  390.178   14.666  197.030   4.7466  197.421   3.7144 -0.3907166 6.027208 
1 1 1    7   19    8 o  139.106   2.4884  193.523   6.5978  194.334   11.186  193.091   8.1704  139.307   4.0148  138.906   2.9410 0.4017487 4.976761 
1 1 1    7   19    9 o  244.597   3.3627  606.895   15.673  575.150   26.181  624.625   19.566  239.462   5.4667  249.732   3.9175 -10.26981 6.725418 
1 1 1    7   19   10 o  180.604   2.8224  328.989   9.9825  315.327   15.631  338.398   12.972  177.380   4.4061  183.827   3.5284 -6.446701 5.644785 
1 1 1    7   19   11 o  246.835   3.8978  591.306   18.693  695.739   31.187  532.750   23.353  263.213   5.9244  230.458   5.0667 32.75505 7.795521 
1 1 1    7   19   12 o  190.870   2.7498  366.608   9.7676  360.840   17.278  369.317   11.841  189.688   4.5544  192.051   3.0828 -2.362778 5.499697 
1 1 1    7   19   13 o  115.008   2.0517  132.583   3.6487  132.193   8.5228  132.671   4.0374  114.860   3.7101  115.157   1.7530 -0.2971268 4.103388 
1 1 1    7   19   14 o  127.634   2.7314  160.602   4.3616  166.772   13.269  159.854   4.6183  128.867   5.1482  126.400   1.8268 2.467575 5.462766 
1 1 1    7   19   15 o  107.354   2.1453  116.930   3.9546  112.518   7.9310  118.390   4.5622  105.944   3.7430  108.765   2.0973 -2.821243 4.290546 
1 1 1    7   19   16 o   90.151   2.0417   79.812   2.6560   83.704   6.8498   79.123   2.8814   91.372   3.7483   88.929   1.6200 2.442253 4.083424 
1 1 1    7   19   17 o   78.925   2.2385   64.325   2.4430   59.803   6.4333   65.087   2.6408   77.195   4.1669   80.654   1.6371 -3.459145 4.476957 
1 1 1    7   19   18 o  210.449   2.7222   0.0000   0.0000  ?   ?   443.614   11.458  ?   ?   210.449   2.7222      ?      ? 
1 1 1    7   19   19 o   72.336   2.4106   52.757   2.7782   52.018   6.2208   52.940   3.1051   71.954   4.3227   72.718   2.1350 -0.7639694 4.821236 
1 1 1    7   19   20 o   54.772   2.9773   31.024   2.0556   29.020   6.0336   31.287   2.1864   53.638   5.6244   55.906   1.9555 -2.268223 5.954674 
1 1 1    7   19   21 o   94.817   2.2215   92.882   3.0881   86.161   7.5692   94.225   3.3824   92.606   4.0868   97.028   1.7430 -4.422005 4.442946 
1 1 1    7   19   22 o  109.930   2.2092  119.633   3.8524  123.824   8.7811  118.635   4.2870  111.006   3.9553  108.854   1.9691 2.151894 4.418330 
1 1 1    7   19   23 o   73.183   2.5962   52.438   2.4859   55.662   7.2166   52.004   2.6479   74.296   4.8566   72.071   1.8370 2.225327 5.192469 
1 1 1    7   19   24 o   58.754   2.9579   33.059   2.2078   37.006   6.7120   32.580   2.3379   60.475   5.5494   57.033   2.0496 3.442482 5.915828 
1 1 1    7   19   25 o   94.034   3.3773   89.559   3.2895   89.077   12.169   89.597   3.4167   93.482   6.5087   94.585   1.8062 -1.102722 6.754638 
1 1 1    7   19   26 o   37.596   6.1658   14.063   2.4007   15.539   10.001   13.973   2.4730   37.919   11.877   37.273   3.3174 0.6465416 12.33156 
1 1 1    7   19   27 o  124.908   2.2170  159.711   4.4298  152.781   9.7797  161.500   4.9687  122.907   3.9785  126.908   1.9576 -4.000565 4.434018 
1 1 1    7   19   28 o   94.649   3.0566   98.491   3.7248   81.084   10.276  101.124   3.9965   88.893   5.7801  100.405   1.9902 -11.51255 6.113134 
1 1 1    7   19   29 o   83.653   2.2816   68.329   2.9351   74.588   7.0425   67.013   3.2289   85.611   4.1131   81.695   1.9762 3.916039 4.563215 
1 1 1    7   19   30 o   62.030   2.4773   39.058   2.2860   39.253   5.5945   39.019   2.5046   61.771   4.5284   62.290   2.0105 -0.5181313 4.954586 
1 1 1    7   19   31 o   60.678   2.5812   36.695   2.2383   39.049   5.8273   36.288   2.4242   61.324   4.7512   60.032   2.0191 1.291805 5.162470 
1 1 1    7   19   32 o   51.192   2.9913   25.603   2.5161   30.029   5.5973   24.482   2.8167   53.316   5.2492   49.068   2.8702 4.248272 5.982635 
1 1 1    7   19   33 o   34.432   5.4880   13.744   2.5306   13.806   7.5456   13.736   2.6861   32.412   10.339   36.452   3.6844 -4.040131 10.97607 
1 1 1    7   19   34 o   23.009   5.9730   4.9098   2.7764   9.1507   7.2067   4.1706   3.0087   26.642   9.9973   19.375   6.5393 7.266932 11.94607 
1 1 1    7   19   35 o   18.684   5.7383   1.0585   3.3242   5.2532   7.1492  -0.0986   3.7548   22.702   9.4679   14.666   6.4864 8.035810 11.47668 
1 1 1    7   19   36 o   19.777   5.2475   4.6282   2.9387  -2.5873   7.1492   6.0953   3.2236   17.216   8.0839   22.338   6.6931 -5.121912 10.49509 
1 1 1    7   20    0 f  104.977   3.1718  110.451   4.7909  111.522   12.182  110.255   5.2108  105.052   5.8358  104.902   2.4868 0.000000 0.000000 
1 1 1    7   20    1 o  252.470   3.6803  639.407   18.174  635.655   28.845  641.877   23.404  251.799   5.7278  253.141   4.6228 -1.342453 7.360578 
1 1 1    7   20    2 o  271.575   4.9931  733.307   22.999  753.925   47.729  727.072   26.247  273.759   8.7174  269.391   4.8715 4.368225 9.986231 
1 1 1    7   20    3 o  198.594   3.9156  376.477   12.218  426.393   28.814  365.535   13.491  206.093   6.9906  191.095   3.5298 14.99757 7.831196 
1 1 1    7   20    4 o  313.549   4.2305  983.107   24.791  994.117   43.796  977.916   30.073  314.676   6.9589  312.422   4.8128 2.253845 8.461070 
1 1 1    7   20    5 o  178.126   2.8292  317.168   9.7217  319.847   16.057  315.617   12.215  178.687   4.4929  177.565   3.4396 1.121475 5.658413 
1 1 1    7   20    6 o  182.427   2.8695  335.437   10.241  322.757   16.102  344.052   13.272  179.482   4.4856  185.373   3.5798 -5.891098 5.738954 
1 1 1    7   20    7 o  150.728   2.4433  230.591   6.7409  219.688   12.182  235.403   8.0929  148.085   4.1131  153.371   2.6383 -5.286804 4.886592 
1 1 1    7   20    8 o  210.438   3.1344  447.600   13.024  416.922   19.664  471.574   17.384  203.917   4.8217  216.960   4.0062 -13.04239 6.268806 
1 1 1    7   20    9 o  107.488   2.2816  121.270   4.3522  103.287   8.0226  128.770   5.1809  101.535   3.9507  113.441   2.2835 -11.90610 4.563134 
1 1 1    7   20   10 o  107.302   2.2707  110.143   4.2768  126.112   8.6474  104.972   4.9207  112.188   3.8540  102.416   2.4023 9.771744 4.541375 
1 1 1    7   20   11 o  199.453   3.0048  392.042   11.405  420.694   19.700  377.600   13.987  204.768   4.8104  194.138   3.6023 10.62952 6.009661 
1 1 1    7   20   12 o  130.872   2.2245  170.820   5.1120  173.019   10.042  170.051   5.9391  131.391   3.8216  130.352   2.2781 1.038452 4.449075 
1 1 1    7   20   13 o  110.128   2.0633  130.375   3.9974  101.935   7.2768  142.667   4.7839  100.852   3.6076  119.403   2.0033 -18.55054 4.126507 
1 1 1    7   20   14 o  123.793   2.1041  161.600   4.2434  139.557   8.9049  168.076   4.8266  117.983   3.7738  129.604   1.8620 -11.62070 4.208204 
1 1 1    7   20   15 o  185.714   2.6964  346.833   9.2739  343.209   16.574  348.485   11.190  184.909   4.4817  186.520   2.9996 -1.610184 5.392847 
1 1 1    7   20   16 o   94.649   2.0940   90.600   2.8844   88.506   7.2322   90.996   3.1454   93.933   3.8497   95.365   1.6491 -1.432106 4.188018 
1 1 1    7   20   17 o  151.907   2.3936  229.356   6.5551  235.977   12.392  226.784   7.7242  153.333   4.0410  150.482   2.5665 2.851501 4.787112 
1 1 1    7   20   18 o   61.955   2.3933   36.364   2.0719   41.548   5.6679   35.564   2.2260   64.300   4.4074   59.609   1.8671 4.690960 4.786543 
1 1 1    7   20   19 o   56.747   3.1219   34.772   2.4094   29.166   6.2887   35.737   2.6085   53.753   5.8497   59.741   2.1831 -5.988274 6.243781 
1 1 1    7   20   20 o   31.069   4.7870   10.748   1.9320   8.5585   5.8261   11.018   2.0478   28.989   9.0621   33.150   3.0888 -4.160805 9.574039 
1 1 1    7   20   21 o   51.987   4.3717   26.703   2.4289   28.117   8.8054   26.586   2.5270   52.461   8.3924   51.514   2.4527 0.9461937 8.743450 
1 1 1    7   20   22 o   91.963   2.3812   83.308   3.5199   87.636   7.9133   82.240   3.9300   93.316   4.2400   90.611   2.1686 2.705666 4.762432 
1 1 1    7   20   23 o   78.061   3.4066   58.065   2.7153   65.545   10.532   57.532   2.8103   80.320   6.5562   75.802   1.8538 4.518723 6.813239 
1 1 1    7   20   24 o  126.895   2.2257  161.810   4.4297  161.631   10.155  161.852   4.9228  126.676   4.0082  127.114   1.9364 -0.4378891 4.451380 
1 1 1    7   20   25 o   79.130   2.4709   62.677   2.6774   63.453   7.2799   62.555   2.8791   79.234   4.5939   79.025   1.8217 0.2089996 4.941897 
1 1 1    7   20   26 o   83.712   2.4311   64.624   2.9653   79.746   7.8360   62.097   3.2035   88.731   4.4156   78.694   2.0354 10.03717 4.862153 
1 1 1    7   20   27 o   44.072   3.8149   18.681   2.0534   21.368   6.5314   18.387   2.1631   45.365   7.1987   42.779   2.5283 2.586525 7.629807 
1 1 1    7   20   28 o   62.233   2.6537   40.347   2.3154   37.743   5.9844   40.806   2.5109   60.710   4.9287   63.757   1.9691 -3.047028 5.307458 
1 1 1    7   20   29 o   26.586   4.7982   8.2392   2.1220   5.4595   5.4696   8.7318   2.3024   23.902   8.7535   29.270   3.9330 -5.368309 9.596445 
1 1 1    7   20   30 o   38.422   5.1364   15.847   2.1095   16.735   7.5073   15.771   2.1981   37.377   9.8882   39.468   2.7846 -2.090984 10.27283 
1 1 1    7   20   31 o   33.096   5.3840   13.552   2.3695   10.219   7.3794   13.936   2.5020   29.272   10.221   36.920   3.3885 -7.647846 10.76794 
1 1 1    7   20   32 o   36.961   4.2905   13.904   2.4474   17.074   5.6761   13.181   2.7125   38.230   7.6939   35.692   3.7998 2.538067 8.581084 
1 1 1    7   20   33 o   37.267   3.5725   0.0000   0.0000  ?   ?    14.377   2.6628  ?   ?    37.267   3.5725      ?      ? 
1 1 1    7   20   34 o   19.651   5.7287   3.2027   2.6957   2.7414   8.0380   3.2612   2.8614   21.638   9.5403   17.664   6.3447 3.974030 11.45741 
1 1 1    7   20   35 f   22.629   6.0574   6.1271   3.4059   5.9086   7.4561   6.1847   3.8286   22.867   9.6100   22.391   7.3767 0.4760609 12.11482 
1 1 1    7   21    0 o  132.123   3.3445  173.313   7.6794  179.753   15.328  171.155   8.8733  133.590   5.7600  130.656   3.4008 0.000000 0.000000 
1 1 1    7   21    1 o  138.428   3.2506  198.057   7.6148  180.712   15.379  203.691   8.7646  134.205   5.7297  142.652   3.0720 -8.447067 6.501287 
1 1 1    7   21    2 o  126.016   3.0920  145.218   5.1377  178.346   15.309  141.013   5.4541  133.317   5.7415  118.716   2.2971 14.60065 6.183961 
1 1 1    7   21    3 o  218.868   3.0934  485.069   12.770  464.625   21.855  495.666   15.735  215.252   5.0767  222.485   3.5362 -7.233429 6.186859 
1 1 1    7   21    4 o  293.187   4.1976  861.547   24.000  869.384   38.554  856.588   30.667  294.148   6.5534  292.226   5.2472 1.922150 8.395284 
1 1 1    7   21    5 o  135.850   2.3492  185.612   5.7033  182.944   10.824  186.638   6.7104  135.133   4.0049  136.568   2.4568 -1.435608 4.698407 
1 1 1    7   21    6 o  137.196   2.3443  192.960   5.8618  177.396   10.569  199.875   7.0447  133.066   3.9712  141.325   2.4924 -8.259155 4.688569 
1 1 1    7   21    7 o  112.173   2.2661  124.478   4.2872  128.815   8.9879  123.201   4.8778  113.384   3.9635  110.962   2.1980 2.422012 4.532122 
1 1 1    7   21    8 o  109.472   2.3739  121.539   4.8744  115.606   8.4188  124.530   5.9784  107.407   3.9191  111.538   2.6800 -4.131393 4.747851 
1 1 1    7   21    9 o  157.018   2.4643  239.976   6.8158  261.801   13.560  232.598   7.8842  161.598   4.1956  152.438   2.5860 9.159515 4.928526 
1 1 1    7   21   10 o  130.986   3.8949  171.964   10.203  171.964   10.203  ?   ?   130.986   3.8949  ?   ?       ?      ? 
1 1 1    7   21   11 o  155.098   2.5345  242.295   7.5594  236.500   12.472  245.659   9.5041  153.578   4.0606  156.617   3.0342 -3.038925 5.068964 
1 1 1    7   21   12 o  156.711   2.4374  244.289   6.8973  250.311   12.993  241.926   8.1388  157.976   4.1123  155.446   2.6179 2.530579 4.874852 
1 1 1    7   21   13 o   86.523   3.1774   87.894   3.3475   59.956   9.3745   91.977   3.5838   77.171   6.0738   95.874   1.8690 -18.70305 6.354900 
1 1 1    7   21   14 o   58.302   2.8892   38.492   2.1057   28.717   5.8726   39.934   2.2556   53.429   5.4957   63.174   1.7853 -9.744473 5.778367 
1 1 1    7   21   15 o  129.968   2.1894  164.493   4.6636  177.647   10.280  161.084   5.2331  133.075   3.8626  126.862   2.0625 6.212692 4.378759 
1 1 1    7   21   16 o  109.938   2.1271  123.215   3.7923  117.542   8.2243  124.746   4.2738  108.233   3.7994  111.642   1.9141 -3.408707 4.254252 
1 1 1    7   21   17 o  117.455   2.1802  141.956   4.2348  131.773   8.8764  144.956   4.8186  114.574   3.8736  120.337   2.0021 -5.762268 4.360445 
1 1 1    7   21   18 f  100.247   3.1413  104.947   4.1278   95.919   11.510  106.279   4.4219   97.467   5.9047  103.026   2.1460 -5.558853 6.282599 
1 1 1    7   21   19 o   99.254   2.3177   98.635   3.5204   99.083   8.3448   98.538   3.8828   99.294   4.2020   99.213   1.9568 0.8133698E-01 4.635314 
1 1 1    7   21   20 o   45.321   5.7713   21.968   2.1657   20.623   9.9500   22.035   2.2189   43.741   11.298   46.901   2.3655 -3.159801 11.54269 
1 1 1    7   21   21 o  123.934   2.2440  156.849   4.6800  149.128   9.6303  159.236   5.3549  121.780   3.9539  126.088   2.1235 -4.307625 4.488079 
1 1 1    7   21   22 o  111.742   2.4621  129.544   5.1079  113.794   8.7868  137.583   6.2774  106.342   4.1314  117.142   2.6794 -10.79971 4.924207 
1 1 1    7   21   23 o   94.373   2.2996   88.331   3.3410   91.300   7.9117   87.687   3.6857   95.185   4.1560   93.560   1.9697 1.624268 4.599110 
1 1 1    7   21   24 o   54.768   3.1187   29.843   2.2452   30.874   6.4320   29.701   2.3959   55.103   5.8363   54.433   2.2007 0.6702118 6.237428 
1 1 1    7   21   25 o  107.238   2.3407  116.173   4.2423  115.007   8.7607  116.530   4.8488  106.694   4.1056  107.783   2.2493 -1.089142 4.681350 
1 1 1    7   21   26 o  110.673   2.2758  123.390   4.0298  123.439   8.9958  123.378   4.5074  110.438   4.0728  110.909   2.0320 -0.4706955 4.551543 
1 1 1    7   21   27 o   50.464   3.1992   25.965   2.3220   25.915   5.9091   25.974   2.5252   50.107   5.8964   50.820   2.4844 -0.7128525 6.398446 
1 1 1    7   21   28 o   81.334   2.4482   65.540   2.7482   69.190   7.4634   64.967   2.9559   82.221   4.5386   80.448   1.8371 1.773628 4.896338 
1 1 1    7   21   29 o   23.407   5.1579   5.5318   2.2535   6.4033   5.2994   5.3394   2.4899   24.660   8.6566   22.154   5.6107 2.505621 10.31590 
1 1 1    7   21   30 o   38.687   3.9987   15.483   2.0494   16.844   5.5635   15.269   2.2044   38.589   7.4753   38.785   2.8419 -0.1952667 7.997321 
1 1 1    7   21   31 o   53.645   3.0373   30.990   2.4435   28.324   5.7346   31.582   2.7009   51.457   5.5722   55.832   2.4188 -4.374924 6.074556 
1 1 1    7   21   32 o   21.718   5.2648   2.8464   2.5966   10.598   5.4200   0.5376   2.9581   29.325   8.6549   14.111   5.9972 15.21362 10.52962 
1 1 1    7   21   33 o   25.733   5.3529   0.0000   0.0000  ?   ?    7.4352   2.6637  ?   ?    25.733   5.3529      ?      ? 
1 1 1    7   21   34 o   42.412   5.5965   23.856   3.1585   19.478   8.1979   24.619   3.4227   36.289   10.623   48.535   3.5260 -12.24582 11.19298 
1 1 1    7   21   35 o   24.482   5.6592   8.7215   3.4695   1.7086   7.9613   10.366   3.8549   19.950   9.0765   29.015   6.7618 -9.064899 11.31835 
1 1 1    7   22    0 o  123.414   2.6007   0.0000   0.0000  ?   ?   152.577   6.4130  ?   ?   123.414   2.6007 0.000000 0.000000 
1 1 1    7   22    1 o  193.504   3.7789  380.236   12.648  366.795   25.099  384.811   14.644  191.011   6.5700  195.997   3.7357 -4.986374 7.557836 
1 1 1    7   22    2 o  258.013   3.5386  672.216   17.246  654.207   29.549  681.520   21.238  255.238   5.7885  260.788   4.0719 -5.549850 7.077243 
1 1 1    7   22    3 o  252.333   3.4835  636.827   16.359  643.895   29.127  633.570   19.773  253.209   5.7516  251.457   3.9316 1.752625 6.966980 
1 1 1    7   22    4 o  121.582   2.3596  135.960   4.8907  171.682   10.545  126.170   5.5204  130.884   4.0284  112.280   2.4583 18.60469 4.719243 
1 1 1    7   22    5 o  192.143   2.8045  366.088   9.8383  379.587   18.242  360.551   11.683  194.531   4.6887  189.756   3.0784 4.774551 5.608971 
1 1 1    7   22    6 o  239.431   3.3155  581.940   15.108  552.208   25.310  598.399   18.831  234.500   5.3966  244.361   3.8532 -9.860794 6.631016 
1 1 1    7   22    7 o   77.888   2.5488   61.069   3.0464   60.333   7.1683   61.231   3.3654   77.552   4.6216   78.223   2.1511 -0.6708984 5.097667 
1 1 1    7   22    8 o  118.615   2.2275  137.867   4.5530  146.932   9.3160  135.022   5.2188  121.077   3.8471  116.154   2.2465 4.923347 4.455028 
1 1 1    7   22    9 o  118.390   2.4360  140.008   5.5670  142.077   9.1940  138.810   6.9951  119.049   3.8614  117.731   2.9708 1.317337 4.871970 
1 1 1    7   22   10 f   93.422   2.5168   88.062   4.5054   85.374   7.4811   89.592   5.6436   92.264   4.0542   94.579   2.9836 -2.314705 5.033678 
1 1 1    7   22   11 o  114.527   2.2934  125.872   4.6911  143.775   9.2218  119.621   5.4488  119.744   3.8506  109.310   2.4924 10.43465 4.586847 
1 1 1    7   22   12 o  140.958   3.0385  197.977   6.3106  201.494   15.737  197.303   6.8887  141.532   5.5596  140.384   2.4535 1.147903 6.076901 
1 1 1    7   22   13 o   75.038   2.5173   61.053   2.7265   49.942   6.5849   63.353   2.9954   70.510   4.6694   79.565   1.8823 -9.054688 5.034568 
1 1 1    7   22   14 o  110.057   2.3176  122.759   4.7553  117.629   8.3244  125.244   5.7937  108.283   3.8438  111.830   2.5904 -3.547981 4.635223 
1 1 1    7   22   15 o  101.353   2.1507   99.998   3.1704  107.327   8.1411   98.688   3.4421  103.400   3.9367   99.305   1.7331 4.095657 4.301308 
1 1 1    7   22   16 o  101.421   2.2664  103.039   3.8492  103.311   8.0864  102.959   4.3768  101.435   3.9860  101.408   2.1580 0.2660370E-01 4.532721 
1 1 1    7   22   17 o  204.729   3.8076  414.952   10.938  433.363   29.096  411.922   11.804  206.740   7.0367  202.717   2.9114 4.022690 7.615235 
1 1 1    7   22   18 o   88.036   3.2556   77.549   3.0058   78.462   11.037   77.476   3.1239   88.092   6.2646   87.981   1.7753 0.1104507 6.511265 
1 1 1    7   22   19 o   71.213   2.7678   49.378   2.5022   53.037   7.5426   48.926   2.6524   72.520   5.2004   69.907   1.8971 2.612198 5.535629 
1 1 1    7   22   20 o   62.128   4.2858   40.703   2.7783   37.229   9.9692   40.995   2.8929   60.287   8.2681   63.969   2.2611 -3.681969 8.571694 
1 1 1    7   22   21 o   61.985   2.9024   31.216   2.5904   50.439   7.3375   28.479   2.7687   70.671   5.1913   53.300   2.5973 17.37114 5.804760 
1 1 1    7   22   22 o   47.687   3.9043   24.840   2.3048   20.799   6.6844   25.385   2.4554   45.058   7.4176   50.317   2.4399 -5.259300 7.808609 
1 1 1    7   22   23 o   88.395   2.3238   75.505   3.1245   83.316   7.6317   73.932   3.4246   90.889   4.1984   85.901   1.9934 4.988670 4.647572 
1 1 1    7   22   24 o   83.320   2.4119   71.358   3.1029   67.585   7.1560   72.231   3.4434   81.753   4.3766   84.887   2.0282 -3.133644 4.823719 
1 1 1    7   22   25 o   85.314   2.4252   71.437   2.8609   76.187   7.7835   70.695   3.0762   86.650   4.4913   83.977   1.8316 2.672890 4.850419 
1 1 1    7   22   26 o   49.527   3.2989   21.783   2.1384   29.564   6.5416   20.852   2.2627   53.512   6.1123   45.542   2.4841 7.969475 6.597799 
1 1 1    7   22   27 o   23.746   5.1278   6.6345   2.1885  -2.9486   8.2810   7.3540   2.2692   20.633   9.3452   26.859   4.2243 -6.226257 10.25560 
1 1 1    7   22   28 o   37.044   4.5016   14.758   2.1688   14.747   5.9954   14.760   2.3264   35.928   8.4716   38.160   3.0482 -2.232189 9.003294 
1 1 1    7   22   29 o   33.649   4.6746   14.118   2.2312   9.7380   5.5377   14.966   2.4378   28.946   8.7925   38.352   3.1782 -9.406059 9.349262 
1 1 1    7   22   30 o   40.495   3.8061   16.007   2.3259   19.600   5.8085   15.321   2.5382   42.272   6.8703   38.717   3.2779 3.554592 7.612257 
1 1 1    7   22   31 o   27.888   4.9872   8.3532   2.2326   9.5554   5.6747   8.1331   2.4284   27.903   8.9728   27.873   4.3563 0.3030014E-01 9.974425 
1 1 1    7   22   32 o   41.057   5.0296   14.817   2.6137   27.241   8.2938   13.447   2.7540   46.220   9.2989   35.893   3.8364 10.32692 10.05920 
1 1 1    7   22   33 o   38.750   3.6729   0.0000   0.0000  ?   ?    15.678   2.8465  ?   ?    38.750   3.6729      ?      ? 
1 1 1    7   22   34 o   22.627   5.6896   6.4827   2.9736   2.8456   7.9549   7.0735   3.2061   21.014   9.3509   24.240   6.4844 -3.226364 11.37923 
1 1 1    7   23    0 o   56.324   2.5534   0.0000   0.0000  ?   ?    31.934   2.8637  ?   ?    56.324   2.5534 0.000000 0.000000 
1 1 1    7   23    1 o   87.144   2.7006   76.979   4.5374   72.686   7.3730   79.596   5.7567   85.139   4.3300   89.149   3.2287 -4.009354 5.401223 
1 1 1    7   23    2 o   35.458   4.9032   13.198   2.5111   12.432   6.3247   13.341   2.7360   34.428   9.0614   36.488   3.7492 -2.060326 9.806367 
1 1 1    7   23    3 o  132.782   2.4659  175.120   6.1619  181.073   10.800  172.246   7.5029  134.401   4.0178  131.162   2.8602 3.238861 4.931873 
1 1 1    7   23    4 f   97.903   2.2836   87.710   3.5212  109.887   8.4651   83.069   3.8721  104.696   4.0427   91.111   2.1250 13.58499 4.567143 
1 1 1    7   23    5 o  119.005   2.3043  143.844   4.8214  137.684   9.3171  146.097   5.6344  117.191   3.9751  120.818   2.3318 -3.626785 4.608576 
1 1 1    7   23    6 o  105.578   2.2882  111.241   4.1387  112.480   8.4337  110.848   4.7500  105.917   3.9813  105.240   2.2568 0.6774521 4.576396 
1 1 1    7   23    7 o  100.135   2.2949  101.644   3.8824   98.230   7.9806  102.702   4.4437   98.971   4.0318  101.300   2.1934 -2.328819 4.589778 
1 1 1    7   23    8 o  117.690   2.4221  134.127   5.3685  152.550   9.5870  125.711   6.4797  123.344   3.8863  112.036   2.8918 11.30725 4.844152 
1 1 1    7   23    9 o  121.256   2.3752  151.442   5.4760  133.104   8.9854  162.278   6.9069  115.210   3.8996  127.302   2.7128 -12.09239 4.750342 
1 1 1    7   23   10 o  155.878   2.7919  243.324   8.6413  246.849   13.070  240.587   11.518  156.853   4.1662  154.903   3.7179 1.950027 5.583890 
1 1 1    7   23   11 o   55.282   3.4595   33.947   2.6732   26.304   6.6062   35.443   2.9232   51.067   6.4682   59.497   2.4566 -8.430328 6.918994 
1 1 1    7   23   12 o   68.073   4.0374   56.295   3.1567   35.688   9.2274   59.027   3.3594   59.357   7.7729   76.789   2.1874 -17.43258 8.074768 
1 1 1    7   23   13 o  116.499   3.0482  142.023   5.0505  128.276   12.751  144.581   5.5004  112.831   5.6504  120.167   2.2887 -7.335510 6.096313 
1 1 1    7   23   14 o  105.999   3.1853  111.292   5.5782  115.870   12.047  110.043   6.2935  107.216   5.6183  104.782   3.0032 2.434074 6.370594 
1 1 1    7   23   15 o  107.146   2.3769  121.910   4.3915  101.593   8.4063  129.536   5.1502  100.556   4.1799  113.735   2.2641 -13.17876 4.753728 
1 1 1    7   23   16 o  118.070   2.3376  141.391   4.7761  136.710   9.4777  142.985   5.5295  116.653   4.0624  119.486   2.3139 -2.833794 4.675106 
1 1 1    7   23   17 o  191.582   2.9812  369.782   11.014  365.598   18.110  372.238   13.874  190.589   4.7511  192.576   3.6023 -1.987061 5.962373 
1 1 1    7   23   18 o  164.250   3.3314  277.194   7.7415  263.970   19.926  279.546   8.4015  161.475   6.1699  167.025   2.5151 -5.549347 6.662796 
1 1 1    7   23   19 o  117.985   2.3881  142.126   4.4690  135.893   9.9843  143.687   4.9976  116.192   4.2964  119.777   2.0862 -3.584488 4.776170 
1 1 1    7   23   20 o   58.657   3.0734   36.132   2.4161   32.667   6.5427   36.680   2.5998   56.803   5.7591   60.511   2.1482 -3.708042 6.146704 
1 1 1    7   23   21 o  101.093   2.4022   99.820   3.9777  107.850   8.7707   97.741   4.4631  103.435   4.2397   98.751   2.2598 4.683891 4.804321 
1 1 1    7   23   22 o   73.436   2.6426   47.834   2.6326   63.614   7.7112   45.752   2.8009   79.303   4.8618   67.570   2.0726 11.73302 5.285179 
1 1 1    7   23   23 o   45.495   3.9096   20.716   2.3540   21.535   6.6813   20.600   2.5153   45.703   7.3094   45.286   2.7772 0.4173431 7.819244 
1 1 1    7   23   24 o   39.974   4.5459   16.235   2.3782   17.444   6.6106   16.055   2.5488   40.026   8.5129   39.921   3.1923 0.1055374 9.091770 
1 1 1    7   23   25 o   43.754   4.0790   21.039   2.1320   18.496   6.2010   21.380   2.2704   41.385   7.7779   46.122   2.4613 -4.736626 8.158057 
1 1 1    7   23   26 o   64.249   2.7279   38.409   2.3057   46.848   6.8514   37.331   2.4485   67.530   5.0728   60.969   2.0080 6.561119 5.455807 
1 1 1    7   23   27 o   48.216   3.4220   24.076   2.2369   23.884   6.0721   24.107   2.4061   47.540   6.3864   48.893   2.4606 -1.353264 6.843983 
1 1 1    7   23   28 o   29.606   4.5941   11.382   1.9556   6.4396   5.3215   12.154   2.1027   24.614   8.6712   34.598   3.0388 -9.983826 9.188271 
1 1 1    7   23   29 o   24.573   5.1208   6.4031   2.2824   7.2040   5.3118   6.2218   2.5276   25.316   8.6877   23.830   5.4236 1.486153 10.24164 
1 1 1    7   23   30 o   30.405   4.7468   11.820   2.2345   7.9057   5.4805   12.600   2.4472   25.827   8.8258   34.982   3.4977 -9.155458 9.493596 
1 1 1    7   23   31 o   23.371   5.3260   5.5031   2.2335   7.8888   5.8166   5.0905   2.4189   25.482   9.0566   21.261   5.6076 4.221302 10.65209 
1 1 1    7   23   32 o   27.975   5.8533   9.0263   2.6310   10.609   8.0508   8.8371   2.7839   27.742   10.526   28.209   5.1234 -0.4670048 11.70655 
1 1 1    7   23   33 o   18.588   6.8327   0.0000   0.0000  ?   ?    3.7889   3.3352  ?   ?    18.588   6.8327      ?      ? 
1 1 1    7   24    0 o   87.960   3.4690   73.602   4.9391   86.391   11.152   70.482   5.5089   92.201   6.1023   83.719   3.3012 0.000000 0.000000 
1 1 1    7   24    1 o  145.867   2.7439  213.378   7.9838  212.617   11.713  214.040   10.911  145.609   4.0222  146.124   3.7334 -0.5148621 5.487836 
1 1 1    7   24    2 f   93.213   2.4328   87.599   3.9417   85.989   7.8019   88.151   4.5675   92.586   4.2133   93.840   2.4337 -1.253731 4.865697 
1 1 1    7   24    3 o  105.981   2.5216  112.174   5.1035  113.917   8.6395  111.239   6.3249  106.577   4.0532  105.386   3.0008 1.190796 5.043143 
1 1 1    7   24    4 o  148.166   2.5077  212.371   6.8124  239.143   12.771  201.723   8.0540  154.405   4.1355  141.926   2.8374 12.47905 5.015314 
1 1 1    7   24    5 o  148.173   2.5088  216.207   6.9232  230.548   12.467  209.813   8.3247  151.606   4.1118  144.740   2.8757 6.865067 5.017647 
1 1 1    7   24    6 o  191.530   2.9314  367.813   10.839  368.695   17.840  367.297   13.647  191.633   4.6546  191.426   3.5646 0.2063904 5.862757 
1 1 1    7   24    7 o   76.246   2.5347   45.441   3.0295   81.341   7.8019   39.066   3.2875   90.029   4.3330   62.462   2.6316 27.56729 5.069484 
1 1 1    7   24    8 o  137.337   2.6579  190.741   7.2375  167.105   10.448  212.544   10.035  129.057   4.0479  145.616   3.4457 -16.55846 5.315887 
1 1 1    7   24    9 o   93.063   2.4200   87.016   3.8968   86.427   7.7885   87.213   4.5007   92.796   4.1966   93.331   2.4111 -0.5354156 4.839936 
1 1 1    7   24   10 o  109.459   3.0929  122.485   4.6109  117.341   12.450  123.302   4.9638  107.937   5.7674  110.982   2.2363 -3.044876 6.185806 
1 1 1    7   24   11 o  119.183   3.3296  160.071   6.3836  113.440   12.834  175.400   7.3584  106.049   6.0510  132.317   2.7806 -26.26881 6.659296 
1 1 1    7   24   12 o   99.120   2.3773  100.394   3.9162   95.168   8.1961  101.940   4.4580   97.337   4.2102  100.903   2.2091 -3.566330 4.754549 
1 1 1    7   24   13 o   79.684   2.5415   61.383   3.1656   67.494   7.4630   60.042   3.4956   81.932   4.5544   77.435   2.2571 4.496857 5.083032 
1 1 1    7   24   14 o  132.173   2.5004  173.276   6.1317  180.746   11.063  169.963   7.3669  134.122   4.1241  130.224   2.8286 3.898010 5.000899 
1 1 1    7   24   15 o   53.282   3.4361   29.358   2.4995   27.511   6.6863   29.658   2.6948   52.151   6.4105   54.412   2.4763 -2.261848 6.872180 
1 1 1    7   24   16 o   93.107   2.5243   87.583   3.7319   86.089   8.3852   87.953   4.1674   92.500   4.5325   93.714   2.2235 -1.213867 5.048540 
1 1 1    7   24   17 o   72.886   2.8441   53.557   2.8932   53.221   7.6561   53.613   3.1249   72.609   5.2722   73.164   2.1356 -0.5551300 5.688285 
1 1 1    7   24   18 o   78.048   3.8478   62.485   3.2082   60.436   11.395   62.662   3.3434   76.998   7.3996   79.097   2.1135 -2.098335 7.695554 
1 1 1    7   24   19 o   58.408   4.3584   29.435   2.4974   41.111   10.602   28.749   2.5697   63.258   8.3802   53.558   2.3990 9.699745 8.716800 
1 1 1    7   24   20 o   66.733   3.1207   46.782   2.8782   42.364   7.5150   47.541   3.1158   64.595   5.8171   68.870   2.2621 -4.275734 6.241408 
1 1 1    7   24   21 o   85.124   2.6021   71.882   3.5206   74.720   8.0055   71.202   3.9200   85.980   4.6554   84.268   2.3259 1.711800 5.204130 
1 1 1    7   24   22 o   90.129   2.4074   80.369   3.0887   83.830   8.0753   79.776   3.3428   91.032   4.4354   89.225   1.8733 1.806732 4.814777 
1 1 1    7   24   23 o   28.387   4.9877   10.360   2.1786   3.4942   6.5946   11.201   2.3082   23.452   9.3548   33.322   3.4634 -9.869522 9.975338 
1 1 1    7   24   24 o   51.919   3.3854   23.827   2.2666   32.610   7.0666   22.819   2.3931   56.193   6.2879   47.645   2.5113 8.547283 6.770835 
1 1 1    7   24   25 o   87.096   2.4359   73.859   3.0820   81.195   7.9502   72.561   3.3434   89.183   4.4573   85.010   1.9665 4.172180 4.871771 
1 1 1    7   24   26 o   23.423   5.7363   5.3945   2.1874   1.8186   8.8949   5.6246   2.2567   23.948   10.295   22.898   5.0628 1.049906 11.47260 
1 1 1    7   24   27 o   29.038   4.9427   9.5114   2.1597   8.3889   5.8734   9.6868   2.3223   27.307   9.1366   30.769   3.7739 -3.462236 9.885346 
1 1 1    7   24   28 o   50.359   3.2098   25.089   2.2706   28.271   6.0907   24.575   2.4470   51.441   5.9201   49.278   2.4828 2.162800 6.419664 
1 1 1    7   24   29 o   19.772   5.0536   4.1241   2.4132   1.1748   5.4951   4.8288   2.6861   18.744   8.0754   20.801   6.0781 -2.057623 10.10721 
1 1 1    7   24   30 o   18.247   5.1791   1.5520   2.2142   5.9260   5.5628   0.7285   2.4136   23.255   8.7711   13.239   5.5101 10.01555 10.35828 
1 1 1    7   24   31 o   54.633   3.2230   32.823   2.8117   29.979   6.0520   33.606   3.1751   51.998   5.8194   57.268   2.7722 -5.270599 6.445997 
1 1 1    7   24   32 o   17.730   5.3631   2.3271   2.6078  -1.3531   7.9421   2.7719   2.7609   18.848   8.7549   16.612   6.1969 2.235765 10.72614 
1 1 1    7   24   33 o   31.784   6.6485   0.0000   0.0000  ?   ?    12.304   4.0896  ?   ?    31.784   6.6485      ?      ? 
1 1 1    7   25    0 o   96.862   3.1860   85.297   4.3073  108.197   11.984   81.900   4.6158  103.362   5.8358   90.362   2.5586 0.000000 0.000000 
1 1 1    7   25    1 o  214.825   3.2284  461.017   13.457  472.821   21.992  453.951   17.015  216.914   5.0692  212.737   3.9990 4.176636 6.456723 
1 1 1    7   25    2 o  153.114   2.4728  230.025   6.7799  246.153   13.081  224.100   7.9278  156.630   4.1758  149.599   2.6497 7.031021 4.945520 
1 1 1    7   25    3 o  169.522   3.7143  288.642   11.953  288.005   14.739  289.868   20.431  169.392   4.3507  169.652   6.0214 -0.2596588 7.428700 
1 1 1    7   25    4 o  160.632   2.9101  258.901   9.3428  246.372   13.130  271.752   13.297  156.685   4.1899  164.578   4.0397 -7.892990 5.820186 
1 1 1    7   25    5 o  200.314   3.0508  403.646   11.852  399.322   19.223  406.298   15.054  199.352   4.8215  201.277   3.7395 -1.925690 6.101673 
1 1 1    7   25    6 o  166.587   3.5829  288.396   11.257  248.495   18.659  311.230   14.116  157.055   5.9404  176.120   4.0074 -19.06496 7.165738 
1 1 1    7   25    7 o  169.816   4.1721  288.407   14.007  304.192   21.742  277.207   18.314  173.680   6.2591  165.952   5.5179 7.727798 8.344108 
1 1 1    7   25    8 f   78.805   3.0434   62.295   4.5838   62.602   7.7247   62.129   5.6948   78.905   4.8949   78.704   3.6178 0.2011490 6.086767 
1 1 1    7   25    9 o  186.786   2.9374  335.340   10.069  388.215   18.947  314.530   11.887  196.469   4.8220  177.104   3.3558 19.36490 5.874755 
1 1 1    7   25   10 o  188.051   2.7885  362.261   9.9126  331.971   16.673  378.820   12.328  181.717   4.5877  194.386   3.1710 -12.66869 5.576926 
1 1 1    7   25   11 o  126.313   2.3530  161.023   5.2028  157.929   10.184  162.115   6.0522  125.397   4.0608  127.229   2.3784 -1.832359 4.706040 
1 1 1    7   25   12 o  120.325   2.3768  140.037   4.7786  154.806   10.308  135.995   5.3931  124.121   4.1524  116.529   2.3141 7.591972 4.753660 
1 1 1    7   25   13 o  112.312   2.4362  132.700   4.7346  114.153   9.0996  139.585   5.5441  106.570   4.2693  118.055   2.3481 -11.48438 4.872436 
1 1 1    7   25   14 o   44.824   4.6477   22.700   2.7290   17.994   7.0184   23.538   2.9621   41.198   8.7785   48.451   3.0568 -7.252644 9.295465 
1 1 1    7   25   15 o  103.597   2.5422  105.077   4.5885  113.290   9.2559  102.400   5.2835  106.113   4.3613  101.082   2.6135 5.031075 5.084424 
1 1 1    7   25   16 o  215.036   3.5635  466.594   15.294  466.310   22.349  466.845   20.975  214.912   5.1995  215.159   4.8743 -0.2473602 7.126983 
1 1 1    7   25   17 o   67.652   3.1237   47.460   2.6837   44.315   7.8012   47.882   2.8581   66.160   5.8957   69.144   2.0668 -2.983902 6.247439 
1 1 1    7   25   18 o   86.037   3.8675   75.798   3.4329   73.922   12.681   75.946   3.5661   85.002   7.4590   87.072   2.0478 -2.069923 7.734993 
1 1 1    7   25   19 o   81.598   2.5852   72.102   2.9737   59.895   7.4143   74.442   3.2463   76.985   4.8154   86.210   1.8828 -9.224831 5.170423 
1 1 1    7   25   20 o   53.653   3.6474   28.946   2.7160   29.504   7.2635   28.855   2.9284   53.691   6.7642   53.614   2.7310 0.7667923E-01 7.294700 
1 1 1    7   25   21 o   21.871   5.4114   4.5750   2.3706   1.4902   6.7342   5.0113   2.5327   21.971   9.1777   21.770   5.7360 0.2006226 10.82279 
1 1 1    7   25   22 o   62.119   3.1455   40.391   2.7455   37.375   7.0558   40.930   2.9803   60.389   5.8420   63.850   2.3339 -3.461136 6.290967 
1 1 1    7   25   23 o   75.664   2.6315   56.211   2.9336   60.496   7.4009   55.412   3.1953   77.033   4.8037   74.294   2.1505 2.738846 5.263068 
1 1 1    7   25   24 o   38.379   4.6901   15.628   2.2939   15.707   6.5282   15.617   2.4501   37.439   8.8477   39.319   3.1157 -1.879429 9.380291 
1 1 1    7   25   25 o   55.802   3.3524   33.592   2.3374   30.072   6.7884   34.065   2.4896   53.416   6.3543   58.188   2.1393 -4.771866 6.704758 
1 1 1    7   25   26 o   35.607   4.9700   14.683   2.2418   12.765   6.5339   14.939   2.3867   32.862   9.4403   38.352   3.1116 -5.490128 9.939908 
1 1 1    7   25   27 o   42.780   4.1847   21.681   2.1279   17.167   5.9730   22.337   2.2773   38.565   8.0111   46.995   2.4229 -8.430511 8.369493 
1 1 1    7   25   28 o   25.299   5.0832   6.6674   2.1338   8.2709   5.5522   6.3896   2.3112   26.387   8.8833   24.211   4.9441 2.175798 10.16644 
1 1 1    7   25   29 o   19.214   5.2298   3.2305   2.4265   3.8960   5.3974   3.0619   2.7165   21.016   8.4318   17.413   6.1892 3.602907 10.45951 
1 1 1    7   25   30 o   43.964   4.0088   22.140   2.6300   20.038   5.8329   22.677   2.9465   41.030   7.3765   46.897   3.1415 -5.867096 8.017570 
1 1 1    7   25   31 o   60.098   4.0327   36.739   3.0568   44.845   9.2786   35.752   3.2376   61.164   7.5849   59.031   2.7423 2.133125 8.065446 
1 1 1    7   25   32 o   20.716   5.9040   4.1838   2.8357   5.5186   8.2171   4.0034   3.0214   22.714   9.8316   18.717   6.5396 3.997168 11.80795 
1 1 1    7   26    0 o   63.742   4.0069   36.033   2.9112   49.079   10.187   34.873   3.0379   68.623   7.5833   58.861   2.5913 0.000000 0.000000 
1 1 1    7   26    1 o  102.890   2.5362  108.269   5.0040   98.268   8.1378  114.350   6.3454   98.948   4.1122  106.832   2.9698 -7.883720 5.072436 
1 1 1    7   26    2 o   43.565   5.6008   18.565   2.7340   20.955   9.3873   18.344   2.8579   44.353   10.692   42.777   3.3404 1.575321 11.20163 
1 1 1    7   26    3 o   67.818   3.8592   46.503   3.6331   46.016   9.6623   46.583   3.9208   67.447   7.1629   68.189   2.8750 -0.7421036 7.718334 
1 1 1    7   26    4 o   77.944   2.6784   59.626   3.2348   63.081   7.6427   58.873   3.5704   79.209   4.8244   76.680   2.3281 2.528709 5.356781 
1 1 1    7   26    5 o  138.009   2.5550  194.735   6.7433  177.869   11.055  204.729   8.5098  133.089   4.1532  142.930   2.9769 -9.840958 5.109911 
1 1 1    7   26    6 o  107.903   2.6489  118.408   5.4381  111.604   9.0989  122.188   6.7829  105.397   4.3165  110.409   3.0717 -5.011169 5.297883 
1 1 1    7   26    7 o  187.417   3.2623  351.076   12.158  371.625   18.397  335.145   16.199  192.219   4.7854  182.615   4.4352 9.603928 6.524662 
1 1 1    7   26    8 o  152.547   2.9090  233.382   8.8401  237.516   13.149  229.972   11.942  153.751   4.2760  151.343   3.9453 2.408188 5.818000 
1 1 1    7   26    9 o   80.158   3.1924   64.275   4.9908   66.116   8.0506   63.126   6.3605   81.038   4.9672   79.277   4.0116 1.760712 6.384774 
1 1 1    7   26   10 o  124.968   3.2141  150.485   5.4545  166.260   15.302  148.189   5.8380  128.301   5.9634  121.634   2.3998 6.666763 6.428190 
1 1 1    7   26   11 o   73.704   3.1402   59.368   3.7138   46.665   7.7338   63.175   4.2339   68.004   5.6863   79.404   2.6661 -11.39999 6.280311 
1 1 1    7   26   12 o   82.056   2.7341   65.596   3.4994   70.905   8.2379   64.427   3.8655   83.912   4.9086   80.199   2.4099 3.713570 5.468295 
1 1 1    7   26   13 o   69.521   3.1978   50.740   3.2106   45.632   7.9419   51.738   3.5102   67.180   5.9109   71.862   2.4423 -4.681152 6.395591 
1 1 1    7   26   14 o   60.813   3.3768   34.973   3.0199   40.783   7.7892   33.945   3.2761   63.444   6.1387   58.182   2.8154 5.261631 6.753534 
1 1 1    7   26   15 o   55.992   3.8424   32.793   2.9252   30.156   7.8144   33.222   3.1546   54.421   7.1796   57.563   2.7401 -3.141933 7.684729 
1 1 1    7   26   16 o  114.694   2.5198  136.411   4.9048  124.151   9.8519  140.451   5.6555  111.006   4.4376  118.383   2.3886 -7.377159 5.039592 
1 1 1    7   26   17 o   46.941   4.9610   27.188   2.5114   17.958   7.7092   28.284   2.6563   40.772   9.6016   53.109   2.5008 -12.33698 9.921908 
1 1 1    7   26   18 o  133.220   2.4430   0.0000   0.0000  ?   ?   177.971   6.5091  ?   ?   133.220   2.4430      ?      ? 
1 1 1    7   26   19 o  116.137   2.4299  129.071   4.2570  146.101   10.568  125.773   4.6510  120.255   4.3942  112.020   2.0760 8.235374 4.859873 
1 1 1    7   26   20 o  108.186   2.4309  120.945   4.1239  113.179   9.2901  122.851   4.6021  105.696   4.3948  110.676   2.0791 -4.980453 4.861758 
1 1 1    7   26   21 o   23.850   5.4017   5.9800   2.4889   3.1714   6.4933   6.4637   2.6948   23.030   9.2448   24.670   5.5900 -1.639624 10.80349 
1 1 1    7   26   22 o   85.046   2.5107   72.318   3.4610   74.538   7.6434   71.745   3.8817   85.585   4.4654   84.506   2.2967 1.079048 5.021381 
1 1 1    7   26   23 o   84.066   2.4996   75.490   3.0220   66.031   7.4414   77.358   3.3069   80.345   4.6309   87.788   1.8835 -7.442596 4.999293 
1 1 1    7   26   24 o   88.724   2.4958   81.330   3.5667   77.840   7.7844   82.257   4.0126   87.053   4.4711   90.394   2.2195 -3.340591 4.991673 
1 1 1    7   26   25 o   33.659   5.7135   13.360   2.2013   11.024   8.5752   13.525   2.2776   30.828   10.993   36.489   3.1210 -5.661057 11.42698 
1 1 1    7   26   26 o   24.920   4.1593   9.7162   2.1315  -5.2776   6.4095   11.581   2.2601   16.175   7.6112   33.664   3.3569 -17.48903 8.318612 
1 1 1    7   26   27 o   25.157   4.8069   7.9075   2.0422   3.8734   6.0208   8.4319   2.1709   21.747   8.8310   28.567   3.7998 -6.820084 9.613777 
1 1 1    7   26   28 o   17.414   4.9936   2.3242   2.2492   0.5347   5.7070   2.6533   2.4473   18.404   8.0794   16.424   5.8709 1.979788 9.987147 
1 1 1    7   26   29 f   53.334   3.3396   31.629   2.8282   28.126   6.0816   32.596   3.1946   50.269   6.0490   56.398   2.8322 -6.128822 6.679241 
1 1 1    7   26   30 o   29.859   4.9644   12.143   2.8698   6.5152   5.5972   14.150   3.3425   23.352   8.8010   36.365   4.5958 -13.01347 9.928707 
1 1 1    7   26   31 f   31.180   5.9619   14.261   3.8835   8.4153   8.5752   15.770   4.3558   25.028   10.399   37.332   5.8339 -12.30421 11.92389 
1 1 1    7   27    0 o   27.541   9.1173   9.6895   6.5848   18.519   9.6239   1.9177   9.0292   36.615   13.999   18.467   11.685 0.000000 0.000000 
1 1 1    7   27    1 o   49.149   4.3611   23.734   4.1957   27.558   6.8324   21.419   5.3162   52.212   6.5430   46.086   5.7677 6.126106 8.722227 
1 1 1    7   27    2 o   87.468   2.6875   80.876   4.0777   68.435   7.7694   85.605   4.7904   82.492   4.7092   92.444   2.5910 -9.951790 5.374931 
1 1 1    7   27    3 o  166.695   3.0872  279.016   10.285  284.817   14.892  273.726   14.221  168.340   4.4231  165.051   4.3081 3.288849 6.174450 
1 1 1    7   27    4 o  107.820   2.4582  115.361   4.5043  119.024   9.3304  114.248   5.1434  108.834   4.2865  106.805   2.4079 2.029564 4.916481 
1 1 1    7   27    5 o   62.257   3.2229   37.072   2.9505   41.856   7.5586   36.212   3.2048   64.395   5.8690   60.118   2.6654 4.276676 6.445854 
1 1 1    7   27    6 o  108.330   2.7724  122.830   5.7571   91.814   8.6887  147.104   7.6867   95.544   4.5469  121.116   3.1733 -25.57232 5.544771 
1 1 1    7   27    7 f  119.723   2.5960  138.723   5.7672  157.644   10.597  130.761   6.8743  125.241   4.2308  114.205   3.0096 11.03585 5.192079 
1 1 1    7   27    8 o  173.991   4.0634   0.0000   0.0000  ?   ?   304.130   14.140  ?   ?   173.991   4.0634      ?      ? 
1 1 1    7   27    9 o  153.128   3.4892  232.492   8.4750  242.100   19.331  230.205   9.4295  154.739   6.2463  151.517   3.1117 3.222305 6.978477 
1 1 1    7   27   10 o   26.209   5.2153   8.3334   2.8868  -2.6967   7.6999   10.137   3.1139   20.692   9.2040   31.725   4.9077 -11.03338 10.43068 
1 1 1    7   27   11 o   47.088   4.6312   22.650   2.9854   23.044   7.7496   22.581   3.2350   46.747   8.6118   47.430   3.4103 -0.6834030 9.262454 
1 1 1    7   27   12 o   74.281   3.0016   53.364   3.4500   59.003   8.2461   52.168   3.7985   76.423   5.3950   72.139   2.6327 4.283920 6.003134 
1 1 1    7   27   13 f  122.036   2.8567  150.896   6.8615  143.047   10.538  156.673   9.0407  119.191   4.4205  124.880   3.6197 -5.689232 5.713460 
1 1 1    7   27   14 o  101.161   2.8929  102.236   5.5781  105.398   9.5123  100.579   6.8865  102.253   4.6514  100.069   3.4409 2.184059 5.785742 
1 1 1    7   27   15 f   57.494   4.0539   34.070   4.2145   32.198   7.7429   34.858   5.0239   56.176   6.8916   58.812   4.2712 -2.635696 8.107854 
1 1 1    7   27   16 o   98.767   2.7679   98.989   4.2472   97.023   9.8037   99.443   4.7124   97.941   5.0049   99.594   2.3658 -1.652512 5.535869 
1 1 1    7   27   17 o  109.741   2.7214   0.0000   0.0000  ?   ?   120.878   5.9729  ?   ?   109.741   2.7214      ?      ? 
1 1 1    7   27   18 o   72.021   3.7022   50.362   3.3683   55.767   10.251   49.707   3.5663   73.668   6.9573   70.375   2.5338 3.293037 7.404335 
1 1 1    7   27   19 o  103.574   2.4750  107.134   3.8537  109.912   9.3778  106.570   4.2271  104.073   4.5054  103.075   2.0505 0.9980850 4.950080 
1 1 1    7   27   20 o   70.640   2.8835   49.100   2.6974   52.454   7.7153   48.633   2.8791   71.654   5.3837   69.626   2.0675 2.027275 5.767091 
1 1 1    7   27   21 o   95.678   2.4467   96.047   3.6998   86.876   8.1677   98.415   4.1500   92.358   4.4218   98.999   2.0960 -6.641129 4.893411 
1 1 1    7   27   22 o   49.854   3.9003   28.993   2.8338   20.765   6.4343   30.973   3.1564   44.302   7.2619   55.407   2.8484 -11.10502 7.800593 
1 1 1    7   27   23 o   60.946   3.2842   43.381   2.5525   31.690   6.8399   45.273   2.7513   54.807   6.2400   67.086   2.0506 -12.27920 6.568322 
1 1 1    7   27   24 o   40.545   4.6422   18.709   2.1913   16.655   6.6140   18.962   2.3225   37.798   8.8885   43.292   2.6824 -5.493763 9.284465 
1 1 1    7   27   25 o   24.909   4.8938   7.5901   1.9478   3.0427   6.5531   8.0308   2.0400   21.838   9.0834   27.979   3.6455 -6.141483 9.787637 
1 1 1    7   27   26 o   21.526   5.3900   3.9111   2.0445   6.9799   6.1551   3.5305   2.1676   25.014   9.2682   18.038   5.5053 6.975937 10.77996 
1 1 1    7   27   27 o   21.352   5.1432   4.6417   2.0220   4.7349   5.8794   4.6291   2.1534   22.274   8.8492   20.430   5.2440 1.843874 10.28635 
1 1 1    7   27   28 o   36.945   4.9609   16.343   2.9454   14.938   6.2108   16.751   3.3455   34.021   8.9910   39.870   4.1955 -5.848606 9.921717 
1 1 1    7   27   29 o   35.431   5.3124   17.242   3.5436   9.6320   6.2923   20.776   4.2882   26.962   9.4358   43.900   4.8841 -16.93814 10.62490 
1 1 1    7   27   30 o   48.923   5.4702   28.306   4.0893   31.219   9.1251   27.575   4.5743   47.285   9.9614   50.562   4.5235 -3.277065 10.94039 
1 1 1    7   28    0 o  101.205   4.4351  102.959   8.8529  117.853   13.365   91.315   11.817  107.731   6.2467   94.679   6.2975 0.000000 0.000000 
1 1 1    7   28    1 o   91.196   2.8035   82.411   4.8850   87.296   8.3396   79.860   6.0273   93.171   4.4754   89.222   3.3777 3.949066 5.607019 
1 1 1    7   28    2 o   61.421   3.3290   37.202   3.1635   39.170   7.4747   36.773   3.4916   62.272   6.0017   60.570   2.8823 1.701954 6.657912 
1 1 1    7   28    3 o  159.841   2.7302  257.033   8.4160  254.758   13.846  258.367   10.598  159.190   4.3490  160.493   3.3018 -1.303055 5.460412 
1 1 1    7   28    4 o  120.246   2.7178  147.939   6.3724  130.821   9.8421  160.295   8.3616  114.079   4.3137  126.413   3.3073 -12.33418 5.435633 
1 1 1    7   28    5 o  179.873   2.9148  311.953   9.6767  359.208   18.004  292.756   11.475  188.919   4.7649  170.827   3.3587 18.09143 5.829675 
1 1 1    7   28    6 o   99.625   2.7900  104.386   4.9104   89.467   9.1278  110.463   5.8251   94.266   4.8415  104.984   2.7743 -10.71801 5.580047 
1 1 1    7   28    7 o   83.330   3.0255   70.977   4.1249   67.813   8.8344   71.859   4.6646   81.988   5.3876   84.672   2.7545 -2.683937 6.050920 
1 1 1    7   28    8 o  118.685   2.6512  146.062   5.3587  132.742   10.706  150.514   6.1899  114.812   4.6625  122.558   2.5253 -7.746574 5.302450 
1 1 1    7   28    9 o   69.639   4.5161   47.995   3.9303   50.722   11.977   47.666   4.1608   70.346   8.5130   68.933   3.0180 1.413071 9.032166 
1 1 1    7   28   10 o   59.641   3.7403   35.955   3.2282   35.877   8.1749   35.969   3.5137   59.399   6.8813   59.883   2.9338 -0.4838409 7.480666 
1 1 1    7   28   11 o   88.132   2.7816   74.618   3.7682   83.644   9.1150   72.757   4.1385   91.054   5.0052   85.209   2.4284 5.845436 5.563249 
1 1 1    7   28   12 o   77.406   3.0916   59.368   3.5657   61.839   8.8109   58.885   3.8993   78.170   5.6357   76.643   2.5438 1.527428 6.183232 
1 1 1    7   28   13 o   76.689   3.3440   60.916   4.2923   56.522   8.8306   62.275   4.9115   74.626   5.9166   78.752   3.1183 -4.125862 6.688096 
1 1 1    7   28   14 o   80.488   3.1798   68.919   4.1151   59.399   8.7674   71.609   4.6604   76.501   5.7303   84.476   2.7584 -7.974869 6.359636 
1 1 1    7   28   15 o   77.279   3.1574   60.198   3.8781   60.460   8.7378   60.134   4.3277   77.158   5.6623   77.399   2.7957 -0.2415771 6.314853 
1 1 1    7   28   16 o   54.889   4.1722   31.976   3.0124   28.974   8.3084   32.431   3.2324   52.955   7.8448   56.824   2.8442 -3.869267 8.344473 
1 1 1    7   28   17 o   35.609   5.7456   10.888   2.8012   17.547   8.4473   10.066   2.9692   39.725   10.480   31.493   4.7140 8.232197 11.49111 
1 1 1    7   28   18 o   55.215   3.7027   33.078   2.5221   28.573   7.3876   33.672   2.6833   52.516   7.0337   57.914   2.3166 -5.398529 7.405349 
1 1 1    7   28   19 o   41.250   5.0583   18.984   2.6279   16.710   7.4028   19.312   2.8109   38.736   9.5933   43.764   3.2115 -5.028084 10.11656 
1 1 1    7   28   20 o   90.679   2.5185   80.912   3.3848   86.869   8.4692   79.780   3.6926   92.230   4.5913   89.127   2.0715 3.103020 5.037022 
1 1 1    7   28   21 f   59.096   3.3591   35.256   3.3329   36.934   7.0193   34.768   3.7870   59.583   5.8903   58.610   3.2307 0.9737015 6.718151 
1 1 1    7   28   22 o   39.155   4.3926   13.850   2.5915   20.964   6.5180   12.515   2.8243   43.355   7.8012   34.955   4.0400 8.400368 8.785269 
1 1 1    7   28   23 o   44.464   4.4463   23.287   2.7115   18.330   6.4596   24.347   2.9874   39.965   8.3529   48.962   3.0507 -8.997772 8.892529 
1 1 1    7   28   24 o   53.750   4.9431   34.307   2.4897   28.686   9.0740   34.765   2.5891   48.817   9.6368   58.683   2.2060 -9.865791 9.886107 
1 1 1    7   28   25 o   35.992   4.8713   14.401   2.3819   14.841   6.4026   14.330   2.5661   34.643   9.1166   37.342   3.4360 -2.699017 9.742559 
1 1 1    7   28   26 o   51.130   3.5441   27.851   2.7217   27.684   6.4814   27.887   2.9990   49.999   6.4815   52.261   2.8692 -2.261700 7.088225 
1 1 1    7   28   27 o   27.088   5.4076   8.7927   2.6951   8.7244   6.0972   8.8093   3.0045   26.172   9.2755   28.004   5.5620 -1.831915 10.81530 
1 1 1    7   28   28 f   19.600   5.6049   3.2418   2.8532   4.3256   6.5264   2.9857   3.1724   21.706   9.0489   17.494   6.6163 4.211367 11.20971 
1 1 1    7   28   29 o   22.509   5.7643   6.4411   3.4603   3.1854   6.2968   7.8497   4.1418   20.127   8.6577   24.891   7.6127 -4.763596 11.52857 
1 1 1    7   29    0 o  137.984   5.9980   0.0000   0.0000  ?   ?   192.542   16.485  ?   ?   137.984   5.9980 0.000000 0.000000 
1 1 1    7   29    1 o  107.939   2.8910  119.258   5.9773  109.277   9.7703  125.228   7.5564  104.175   4.6894  111.704   3.3824 -7.528862 5.781914 
1 1 1    7   29    2 o   46.399   4.9448   24.260   3.2338   19.292   7.6342   25.347   3.5699   42.555   9.2294   50.244   3.5526 -7.689552 9.889503 
1 1 1    7   29    3 o   73.747   3.0517   51.588   3.5486   59.925   8.3717   49.762   3.9180   77.041   5.4333   70.454   2.7806 6.587448 6.103442 
1 1 1    7   29    4 o   91.674   2.9029   88.133   4.5524   77.458   8.9500   91.858   5.2875   87.627   5.1069   95.720   2.7619 -8.092827 5.805898 
1 1 1    7   29    5 o   32.677   5.7029   12.328   2.9865   7.6842   7.8202   13.121   3.2314   29.255   10.491   36.098   4.4758 -6.842970 11.40576 
1 1 1    7   29    6 o   42.594   5.2047   17.211   3.0266   21.262   8.3221   16.593   3.2491   44.568   9.6104   40.620   3.9995 3.948635 10.40939 
1 1 1    7   29    7 o   76.684   3.3450   61.323   3.8198   56.199   9.1398   62.407   4.2046   74.470   6.1366   78.899   2.6645 -4.428940 6.690064 
1 1 1    7   29    8 o   78.967   4.2318   57.516   3.7745   70.341   13.346   56.401   3.9351   82.925   8.0468   75.010   2.6231 7.915024 8.463550 
1 1 1    7   29    9 o  124.448   2.6640  150.845   5.5029  164.463   11.938  147.171   6.2009  127.729   4.6734  121.168   2.5588 6.561005 5.328032 
1 1 1    7   29   10 o  135.572   2.6520  193.688   6.4274  164.439   11.686  206.374   7.6960  127.694   4.5758  143.449   2.6825 -15.75443 5.304078 
1 1 1    7   29   11 o  105.254   3.0519  117.970   6.0237   89.798   9.6598  135.896   7.7054   94.215   5.1265  116.292   3.3129 -22.07707 6.103786 
1 1 1    7   29   12 o   95.282   2.9068   93.274   4.6850   88.114   9.5443   94.912   5.3774   93.312   5.1142   97.253   2.7647 -3.940811 5.813646 
1 1 1    7   29   13 o  171.889   2.9680   0.0000   0.0000  ?   ?   296.728   10.203  ?   ?   171.889   2.9680      ?      ? 
1 1 1    7   29   14 o   74.923   3.4648   61.194   4.0170   49.989   8.8557   64.096   4.5074   69.956   6.3295   79.890   2.8210 -9.934265 6.929663 
1 1 1    7   29   15 o   46.690   5.2328   24.797   3.3740   20.197   8.2274   25.727   3.6994   42.873   9.8040   50.507   3.6623 -7.633888 10.46565 
1 1 1    7   29   16 o   68.604   4.4109   63.512   4.1194   27.724   8.6144   74.122   4.6904   51.348   8.3882   85.860   2.7314 -34.51153 8.821738 
1 1 1    7   29   17 o   23.574   6.0212   5.4680   2.7671  -4.4232   10.481   6.2091   2.8689   23.022   10.458   24.126   5.9704 -1.104507 12.04231 
1 1 1    7   29   18 o   87.317   2.7878   72.215   3.5475   85.111   9.2610   69.997   3.8404   91.174   5.0788   83.460   2.3007 7.713593 5.575587 
1 1 1    7   29   19 o   27.335   5.6417   7.2568   2.4137   8.7754   7.1052   7.0586   2.5663   28.889   10.035   25.781   5.1594 3.108797 11.28350 
1 1 1    7   29   20 o   45.132   4.2662   21.511   2.4985   21.602   6.8207   21.496   2.6851   44.150   8.0204   46.114   2.9114 -1.964104 8.532432 
1 1 1    7   29   21 o   36.932   5.0889   19.146   3.0105   8.0294   6.3816   22.328   3.4143   27.097   9.5007   46.768   3.6502 -19.67182 10.17776 
1 1 1    7   29   22 o   32.726   5.0356   12.902   2.1171   10.140   6.4575   13.235   2.2410   29.378   9.5802   36.073   3.1062 -6.694832 10.07113 
1 1 1    7   29   23 o   43.760   4.6773   23.934   2.6861   16.854   6.5773   25.351   2.9426   37.598   8.8782   49.921   2.9472 -12.32338 9.354615 
1 1 1    7   29   24 o   50.954   3.6393   26.584   2.7336   29.161   6.8339   26.094   2.9826   51.350   6.6542   50.558   2.9497 0.7917213 7.278652 
1 1 1    7   29   25 f   33.230   5.0787   14.283   2.5503   10.051   6.3232   15.105   2.7870   28.251   9.4800   38.210   3.6470 -9.959091 10.15732 
1 1 1    7   29   26 o   26.554   4.7312   10.186   2.5370   1.7896   6.2192   11.862   2.7788   19.549   8.5087   33.560   4.1401 -14.01038 9.462452 
1 1 1    7   29   27 o   29.126   5.5233   9.6721   2.8385   12.274   6.2278   8.9899   3.1890   30.227   9.3533   28.026   5.8774 2.200594 11.04661 
1 1 1    7   29   28 f   46.440   4.1252   22.948   3.1805   27.133   6.8823   21.812   3.5864   47.519   7.2416   45.360   3.9533 2.159336 8.250382 
1 1 1    7   30    0 o   40.272   10.460   22.163   7.7330   22.535   11.568   21.863   10.398   40.191   15.343   40.352   14.221 0.000000 0.000000 
1 1 1    7   30    1 o  138.527   3.0922  193.200   8.5666  192.708   12.174  193.683   12.057  138.347   4.3998  138.708   4.3461 -0.3606720 6.184448 
1 1 1    7   30    2 o   80.530   3.0083   62.728   3.9733   69.769   8.8026   60.926   4.4527   83.116   5.2953   77.943   2.8564 5.173355 6.016616 
1 1 1    7   30    3 o   83.635   3.0019   65.035   4.1653   80.264   9.2910   61.204   4.6598   89.160   5.2103   78.109   2.9829 11.05076 6.003721 
1 1 1    7   30    4 o   56.375   4.1488   29.609   3.4139   36.098   8.9678   28.509   3.6919   59.472   7.5396   53.278   3.4647 6.193264 8.297579 
1 1 1    7   30    5 o  123.327   3.5601  155.107   6.0400  151.361   16.166  155.714   6.5116  122.028   6.6237  124.626   2.6125 -2.597969 7.120294 
1 1 1    7   30    6 o   99.686   2.8623   95.355   4.3510  107.382   10.641   92.941   4.7677  103.084   5.1615   96.289   2.4757 6.794456 5.724558 
1 1 1    7   30    7 o   57.871   6.4690   43.037   3.7569   26.563   12.412   44.699   3.9419   49.007   12.596   66.734   2.9534 -17.72747 12.93797 
1 1 1    7   30    8 o   50.514   5.4454   30.599   3.3553   21.609   9.1243   32.005   3.6081   44.583   10.411   56.445   3.1961 -11.86126 10.89087 
1 1 1    7   30    9 o  113.791   2.7266  129.381   5.0900  132.091   11.043  128.650   5.7356  114.324   4.8297  113.258   2.5321 1.065704 5.453175 
1 1 1    7   30   10 o  130.882   2.6832  171.448   5.8709  174.328   12.396  170.615   6.6660  131.344   4.7187  130.419   2.5556 0.9255219 5.366322 
1 1 1    7   30   11 o   53.515   4.5168   30.731   3.2166   27.211   8.6928   31.290   3.4624   51.229   8.4842   55.800   3.1025 -4.570694 9.033632 
1 1 1    7   30   12 o  102.160   2.6874   99.884   4.3479  114.098   10.156   96.694   4.8111  106.149   4.7838   98.171   2.4504 7.978546 5.374861 
1 1 1    7   30   13 o   30.438   6.3415   8.1630   3.3166   13.430   8.1116   7.1057   3.6343   35.073   10.639   25.804   6.9045 9.269327 12.68308 
1 1 1    7   30   14 o   44.962   4.5470   17.447   2.9889   26.281   8.1629   16.079   3.2119   50.062   8.1528   39.862   4.0288 10.19960 9.093962 
1 1 1    7   30   15 o  100.112   2.8167  106.072   4.4742   93.682   9.7612  109.367   5.0343   95.871   5.0908  104.354   2.4121 -8.482719 5.633339 
1 1 1    7   30   16 o   46.742   6.7114   22.762   3.0461   25.316   12.521   22.601   3.1405   46.171   13.006   47.314   3.3188 -1.142502 13.42273 
1 1 1    7   30   17 o   64.497   5.8627   58.165   4.0987   29.370   11.165   62.649   4.4064   50.157   11.388   78.836   2.7946 -28.67849 11.72542 
1 1 1    7   30   18 f   34.619   5.5761   14.419   2.9258   10.426   7.5561   15.123   3.1733   30.729   10.363   38.509   4.1202 -7.780437 11.15215 
1 1 1    7   30   19 o   19.264   5.5144   2.1773   2.3609   3.5027   6.7185   1.9906   2.5217   22.864   9.3139   15.665   5.9063 7.199597 11.02876 
1 1 1    7   30   20 o   52.505   3.4632   26.844   2.7232   31.498   6.8274   25.963   2.9697   54.409   6.2741   50.601   2.9344 3.808437 6.926374 
1 1 1    7   30   21 o   55.622   3.5604   33.380   3.1947   30.694   6.8298   34.132   3.6145   53.358   6.4000   57.887   3.1221 -4.529152 7.120874 
1 1 1    7   30   22 o   45.350   4.3698   23.339   2.6764   20.937   6.7034   23.794   2.9192   42.382   8.2009   48.318   3.0208 -5.935207 8.739596 
1 1 1    7   30   23 o   16.836   5.6057  -1.4417   2.4898   2.1121   8.8118  -1.7501   2.5956   22.726   10.007   10.947   5.0541 11.77848 11.21131 
1 1 1    7   30   24 o   23.421   5.8029   4.5121   2.4651   10.425   6.8485   3.6319   2.6422   28.488   9.8560   18.353   6.1281 10.13459 11.60582 
1 1 1    7   30   25 o   33.661   5.1333   14.315   2.5352   11.872   6.4794   14.756   2.7548   29.699   9.5917   37.623   3.6611 -7.923975 10.26668 
1 1 1    7   30   26 o   15.705   4.7248   1.3381   2.4291  -5.7194   6.2748   2.5823   2.6346   15.129   7.2527   16.282   6.0575 -1.152667 9.449542 
1 1 1    7   30   27 o   30.689   5.4557   11.352   2.9157   13.079   6.3121   10.883   3.2874   30.475   9.4136   30.904   5.5175 -0.4283581 10.91144 
1 1 1    7   31    0 o   78.003   5.5352   63.485   8.4734   61.849   12.028   65.097   11.939   76.915   7.9726   79.090   7.6807 0.000000 0.000000 
1 1 1    7   31    1 o   50.477   4.8381   24.330   4.6923   32.449   8.1436   20.295   5.7411   56.313   7.2306   44.642   6.4302 11.67143 9.676195 
1 1 1    7   31    2 o  102.547   2.7721  103.698   5.1604  111.107   9.7306  100.798   6.0868  104.903   4.6379  100.191   3.0376 4.711670 5.544114 
1 1 1    7   31    3 f   83.456   2.9223   62.774   3.8943   83.056   9.2852   58.444   4.2898   90.599   5.1243   76.313   2.8107 14.28642 5.844512 
1 1 1    7   31    4 o   83.210   3.1592   74.136   4.1697   62.845   9.0044   77.217   4.7045   78.691   5.7214   87.730   2.6812 -9.039116 6.318467 
1 1 1    7   31    5 o   78.216   3.1781   58.452   3.7811   66.954   9.3075   56.772   4.1379   81.216   5.7301   75.217   2.7507 5.999199 6.356118 
1 1 1    7   31    6 o  107.817   2.9639  115.530   5.8848  121.501   10.776  112.993   7.0248  109.608   4.9156  106.025   3.3128 3.582466 5.927716 
1 1 1    7   31    7 f  119.003   3.7449  153.004   6.1230  130.642   15.820  156.943   6.6405  112.945   7.0035  125.061   2.6549 -12.11555 7.489858 
1 1 1    7   31    8 o  134.021   2.8125  180.490   6.8133  182.508   12.760  179.686   8.0583  134.311   4.7500  133.732   3.0129 0.5788422 5.624946 
1 1 1    7   31    9 o  192.437   3.0318  376.491   10.604  368.109   19.503  380.009   12.635  190.498   5.1189  194.376   3.2502 -3.877991 6.063624 
1 1 1    7   31   10 o   71.818   5.2822   59.468   3.8928   46.252   13.493   60.668   4.0657   65.911   10.236   77.726   2.6154 -11.81495 10.56438 
1 1 1    7   31   11 o  104.073   3.8284  107.255   4.7709  114.847   15.270  106.434   5.0224  105.198   7.2579  102.947   2.4393 2.250641 7.656855 
1 1 1    7   31   12 o   89.524   3.0519   78.900   4.7728   86.092   9.6012   76.540   5.5005   91.876   5.2251   87.172   3.1550 4.704643 6.103734 
1 1 1    7   31   13 o   88.796   2.9645   84.825   4.0934   72.011   9.0645   88.107   4.5878   83.939   5.3995   93.653   2.4494 -9.714531 5.929033 
1 1 1    7   31   14 o   21.999   5.9531   4.0030   2.8141   1.3497   8.1892   4.3583   2.9966   23.428   9.9683   20.570   6.5109 2.858074 11.90627 
1 1 1    7   31   15 o   73.963   3.2765   59.773   3.5610   50.134   8.4184   61.873   3.9299   69.518   6.0548   78.409   2.5060 -8.890923 6.552946 
1 1 1    7   31   16 o   39.085   5.4223   23.417   2.9014   7.0150   7.8500   26.013   3.1226   27.439   10.399   50.732   3.0775 -23.29303 10.84460 
1 1 1    7   31   17 o   24.061   6.5856   4.0921   2.6500   7.2131   10.263   3.8691   2.7431   28.809   11.599   19.314   6.2412 9.495838 13.17122 
1 1 1    7   31   18 o   28.908   5.4511   8.9292   2.3677   8.9280   7.1355   8.9293   2.5099   28.353   10.036   29.463   4.2595 -1.109936 10.90219 
1 1 1    7   31   19 o   35.200   5.0504   12.235   2.5560   16.148   6.7909   11.589   2.7589   36.852   9.2260   33.548   4.1119 3.303970 10.10087 
1 1 1    7   31   20 o   40.271   5.1006   19.954   2.9742   15.146   6.8771   21.061   3.2986   35.234   9.5295   45.307   3.6403 -10.07301 10.20113 
1 1 1    7   31   21 o   24.169   5.5215   6.9238   2.8089   3.9360   6.6759   7.5665   3.0963   22.375   9.2276   25.963   6.0662 -3.588081 11.04293 
1 1 1    7   31   22 o   32.173   5.3427   11.290   2.5662   13.102   6.8502   10.994   2.7678   31.916   9.7962   32.430   4.2674 -0.5141468 10.68531 
1 1 1    7   31   23 o   23.324   5.3935   6.5759   2.5482   3.0297   7.1326   7.0947   2.7282   21.521   9.2342   25.127   5.5759 -3.606413 10.78709 
1 1 1    7   31   24 o   41.289   4.9411   20.450   3.0742   18.733   6.8245   20.887   3.4433   37.935   9.0986   44.643   3.8565 -6.708725 9.882112 
1 1 1    7   31   25 o   22.721   5.7511   5.8310   2.8139   6.6190   6.7695   5.6664   3.0939   23.576   9.4495   21.867   6.5580 1.708956 11.50222 
1 1 1    7   31   26 o   17.356   5.4195   0.8672   3.0893   3.2306   6.6018   0.2045   3.4957   20.347   8.8097   14.365   6.3145 5.982153 10.83899 
1 1 1    7   32    0 f   16.658   7.9978  -4.0643   7.6742  -4.7237   11.107  -3.4620   10.615   16.610   11.337   16.706   11.284 0.000000 0.000000 
1 1 1    7   32    1 o   40.541   5.7483   16.536   4.2062   20.448   7.7325   14.893   5.0126   43.519   9.1711   37.563   6.9328 5.956173 11.49669 
1 1 1    7   32    2 o   50.774   5.1416   31.143   3.7826   20.384   8.1020   34.141   4.2774   43.323   9.6047   58.225   3.6732 -14.90155 10.28315 
1 1 1    7   32    3 o  100.664   2.7358  103.647   4.6414   99.314   9.5403  104.991   5.3124   99.046   4.8161  102.281   2.5970 -3.235481 5.471680 
1 1 1    7   32    4 o   78.506   3.2223   63.581   4.0821   60.188   8.8738   64.492   4.5974   76.885   5.7708   80.127   2.8688 -3.242180 6.444561 
1 1 1    7   32    5 o   78.142   3.3916   65.801   4.0259   55.788   9.1837   68.183   4.4793   73.884   6.2149   82.400   2.7180 -8.515755 6.783293 
1 1 1    7   32    6 o   91.840   4.4059   96.271   5.9940   71.492   13.531  102.320   6.6857   82.868   8.1642  100.812   3.3159 -17.94436 8.811879 
1 1 1    7   32    7 o  110.285   2.8096  126.290   5.1443  116.866   10.694  129.128   5.8678  107.195   4.9880  113.375   2.5878 -6.179459 5.619295 
1 1 1    7   32    8 f   84.270   3.1158   71.482   4.2675   72.949   9.3608   71.097   4.7947   84.470   5.5409   84.070   2.8516 0.3997574 6.231676 
1 1 1    7   32    9 o   46.245   5.1398   22.660   3.1511   22.399   8.4310   22.703   3.3973   45.064   9.6354   47.426   3.5817 -2.362133 10.27961 
1 1 1    7   32   10 o   64.826   3.6958   43.560   3.4784   41.853   8.6625   43.888   3.7981   63.606   6.8095   66.045   2.8754 -2.438587 7.391698 
1 1 1    7   32   11 o   50.724   4.4796   26.178   3.2233   27.140   8.3873   26.011   3.4915   50.693   8.2727   50.756   3.4395 -0.6301498E-01 8.959195 
1 1 1    7   32   12 o   61.777   4.0444   38.787   4.7157   41.094   8.2410   37.663   5.7502   62.829   6.5583   60.725   4.7347 2.103931 8.088809 
1 1 1    7   32   13 o   49.337   5.1018   31.678   3.1474   18.632   7.8253   34.195   3.4378   40.462   9.7670   58.213   2.9528 -17.75094 10.20358 
1 1 1    7   32   14 o   47.962   4.9282   25.621   3.2571   23.001   8.0304   26.137   3.5634   45.159   9.2104   50.766   3.5096 -5.607445 9.856390 
1 1 1    7   32   15 f   48.736   6.3128   28.859   3.1001   23.871   11.152   29.277   3.2272   43.695   12.264   53.778   3.0005 -10.08303 12.62551 
1 1 1    7   32   16 o   31.626   6.1004   10.750   2.7045   10.877   9.2658   10.738   2.8276   30.964   11.388   32.288   4.3787 -1.324545 12.20077 
1 1 1    7   32   17 o   49.476   2.9776   0.0000   0.0000  ?   ?    24.847   2.9464  ?   ?    49.476   2.9776      ?      ? 
1 1 1    7   32   18 o   50.002   4.6557   28.957   3.3353   24.562   7.6521   29.988   3.7059   45.855   8.6599   54.150   3.4219 -8.294636 9.311477 
1 1 1    7   32   19 o   40.618   5.1666   21.143   2.7488   14.969   7.1192   22.224   2.9799   34.598   9.8270   46.638   3.1947 -12.04010 10.33326 
1 1 1    7   32   20 o   38.107   5.1486   17.014   2.8511   15.862   6.9252   17.249   3.1286   35.403   9.5572   40.811   3.8330 -5.407417 10.29715 
1 1 1    7   32   21 o   24.559   5.7110   6.9652   2.8498   6.1095   6.8155   7.1466   3.1372   24.106   9.5432   25.013   6.2761 -0.9063454 11.42203 
1 1 1    7   32   22 o   41.131   6.0227   21.373   2.7566   20.054   9.5472   21.493   2.8792   36.586   11.626   45.675   3.1518 -9.089344 12.04543 
1 1 1    7   32   23 o   45.095   4.4872   23.828   2.7315   21.753   6.7857   24.229   2.9840   41.705   8.4303   48.485   3.0772 -6.780415 8.974386 
1 1 1    7   32   24 o   33.576   5.4482   11.734   2.9432   19.206   6.9476   10.100   3.2492   37.486   9.2998   29.666   5.6787 7.819805 10.89649 
1 1 1    7   32   25 o   44.628   4.7940   25.051   2.7917   21.233   7.0266   25.767   3.0420   39.438   9.0890   49.819   3.0531 -10.38169 9.588043 
1 1 1    7   33    0 o   30.327   9.3961   10.310   6.8429   25.086   11.555   2.3296   8.4921   42.666   14.971   17.989   11.358 0.000000 0.000000 
1 1 1    7   33    1 o   36.483   6.6426   13.923   4.8454   19.254   7.7832   10.549   6.1914   41.767   9.5252   31.200   9.2610 10.56606 13.28516 
1 1 1    7   33    2 o   46.413   4.4893   19.591   3.3390   26.797   7.9484   18.047   3.6794   50.637   7.8485   42.189   4.3607 8.447590 8.978525 
1 1 1    7   33    3 o   76.268   3.1618   58.560   3.7773   59.758   8.6983   58.282   4.1933   76.404   5.6923   76.132   2.7540 0.2718964 6.323514 
1 1 1    7   33    4 o   94.919   2.7860   90.403   4.3708   92.389   9.3791   89.852   4.9399   95.283   4.9217   94.556   2.6122 0.7268829 5.571987 
1 1 1    7   33    5 o   65.647   5.8264   53.507   4.0185   36.475   12.425   55.497   4.2467   57.020   11.297   74.275   2.8588 -17.25438 11.65285 
1 1 1    7   33    6 o   74.134   3.5808   56.855   4.7833   54.007   8.8434   58.032   5.6869   72.487   6.1000   75.781   3.7522 -3.293625 7.161633 
1 1 1    7   33    7 o   58.876   3.9978   36.527   3.4574   34.036   8.4077   37.034   3.7930   57.131   7.3583   60.622   3.1284 -3.491085 7.995676 
1 1 1    7   33    8 o   32.671   6.0657   10.421   3.2356   13.805   7.9413   9.7472   3.5431   35.101   10.503   30.242   6.0717 4.858744 12.13138 
1 1 1    7   33    9 o   34.698   5.7338   9.9103   2.9283   19.211   8.0765   8.5027   3.1421   41.166   9.9135   28.231   5.7645 12.93472 11.46766 
1 1 1    7   33   10 o   40.588   5.2587   16.678   3.0123   19.291   7.8678   16.229   3.2607   41.234   9.6931   39.943   4.0817 1.291183 10.51749 
1 1 1    7   33   11 o   47.689   4.2398   22.021   2.8297   26.050   7.7141   21.395   3.0417   49.400   7.8078   45.977   3.3079 3.423119 8.479585 
1 1 1    7   33   12 o   52.857   3.9746   25.150   3.6765   37.723   7.8084   21.569   4.1673   59.856   6.5226   45.858   4.5438 13.99828 7.949234 
1 1 1    7   33   13 o   74.559   3.0865   56.604   3.5085   57.915   8.3422   56.322   3.8672   74.432   5.6039   74.687   2.5889 -0.2553101 6.173051 
1 1 1    7   33   14 o   31.477   5.7030   14.428   3.1136  -1.0992   10.558   15.907   3.2585   23.602   10.628   39.352   4.1402 -15.75043 11.40604 
1 1 1    7   33   15 o   15.665   5.1990  -2.9246   2.5661   1.0416   7.2344  -3.4954   2.7446   21.240   9.2097   10.090   4.8271 11.15060 10.39806 
1 1 1    7   33   16 o   25.174   4.8493   8.0996   2.5011   1.9674   5.9386   9.4219   2.7576   20.258   8.5479   30.090   4.5821 -9.832573 9.698626 
1 1 1    7   33   17 f   24.186   6.5678   4.3236   2.6553   9.7134   9.9692   3.9120   2.7548   29.216   11.549   19.156   6.2573 10.05985 13.13563 
1 1 1    7   33   18 o   47.960   4.5744   25.859   3.2957   24.670   7.3561   26.158   3.6864   45.575   8.3842   50.346   3.6611 -4.770657 9.148717 
1 1 1    7   33   19 o   34.518   5.4651   13.181   3.0313   15.267   7.0678   12.711   3.3555   34.394   9.7986   34.642   4.8431 -0.2485046 10.93015 
1 1 1    7   33   20 o   28.851   5.7129   8.9854   2.7419   12.273   6.9351   8.3763   2.9852   30.386   9.9282   27.317   5.6551 3.069092 11.42578 
1 1 1    7   33   21 o   26.022   4.8744   9.6804   2.9276  -0.1213   6.7178   11.978   3.2528   18.684   8.4422   33.361   4.8751 -14.67697 9.748713 
1 1 1    7   33   22 o   23.632   5.2207   7.2553   2.5353   2.5479   7.0004   7.9659   2.7200   20.620   9.0007   26.643   5.2925 -6.023712 10.44142 
1 1 1    7   33   23 o   17.913   5.4031   2.6610   2.6245  -8.1148   10.244   3.4179   2.7151   18.208   8.8540   17.619   6.1951 0.5897236 10.80614 
1 1 1    7   33   24 o   27.411   5.2810   0.0000   0.0000  ?   ?    8.6468   2.7919  ?   ?    27.411   5.2810      ?      ? 
1 1 1    7   34    0 o  104.828   6.6773  113.377   13.883  113.377   13.883  ?   ?   104.828   6.6773  ?   ?  0.000000 0.000000 
1 1 1    7   34    1 o   34.502   6.7510   12.997   5.1941   19.806   7.3957   6.3705   7.2964   42.279   9.0131   26.725   10.053 15.55441 13.50199 
1 1 1    7   34    2 o   54.462   3.8569   25.596   3.2236   38.793   8.2907   23.245   3.4989   61.003   6.7953   47.921   3.6507 13.08216 7.713843 
1 1 1    7   34    3 o   66.474   3.4258   45.069   3.5093   45.315   8.2064   45.014   3.8822   66.122   6.2055   66.826   2.9047 -0.7042389 6.851630 
1 1 1    7   34    4 o   35.810   5.6309   11.073   3.1598   19.919   7.8002   9.3363   3.4561   42.091   9.4921   29.529   6.0604 12.56184 11.26181 
1 1 1    7   34    5 o   54.013   6.1438   37.768   3.5408   24.651   10.992   39.287   3.7402   45.631   11.916   62.396   2.9971 -16.76585 12.28758 
1 1 1    7   34    6 o   68.255   3.7654   47.902   4.5362   48.090   8.7787   47.834   5.2983   67.880   6.4663   68.630   3.8600 -0.7496262 7.530829 
1 1 1    7   34    7 o   28.270   5.5854   9.6097   2.9684   3.4242   7.8099   10.654   3.2092   24.332   9.9984   32.208   4.9820 -7.876209 11.17086 
1 1 1    7   34    8 o   24.935   5.5596   7.1949   2.7826   1.0440   7.7197   8.1134   2.9831   22.346   9.5981   27.525   5.6135 -5.179058 11.11911 
1 1 1    7   34    9 o   25.801   6.1015   5.2722   2.8069   11.079   7.4515   4.3119   3.0301   31.253   10.291   20.350   6.5580 10.90302 12.20305 
1 1 1    7   34   10 o   21.467   5.8746   3.7283   2.8058   3.4475   7.4653   3.7745   3.0278   23.596   9.7473   19.338   6.5601 4.257725 11.74920 
1 1 1    7   34   11 o   21.879   6.0097   3.7860   3.0861   4.7390   7.3613   3.5828   3.3992   24.436   9.8291   19.323   6.9178 5.113684 12.01949 
1 1 1    7   34   12 o   46.329   4.6121   22.200   2.8674   24.622   7.6766   21.807   3.0911   46.381   8.5983   46.278   3.3397 0.1026840 9.224177 
1 1 1    7   34   13 o   24.761   5.9331   6.1105   2.7237   6.9945   7.5524   5.9783   2.9202   26.280   10.132   23.242   6.1756 3.038067 11.86617 
1 1 1    7   34   14 o   44.242   6.4454   22.394   2.8981   23.705   11.223   22.301   2.9999   41.726   12.485   46.757   3.2080 -5.030437 12.89082 
1 1 1    7   34   15 f   42.306   5.3540   26.517   2.8134   12.323   7.4958   28.844   3.0353   31.358   10.322   53.253   2.8499 -21.89514 10.70790 
1 1 1    7   34   16 o   58.773   4.7725   34.756   3.0047   42.697   10.922   34.105   3.1253   59.648   9.1554   57.899   2.6990 1.749054 9.544976 
1 1 1    7   34   17 o   75.882   4.1869   61.758   4.0696   63.441   11.696   61.526   4.3408   74.081   7.8939   77.683   2.7939 -3.602295 8.373774 
1 1 1    7   34   18 o   23.075   5.0917   6.8372   2.5363   0.4768   6.8460   7.8491   2.7306   19.536   8.6845   26.615   5.3180 -7.079000 10.18345 
1 1 1    7   34   19 o   19.581   5.3478   3.8636   2.4925   1.1125   6.9097   4.2752   2.6725   19.725   8.7519   19.436   6.1483 0.2893333 10.69570 
1 1 1    7   34   20 o   20.292   5.2096   4.3689   2.3792   4.3122   5.4411   4.3823   2.6455   20.978   8.4454   19.607   6.1020 1.371572 10.41916 
1 1 1    7   34   21 o   30.839   5.5133   0.0000   0.0000  ?   ?    10.821   3.2777  ?   ?    30.839   5.5133      ?      ? 
1 1 1    7   34   22 o   14.567   4.9968  -1.1969   2.5752 -12.9043   10.481  -0.4447   2.6566   17.043   8.4146   12.091   5.3914 4.952434 9.993617 
1 1 1    7   35    0 o   54.164   7.5872   35.641   6.8268   28.373   10.762   40.535   8.8310   46.875   13.269   61.452   7.3618 0.000000 0.000000 
1 1 1    7   35    1 o   71.741   5.1582   56.663   6.4355   50.434   12.233   59.047   7.5672   67.771   9.0252   75.712   4.9974 -7.941071 10.31639 
1 1 1    7   35    2 o   57.947   3.6942   36.516   3.2466   31.812   7.4316   37.625   3.6092   54.881   6.7706   61.013   2.9577 -6.132179 7.388440 
1 1 1    7   35    3 o   73.568   2.9865   52.563   3.4871   60.069   8.0983   50.855   3.8636   76.155   5.3170   70.981   2.7216 5.174042 5.973017 
1 1 1    7   35    4 o   21.617   5.9775   4.0863   3.0224  -3.2919   9.5152   4.9143   3.1875   21.745   9.9010   21.489   6.7000 0.2552891 11.95492 
1 1 1    7   35    5 o   64.528   3.3205   43.436   3.3832   42.025   7.5750   43.788   3.7813   63.262   5.9870   65.794   2.8736 -2.532269 6.640956 
1 1 1    7   35    6 o   63.983   3.5788   41.146   4.2361   46.095   7.7800   39.060   5.0503   66.226   5.8738   61.740   4.0900 4.486038 7.157502 
1 1 1    7   35    7 o   66.774   3.3137   46.553   3.3108   45.363   7.9439   46.804   3.6422   65.512   6.0629   68.037   2.6767 -2.524269 6.627475 
1 1 1    7   35    8 o   72.356   3.2849   59.141   3.6715   46.040   7.9430   62.700   4.1404   65.963   6.0208   78.748   2.6289 -12.78552 6.569725 
1 1 1    7   35    9 o   44.755   5.1389   25.601   3.0758   16.957   7.3907   27.412   3.3827   37.611   9.7474   51.899   3.2589 -14.28812 10.27775 
1 1 1    7   35   10 o   74.191   3.1700   57.730   3.7702   55.815   8.2633   58.233   4.2369   72.608   5.6904   75.775   2.7957 -3.167709 6.340065 
1 1 1    7   35   11 o   26.566   5.9872   5.8400   2.6307   12.782   7.3697   4.8263   2.8162   32.165   10.214   20.968   6.2504 11.19715 11.97444 
1 1 1    7   35   12 o   56.845   3.8481   35.576   3.0621   32.138   7.7425   36.214   3.3339   53.976   7.1722   59.714   2.7916 -5.737568 7.696292 
1 1 1    7   35   13 o   45.872   6.3201   25.043   2.9782   24.965   10.948   25.049   3.0949   42.239   12.248   49.505   3.1258 -7.266403 12.64023 
1 1 1    7   35   14 o   40.526   5.3314   21.063   2.7809   15.764   7.5109   21.905   2.9936   34.834   10.159   46.219   3.2385 -11.38531 10.66276 
1 1 1    7   35   15 o   37.265   5.3840   18.860   2.6922   12.162   7.3987   19.883   2.8904   30.537   10.255   43.993   3.2850 -13.45615 10.76791 
1 1 1    7   35   16 o   38.215   6.3510   15.746   2.7631   21.665   10.404   15.297   2.8660   38.054   12.141   38.376   3.7341 -0.3221588 12.70205 
1 1 1    7   35   17 o   33.788   6.0747   13.965   2.4104   14.369   9.8541   13.939   2.4859   30.892   11.667   36.684   3.3882 -5.791950 12.14946 
1 1 1    7   35   18 o   23.814   5.6225   7.4713   2.9366  -2.4479   9.9820   8.4111   3.0726   20.505   9.6147   27.123   5.8315 -6.617905 11.24493 
1 1 1    7   35   19 o   37.056   6.3284   15.238   2.8315   22.388   10.167   14.636   2.9481   36.891   12.021   37.221   3.9602 -0.3302193 12.65672 
1 1 1    7   35   20 o   27.163   5.0424   11.317   2.5766   0.2630   8.6903   12.382   2.6979   20.145   9.2805   34.180   3.9466 -14.03569 10.08481 
1 1 1    7   35   21 o   20.528   5.9292   4.7519   3.1279   0.3520   10.506   5.1798   3.2765   20.570   9.6981   20.486   6.8241 0.8400726E-01 11.85835 
1 1 1    7   36    0 o   27.020   9.6099   12.463   6.3748   11.421   9.7454   13.243   8.4281   25.709   13.851   28.332   13.325 0.000000 0.000000 
1 1 1    7   36    1 o   51.828   4.1923   28.545   4.3155   30.103   5.8880   26.736   6.3436   53.562   5.4964   50.094   6.3317 3.468071 8.384577 
1 1 1    7   36    2 o   56.982   5.2937   33.149   3.0739   38.879   11.248   32.687   3.1956   57.160   10.207   56.804   2.8128 0.3558311 10.58735 
1 1 1    7   36    3 o   67.877   4.0088   50.574   3.7117   45.504   9.6814   51.447   4.0188   64.497   7.5053   71.256   2.8200 -6.758690 8.017605 
1 1 1    7   36    4 f   42.363   4.7639   19.795   2.8877   19.194   6.9614   19.920   3.1736   40.580   8.8238   44.147   3.5944 -3.566662 9.527788 
1 1 1    7   36    5 o   32.603   5.5190   10.363   2.8564   15.491   6.9722   9.3281   3.1313   35.870   9.5475   29.335   5.5394 6.535721 11.03808 
1 1 1    7   36    6 o   21.377   5.9451   3.9324   3.6888   0.2629   7.0384   5.3221   4.3314   20.327   8.9476   22.426   7.8305 -2.099012 11.89024 
1 1 1    7   36    7 o   40.514   5.3118   21.118   2.9621   14.492   7.3196   22.415   3.2392   34.223   10.044   46.804   3.4604 -12.58108 10.62360 
1 1 1    7   36    8 o   18.220   5.5612  -2.1620   2.7401   7.0819   7.2120  -3.7214   2.9622   25.979   9.9315   10.461   5.0071 15.51842 11.12233 
1 1 1    7   36    9 o   37.858   5.1406   13.980   2.8058   19.756   7.3959   13.008   3.0325   40.319   9.3463   35.398   4.2834 4.920860 10.28112 
1 1 1    7   36   10 o   50.362   4.0698   25.984   3.2963   29.587   7.4384   25.103   3.6771   51.399   7.2359   49.324   3.7275 2.074928 8.139553 
1 1 1    7   36   11 o   32.188   5.3917   12.690   2.4351   10.538   7.2818   12.961   2.5838   28.937   10.148   35.438   3.6456 -6.500759 10.78337 
1 1 1    7   36   12 o   25.112   5.5376   7.4945   2.5863   4.9290   7.3505   7.8569   2.7630   23.529   9.6895   26.694   5.3640 -3.164673 11.07518 
1 1 1    7   36   13 o   21.946   5.8047   4.4155   2.6741   6.6894   6.9448   4.0196   2.8975   24.676   9.6744   19.216   6.4173 5.460155 11.60934 
1 1 1    7   36   14 o   46.022   5.9780   19.851   2.8426   34.294   11.095   18.836   2.9408   49.372   11.449   42.671   3.4459 6.701035 11.95607 
1 1 1    7   36   15 o   22.121   6.3510   4.1586   2.6875   6.5929   10.487   3.9876   2.7803   25.332   11.037   18.911   6.2862 6.420658 12.70199 
1 1 1    7   36   16 o   22.906   5.7396   6.2411   2.6779   0.6274   9.6559   6.7088   2.7872   21.640   9.8911   24.171   5.8255 -2.530731 11.47911 
1 1 1    7   36   17 o   32.176   6.5109   12.321   3.1236   16.479   10.692   11.933   3.2661   31.226   12.052   33.126   4.9298 -1.900845 13.02172 
1 1 1    7   36   18 o   29.240   6.0983   10.586   2.6489   11.395   10.423   10.530   2.7388   27.160   11.386   31.319   4.3725 -4.159325 12.19657 
1 1 1    7   36   19 o   22.918   6.6955   0.6395   2.5866   22.132   10.743  -0.6831   2.6650   34.041   12.287   11.794   5.3238 22.24707 13.39095 
1 1 1    7   37    0 o   32.183   9.0521   16.841   5.9577   12.898   10.231   18.864   7.3282   26.642   14.238   37.725   11.182 0.000000 0.000000 
1 1 1    7   37    1 o   21.623   6.1703   3.2531   4.1771   5.9310   6.2108   1.0414   5.6443   24.198   9.2264   19.048   8.1953 5.149376 12.34055 
1 1 1    7   37    2 o   21.308   6.1838   2.9339   2.4731   5.2756   9.4257   2.7608   2.5629   25.730   10.809   16.887   6.0107 8.842941 12.36758 
1 1 1    7   37    3 o   18.662   6.1656   0.0000   0.0000  ?   ?    3.6810   2.6747  ?   ?    18.662   6.1656      ?      ? 
1 1 1    7   37    4 o   28.687   5.6176   9.0726   2.6809   10.101   6.9210   8.8910   2.9079   28.798   9.9134   28.575   5.2872 0.2232704 11.23520 
1 1 1    7   37    5 o   52.314   3.6205   26.479   2.8621   33.149   7.1718   25.215   3.1214   54.970   6.5233   49.659   3.1428 5.311348 7.240929 
1 1 1    7   37    6 o   35.866   5.1772   12.380   2.6573   18.664   7.2205   11.395   2.8578   38.698   9.4075   33.034   4.3256 5.663998 10.35430 
1 1 1    7   37    7 o   38.983   4.9583   15.136   2.7616   20.660   7.2290   14.192   2.9883   41.018   9.0546   36.948   4.0438 4.070240 9.916532 
1 1 1    7   37    8 o   33.474   5.4915   12.989   2.7912   13.049   7.2131   12.979   3.0270   31.715   10.108   35.233   4.2958 -3.518038 10.98292 
1 1 1    7   37    9 o   56.177   3.9086   35.377   3.4511   31.446   7.5007   36.432   3.8869   52.794   7.1037   59.559   3.2631 -6.764488 7.817299 
1 1 1    7   37   10 o   30.303   6.7423   9.0235   2.8264   15.961   10.948   8.5280   2.9255   32.881   12.325   27.725   5.4707 5.156279 13.48467 
1 1 1    7   37   11 o   35.722   6.0705   19.860   3.7952   7.0724   10.743   21.683   4.0568   26.173   11.284   45.270   4.4807 -19.09674 12.14101 
1 1 1    7   37   12 o   31.593   4.5449   0.0000   0.0000  ?   ?    10.626   2.8717  ?   ?    31.593   4.5449      ?      ? 
1 1 1    7   37   13 o   28.135   6.7119   7.9444   2.8650   15.079   10.685   7.3918   2.9739   30.941   12.027   25.329   5.9626 5.611740 13.42378 
1 1 1    7   37   14 o   25.245   5.6566   8.5406   2.7572  -0.1773   10.410   9.1982   2.8593   21.736   10.068   28.754   5.1592 -7.018044 11.31325 
1 1 1    7   37   15 o   26.720   6.6160   7.1103   2.7107   15.015   10.474   6.5429   2.8064   29.822   11.823   23.618   5.9418 6.203463 13.23197 
1 1 1    7   37   16 o   21.336   5.8859   4.8590   2.5448   1.6217   10.500   5.0610   2.6230   21.913   10.135   20.758   5.9873 1.154989 11.77180 
1 1 1    7   37   17 o   29.543   8.0505   14.831   6.5331   19.842   10.801   11.939   8.2043   31.949   12.171   27.137   10.540 4.812744 16.10096 
1 1 1    7   38    0 o   35.118   9.3657   18.476   5.9875   21.620   9.7966   16.600   7.5648   37.013   14.117   33.222   12.311 0.000000 0.000000 
1 1 1    7   38    1 o   35.600   5.9554   15.384   4.1786   15.670   5.9797   15.110   5.8415   35.909   8.4561   35.291   8.3883 0.6181946 11.91089 
1 1 1    7   38    2 o   31.961   6.5837   13.208   4.4359   11.370   7.6927   14.124   5.4295   29.603   10.426   34.320   8.0422 -4.716785 13.16734 
1 1 1    7   38    3 o   21.381   6.7339   0.5599   4.6596   6.1766   10.487  -0.8217   5.2012   26.081   11.194   16.682   7.4883 9.398569 13.46789 
1 1 1    7   38    4 o   30.685   7.0346   12.590   4.6892   8.9780   10.839   13.422   5.2012   27.903   11.649   33.468   7.8899 -5.565096 14.06924 
1 1 1    7   38    5 o   16.358   4.8718   1.7433   2.1614  -2.7604   6.4216   2.3187   2.2953   17.117   7.9205   15.600   5.6747 1.516420 9.743555 
1 1 1    7   38    6 o   16.653   4.9185   1.6959   2.5153  -0.1338   5.2260   2.2475   2.8695   17.116   7.6005   16.190   6.2450 0.9262390 9.837048 
1 1 1    7   38    7 o   38.613   6.0539   23.166   2.9137   11.286   10.570   24.143   3.0311   28.781   11.697   48.444   3.1284 -19.66279 12.10773 
1 1 1    7   38    8 o   29.090   5.7079   11.690   2.6069   4.1367   10.436   12.192   2.6922   24.075   10.712   34.105   3.9469 -10.03085 11.41577 
1 1 1    7   38    9 o   24.612   5.7708   7.6957   2.7076   0.2677   10.589   8.2152   2.8006   22.151   10.220   27.073   5.3631 -4.922333 11.54155 
1 1 1    7   38   10 o   27.980   5.9329   10.257   2.8502   4.7672   10.909   10.659   2.9528   24.411   10.904   31.548   4.6798 -7.137302 11.86588 
1 1 1    7   38   11 o   26.868   6.9114   7.5540   3.6336   14.439   9.8925   6.4802   3.9066   30.564   11.647   23.171   7.4443 7.393013 13.82281 
1 1 1    7   38   12 o   30.202   5.9776   12.269   2.7469   9.3937   10.494   12.481   2.8462   26.151   11.210   34.253   4.1546 -8.102299 11.95519 
1 1 1    7   38   13 o   24.484   5.9148   8.2696   3.3109  -0.0265   10.558   9.1745   3.4868   21.231   9.9427   27.737   6.4093 -6.506445 11.82952 
1 1 1    7   38   14 o   23.427   6.4160   5.9351   2.9870   8.5560   10.538   5.7062   3.1147   25.141   11.008   21.712   6.5939 3.429327 12.83206 
1 1 1    7   39    0 o   16.679   7.6495   2.6713   5.5564   4.4065   9.4704   1.7604   6.8614   18.298   11.755   15.059   9.7913 0.000000 0.000000 
1 1 1    7   39    1 o   17.284   5.5641  -0.9489   4.1617  -1.0276   6.5929  -0.8968   5.3659   18.014   8.2128   16.554   7.5089 1.459913 11.12811 
1 1 1    7   39    2 o   23.895   6.5521   6.4521   4.1461   7.5712   7.9869   6.0393   4.8508   25.114   10.182   22.676   8.2495 2.438120 13.10429 
1 1 1    7   39    3 o   23.830   6.9282   5.7793   4.5055   7.5520   10.359   5.3657   5.0035   25.772   11.095   21.889   8.3001 3.882969 13.85642 
1 1 1    7   39    4 f   38.418   6.9982   18.641   4.6541   22.631   10.775   17.726   5.1603   37.376   12.375   39.459   6.5387 -2.083004 13.99636 
1 1 1    7   39    5 o   23.363   6.8620   5.2033   4.4742   7.7119   10.027   4.5796   4.9996   25.757   10.997   20.968   8.2110 4.788473 13.72403 
1 1 1    7   39    6 o   25.602   7.0059   7.5425   4.3708   10.340   9.9564   6.8746   4.8647   27.489   11.291   23.714   8.2968 3.775478 14.01185 
1 1 1    7   39    7 o   22.088   6.3571   5.1895   4.2663  -0.9918   9.8861   6.6041   4.7293   20.919   9.7364   23.256   8.1764 -2.337288 12.71421 
1 1 1    7   39    8 o   34.340   7.6828   18.619   6.0202   15.923   10.737   19.855   7.2707   30.658   12.027   38.022   9.5630 -7.363825 15.36557 
1 1 1    7   39    9 o   24.932   7.1199   4.5438   3.7568   18.768   11.037   2.6797   3.9954   32.202   12.293   17.663   7.1868 14.53884 14.23984 
1 1 1    7   39   10 o   26.436   7.3099   9.8157   5.2699   10.231   10.666   9.6815   6.0615   26.419   11.313   26.454   9.2608 -0.3502083E-01 14.61980 
1 1 1    7   39   11 o   18.243   8.1047   0.0000   0.0000  ?   ?    1.2572   5.9508  ?   ?    18.243   8.1047      ?      ? 
1 1 1    7   39   12 o   29.324   7.0347   11.196   3.8092   18.826   10.960   10.148   4.0624   30.502   12.094   28.146   7.1899 2.356770 14.06949 
1 1 1    7   40    0 o   11.635   8.4110 -10.0331   8.9908 -10.0331   8.9908  ?   ?    11.635   8.4110  ?   ?  0.000000 0.000000 
1 1 1    7   40    1 o   17.170   8.3003   0.0000   0.0000  ?   ?   -6.8998   8.6839  ?   ?    17.170   8.3003      ?      ? 
1 1 1    7   40    2 o   21.089   6.8454   1.2208   6.4838   3.7664   9.9372  -0.6663   8.5560   22.600   10.237   19.577   9.0911 3.022882 13.69086 
1 1 1    7   40    3 o   31.775   7.7245   16.494   6.5165   9.5600   10.046   21.531   8.5624   25.941   11.039   37.609   10.808 -11.66788 15.44895 
1 1 1    7   40    4 o   19.806   6.3517   1.3011   3.9462   5.5211   10.378   0.5878   4.2667   23.707   10.611   15.905   6.9840 7.801980 12.70336 
1 1 1    7   40    5 o   27.111   7.5009   10.376   5.5394   13.403   10.263   9.1315   6.5801   28.537   11.553   25.684   9.5696 2.852385 15.00178 
1 1 1    7   40    6 o   34.587   7.6559   17.873   5.5428   21.665   10.436   16.383   6.5417   34.918   12.158   34.257   9.3072 0.6606522 15.31175 
1 1 1    7   40    7 o   27.013   7.1400   9.2212   4.1637   15.852   10.628   8.0188   4.5255   29.391   11.815   24.635   8.0200 4.756390 14.28004 
1 1 1    7   40    8 f   22.816   7.0551   4.5790   5.2881   14.260   10.730   1.4733   6.0774   27.486   11.539   18.146   8.1213 9.339727 14.11028 
1 1 1    8    0    0 o  248.989   7.7055   0.0000   0.0000  ?   ?   622.196   38.291  ?   ?   248.989   7.7055 0.000000 0.000000 
1 1 1    8    0    1 o  472.507   10.234  2250.77   96.511  2263.05  137.229  2238.75  135.758  473.776   14.512  471.239   14.434 0.000000 0.000000 
1 1 1    8    0    2 o  131.590   3.1217  173.828   8.1952  174.765   11.651  172.910   11.529  131.941   4.4261  131.240   4.4034 0.000000 0.000000 
1 1 1    8    0    3 o   82.942   2.1036   69.948   3.3230   66.056   5.5122   72.169   4.1650   81.046   3.4137   84.838   2.4592 0.000000 0.000000 
1 1 1    8    0    4 o  194.193   3.0455  377.881   11.815  377.022   16.699  378.742   16.719  193.972   4.3093  194.415   4.3046 0.000000 0.000000 
1 1 1    8    0    5 o  165.374   2.6429  274.010   8.7307  275.104   12.430  272.944   12.266  165.699   3.7550  165.049   3.7201 0.000000 0.000000 
1 1 1    8    0    6 o   19.637   4.6524   5.0297   1.6371   4.5294   2.4708   5.4212   2.1858   18.130   7.1325   21.144   5.9754 0.000000 0.000000 
1 1 1    8    0    7 f  266.357   4.1034  711.157   21.833  702.913   30.558  719.754   31.205  264.781   5.7766  267.932   5.8295 0.000000 0.000000 
1 1 1    8    0    8 o  164.266   2.6338  270.338   8.6414  272.107   12.353  268.642   12.093  164.791   3.7523  163.742   3.6969 0.000000 0.000000 
1 1 1    8    0    9 o   99.879   1.8649   99.994   3.7191   99.093   5.2851  100.878   5.2346   99.430   2.6619  100.327   2.6127 0.000000 0.000000 
1 1 1    8    0   10 o  238.487   3.7040  569.624   17.642  579.224   25.371  560.638   24.547  240.430   5.2819  236.543   5.1943 0.000000 0.000000 
1 1 1    8    0   11 o  156.966   3.0931  247.181   9.2419  247.506   11.463  246.576   15.622  157.177   3.6509  156.754   4.9941 0.000000 0.000000 
1 1 1    8    0   12 o  654.959   9.9711  4310.71  130.477  4296.45  184.001  4325.12  185.048  653.872   14.085  656.046   14.118 0.000000 0.000000 
1 1 1    8    0   13 o  635.512   11.928  4036.97  141.197  3986.41  170.764  4146.27  251.053  630.002   13.567  641.022   19.623 0.000000 0.000000 
1 1 1    8    0   14 o  386.703   7.2260  1512.64   53.223  1463.09   89.141  1540.08   66.347  381.495   11.707  391.911   8.4733 0.000000 0.000000 
1 1 1    8    0   15 o  415.549   6.3505  1731.56   52.719  1744.61   75.169  1718.93   73.957  417.087   9.0206  414.011   8.9410 0.000000 0.000000 
1 1 1    8    0   16 o  131.434   2.8454  175.097   7.1367  166.964   11.843  179.735   8.9429  128.942   4.6052  133.926   3.3434 0.000000 0.000000 
1 1 1    8    0   17 o  790.684   12.073  6302.59  190.693  6354.15  272.013  6252.76  267.409  793.838   17.151  787.529   16.995 0.000000 0.000000 
1 1 1    8    0   18 o  392.562   7.3900  1555.03   54.800  1530.87   93.809  1567.55   67.519  389.893   12.055  395.230   8.5506 0.000000 0.000000 
1 1 1    8    0   19 o  153.015   3.2258  232.882   9.3175  228.742   11.402  241.205   16.166  151.062   3.7792  154.969   5.2288 0.000000 0.000000 
1 1 1    8    0   20 o  259.966   4.0704  677.713   21.140  674.712   29.860  680.728   29.933  259.387   5.7623  260.544   5.7506 0.000000 0.000000 
1 1 1    8    0   21 o  224.245   3.5652  503.992   15.962  513.241   23.063  495.490   22.113  226.213   5.1035  222.277   4.9797 0.000000 0.000000 
1 1 1    8    0   22 o   98.997   2.5825   96.857   4.7383  102.889   8.5496   94.182   5.6925  101.108   4.2441   96.886   2.9437 0.000000 0.000000 
1 1 1    8    0   23 o  256.805   4.0243  661.996   20.645  655.459   28.993  668.719   29.404  255.519   5.6796  258.091   5.7027 0.000000 0.000000 
1 1 1    8    0   24 o   72.810   2.3078   53.272   3.3294   54.444   4.9861   52.328   4.4727   73.513   3.4070   72.107   3.1139 0.000000 0.000000 
1 1 1    8    0   25 o   55.432   3.9678   30.444   4.2129   38.074   6.9509   26.013   5.2967   60.785   5.8161   50.079   5.3988 0.000000 0.000000 
1 1 1    8    0   26 o  124.595   2.9387  153.196   6.7972  148.475   8.1679  163.830   12.258  121.633   3.3633  127.557   4.8201 0.000000 0.000000 
1 1 1    8    0   27 o  205.706   4.0854  422.996   15.726  417.522   19.100  434.514   27.708  203.883   4.6897  207.530   6.6909 0.000000 0.000000 
1 1 1    8    0   28 o  123.658   2.4165  153.518   5.9658  151.415   8.4327  155.624   8.4413  122.805   3.4393  124.511   3.3954 0.000000 0.000000 
1 1 1    8    0   29 o   92.231   2.6745   81.910   4.2158   78.574   4.8029   93.106   8.7990   88.464   2.7203   95.998   4.6055 0.000000 0.000000 
1 1 1    8    0   30 o  178.148   3.4683  321.272   10.787  323.258   12.546  315.638   21.128  179.497   3.4977  176.799   5.9901 0.000000 0.000000 
1 1 1    8    0   31 o   70.953   3.1676   51.014   4.2744   50.633   5.3325   51.700   7.1492   70.741   3.7920   71.165   5.0749 0.000000 0.000000 
1 1 1    8    0   32 o   69.266   3.1345   50.764   3.7156   52.928   4.3448   44.871   7.1684   72.479   3.0085   66.053   5.4999 0.000000 0.000000 
1 1 1    8    0   33 o   87.701   2.7777   80.815   4.3044   84.807   5.1134   71.108   7.9741   91.834   2.7897   83.568   4.8042 0.000000 0.000000 
1 1 1    8    0   34 f   40.861   4.7347   17.828   3.0134   17.433   3.4711   19.037   6.0717   40.912   4.3282   40.810   8.4225 0.000000 0.000000 
1 1 1    8    0   35 o   14.540   6.1238   1.5117   2.6810   0.2536   3.0783   5.4636   5.4559   10.259   6.6291   18.821   10.299 0.000000 0.000000 
1 1 1    8    0   36 o   36.986   5.5479   16.953   3.3153   19.406   4.1927   12.860   5.4156   42.779   5.0170   31.192   9.8967 0.000000 0.000000 
1 1 1    8    0   37 o   38.326   5.1490   16.287   3.2902   15.807   3.9805   17.323   5.8460   38.848   5.1634   37.803   8.9101 0.000000 0.000000 
1 1 1    8    0   38 o   40.925   5.2271   18.103   4.1659   18.103   4.1659  ?   ?    40.925   5.2271  ?   ?  0.000000 0.000000 
1 1 1    8    0   39 o   32.977   11.106   15.724   6.5289   15.724   6.5289  ?   ?    32.977   11.106  ?   ?  0.000000 0.000000 
1 1 1    8    1    0 o  617.129   11.566  3840.29  134.163  3849.56  232.956  3835.68  164.113  616.759   18.925  617.499   13.302 0.000000 0.000000 
1 1 1    8    1    1 o  315.733   4.4051  999.378   27.272  996.523   43.003  1001.30   35.272  315.292   6.8196  316.174   5.5780 -0.8824768 8.810257 
1 1 1    8    1    2 o  357.944   4.7434  1276.67   31.731  1306.30   56.223  1262.81   38.438  360.817   7.7911  355.071   5.4127 5.745697 9.486773 
1 1 1    8    1    3 o   55.995   1.3837   31.568   1.5351   33.151   2.0672   29.622   2.2921   57.571   1.7953   54.419   2.1060 3.152561 2.767392 
1 1 1    8    1    4 o  236.293   2.7877  558.179   13.017  554.397   17.110  563.377   20.057  235.361   3.6349  237.225   4.2275 -1.864594 5.575323 
1 1 1    8    1    5 o  290.974   3.1502  847.682   18.332  850.966   26.029  844.450   25.823  291.533   4.4642  290.416   4.4458 1.116852 6.300327 
1 1 1    8    1    6 o  172.784   2.0966  297.460   7.1348  305.796   11.173  291.719   9.2716  174.812   3.1956  170.756   2.7149 4.055298 4.193144 
1 1 1    8    1    7 o  286.071   3.1009  819.474   17.741  821.151   25.142  817.811   25.039  286.362   4.3899  285.780   4.3808 0.5820618 6.201791 
1 1 1    8    1    8 o  184.591   2.0578  340.915   7.5968  339.674   10.707  342.172   10.780  184.253   2.9056  184.929   2.9147 -0.6758728 4.115541 
1 1 1    8    1    9 o  263.825   3.1031  694.746   16.145  708.219   25.125  685.271   21.071  265.978   4.7231  261.672   4.0262 4.305450 6.206261 
1 1 1    8    1   10 o  190.313   2.2901  360.856   8.5878  353.956   11.171  370.824   13.428  188.104   2.9695  192.521   3.4873 -4.417099 4.580269 
1 1 1    8    1   11 o  107.071   1.3903  114.535   2.9746  111.909   4.1050  117.439   4.3163  105.780   1.9404  108.362   1.9916 -2.582001 2.780562 
1 1 1    8    1   12 o  140.902   1.8357  198.115   5.0972  201.287   7.9454  195.896   6.6447  141.856   2.8005  139.949   2.3740 1.907043 3.671314 
1 1 1    8    1   13 o  383.981   5.3407  1486.24   40.687  1565.43   55.116  1391.42   60.315  395.342   6.9707  372.621   8.0934 22.72168 10.68143 
1 1 1    8    1   14 o  251.320   3.6102  610.547   17.120  696.790   30.478  570.796   20.692  263.808   5.7766  238.832   4.3320 24.97600 7.220496 
1 1 1    8    1   15 o  201.130   2.4339  405.697   9.7378  415.114   13.194  394.430   14.432  203.705   3.2384  198.555   3.6343 5.149506 4.867798 
1 1 1    8    1   16 o  235.365   2.6106  553.526   12.277  570.154   17.848  538.593   16.914  238.714   3.7384  232.016   3.6450 6.698029 5.221241 
1 1 1    8    1   17 o  234.469   2.6090  549.611   12.226  537.274   16.918  563.098   17.689  231.719   3.6505  237.219   3.7284 -5.500244 5.218019 
1 1 1    8    1   18 o  340.682   3.9976  1163.23   26.968  1159.69   41.100  1165.91   35.738  340.183   6.0408  341.182   5.2374 -0.9997253 7.995107 
1 1 1    8    1   19 o  122.650   1.8898  149.943   4.6269  160.570   6.7980  140.771   6.3154  126.684   2.6831  118.617   2.6621 8.066719 3.779627 
1 1 1    8    1   20 o  203.104   2.4773  414.156   10.019  397.620   14.698  428.510   13.694  199.294   3.6875  206.913   3.3091 -7.618668 4.954551 
1 1 1    8    1   21 o   48.829   2.0812   24.022   2.0146   20.458   2.8593   27.536   2.8389   45.205   3.1626   52.453   2.7061 -7.248493 4.162335 
1 1 1    8    1   22 o  133.833   1.9641  179.002   5.2527  169.866   7.2698  188.981   7.5979  130.265   2.7904  137.401   2.7649 -7.135284 3.928195 
1 1 1    8    1   23 o  200.831   2.2867  403.966   9.1848  405.034   13.038  402.914   12.941  201.094   3.2418  200.569   3.2260 0.5253448 4.573464 
1 1 1    8    1   24 o  169.392   2.0029  285.794   6.7585  304.214   10.120  270.966   9.0801  174.286   2.9033  164.498   2.7599 9.787674 4.005809 
1 1 1    8    1   25 o   72.074   1.7008   52.008   2.4081   51.995   3.7781   52.017   3.1252   72.059   2.6215   72.089   2.1676 -0.3042603E-01 3.401603 
1 1 1    8    1   26 o   70.198   1.8052   49.437   2.4924   49.835   3.2499   48.869   3.8839   70.551   2.3032   69.845   2.7804 0.7063217 3.610456 
1 1 1    8    1   27 o  110.577   1.7478  122.809   3.8296  119.836   5.7862  125.127   5.1086  109.370   2.6452  111.784   2.2850 -2.413895 3.495506 
1 1 1    8    1   28 o  205.281   2.7193  420.798   11.123  449.905   16.628  397.222   14.964  211.652   3.9281  198.910   3.7615 12.74214 5.438644 
1 1 1    8    1   29 o  123.408   1.8599  152.292   4.5043  154.432   7.1143  150.860   5.8193  124.104   2.8663  122.713   2.3711 1.391762 3.719886 
1 1 1    8    1   30 o   76.545   1.7389   58.706   2.6615   58.207   3.7175   59.231   3.8120   76.213   2.4389   76.878   2.4792 -0.6648865 3.477781 
1 1 1    8    1   31 o  114.015   1.9918  130.405   4.5406  132.617   6.5185  128.320   6.3284  114.951   2.8353  113.079   2.7982 1.872757 3.983601 
1 1 1    8    1   32 o  121.732   1.9095  145.649   4.5178  161.634   7.4693  136.428   5.6733  126.844   2.9443  116.619   2.4324 10.22471 3.819062 
1 1 1    8    1   33 o   59.186   2.6848   35.061   3.0948   36.864   5.0345   33.966   3.9236   60.333   4.1722   58.039   3.3802 2.294304 5.369665 
1 1 1    8    1   34 o   72.054   1.7841   52.241   2.5700   50.721   3.6420   53.750   3.6270   71.003   2.5647   73.106   2.4807 -2.103355 3.568107 
1 1 1    8    1   35 o   49.397   2.2949   24.639   2.2635   23.270   3.0974   26.207   3.3159   47.932   3.2311   50.862   3.2598 -2.929756 4.589745 
1 1 1    8    1   36 o   45.618   2.5185   21.432   2.2686   22.709   3.0374   19.821   3.4115   47.255   3.2139   43.981   3.8783 3.273449 5.036905 
1 1 1    8    1   37 o   35.977   3.5277   13.366   2.4888   14.788   4.0016   12.469   3.1784   37.379   5.3528   34.574   4.5965 2.804428 7.055471 
1 1 1    8    1   38 o   32.474   5.9045   13.067   3.7560   11.715   6.5033   13.744   4.6010   30.327   9.5909   34.620   6.8895 -4.293383 11.80893 
1 1 1    8    1   39 o   76.991   4.0062   65.317   6.1661   67.975   8.8310   62.789   8.6135   78.576   5.6194   75.405   5.7115 3.171120 8.012421 
1 1 1    8    2    0 o  197.827   3.0961  392.127   12.236  391.063   17.242  393.206   17.368  197.557   4.3686  198.096   4.3886 0.000000 0.000000 
1 1 1    8    2    1 o  379.549   4.0860  1443.25   31.016  1445.81   43.952  1440.72   43.776  379.883   5.7849  379.215   5.7719 0.6682434 8.171919 
1 1 1    8    2    2 o  160.481   1.9649  257.155   6.2248  260.751   9.6411  254.585   8.1516  161.436   2.9860  159.527   2.5549 1.909088 3.929898 
1 1 1    8    2    3 o  218.809   2.5951  478.942   11.229  480.675   17.233  477.663   14.803  219.140   3.9319  218.479   3.3878 0.6612854 5.190137 
1 1 1    8    2    4 o   54.598   1.2710   29.714   1.3856   31.827   2.0294   27.869   1.8963   56.410   1.7989   52.786   1.7962 3.623741 2.542092 
1 1 1    8    2    5 o  154.460   1.9019  238.634   5.8119  238.329   7.6739  239.044   8.9001  154.349   2.4859  154.570   2.8790 -0.2210693 3.803721 
1 1 1    8    2    6 o  295.227   3.1964  872.786   18.873  871.897   26.651  873.681   26.730  295.077   4.5160  295.378   4.5247 -0.3008728 6.392743 
1 1 1    8    2    7 o  219.268   2.4051  481.178   10.547  481.504   14.920  480.852   14.912  219.342   3.4010  219.194   3.4016 0.1486816 4.810192 
1 1 1    8    2    8 o  131.596   1.5571  173.010   4.0949  178.407   5.9394  168.121   5.6532  133.549   2.2237  129.643   2.1803 3.906189 3.114251 
1 1 1    8    2    9 f   96.650   1.4990   92.752   2.8850   86.356   3.8661  100.788   4.3338   92.918   2.0804  100.382   2.1586 -7.464043 2.997948 
1 1 1    8    2   10 o  346.538   4.0542  1200.29   27.728  1189.47   36.300  1215.44   42.964  344.702   5.2654  348.375   6.1663 -3.673767 8.108457 
1 1 1    8    2   11 o  187.413   2.0991  351.165   7.8648  345.161   10.939  357.591   11.316  185.756   2.9444  189.070   2.9925 -3.313980 4.198173 
1 1 1    8    2   12 o  251.419   2.9803  631.917   14.810  636.347   22.793  628.680   19.483  252.169   4.5194  250.669   3.8862 1.500412 5.960543 
1 1 1    8    2   13 o  211.262   3.0507  441.956   12.484  464.855   20.612  428.690   15.689  215.525   4.7819  207.000   3.7896 8.524582 6.101433 
1 1 1    8    2   14 o  188.616   2.1445  355.482   8.0834  365.605   11.715  346.283   11.168  191.175   3.0640  186.056   3.0012 5.118973 4.288956 
1 1 1    8    2   15 o   48.939   2.0777   24.052   2.0254   25.493   2.7995   22.469   2.9339   50.484   2.7727   47.394   3.0952 3.090336 4.155496 
1 1 1    8    2   16 o  375.085   4.3749  1412.55   32.736  1490.51   45.623  1329.81   47.001  385.804   5.9127  364.365   6.4497 21.43860 8.749740 
1 1 1    8    2   17 o  199.175   2.2641  396.076   9.0048  411.118   13.189  382.939   12.325  202.709   3.2531  195.641   3.1498 7.067352 4.528148 
1 1 1    8    2   18 o  134.756   2.0098  181.220   5.4055  188.468   7.9592  175.015   7.3643  137.249   2.8995  132.263   2.7840 4.986435 4.019679 
1 1 1    8    2   19 o   93.956   1.7168   88.337   3.1756   88.188   4.9461   88.441   4.1421   93.885   2.6341   94.026   2.2027 -0.1412354 3.433690 
1 1 1    8    2   20 o  219.338   3.0236  486.361   12.612  466.885   21.236  496.974   15.676  215.861   4.9188  222.816   3.5176 -6.955139 6.047194 
1 1 1    8    2   21 o  123.831   1.7461  152.554   4.2539  158.279   6.6998  148.688   5.5061  125.759   2.6637  121.903   2.2584 3.855980 3.492258 
1 1 1    8    2   22 o  151.715   1.8436  229.550   5.5779  240.967   8.2751  220.043   7.5511  155.156   2.6667  148.273   2.5463 6.882858 3.687164 
1 1 1    8    2   23 o   93.443   1.6252   86.530   2.9963   92.429   4.6980   82.486   3.8901   96.096   2.4444   90.790   2.1424 5.306213 3.250380 
1 1 1    8    2   24 o  141.064   1.7668  197.608   4.9579  214.474   7.5001  184.518   6.6075  146.363   2.5622  135.765   2.4334 10.59778 3.533578 
1 1 1    8    2   25 o  114.394   1.7420  127.789   3.8752  144.516   6.4165  118.185   4.8621  120.129   2.6707  108.659   2.2373 11.47034 3.483985 
1 1 1    8    2   26 o   79.628   1.5701   63.455   2.4996   64.309   3.5942   62.655   3.4785   80.146   2.2423   79.111   2.1985 1.035667 3.140250 
1 1 1    8    2   27 o  179.021   2.6348  313.430   8.5652  341.263   16.207  302.645   10.089  184.266   4.3978  173.775   2.9029 10.49135 5.269536 
1 1 1    8    2   28 o   96.145   1.9252   92.448   3.3212   93.049   6.2944   92.216   3.9098   96.318   3.2675   95.973   2.0369 0.3445740 3.850417 
1 1 1    8    2   29 o   78.807   1.7408   61.643   2.5970   64.040   4.5029   60.448   3.1790   79.920   2.8171   77.695   2.0458 2.225456 3.481615 
1 1 1    8    2   30 o  177.770   2.6133  320.075   8.8100  309.541   14.945  325.685   10.906  175.368   4.2610  180.172   3.0267 -4.803650 5.226587 
1 1 1    8    2   31 o   55.970   2.2907   31.507   2.5596   32.068   3.5345   30.888   3.7117   56.504   3.1277   55.436   3.3477 1.067814 4.581446 
1 1 1    8    2   32 o   70.327   2.0323   47.809   2.7835   57.963   4.6229   42.033   3.4864   75.946   3.0436   64.708   2.6939 11.23806 4.064567 
1 1 1    8    2   33 o   91.116   1.9671   82.663   3.5668   93.094   5.3665   74.409   4.7737   96.212   2.7889   86.019   2.7748 10.19305 3.934136 
1 1 1    8    2   34 o   34.075   3.3695   11.915   2.2004   15.300   3.2643   9.0960   2.9788   38.793   4.2074   29.358   5.2641 9.435335 6.738932 
1 1 1    8    2   35 o   41.108   2.6691   17.192   2.1850   17.103   2.9534   17.299   3.2475   41.024   3.5996   41.193   3.9419 -0.1685715 5.338101 
1 1 1    8    2   36 o   36.580   3.1059   14.132   2.2120   15.915   2.9477   11.834   3.3464   39.440   3.7370   33.721   4.9620 5.719082 6.211796 
1 1 1    8    2   37 o   64.984   3.0704   41.131   2.9685   48.196   7.5009   39.819   3.2323   67.296   5.5731   62.673   2.5787 4.623196 6.140754 
1 1 1    8    2   38 o   36.271   6.6522   16.674   4.8700   16.293   7.0085   17.029   6.7719   35.695   9.6048   36.847   9.2061 -1.151398 13.30431 
1 1 1    8    2   39 o   14.887   7.1967   0.0000   0.0000  ?   ?   -7.2451   6.5289  ?   ?    14.887   7.1967      ?      ? 
1 1 1    8    3    0 o   78.392   1.7395   61.632   2.7201   64.250   3.8774   59.096   3.8170   80.039   2.4271   76.746   2.4926 0.000000 0.000000 
1 1 1    8    3    1 o  201.898   2.2265  407.737   8.9882  402.226   12.543  413.554   12.887  200.497   3.1279  203.299   3.1694 -2.802170 4.452959 
1 1 1    8    3    2 o  180.797   2.0143  326.504   7.2746  316.992   9.9907  337.238   10.613  178.000   2.8064  183.594   2.8904 -5.593506 4.028641 
1 1 1    8    3    3 o  354.936   4.1400  1259.87   29.005  1278.34   44.939  1246.68   37.973  357.103   6.2921  352.769   5.3821 4.334106 8.279982 
1 1 1    8    3    4 o   83.696   1.2323   69.845   2.0596   74.321   3.0153   65.930   2.8199   86.202   1.7490   81.190   1.7366 5.012070 2.464696 
1 1 1    8    3    5 o  242.089   2.8495  587.410   13.679  592.389   18.236  581.006   20.684  243.280   3.7480  240.897   4.2932 2.382813 5.699080 
1 1 1    8    3    6 o  152.860   1.8833  233.730   5.6966  233.449   7.5258  234.107   8.7172  152.758   2.4633  152.962   2.8495 -0.2042694 3.766603 
1 1 1    8    3    7 o  126.907   1.5168  160.967   3.8475  157.340   5.3299  164.913   5.5598  125.416   2.1249  128.398   2.1651 -2.981903 3.033581 
1 1 1    8    3    8 f  336.078   3.6282  1131.16   24.387  1129.35   34.429  1132.98   34.549  335.808   5.1263  336.347   5.1359 -0.5392151 7.256491 
1 1 1    8    3    9 f  461.060   5.7320  2131.85   52.854  2121.34   74.411  2142.56   75.088  459.915   8.0897  462.205   8.1227 -2.290009 11.46394 
1 1 1    8    3   10 o  140.773   1.6598  197.884   4.6679  205.009   6.7980  191.527   6.4210  143.166   2.3742  138.379   2.3201 4.786865 3.319559 
1 1 1    8    3   11 o  261.817   2.8655  685.432   14.997  699.839   21.624  672.080   20.818  264.465   4.0882  259.169   4.0163 5.295349 5.730937 
1 1 1    8    3   12 o  466.147   5.0174  2174.78   46.746  2127.65   64.703  2226.24   67.611  460.876   7.0195  471.417   7.1710 -10.54001 10.03483 
1 1 1    8    3   13 o  367.148   5.1378  1341.04   36.625  1388.54   59.893  1312.67   46.289  372.233   8.0451  362.064   6.3924 10.16922 10.27554 
1 1 1    8    3   14 o  286.285   3.1205  820.168   17.867  817.785   25.191  822.580   25.344  285.866   4.4061  286.703   4.4199 -0.8362122 6.240954 
1 1 1    8    3   15 o  365.234   3.9580  1335.17   28.907  1351.13   41.340  1319.90   40.437  367.366   5.6265  363.101   5.5682 4.265625 7.915960 
1 1 1    8    3   16 o  392.051   4.5906  1538.56   35.585  1547.18   54.672  1532.22   46.873  392.954   6.9565  391.149   5.9917 1.804688 9.181159 
1 1 1    8    3   17 o  232.096   2.5819  539.042   11.985  538.578   16.956  539.506   16.942  231.996   3.6544  232.196   3.6483 -0.2001495 5.163767 
1 1 1    8    3   18 o  419.604   5.8290  1774.37   48.705  1945.47   68.441  1598.81   69.326  440.269   7.7727  398.938   8.6888 41.33066 11.65806 
1 1 1    8    3   19 o  169.923   2.1723  289.774   7.3390  297.418   9.9331  280.585   10.891  172.405   2.8807  167.440   3.2521 4.964233 4.344517 
1 1 1    8    3   20 o  160.144   2.3726  258.679   7.1626  250.743   12.312  262.738   8.8061  158.247   3.8901  162.041   2.7172 -3.794388 4.745169 
1 1 1    8    3   21 o  122.764   2.3091  147.346   5.5777  132.395   7.1491  170.605   8.9165  115.000   3.1083  130.529   3.4155 -15.52927 4.618168 
1 1 1    8    3   22 o  131.413   1.6915  172.587   4.4401  177.507   6.4737  168.215   6.1014  133.177   2.4305  129.648   2.3531 3.529221 3.382929 
1 1 1    8    3   23 o  125.372   1.7608  156.715   4.3737  152.996   5.7712  161.732   6.7037  123.639   2.3339  127.105   2.6371 -3.466118 3.521550 
1 1 1    8    3   24 o   92.415   1.5353   85.493   2.8371   84.033   4.0251   86.934   3.9996   91.630   2.1964   93.200   2.1457 -1.570206 3.070511 
1 1 1    8    3   25 o  111.390   1.8554  123.701   4.1235  116.314   5.5997  132.452   6.0946  107.775   2.5979  115.005   2.6497 -7.230682 3.710806 
1 1 1    8    3   26 o  128.044   1.8319  163.219   4.6087  169.420   7.2901  159.090   5.9481  130.040   2.8030  126.048   2.3594 3.992592 3.663864 
1 1 1    8    3   27 o   46.862   4.9709   24.902   2.6493   19.900   8.0380   25.512   2.8060   43.267   9.5451   50.457   2.7806 -7.190605 9.941898 
1 1 1    8    3   28 o  112.517   1.7133  128.539   3.7408  119.225   5.9505  134.624   4.8101  109.076   2.7277  115.957   2.0741 -6.881416 3.426682 
1 1 1    8    3   29 o   66.067   1.9956   46.031   2.4490   37.032   4.0917   51.055   3.0571   60.738   3.3683   71.397   2.1409 -10.65952 3.991148 
1 1 1    8    3   30 o   45.448   2.7593   22.420   2.2482   16.698   3.8984   25.271   2.7519   40.694   4.7898   50.202   2.7408 -9.507465 5.518520 
1 1 1    8    3   31 o   63.214   1.9729   40.187   2.4884   37.426   3.5451   42.869   3.4938   61.060   2.9030   65.369   2.6724 -4.308838 3.945765 
1 1 1    8    3   32 o  107.400   1.7180  115.408   3.6802  119.702   5.4468  111.801   4.9920  109.224   2.4934  105.576   2.3642 3.648125 3.436078 
1 1 1    8    3   33 o   57.297   2.0924   32.574   2.3347   35.038   3.8173   31.102   2.9509   58.968   3.2368   55.626   2.6525 3.341576 4.184786 
1 1 1    8    3   34 o   57.314   1.9883   33.035   2.2700   29.130   3.1381   37.323   3.2877   53.750   2.9191   60.878   2.7003 -7.127228 3.976535 
1 1 1    8    3   35 o   48.355   2.3322   23.250   2.2326   20.409   2.9180   27.262   3.4672   44.870   3.2516   51.839   3.3442 -6.969101 4.664404 
1 1 1    8    3   36 o   67.945   2.0534   46.924   2.7817   45.225   4.0506   48.441   3.8267   66.735   3.0349   69.155   2.7667 -2.420776 4.106711 
1 1 1    8    3   37 o   66.977   3.1570   39.765   2.9888   57.667   8.4217   37.185   3.1969   73.420   5.7353   60.534   2.6406 12.88608 6.314003 
1 1 1    8    3   38 o   16.990   5.1866   1.1306   2.9063  -1.5443   6.2335   1.8736   3.2853   17.646   8.0291   16.335   6.5680 1.310934 10.37329 
1 1 1    8    3   39 o   25.782   9.5009   0.0000   0.0000  ?   ?    8.5432   6.4522  ?   ?    25.782   9.5009      ?      ? 
1 1 1    8    3   40 o   21.701   9.2473   0.0000   0.0000  ?   ?    4.6227   7.0661  ?   ?    21.701   9.2473      ?      ? 
1 1 1    8    4    0 o  555.943   8.4707  3108.06   94.074  3077.08  131.716  3140.32  134.405  553.127   11.919  558.758   12.040 0.000000 0.000000 
1 1 1    8    4    1 o  486.526   5.2326  2374.92   50.914  2361.45   71.610  2388.69   72.404  485.135   7.3804  487.916   7.4197 -2.781158 10.46528 
1 1 1    8    4    2 o  331.553   3.8654  1101.49   25.374  1102.69   33.599  1099.91   38.711  331.805   5.0630  331.300   5.8423 0.5047913 7.730899 
1 1 1    8    4    3 o  280.432   3.2817  789.078   18.276  773.346   27.380  801.720   24.545  277.882   4.9265  282.982   4.3368 -5.099670 6.563433 
1 1 1    8    4    4 o  196.083   2.1694  384.702   8.5075  382.867   11.970  386.574   12.094  195.611   3.0596  196.556   3.0765 -0.9441376 4.338882 
1 1 1    8    4    5 o  151.051   1.7365  227.526   5.2324  218.722   7.0989  237.997   7.7422  147.864   2.4005  154.238   2.5098 -6.374786 3.472968 
1 1 1    8    4    6 o  174.074   1.9474  301.902   6.7586  318.759   10.051  287.990   9.1312  178.488   2.8156  169.659   2.6911 8.829102 3.894804 
1 1 1    8    4    7 o  162.066   1.9830  262.723   6.3606  262.362   8.4069  263.206   9.7273  161.941   2.5957  162.190   2.9987 -0.2485504 3.966086 
1 1 1    8    4    8 o  281.525   3.0607  793.099   17.230  803.410   24.673  783.283   24.072  283.309   4.3544  279.741   4.3025 3.567963 6.121432 
1 1 1    8    4    9 f  339.779   4.2356  1156.05   28.780  1165.93   41.050  1146.50   40.362  341.204   6.0155  338.353   5.9645 2.850739 8.471157 
1 1 1    8    4   10 o  267.181   2.9090  714.151   15.542  722.111   22.222  706.529   21.745  268.637   4.1361  265.725   4.0916 2.912262 5.817917 
1 1 1    8    4   11 o  243.370   2.6713  592.530   13.001  588.032   18.245  597.170   18.531  242.432   3.7630  244.307   3.7925 -1.875504 5.342567 
1 1 1    8    4   12 o  126.263   2.0269  159.608   5.0611  158.518   7.7458  160.419   6.6856  125.884   3.0766  126.642   2.6396 -0.7577362 4.053710 
1 1 1    8    4   13 o  293.484   3.6974  861.049   21.682  838.722   29.882  885.871   31.508  289.475   5.1614  297.493   5.2956 -8.018127 7.394801 
1 1 1    8    4   14 o  411.754   4.8335  1680.04   38.871  1617.44   49.454  1781.24   62.874  401.893   6.1527  421.615   7.4564 -19.72183 9.667093 
1 1 1    8    4   15 o  180.644   2.2636  325.905   8.0673  323.210   10.554  329.694   12.512  179.752   2.9357  181.535   3.4462 -1.783417 4.527103 
1 1 1    8    4   16 o  252.389   3.0037  638.189   15.037  643.043   20.060  631.962   22.718  253.499   3.9565  251.279   4.5205 2.219193 6.007402 
1 1 1    8    4   17 o  246.767   2.7337  607.990   13.468  632.349   19.770  586.895   18.397  251.365   3.9325  242.169   3.7985 9.196182 5.467432 
1 1 1    8    4   18 o  181.922   2.2883  330.833   8.2233  333.355   12.685  329.005   10.800  182.511   3.4751  181.334   2.9780 1.176407 4.576554 
1 1 1    8    4   19 o  312.761   3.4108  977.639   21.295  1015.88   31.294  944.658   29.062  318.434   4.9137  307.089   4.7319 11.34448 6.821666 
1 1 1    8    4   20 o   55.448   2.0989   30.674   2.2527   31.149   3.6963   30.393   2.8413   55.784   3.3131   55.113   2.5777 0.6707191 4.197762 
1 1 1    8    4   21 o   97.996   1.6618   96.341   3.2383   98.617   4.3817   93.603   4.8071   99.278   2.2068   96.714   2.4852 2.564064 3.323588 
1 1 1    8    4   22 o   56.004   1.7852   31.256   1.9935   33.095   2.9632   29.736   2.6944   57.501   2.5767   54.507   2.4716 2.993946 3.570415 
1 1 1    8    4   23 o  179.088   2.3957  321.263   8.5778  323.367   12.316  319.281   11.953  179.654   3.4278  178.523   3.3478 1.130981 4.791450 
1 1 1    8    4   24 o  107.186   1.8085  114.975   3.8758  116.987   5.5639  113.079   5.4021  108.096   2.5736  106.276   2.5415 1.819580 3.617000 
1 1 1    8    4   25 o  129.623   1.9607  168.274   5.0828  166.425   7.1506  170.163   7.2262  128.903   2.7736  130.343   2.7720 -1.439896 3.921360 
1 1 1    8    4   26 o  123.750   1.8394  149.178   4.3726  168.249   7.4678  139.229   5.3939  129.579   2.8815  117.920   2.2871 11.65955 3.678871 
1 1 1    8    4   27 o  137.060   2.0540  194.914   5.2763  168.052   8.8649  209.650   6.5659  129.428   3.4247  144.691   2.2689 -15.26334 4.108085 
1 1 1    8    4   28 o   95.325   1.7082   88.178   3.0337   98.774   5.5175   83.586   3.6320   99.276   2.7789   91.374   1.9874 7.902252 3.416415 
1 1 1    8    4   29 o   79.781   1.9801   63.657   2.8170   64.187   5.3943   63.459   3.3032   79.960   3.3731   79.602   2.0749 0.3581390 3.960192 
1 1 1    8    4   30 o  126.607   1.8975  161.455   4.7239  156.577   7.3280  164.923   6.1793  124.930   2.9328  128.283   2.4084 -3.353172 3.794998 
1 1 1    8    4   31 o  167.876   2.2319  283.012   7.4017  283.724   11.400  282.493   9.7323  167.999   3.3928  167.752   2.9008 0.2466583 4.463790 
1 1 1    8    4   32 o   66.726   2.0870   44.691   2.7793   43.998   3.7963   45.491   4.0799   66.179   2.8682   67.274   3.0323 -1.095154 4.173934 
1 1 1    8    4   33 o   37.816   3.0001   14.223   2.2479   16.702   3.4710   12.432   2.9502   40.599   4.2747   35.033   4.2106 5.566067 6.000186 
1 1 1    8    4   34 o   78.083   1.7236   61.330   2.6901   61.376   3.8740   61.287   3.7383   78.104   2.4800   78.063   2.3944 0.4045868E-01 3.447289 
1 1 1    8    4   35 o   68.724   1.8367   47.298   2.3968   48.821   4.1203   46.518   2.9467   69.460   2.9660   67.989   2.1671 1.471405 3.673301 
1 1 1    8    4   36 o   43.973   2.6560   19.921   2.3196   18.573   3.4106   21.080   3.1641   42.508   4.0117   45.438   3.4818 -2.930786 5.311921 
1 1 1    8    4   37 o   42.769   4.4404   17.943   2.6512   23.455   7.0405   17.032   2.8618   44.818   8.1560   40.720   3.5140 4.098221 8.880840 
1 1 1    8    4   38 o   45.899   4.6666   23.010   3.2441   24.619   7.3858   22.625   3.6111   45.137   8.4933   46.660   3.8696 -1.522045 9.333260 
1 1 1    8    4   39 o   24.239   9.2428   0.0000   0.0000  ?   ?    7.1364   6.2335  ?   ?    24.239   9.2428      ?      ? 
1 1 1    8    4   40 o   19.848   8.7973   0.0000   0.0000  ?   ?    2.0827   6.9573  ?   ?    19.848   8.7973      ?      ? 
1 1 1    8    5    0 f  237.536   3.6740  565.511   17.435  566.858   24.707  564.174   24.608  237.818   5.2001  237.254   5.1915 0.000000 0.000000 
1 1 1    8    5    1 o  306.873   3.3214  942.682   20.379  955.586   29.247  930.504   28.411  308.910   4.7339  304.836   4.6601 4.074585 6.642732 
1 1 1    8    5    2 o  259.964   3.0630  676.071   15.740  680.146   24.209  673.088   20.717  260.620   4.6445  259.309   3.9946 1.310272 6.126008 
1 1 1    8    5    3 o  274.940   3.2260  756.752   17.545  758.207   26.887  755.674   23.154  275.143   4.8860  274.737   4.2138 0.4057617 6.452015 
1 1 1    8    5    4 o  338.171   3.6513  1144.96   24.684  1123.73   34.282  1167.81   35.569  334.923   5.1179  341.418   5.2091 -6.494598 7.302519 
1 1 1    8    5    5 o  171.788   1.9360  294.995   6.6473  302.315   9.6180  288.302   9.1974  173.825   2.7666  169.751   2.7091 4.074402 3.872098 
1 1 1    8    5    6 o  230.449   2.5231  531.493   11.629  528.258   16.364  534.794   16.528  229.741   3.5614  231.157   3.5751 -1.416122 5.046250 
1 1 1    8    5    7 o  367.206   4.2933  1344.50   31.006  1315.68   40.142  1387.13   48.820  362.415   5.5381  371.998   6.5619 -9.583313 8.586561 
1 1 1    8    5    8 o  174.154   2.1110  303.904   7.3006  307.682   9.7928  299.177   10.954  175.378   2.7919  172.929   3.1671 2.449585 4.222010 
1 1 1    8    5    9 o  384.186   5.0754  1476.81   36.689  1485.06   63.894  1472.75   44.814  384.858   8.3009  383.514   5.8425 1.344208 10.15088 
1 1 1    8    5   10 o  238.338   2.6254  568.054   12.510  558.947   17.399  577.801   17.999  236.363   3.6806  240.314   3.7449 -3.951340 5.250772 
1 1 1    8    5   11 o  261.480   2.8572  684.111   14.942  684.197   21.114  684.026   21.149  261.497   4.0371  261.464   4.0443 0.3298950E-01 5.714398 
1 1 1    8    5   12 o  170.800   2.1108  291.079   7.1250  296.493   11.001  287.167   9.3516  172.161   3.1949  169.439   2.7596 2.722031 4.221684 
1 1 1    8    5   13 o  252.572   3.2080  638.283   16.203  631.982   22.686  644.844   23.150  251.301   4.5138  253.843   4.5598 -2.542374 6.416084 
1 1 1    8    5   14 o  186.810   2.3161  348.902   8.5500  347.741   11.246  350.493   13.161  186.447   3.0160  187.173   3.5158 -0.7252502 4.632143 
1 1 1    8    5   15 o  265.609   2.9199  705.753   15.508  714.927   22.200  697.008   21.673  267.294   4.1527  263.925   4.1059 3.369110 5.839803 
1 1 1    8    5   16 o  178.210   2.2319  317.073   7.8568  313.609   10.305  321.882   12.142  177.057   2.9101  179.365   3.3847 -2.307999 4.463733 
1 1 1    8    5   17 o  127.053   2.0620  161.292   4.9574  160.858   6.0893  162.145   8.5369  126.810   2.4009  127.297   3.3531 -0.4870758 4.124074 
1 1 1    8    5   18 o  241.964   2.9104  583.286   13.852  601.481   21.801  570.969   17.937  245.090   4.4476  238.837   3.7551 6.252228 5.820848 
1 1 1    8    5   19 o  136.108   1.7309  184.490   4.6950  195.060   7.0053  175.870   6.3260  139.630   2.5085  132.587   2.3856 7.042999 3.461759 
1 1 1    8    5   20 o  164.825   3.0951  263.054   7.8531  286.671   18.851  258.095   8.6384  169.055   5.5755  160.596   2.6895 8.458588 6.190291 
1 1 1    8    5   21 o  277.445   3.5379  768.101   19.558  729.143   26.309  816.218   29.239  269.643   4.8786  285.247   5.1252 -15.60452 7.075887 
1 1 1    8    5   22 f  109.051   1.5718  118.078   3.4084  127.408   5.1676  110.893   4.5347  112.832   2.2899  105.270   2.1538 7.562126 3.143690 
1 1 1    8    5   23 o  161.395   1.9276  260.820   6.2219  259.008   8.8234  262.611   8.7750  160.836   2.7430  161.954   2.7091 -1.117416 3.855296 
1 1 1    8    5   24 o   79.727   1.6809   63.797   2.6671   65.529   3.6266   61.758   3.9361   80.912   2.2411   78.541   2.5058 2.371910 3.361752 
1 1 1    8    5   25 o  111.163   2.0290  118.544   4.0206  135.389   7.9287  112.713   4.6648  116.215   3.4112  106.112   2.1981 10.10225 4.058084 
1 1 1    8    5   26 o  176.424   2.1601  313.128   7.3697  307.431   12.017  316.562   9.3304  175.079   3.4317  177.769   2.6243 -2.689667 4.320167 
1 1 1    8    5   27 o   66.649   2.0621   46.088   2.4165   41.212   4.5833   47.966   2.8439   64.082   3.5761   69.216   2.0543 -5.134438 4.124202 
1 1 1    8    5   28 o   78.728   1.8841   61.297   2.9270   66.932   4.6017   57.468   3.7933   81.718   2.8156   75.739   2.5042 5.979095 3.768105 
1 1 1    8    5   29 o   66.032   1.9845   42.535   2.5425   48.522   4.2413   39.177   3.1765   69.544   3.0494   62.520   2.5404 7.023582 3.968947 
1 1 1    8    5   30 o  115.351   1.8326  133.935   4.1667  130.177   6.4166  136.676   5.4790  113.920   2.8163  116.783   2.3458 -2.863701 3.665278 
1 1 1    8    5   31 o   55.248   2.4052   30.269   2.6049   32.743   4.1828   28.701   3.3294   57.044   3.6663   53.453   3.1143 3.590443 4.810465 
1 1 1    8    5   32 o   96.845   1.8177   94.907   3.4816   88.302   5.2204  100.199   4.6726   93.753   2.7841   99.937   2.3378 -6.183968 3.635448 
1 1 1    8    5   33 o   48.777   2.7605   23.049   2.5204   26.928   4.5759   21.360   3.0198   51.519   4.4410   46.034   3.2799 5.484600 5.520911 
1 1 1    8    5   34 o   48.794   2.5572   23.770   2.4769   27.558   3.7824   20.926   3.2773   52.145   3.6268   45.442   3.6060 6.702747 5.114414 
1 1 1    8    5   35 o   84.062   1.7532   72.260   2.8210   67.773   4.6489   74.875   3.5491   81.855   2.8397   86.270   2.0570 -4.415672 3.506436 
1 1 1    8    5   36 o   48.519   2.9896   25.251   2.6608   21.698   4.6231   27.011   3.2537   45.530   5.0770   51.509   3.1584 -5.979134 5.979259 
1 1 1    8    5   37 o   40.547   4.9156   20.961   2.7184   14.752   6.5545   22.250   2.9874   34.470   9.2946   46.623   3.2038 -12.15342 9.831223 
1 1 1    8    5   38 o   65.310   3.1187   0.0000   0.0000  ?   ?    43.772   4.0736  ?   ?    65.310   3.1187      ?      ? 
1 1 1    8    5   39 o   29.292   9.4978   0.0000   0.0000  ?   ?    11.549   6.3486  ?   ?    29.292   9.4978      ?      ? 
1 1 1    8    5   40 o   40.840   9.1665   0.0000   0.0000  ?   ?    22.490   7.3027  ?   ?    40.840   9.1665      ?      ? 
1 1 1    8    6    0 o  107.936   1.9271  116.761   4.1535  117.277   5.8272  116.227   5.9217  108.181   2.6970  107.690   2.7534 0.000000 0.000000 
1 1 1    8    6    1 o  229.363   2.5077  526.435   11.502  521.594   16.121  531.455   16.417  228.290   3.5308  230.437   3.5621 -2.146240 5.015485 
1 1 1    8    6    2 o   58.752   1.2615   34.523   1.4822   33.956   2.0865   35.100   2.1059   58.266   1.7905   59.239   1.7774 -0.9731407 2.522937 
1 1 1    8    6    3 o  199.688   2.2127  398.886   8.8346  393.422   12.323  404.665   12.672  198.282   3.1074  201.093   3.1508 -2.811401 4.425373 
1 1 1    8    6    4 o  500.116   5.8184  2511.49   57.540  2524.09   88.347  2502.20   75.828  501.028   8.8165  499.203   7.5949 1.825378 11.63674 
1 1 1    8    6    5 o  139.827   2.0246  199.006   5.4203  183.390   8.8889  208.249   6.8388  135.373   3.2831  144.281   2.3700 -8.908463 4.049150 
1 1 1    8    6    6 o   79.902   1.6148   62.193   2.3163   67.643   4.4685   60.191   2.7085   82.228   2.7172   77.576   1.7457 4.651665 3.229627 
1 1 1    8    6    7 o  275.863   3.2344  761.174   17.649  757.881   23.273  765.630   27.075  275.181   4.2287  276.545   4.8952 -1.363892 6.468787 
1 1 1    8    6    8 o  408.226   4.7456  1669.99   38.365  1673.17   50.847  1665.79   58.457  408.729   6.2201  407.724   7.1687 1.005035 9.491108 
1 1 1    8    6    9 o  520.943   6.0529  2716.96   62.286  2747.21   96.164  2695.09   81.753  523.331   9.1877  518.554   7.8827 4.777222 12.10583 
1 1 1    8    6   10 o  342.101   3.6956  1171.25   25.281  1159.10   35.374  1183.93   36.145  340.290   5.1976  343.911   5.2549 -3.620636 7.391133 
1 1 1    8    6   11 f  407.902   4.7435  1666.70   38.321  1663.87   58.383  1668.84   50.794  407.555   7.1626  408.250   6.2210 -0.6945190 9.487025 
1 1 1    8    6   12 o  471.356   5.0702  2225.50   47.795  2234.96   67.918  2216.21   67.273  472.347   7.1894  470.365   7.1511 1.981323 10.14031 
1 1 1    8    6   13 f  431.171   5.0073  1868.05   43.004  1935.96   58.901  1790.53   62.934  439.630   6.6989  422.712   7.4441 16.91782 10.01450 
1 1 1    8    6   14 o  227.712   2.9370  517.680   13.354  499.559   18.262  538.503   19.577  223.441   4.0865  231.982   4.2194 -8.541290 5.873928 
1 1 1    8    6   15 o  316.162   3.4370  1000.42   21.731  1008.26   30.984  992.830   30.486  317.380   4.8813  314.944   4.8399 2.435211 6.873958 
1 1 1    8    6   16 o  258.653   3.0765  668.221   15.705  678.180   24.347  661.124   20.552  260.282   4.6771  257.025   3.9981 3.257629 6.153083 
1 1 1    8    6   17 o  148.477   2.8565  227.497   7.8175  239.581   9.5225  202.518   13.691  154.742   3.0769  142.213   4.8135 12.52875 5.712906 
1 1 1    8    6   18 o   68.837   1.8534   46.828   2.4908   50.009   4.0392   44.876   3.1641   70.697   2.8567   66.977   2.3621 3.720047 3.706794 
1 1 1    8    6   19 o   99.719   1.5592   99.449   3.1057  100.017   4.5131   98.939   4.2803   99.988   2.2568   99.449   2.1520 0.5386658 3.118393 
1 1 1    8    6   20 o  127.699   1.8328  163.232   4.5932  162.969   7.2261  163.411   5.9498  127.604   2.8315  127.795   2.3279 -0.1907196 3.665525 
1 1 1    8    6   21 o  177.905   2.4068  316.499   8.5508  325.060   12.504  308.979   11.719  180.156   3.4703  175.654   3.3359 4.502686 4.813689 
1 1 1    8    6   22 o  254.624   2.8177  649.168   14.337  665.635   20.801  634.266   19.788  257.690   4.0361  251.559   3.9330 6.130112 5.635482 
1 1 1    8    6   23 o  118.238   1.6212  139.910   3.8322  140.581   5.5046  139.279   5.3382  118.511   2.3224  117.964   2.2626 0.5472260 3.242383 
1 1 1    8    6   24 o  118.346   2.5956  140.066   5.4845  139.641   6.4361  141.193   10.481  118.087   2.7251  118.606   4.4183 -0.5190887 5.191134 
1 1 1    8    6   25 o  149.286   1.9204  221.355   5.4583  229.243   9.3449  217.270   6.7246  151.253   3.0892  147.319   2.2823 3.934418 3.840830 
1 1 1    8    6   26 o   61.585   1.9958   36.514   2.3524   43.075   4.0820   33.252   2.8784   65.551   3.1136   57.619   2.4978 7.931625 3.991666 
1 1 1    8    6   27 o  122.672   1.7686  147.899   4.0648  158.826   7.2484  142.887   4.9095  125.879   2.8791  119.464   2.0548 6.415062 3.537148 
1 1 1    8    6   28 o   88.547   1.8761   78.616   3.3031   78.150   4.9372   78.994   4.4441   88.299   2.7957   88.795   2.5025 -0.4956131 3.752120 
1 1 1    8    6   29 o  144.344   1.9205  207.688   5.3125  213.105   8.9451  204.736   6.6033  145.737   3.0689  142.951   2.3096 2.786743 3.840907 
1 1 1    8    6   30 f  119.491   1.8803  143.352   4.4252  142.282   6.8703  144.111   5.7851  119.078   2.8848  119.903   2.4124 -0.8246384 3.760537 
1 1 1    8    6   31 o  139.020   1.9333  188.441   5.0237  209.360   9.0633  179.163   6.0357  144.351   3.1393  133.688   2.2574 10.66283 3.866683 
1 1 1    8    6   32 o   26.942   4.8843   8.0078   2.4582   6.5749   4.8012   8.5169   2.8617   25.381   8.2607   28.503   5.2141 -3.121990 9.768589 
1 1 1    8    6   33 o   79.353   2.0355   66.076   2.9482   56.423   5.1832   70.693   3.5846   74.773   3.4660   83.933   2.1354 -9.160034 4.070972 
1 1 1    8    6   34 o   80.687   1.9319   65.662   3.1139   64.620   4.4923   66.625   4.3203   80.053   2.8058   81.321   2.6563 -1.267235 3.863738 
1 1 1    8    6   35 o   28.857   4.0104   8.1046   2.0635   11.458   3.9385   6.8356   2.4226   32.429   6.2972   25.285   4.9677 7.143970 8.020822 
1 1 1    8    6   36 o   27.540   4.5097   8.8596   2.2263   6.9102   4.4698   9.5028   2.5674   24.766   7.9634   30.314   4.2346 -5.548498 9.019337 
1 1 1    8    6   37 o   18.977   5.0097   3.6285   2.4922  -2.4101   6.2565   4.7674   2.7171   17.270   7.9222   20.683   6.1341 -3.412235 10.01940 
1 1 1    8    6   38 o   32.795   5.2301   0.0000   0.0000  ?   ?    11.581   3.4304  ?   ?    32.795   5.2301      ?      ? 
1 1 1    8    6   39 o   37.247   9.4632   0.0000   0.0000  ?   ?    18.480   7.0661  ?   ?    37.247   9.4632      ?      ? 
1 1 1    8    6   40 o   45.511   8.3256   0.0000   0.0000  ?   ?    26.666   7.2963  ?   ?    45.511   8.3256      ?      ? 
1 1 1    8    7    0 o   87.503   1.7691   76.802   3.0892   78.371   4.3404   75.192   4.3978   88.415   2.4588   86.591   2.5442 0.000000 0.000000 
1 1 1    8    7    1 o  130.719   1.5533  170.931   4.0609  171.145   5.7620  170.719   5.7242  130.800   2.2026  130.637   2.1909 0.1628418 3.106656 
1 1 1    8    7    2 o  186.211   2.2439  346.084   8.2402  352.360   12.819  341.664   10.757  187.635   3.4159  184.786   2.9107 2.848831 4.487810 
1 1 1    8    7    3 o   77.894   1.3380   60.996   2.0681   57.917   3.0792   63.526   2.7914   76.093   2.0233   79.695   1.7513 -3.602013 2.675979 
1 1 1    8    7    4 o   91.489   1.4139   83.826   2.5514   83.103   3.9411   84.348   3.3475   91.147   2.1619   91.832   1.8226 -0.6846542 2.827712 
1 1 1    8    7    5 o  167.645   1.8934  280.967   6.3454  287.050   9.1490  275.329   8.8082  169.391   2.7005  165.898   2.6547 3.493347 3.786867 
1 1 1    8    7    6 o  365.106   4.2507  1336.52   30.766  1344.80   40.952  1325.79   46.615  366.447   5.5877  363.764   6.4073 2.682861 8.501494 
1 1 1    8    7    7 o  394.332   4.5915  1553.81   35.721  1534.88   46.687  1580.55   55.477  391.494   5.9626  397.170   6.9840 -5.676056 9.183101 
1 1 1    8    7    8 o  258.162   3.0361  667.401   15.535  663.376   23.570  670.493   20.657  257.461   4.5774  258.863   3.9899 -1.401428 6.072223 
1 1 1    8    7    9 o  482.522   7.3535  2337.12   70.958  2318.25   99.571  2356.60  101.148  480.549   10.360  484.494   10.439 -3.944855 14.70696 
1 1 1    8    7   10 o  221.987   3.2022  490.799   13.826  503.048   22.455  483.320   17.547  224.190   5.0081  219.785   3.9919 4.405151 6.404425 
1 1 1    8    7   11 o  440.944   5.1283  1946.58   44.735  1954.85   68.568  1940.45   59.027  441.705   7.7618  440.184   6.7048 1.521088 10.25670 
1 1 1    8    7   12 o  170.880   2.2923  291.021   7.8142  277.595   10.601  306.995   11.563  166.582   3.1820  175.178   3.3004 -8.596832 4.584508 
1 1 1    8    7   13 o  267.448   3.1707  709.852   16.611  744.635   26.580  687.562   21.279  272.762   4.8725  262.135   4.0587 10.62668 6.341466 
1 1 1    8    7   14 o  230.040   2.9704  525.837   13.592  563.948   20.551  496.204   18.122  237.393   4.3285  222.688   4.0690 14.70525 5.940766 
1 1 1    8    7   15 o  112.191   1.7353  126.353   3.8794  136.191   5.4196  116.015   5.5555  116.688   2.3223  107.695   2.5793 8.992882 3.470667 
1 1 1    8    7   16 f  270.757   3.2052  736.030   17.295  765.985   23.789  702.448   25.188  276.632   4.2998  264.882   4.7546 11.74973 6.410448 
1 1 1    8    7   17 o  183.238   2.5881  337.516   9.0213  340.882   11.181  331.237   15.270  184.577   3.0288  181.899   4.1975 2.677963 5.176184 
1 1 1    8    7   18 o  203.548   2.5043  410.032   9.9547  435.848   16.115  394.101   12.659  208.652   3.8616  198.443   3.1895 10.20860 5.008537 
1 1 1    8    7   19 o  360.400   4.2279  1301.60   30.128  1311.29   46.303  1294.49   39.676  361.480   6.4047  359.320   5.5210 2.160370 8.455804 
1 1 1    8    7   20 o  111.053   1.5751  123.346   3.4966  117.761   4.8954  129.164   4.9960  108.486   2.2562  113.619   2.1986 -5.133125 3.150291 
1 1 1    8    7   21 o  159.937   2.0552  256.815   6.5489  265.971   8.9785  246.405   9.5731  163.002   2.7541  156.873   3.0512 6.128769 4.110380 
1 1 1    8    7   22 o  138.336   1.7414  191.419   4.8154  195.275   6.9483  187.855   6.6796  139.674   2.4873  136.998   2.4378 2.676559 3.482794 
1 1 1    8    7   23 o  194.829   2.5983  378.948   10.098  359.858   13.690  401.727   14.955  189.478   3.6127  200.181   3.7353 -10.70348 5.196519 
1 1 1    8    7   24 o  123.496   1.8120  150.180   4.3131  162.014   7.2469  143.688   5.3672  127.182   2.8490  119.811   2.2399 7.371796 3.624084 
1 1 1    8    7   25 o  115.062   1.7240  130.635   3.7169  138.066   6.6040  127.189   4.4967  117.397   2.8127  112.728   1.9945 4.669052 3.448088 
1 1 1    8    7   26 o   70.531   2.7159   47.853   2.5842   52.813   7.3090   47.145   2.7627   72.436   5.0452   68.626   2.0128 3.809723 5.431863 
1 1 1    8    7   27 o   66.202   1.8927   43.247   2.2997   45.592   4.2417   42.270   2.7369   67.429   3.1454   64.975   2.1061 2.453552 3.785357 
1 1 1    8    7   28 o   34.026   3.2904   10.344   2.1015   16.066   3.8726   7.9550   2.5020   39.935   4.8487   28.117   4.4492 11.81752 6.580704 
1 1 1    8    7   29 o  171.187   2.2298  295.194   7.6047  271.842   10.920  317.180   10.596  164.557   3.3181  177.817   2.9796 -13.26004 4.459586 
1 1 1    8    7   30 o   60.981   2.4421   37.763   2.9466   32.460   4.2565   42.642   4.0831   56.800   3.7469   65.161   3.1330 -8.361267 4.884184 
1 1 1    8    7   31 o  149.826   2.0661  223.628   6.0343  233.450   9.7800  217.590   7.6679  152.394   3.2088  147.257   2.6036 5.137192 4.132166 
1 1 1    8    7   32 o   55.090   4.1016   36.719   2.6158   24.421   7.6288   38.358   2.7846   48.357   7.8879   61.822   2.2521 -13.46451 8.203107 
1 1 1    8    7   33 o   57.322   2.1398   34.465   2.2999   28.806   3.8180   37.688   2.8813   53.393   3.5754   61.252   2.3520 -7.859474 4.279642 
1 1 1    8    7   34 o   47.581   2.4012   22.502   2.2337   24.914   3.6288   21.030   2.8343   49.547   3.6621   45.615   3.1068 3.931541 4.802350 
1 1 1    8    7   35 o   61.777   2.0368   38.515   2.4789   39.499   3.8747   37.833   3.2253   62.379   3.1058   61.176   2.6361 1.202332 4.073659 
1 1 1    8    7   36 o   33.453   3.8045   11.390   2.2732   13.495   4.2717   10.558   2.6849   34.957   6.3436   31.949   4.2019 3.008579 7.609010 
1 1 1    8    7   37 o   25.518   5.4862   8.1130   2.9309   4.5191   6.5545   9.0113   3.2768   22.662   9.2103   28.373   5.9635 -5.710278 10.97238 
1 1 1    8    7   38 o   24.905   6.5693   0.0000   0.0000  ?   ?    7.2403   3.3196  ?   ?    24.905   6.5693      ?      ? 
1 1 1    8    7   39 o   41.300   5.2846   0.0000   0.0000  ?   ?    18.666   4.3650  ?   ?    41.300   5.2846      ?      ? 
1 1 1    8    7   40 o   17.917   8.2074   0.0000   0.0000  ?   ?   -0.2108   6.6888  ?   ?    17.917   8.2074      ?      ? 
1 1 1    8    8    0 o  272.600   4.1937  744.988   22.840  743.613   32.207  746.380   32.394  272.348   5.9191  272.852   5.9425 0.000000 0.000000 
1 1 1    8    8    1 o  338.963   3.9534  1152.65   26.576  1139.97   40.162  1162.53   35.446  337.257   5.9543  340.668   5.2025 -3.410706 7.906888 
1 1 1    8    8    2 o  141.075   1.9197  198.837   5.4113  193.214   7.4555  205.097   7.8665  138.971   2.6824  143.179   2.7471 -4.208069 3.839499 
1 1 1    8    8    3 o  158.615   1.9592  252.209   6.1665  247.434   9.2754  255.990   8.2550  157.262   2.9490  159.967   2.5802 -2.704865 3.918434 
1 1 1    8    8    4 o  478.944   6.3298  2295.59   56.860  2324.67   99.790  2281.62   69.191  480.853   10.376  477.035   7.2522 3.817841 12.65952 
1 1 1    8    8    5 o  142.333   1.8022  201.297   5.0360  209.546   7.9899  195.859   6.4868  144.733   2.7602  139.933   2.3178 4.799484 3.604314 
1 1 1    8    8    6 o  121.622   1.6039  148.356   3.8805  152.322   5.2652  143.640   5.7415  123.408   2.1332  119.836   2.3956 3.571190 3.207719 
1 1 1    8    8    7 o  233.537   2.5599  545.651   11.957  547.508   16.951  543.813   16.868  233.932   3.6230  233.142   3.6176 0.7905426 5.119862 
1 1 1    8    8    8 o  271.799   3.1897  740.480   17.213  729.097   25.848  749.552   23.074  269.906   4.7883  273.691   4.2154 -3.785370 6.379436 
1 1 1    8    8    9 f  568.403   7.9253  3218.53   87.309  3140.48  109.973  3351.59  143.593  559.448   9.8287  577.357   12.435 -17.90900 15.85058 
1 1 1    8    8   10 o  288.114   3.8077  838.174   21.014  805.039   34.837  857.128   26.348  283.557   6.1428  292.670   4.5013 -9.113434 7.615493 
1 1 1    8    8   11 o  356.990   3.8640  1275.09   27.577  1254.88   38.349  1296.74   39.684  354.065   5.4155  359.915   5.5130 -5.849976 7.727920 
1 1 1    8    8   12 o  338.616   4.2433  1146.44   28.703  1115.19   39.458  1181.57   41.831  333.728   5.9117  343.503   6.0890 -9.774994 8.486652 
1 1 1    8    8   13 o  410.967   4.4347  1688.91   36.408  1740.11   53.037  1643.27   50.070  416.841   6.3618  405.093   6.1800 11.74829 8.869324 
1 1 1    8    8   14 f  104.447   1.7208  108.304   3.4932  112.502   5.7025  105.783   4.4194  106.052   2.6885  102.841   2.1486 3.210693 3.441636 
1 1 1    8    8   15 o  185.407   2.1344  343.133   7.9004  356.290   11.598  331.743   10.791  188.714   3.0730  182.100   2.9629 6.614182 4.268741 
1 1 1    8    8   16 o  256.618   3.5230  635.301   16.288  606.099   19.037  715.091   31.467  246.086   3.8679  267.149   5.8894 -21.06276 7.045964 
1 1 1    8    8   17 o  173.702   2.2052  302.688   7.6191  309.891   10.321  294.065   11.294  175.985   2.9325  171.420   3.2943 4.565689 4.410405 
1 1 1    8    8   18 o  171.473   2.1912  290.875   7.3331  309.324   11.893  279.558   9.3145  175.797   3.3825  167.149   2.7863 8.648254 4.382339 
1 1 1    8    8   19 o  207.916   2.7123  432.711   11.274  426.077   15.675  439.822   16.227  206.269   3.7996  209.564   3.8717 -3.294952 5.424636 
1 1 1    8    8   20 o  117.852   1.7525  137.427   4.0675  130.580   5.2539  147.669   6.4260  114.236   2.2996  121.468   2.6451 -7.232658 3.504977 
1 1 1    8    8   21 o  142.528   1.9049  203.628   5.4182  219.268   7.6689  188.041   7.6562  148.006   2.5908  137.051   2.7932 10.95438 3.809700 
1 1 1    8    8   22 o  222.333   2.7060  495.319   11.882  496.696   18.319  494.319   15.612  222.558   4.1155  222.108   3.5145 0.4499512 5.411955 
1 1 1    8    8   23 o   89.806   1.7351   80.727   3.0178   80.796   4.9271   80.685   3.8177   89.825   2.7426   89.788   2.1259 0.3692627E-01 3.470104 
1 1 1    8    8   24 o   76.017   1.7070   57.583   2.4155   58.599   4.3070   57.118   2.9176   76.487   2.8155   75.547   1.9310 0.9398041 3.414064 
1 1 1    8    8   25 o  136.531   1.8645  177.398   4.6323  209.233   8.8820  165.503   5.4292  144.484   3.0737  128.579   2.1112 15.90506 3.728929 
1 1 1    8    8   26 o  126.412   2.7097  157.383   4.8431  164.789   12.789  156.143   5.2328  127.941   4.9981  124.883   2.0951 3.057510 5.419452 
1 1 1    8    8   27 o   68.769   1.9473   48.273   2.4292   45.281   4.4390   49.552   2.9024   67.188   3.3034   70.351   2.0628 -3.162903 3.894586 
1 1 1    8    8   28 o  118.594   1.8664  140.992   4.3315  140.890   6.8740  141.059   5.5783  118.530   2.8997  118.658   2.3506 -0.1284409 3.732762 
1 1 1    8    8   29 o  146.257   1.9589  211.426   5.4080  223.740   9.4708  205.468   6.5876  149.309   3.1715  143.206   2.3000 6.103958 3.917749 
1 1 1    8    8   30 o   87.865   2.0452   77.755   3.5817   71.838   5.1343   83.364   4.9991   84.581   3.0351   91.149   2.7423 -6.567818 4.090490 
1 1 1    8    8   31 o   63.622   2.4252   41.285   2.5036   39.775   5.4336   41.691   2.8209   62.756   4.3292   64.487   2.1872 -1.731026 4.850305 
1 1 1    8    8   32 o  105.705   2.0369   0.0000   0.0000  ?   ?   112.076   4.3062  ?   ?   105.705   2.0369      ?      ? 
1 1 1    8    8   33 o   56.182   2.1887   32.701   2.3052   29.230   3.9106   34.548   2.8537   53.743   3.6382   58.620   2.4341 -4.877163 4.377376 
1 1 1    8    8   34 o   40.504   2.7447   16.187   2.1659   18.961   3.5825   14.589   2.7190   43.103   4.1558   37.905   3.5866 5.197357 5.489444 
1 1 1    8    8   35 o   50.654   2.7752   27.412   2.5209   23.621   4.5619   29.078   3.0247   47.728   4.7791   53.580   2.8226 -5.852554 5.550424 
1 1 1    8    8   36 o   54.432   2.5953   31.344   2.5852   27.969   4.5679   32.935   3.1356   51.900   4.4007   56.964   2.7523 -5.063362 5.190515 
1 1 1    8    8   37 o   13.851   6.2240   0.0000   0.0000  ?   ?   -0.9995   3.6011  ?   ?    13.851   6.2240      ?      ? 
1 1 1    8    8   38 o   29.012   5.9692   0.0000   0.0000  ?   ?    9.6000   3.3449  ?   ?    29.012   5.9692      ?      ? 
1 1 1    8    8   39 o   33.362   8.6680   0.0000   0.0000  ?   ?    14.669   5.8351  ?   ?    33.362   8.6680      ?      ? 
1 1 1    8    8   40 o   22.749   9.4020   0.0000   0.0000  ?   ?    6.9318   6.9509  ?   ?    22.749   9.4020      ?      ? 
1 1 1    8    9    0 o  427.200   7.9741  1850.11   64.948  1888.88   81.124  1780.90  108.389  433.844   9.3592  420.556   12.913 0.000000 0.000000 
1 1 1    8    9    1 o  192.337   2.3107  370.783   8.8149  364.873   13.298  375.416   11.773  190.960   3.4817  193.713   3.0389 -2.752884 4.621402 
1 1 1    8    9    2 o  394.479   4.2460  1558.72   33.499  1553.70   47.223  1563.80   47.527  393.841   5.9952  395.116   6.0143 -1.275269 8.492023 
1 1 1    8    9    3 o  376.939   4.0797  1421.50   30.730  1455.47   44.566  1390.70   42.431  381.222   5.8452  372.657   5.6930 8.565277 8.159425 
1 1 1    8    9    4 o  399.608   4.6500  1602.34   36.864  1577.96   55.556  1621.52   49.275  396.841   6.9998  402.375   6.1231 -5.534210 9.299935 
1 1 1    8    9    5 o  335.030   4.1772  1123.78   27.987  1112.92   39.250  1135.02   39.918  333.385   5.8866  336.675   5.9283 -3.289917 8.354455 
1 1 1    8    9    6 f  420.965   5.8644  1768.86   48.093  1810.28   77.747  1743.19   61.208  424.825   9.1505  417.105   7.3372 7.719452 11.72889 
1 1 1    8    9    7 o  455.546   4.8988  2078.81   44.633  2075.87   63.020  2081.78   63.221  455.223   6.9219  455.869   6.9341 -0.6463013 9.797645 
1 1 1    8    9    8 f  101.867   1.4934  103.525   3.0234  106.032   4.5626  101.562   4.0369  102.963   2.2157  100.771   2.0030 2.192055 2.986830 
1 1 1    8    9    9 o  519.831   6.4527  2709.42   67.082  2691.70   94.197  2727.66   95.554  518.112   9.0904  521.551   9.1605 -3.438782 12.90549 
1 1 1    8    9   10 o  409.142   4.7738  1671.94   38.518  1649.55   50.278  1703.74   59.930  405.885   6.1936  412.398   7.2660 -6.512390 9.547587 
1 1 1    8    9   11 o  409.282   4.4103  1676.68   36.087  1648.98   50.193  1706.32   51.921  405.790   6.1847  412.774   6.2892 -6.984070 8.820686 
1 1 1    8    9   12 f  257.382   3.2781  658.880   16.796  703.909   25.272  623.258   22.478  265.204   4.7646  249.560   4.5035 15.64403 6.556135 
1 1 1    8    9   13 o  287.092   3.1431  824.292   18.038  841.041   26.016  808.788   25.031  289.896   4.4872  284.287   4.4025 5.608856 6.286212 
1 1 1    8    9   14 o  176.361   2.0528  311.080   7.2385  313.878   10.380  308.430   10.100  177.133   2.9299  175.590   2.8759 1.542892 4.105501 
1 1 1    8    9   15 o  417.042   5.2030  1740.86   43.330  1800.88   63.439  1688.39   59.324  423.745   7.4856  410.339   7.2286 13.40674 10.40608 
1 1 1    8    9   16 o  357.166   4.1887  1278.07   29.601  1275.74   39.090  1281.20   45.321  356.841   5.4772  357.491   6.3388 -0.6499634 8.377357 
1 1 1    8    9   17 o  318.536   3.4741  1013.04   22.071  1060.94   32.709  973.000   29.906  325.412   5.0257  311.660   4.7979 13.75189 6.948247 
1 1 1    8    9   18 o  155.510   3.0019  236.709   7.9527  252.715   16.556  231.908   9.0673  158.791   5.2130  152.229   2.9782 6.561676 6.003785 
1 1 1    8    9   19 o  155.934   2.0430  242.139   6.2424  249.475   9.9416  237.364   8.0207  157.861   3.1488  154.008   2.6040 3.852600 4.086074 
1 1 1    8    9   20 o  122.235   1.6411  149.529   4.0078  149.298   5.8004  149.741   5.5440  122.143   2.3744  122.328   2.2660 -0.1851654 3.282198 
1 1 1    8    9   21 o  187.606   2.3594  349.181   8.6375  367.545   13.986  337.859   10.982  191.525   3.6512  183.688   2.9894 7.837646 4.718830 
1 1 1    8    9   22 o  126.686   1.8179  158.978   4.4793  167.821   7.3230  153.691   5.6622  129.456   2.8284  123.916   2.2847 5.539673 3.635848 
1 1 1    8    9   23 f  180.002   2.4338  324.425   8.7507  330.550   12.745  318.964   12.036  181.600   3.5092  178.405   3.3732 3.195206 4.867518 
1 1 1    8    9   24 f  208.797   2.4719  431.111   9.7776  455.603   16.993  418.991   11.955  213.088   3.9874  204.507   2.9228 8.581528 4.943898 
1 1 1    8    9   25 o  153.962   2.0740  236.112   6.1970  243.470   10.137  231.721   7.8308  155.828   3.2526  152.097   2.5743 3.730927 4.148022 
1 1 1    8    9   26 o   67.696   2.3448   45.037   2.4748   47.471   5.7958   44.494   2.7368   68.728   4.2165   66.664   2.0527 2.063965 4.689576 
1 1 1    8    9   27 o  121.182   1.7863  147.745   4.1184  145.091   6.9697  149.169   5.1050  120.307   2.8966  122.057   2.0912 -1.749977 3.572624 
1 1 1    8    9   28 o   75.934   1.9609   55.453   2.8111   64.915   5.0207   51.133   3.3928   80.431   3.1211   71.436   2.3747 8.995392 3.921834 
1 1 1    8    9   29 o  126.862   1.9057  161.548   4.7540  160.519   7.4225  162.263   6.1904  126.487   2.9341  127.238   2.4326 -0.7509995 3.811360 
1 1 1    8    9   30 o   75.634   2.1742   54.330   2.5951   62.646   6.1071   52.498   2.8668   78.877   3.8713   72.390   1.9801 6.487305 4.348304 
1 1 1    8    9   31 o   92.566   2.0581   85.965   3.0275   86.319   6.8304   85.878   3.3774   92.550   3.6901   92.583   1.8240 -0.3258514E-01 4.116290 
1 1 1    8    9   32 o   92.162   2.8945   99.571   3.7795   67.143   8.7926  106.920   4.1860   81.076   5.4224  103.248   2.0272 -22.17115 5.788944 
1 1 1    8    9   33 o   73.735   2.1752   52.708   2.6857   58.919   5.7841   51.001   3.0324   76.216   3.7945   71.255   2.1279 4.961174 4.350440 
1 1 1    8    9   34 o   46.240   2.5474   22.626   2.2357   18.443   3.5786   25.304   2.8633   42.447   4.2153   50.032   2.8615 -7.584412 5.094784 
1 1 1    8    9   35 o   28.929   4.7461   8.6207   2.6276   12.554   4.4570   6.5251   3.2531   33.609   6.8681   24.249   6.5523 9.359922 9.492266 
1 1 1    8    9   36 o   41.108   3.3172   17.398   2.4424   18.351   4.6654   17.037   2.8666   41.470   5.6250   40.745   3.5177 0.7247238 6.634381 
1 1 1    8    9   37 o   43.126   6.9334   0.0000   0.0000  ?   ?    20.885   5.9802  ?   ?    43.126   6.9334      ?      ? 
1 1 1    8    9   38 o   20.717   6.9626   0.0000   0.0000  ?   ?    4.9338   3.4108  ?   ?    20.717   6.9626      ?      ? 
1 1 1    8    9   39 o   34.250   6.9507   0.0000   0.0000  ?   ?    14.200   4.5954  ?   ?    34.250   6.9507      ?      ? 
1 1 1    8   10    0 o  229.161   5.1123  524.662   23.294  498.780   31.359  556.524   34.793  222.891   7.0502  235.432   7.4053 0.000000 0.000000 
1 1 1    8   10    1 o  302.276   3.2715  914.454   19.778  910.981   27.872  917.976   28.069  301.698   4.6192  302.854   4.6341 -1.155273 6.543100 
1 1 1    8   10    2 o  261.657   3.0873  680.003   15.842  710.698   25.246  660.066   20.346  266.474   4.7370  256.840   3.9608 9.634247 6.174659 
1 1 1    8   10    3 o  406.594   4.7237  1656.47   38.037  1652.18   57.951  1659.72   50.417  406.084   7.1353  407.105   6.1921 -1.021149 9.447477 
1 1 1    8   10    4 o  419.622   5.2151  1763.54   43.751  1791.83   62.919  1737.04   60.878  422.873   7.4395  416.372   7.3106 6.500732 10.43029 
1 1 1    8   10    5 o   74.030   1.3184   54.748   1.9509   56.767   2.8181   52.889   2.7034   75.339   1.8703   72.720   1.8588 2.618858 2.636833 
1 1 1    8   10    6 o  491.570   5.7113  2419.75   55.486  2437.27   85.425  2406.97   72.975  493.021   8.6634  490.119   7.4446 2.901825 11.42262 
1 1 1    8   10    7 o  243.826   3.2779  592.923   14.996  600.799   26.313  589.134   18.249  244.990   5.3702  242.661   3.7602 2.328232 6.555796 
1 1 1    8   10    8 o  254.849   3.0103  649.306   15.179  653.677   23.267  646.067   20.028  255.584   4.5517  254.114   3.9408 1.470444 6.020646 
1 1 1    8   10    9 o  359.094   4.4865  1290.67   32.209  1272.41   44.809  1310.18   46.330  356.472   6.2850  361.715   6.4042 -5.242554 8.973001 
1 1 1    8   10   10 o  423.418   5.6108  1787.29   44.424  1769.93   53.855  1824.26   78.584  420.388   6.4054  426.447   9.2138 -6.059021 11.22151 
1 1 1    8   10   11 o  329.432   3.8632  1087.48   25.221  1094.36   33.539  1078.53   38.262  330.656   5.0715  328.207   5.8289 2.449371 7.726376 
1 1 1    8   10   12 o  305.307   3.8453  933.049   23.478  924.713   32.971  941.624   33.441  303.925   5.4242  306.690   5.4519 -2.764709 7.690576 
1 1 1    8   10   13 o  179.554   2.2536  322.238   8.0104  320.486   10.585  324.585   12.255  178.988   2.9568  180.119   3.4018 -1.130264 4.507236 
1 1 1    8   10   14 o  327.926   3.5631  1076.14   23.359  1095.41   33.625  1058.17   32.474  330.758   5.0830  325.095   4.9945 5.662750 7.126125 
1 1 1    8   10   15 o  223.641   2.6914  501.648   11.977  512.127   16.240  489.154   17.734  226.217   3.5895  221.064   4.0111 5.152771 5.382740 
1 1 1    8   10   16 o  278.327   3.2922  775.530   18.289  844.834   26.209  709.759   25.532  290.454   4.5117  266.199   4.7957 24.25449 6.584422 
1 1 1    8   10   17 o  266.366   3.1592  711.563   16.797  763.068   23.752  660.041   23.756  276.036   4.3024  256.696   4.6273 19.33954 6.318479 
1 1 1    8   10   18 o  229.289   3.2925  522.831   14.656  543.377   23.994  510.603   18.511  232.800   5.1534  225.778   4.0993 7.021835 6.584918 
1 1 1    8   10   19 o   73.805   1.7560   54.736   2.5225   53.513   4.0414   55.517   3.2287   73.120   2.7635   74.489   2.1672 -1.369217 3.511968 
1 1 1    8   10   20 o  130.135   1.7878  165.259   4.3244  180.915   7.8626  158.469   5.1779  134.423   2.9246  125.847   2.0572 8.576340 3.575642 
1 1 1    8   10   21 o  156.105   2.2016  244.040   6.8723  237.509   9.6694  250.706   9.7693  153.992   3.1396  158.217   3.0873 -4.224655 4.403226 
1 1 1    8   10   22 o  108.888   1.6881  117.629   3.4350  121.651   6.1037  115.764   4.1556  110.219   2.7689  107.558   1.9318 2.661407 3.376181 
1 1 1    8   10   23 o  127.961   2.1359  162.611   4.9930  167.553   9.2351  160.570   5.9353  129.276   3.5719  126.646   2.3433 2.630028 4.271885 
1 1 1    8   10   24 o  184.201   2.2582  329.602   7.7161  367.980   14.137  313.318   9.2086  191.531   3.6907  176.872   2.6032 14.65964 4.516360 
1 1 1    8   10   25 o   41.108   3.3179   18.453   2.1809   14.566   4.5688   19.600   2.4819   37.989   6.0133   44.227   2.8058 -6.237907 6.635704 
1 1 1    8   10   26 o  111.079   2.0318  121.438   3.7988  127.825   8.0185  119.589   4.3136  112.860   3.5524  109.297   1.9734 3.563240 4.063695 
1 1 1    8   10   27 o  153.848   2.0122  235.888   5.8640  241.636   10.120  232.983   7.1949  155.190   3.2606  152.506   2.3589 2.684311 4.024392 
1 1 1    8   10   28 o  105.543   1.8435  111.085   3.7695  113.960   6.1858  109.386   4.7543  106.593   2.9016  104.492   2.2749 2.100868 3.687093 
1 1 1    8   10   29 o   92.875   2.1814   87.516   3.6256   84.549   6.8270   88.682   4.2788   91.682   3.7232   94.068   2.2743 -2.386230 4.362892 
1 1 1    8   10   30 o   35.088   4.2875   12.897   2.0908   12.569   5.3650   12.956   2.2703   34.269   7.9710   35.908   3.1613 -1.638371 8.575051 
1 1 1    8   10   31 o   41.928   3.3484   15.562   2.0843   21.469   5.5022   14.572   2.2521   45.792   6.0079   38.064   2.9583 7.727745 6.696719 
1 1 1    8   10   32 o   71.930   3.3548   49.203   2.6128   56.880   9.5344   48.579   2.7168   74.261   6.4195   69.598   1.9518 4.663651 6.709617 
1 1 1    8   10   33 o   19.303   4.4953   4.0223   1.8928   0.2068   4.6933   4.7634   2.0685   17.463   7.4919   21.142   4.9703 -3.678106 8.990652 
1 1 1    8   10   34 o   16.821   4.3611   1.5052   2.0373   4.8508   3.2982  -0.5589   2.5906   21.361   6.8378   12.280   5.4150 9.080787 8.722277 
1 1 1    8   10   35 o   61.595   2.7188   40.207   3.1056   35.429   5.3377   42.652   3.8184   58.402   4.5698   64.789   2.9468 -6.386860 5.437532 
1 1 1    8   10   36 o   43.576   3.2723   19.580   2.5179   20.703   4.9182   19.181   2.9311   43.929   5.5978   43.222   3.3908 0.7074776 6.544682 
1 1 1    8   10   37 o   48.454   4.2128   26.006   3.2397   25.067   7.0852   26.254   3.6428   46.554   7.6097   50.355   3.6171 -3.801498 8.425637 
1 1 1    8   10   38 o   42.246   4.2887   0.0000   0.0000  ?   ?    18.910   3.6235  ?   ?    42.246   4.2887      ?      ? 
1 1 1    8   10   39 o   34.042   5.3520   0.0000   0.0000  ?   ?    12.865   3.6438  ?   ?    34.042   5.3520      ?      ? 
1 1 1    8   11    0 o  106.913   3.1836  114.666   6.7708  109.987   9.2658  120.027   9.9181  104.573   4.4477  109.252   4.5562 0.000000 0.000000 
1 1 1    8   11    1 o  291.291   3.4159  849.589   19.726  852.026   26.240  846.422   29.914  291.788   4.4964  290.794   5.1434 0.9940186 6.831741 
1 1 1    8   11    2 o  222.231   2.6399  494.829   11.661  500.778   15.696  487.501   17.421  223.731   3.5077  220.732   3.9461 2.998840 5.279729 
1 1 1    8   11    3 o  370.153   4.3130  1373.31   31.672  1382.72   42.272  1361.28   47.821  371.632   5.6873  368.675   6.4856 2.956573 8.626006 
1 1 1    8   11    4 o  392.492   4.5795  1539.92   35.471  1560.51   54.986  1525.25   46.421  394.688   6.9657  390.296   5.9469 4.392395 9.158952 
1 1 1    8   11    5 o  375.393   4.0481  1410.58   30.389  1424.67   43.398  1397.03   42.567  377.229   5.7522  373.556   5.6975 3.673401 8.096263 
1 1 1    8   11    6 o  310.903   3.6569  958.697   22.242  927.137   28.410  1008.67   35.750  304.379   4.6669  317.428   5.6313 -13.04919 7.313798 
1 1 1    8   11    7 o  288.438   3.8505  834.764   21.041  826.506   36.004  839.047   25.930  287.307   6.2657  289.569   4.4774 -2.261963 7.701069 
1 1 1    8   11    8 o  475.330   5.5232  2263.66   51.965  2267.43   79.424  2260.83   68.712  475.605   8.3498  475.055   7.2320 0.5498352 11.04633 
1 1 1    8   11    9 o  418.207   5.5454  1749.25   43.561  1742.23   53.103  1763.71   76.165  417.087   6.3659  419.326   9.0819 -2.239136 11.09075 
1 1 1    8   11   10 o  194.836   2.2067  379.660   8.5974  375.354   12.028  384.158   12.294  193.707   3.1046  195.964   3.1367 -2.257736 4.413356 
1 1 1    8   11   11 o  327.421   3.8397  1076.50   25.020  1111.18   34.069  1035.90   36.863  333.182   5.1126  321.659   5.7302 11.52332 7.679482 
1 1 1    8   11   12 o  261.341   3.3296  682.303   17.381  659.219   23.848  708.456   25.384  256.639   4.6461  266.044   4.7706 -9.405182 6.659245 
1 1 1    8   11   13 o  251.280   3.0070  631.408   14.935  628.359   19.650  635.578   22.981  250.579   3.9209  251.982   4.5600 -1.402817 6.013912 
1 1 1    8   11   14 f  150.578   3.1033  226.859   9.3459  226.859   9.3459  ?   ?   150.578   3.1033  ?   ?       ?      ? 
1 1 1    8   11   15 o  153.817   2.0439  237.066   6.2472  239.840   8.3996  233.631   9.3457  154.830   2.7125  152.803   3.0581 2.027283 4.087758 
1 1 1    8   11   16 o  157.085   2.2272  246.499   6.9822  253.457   10.271  240.521   9.5203  159.140   3.2271  155.031   3.0705 4.108597 4.454396 
1 1 1    8   11   17 o  129.628   1.8098  168.207   4.6440  167.576   7.0863  168.682   6.1483  129.409   2.7379  129.846   2.3675 -0.4368134 3.619596 
1 1 1    8   11   18 f   86.797   1.7761   74.506   3.0637   83.656   4.6628   67.555   4.0641   91.430   2.5500   82.163   2.4732 9.266571 3.552289 
1 1 1    8   11   19 o  280.976   3.8293  781.621   19.800  820.348   36.305  765.227   23.622  285.658   6.3547  276.295   4.2747 9.362976 7.658668 
1 1 1    8   11   20 o  125.200   1.9371  155.910   4.8082  164.311   7.3782  149.709   6.3391  128.105   2.8798  122.295   2.5917 5.810364 3.874279 
1 1 1    8   11   21 o  116.498   1.9190  135.953   4.4571  135.090   6.5592  136.694   6.0751  116.148   2.8237  116.848   2.5996 -0.6997833 3.838064 
1 1 1    8   11   22 o  133.583   1.8699  178.833   4.8962  177.872   7.7231  179.480   6.3311  133.264   2.8977  133.900   2.3641 -0.6359558 3.739707 
1 1 1    8   11   23 o  179.134   2.4343  321.267   8.7080  329.006   12.732  314.464   11.936  181.150   3.5142  177.119   3.3696 4.030106 4.868682 
1 1 1    8   11   24 f  186.503   2.2736  344.163   8.0112  362.537   13.990  335.197   9.7722  190.084   3.6799  182.921   2.6711 7.162628 4.547157 
1 1 1    8   11   25 o   61.174   2.0866   39.756   2.2597   32.528   4.1302   42.845   2.6996   56.931   3.6274   65.418   2.0634 -8.486916 4.173193 
1 1 1    8   11   26 o   56.795   2.1993   34.071   2.2105   28.540   4.0713   36.383   2.6322   53.313   3.8183   60.278   2.1834 -6.965141 4.398507 
1 1 1    8   11   27 o  139.177   2.2359  185.257   5.1777  210.995   11.311  178.434   5.8238  144.883   3.9035  133.471   2.1817 11.41135 4.471765 
1 1 1    8   11   28 o  159.051   2.3813  255.123   6.6911  251.616   12.929  256.406   7.8198  158.148   4.0875  159.954   2.4444 -1.806015 4.762640 
1 1 1    8   11   29 f   85.947   2.2425   74.122   3.4100   74.380   6.6019   74.028   3.9824   85.958   3.8402   85.935   2.3171 0.2220917E-01 4.485063 
1 1 1    8   11   30 o   72.703   2.3021   53.196   2.5604   53.082   6.0577   53.221   2.8252   72.525   4.1763   72.881   1.9382 -0.3557205 4.604119 
1 1 1    8   11   31 o   34.737   4.8378   9.0223   2.1016   18.525   7.0852   8.1056   2.2007   41.159   8.8608   28.314   3.8861 12.84415 9.675557 
1 1 1    8   11   32 o   33.709   5.4783   11.355   2.2202   12.949   7.7247   11.212   2.3180   34.107   10.389   33.311   3.4794 0.7964897 10.95653 
1 1 1    8   11   33 o   31.863   4.2549   9.3558   2.0894   13.271   5.0874   8.5614   2.2916   34.722   7.5372   29.003   3.9507 5.719046 8.509852 
1 1 1    8   11   34 o   49.025   2.7610   23.047   2.2346   27.497   4.9687   21.918   2.5018   51.499   4.8241   46.552   2.6872 4.946846 5.521995 
1 1 1    8   11   35 o   16.790   4.8821   0.5377   2.3099   4.2161   4.7984  -0.5719   2.6353   21.294   8.1125   12.286   5.4339 9.008145 9.764166 
1 1 1    8   11   36 o   33.969   5.1367   14.900   2.6096   10.398   6.4905   15.768   2.8501   28.853   9.6047   39.084   3.6462 -10.23019 10.27346 
1 1 1    8   11   37 o   23.620   5.7544   6.3266   2.9016   6.5161   6.5545   6.2804   3.2359   24.030   9.4032   23.211   6.6357 0.8185768 11.50878 
1 1 1    8   11   38 o   55.189   3.5260   0.0000   0.0000  ?   ?    31.717   3.8920  ?   ?    55.189   3.5260      ?      ? 
1 1 1    8   11   39 o   25.486   6.8671   0.0000   0.0000  ?   ?    8.0300   3.5795  ?   ?    25.486   6.8671      ?      ? 
1 1 1    8   12    0 o  251.970   4.7803  649.076   23.423  702.631   30.674  574.173   36.277  264.803   5.7981  239.136   7.6018 0.000000 0.000000 
1 1 1    8   12    1 o  181.434   2.6435  330.740   9.4979  340.146   12.679  318.712   14.337  184.392   3.4381  178.475   4.0166 5.917694 5.287100 
1 1 1    8   12    2 o  290.200   3.3969  844.131   19.573  853.992   26.236  831.755   29.393  292.129   4.4905  288.272   5.0982 3.857483 6.793848 
1 1 1    8   12    3 o  453.465   4.8915  2058.87   44.349  2089.20   63.684  2030.31   61.796  456.701   6.9722  450.230   6.8627 6.470734 9.783079 
1 1 1    8   12    4 o  229.684   2.7459  527.958   12.474  526.807   19.106  528.813   16.468  229.457   4.1634  229.911   3.5813 -0.4535675 5.491794 
1 1 1    8   12    5 o  278.285   3.6753  780.660   19.551  794.497   24.418  755.946   32.634  281.782   4.3327  274.787   5.9380 6.995056 7.350666 
1 1 1    8   12    6 o  428.650   5.9567  1838.71   49.931  1827.25   64.107  1856.39   79.610  427.060   7.5056  430.240   9.2518 -3.180389 11.91342 
1 1 1    8   12    7 o  551.006   7.2418  3053.55   75.501  3028.80  129.546  3066.29   92.912  548.973   11.799  553.039   8.4001 -4.066223 14.48365 
1 1 1    8   12    8 o  368.419   4.8756  1362.06   33.969  1352.49   58.379  1366.95   41.767  367.333   7.9463  369.504   5.6518 -2.171143 9.751248 
1 1 1    8   12    9 o  319.501   3.7448  1024.17   23.768  1043.08   31.979  1000.82   35.526  322.825   4.9529  316.177   5.6180 6.647858 7.489571 
1 1 1    8   12   10 o  298.994   3.2621  894.674   19.507  892.200   27.521  897.173   27.653  298.579   4.6086  299.410   4.6180 -0.8304443 6.524178 
1 1 1    8   12   11 o  294.569   3.4758  867.304   20.227  860.568   26.558  876.609   31.214  293.231   4.5286  295.906   5.2743 -2.675720 6.951682 
1 1 1    8   12   12 o  328.098   4.1277  1074.48   27.012  1126.94   40.019  1030.57   36.610  335.416   5.9655  320.779   5.7064 14.63797 8.255335 
1 1 1    8   12   13 o  329.786   3.5824  1088.92   23.625  1077.72   33.081  1100.57   33.751  328.059   5.0419  331.513   5.0904 -3.454102 7.164734 
1 1 1    8   12   14 o  330.433   3.8824  1092.88   25.371  1086.78   33.431  1101.16   38.962  329.394   5.0746  331.473   5.8770 -2.079315 7.764743 
1 1 1    8   12   15 o  169.671   2.0071  287.626   6.7995  295.145   9.9562  281.053   9.3084  171.744   2.8986  167.598   2.7770 4.145615 4.014155 
1 1 1    8   12   16 o  197.557   2.6233  390.173   10.350  400.311   15.129  381.256   14.189  199.961   3.7831  195.153   3.6354 4.808395 5.246694 
1 1 1    8   12   17 o   90.092   1.8797   81.250   2.8957   81.185   5.9007   81.270   3.3234   90.051   3.2763   90.134   1.8436 -0.8272552E-01 3.759392 
1 1 1    8   12   18 o  148.989   2.2217  218.947   5.7378  228.863   11.585  215.723   6.6048  151.147   3.8322  146.830   2.2491 4.317291 4.443461 
1 1 1    8   12   19 o  122.104   2.2284  149.242   5.1274  149.496   8.8943  149.115   6.2751  122.152   3.6407  122.055   2.5706 0.9767151E-01 4.456712 
1 1 1    8   12   20 o  186.248   2.3579  343.670   8.5421  363.658   13.968  331.728   10.796  190.491   3.6664  182.005   2.9659 8.486542 4.715814 
1 1 1    8   12   21 o  112.165   1.7904  124.989   3.8834  129.701   6.4190  122.268   4.8773  113.805   2.8202  110.526   2.2064 3.278282 3.580718 
1 1 1    8   12   22 o   97.604   1.6565   93.746   2.9723   99.476   5.4752   91.351   3.5391   99.662   2.7469   95.545   1.8521 4.117271 3.312942 
1 1 1    8   12   23 o  146.200   2.1213  214.108   6.1938  215.441   9.0177  212.919   8.5219  146.623   3.0751  145.777   2.9229 0.8458252 4.242649 
1 1 1    8   12   24 o   61.664   2.2292   38.445   2.2920   37.532   4.8120   38.713   2.6067   61.143   3.9350   62.185   2.0960 -1.042076 4.458412 
1 1 1    8   12   25 o   57.532   2.1345   34.081   2.1843   31.199   4.0947   35.228   2.5824   55.750   3.6723   59.314   2.1769 -3.563244 4.269035 
1 1 1    8   12   26 o   72.167   2.1809   53.417   2.5761   50.166   5.4933   54.333   2.9167   70.668   3.8867   73.667   1.9796 -2.999588 4.361798 
1 1 1    8   12   27 o   70.692   2.2642   49.548   2.4614   51.113   5.8360   49.210   2.7146   71.281   4.0937   70.103   1.9361 1.178314 4.528445 
1 1 1    8   12   28 o   68.748   2.4133   46.915   2.5910   48.396   6.0208   46.579   2.8704   69.308   4.3435   68.188   2.1047 1.119156 4.826602 
1 1 1    8   12   29 o   46.759   3.0828   20.215   2.3743   25.412   5.3684   18.952   2.6472   50.077   5.3602   43.440   3.0470 6.637253 6.165682 
1 1 1    8   12   30 o   61.719   2.5776   36.914   2.6618   41.113   5.7359   35.761   3.0050   63.747   4.4990   59.692   2.5171 4.055611 5.155236 
1 1 1    8   12   31 o   56.378   2.7301   28.297   2.3979   38.591   5.9409   26.293   2.6209   61.601   4.8221   51.155   2.5617 10.44674 5.460293 
1 1 1    8   12   32 o   51.465   4.1923   27.336   2.3841   27.458   8.1659   27.324   2.4927   50.805   8.0365   52.126   2.3910 -1.320736 8.384673 
1 1 1    8   12   33 o   50.549   2.7703   24.834   2.0691   27.943   5.2464   24.262   2.2515   52.009   5.0437   49.089   2.2933 2.919888 5.540652 
1 1 1    8   12   34 o   48.873   3.0127   23.953   2.5330   25.920   5.1894   23.338   2.9022   49.800   5.2102   47.945   3.0266 1.854748 6.025467 
1 1 1    8   12   35 o   33.892   4.1873   12.553   2.3600   12.342   4.7525   12.623   2.7190   32.792   7.4189   34.992   3.8851 -2.200111 8.374612 
1 1 1    8   12   36 o   43.983   4.2053   19.582   3.0413   23.852   6.7591   18.498   3.4056   45.811   7.3771   42.155   4.0393 3.656254 8.410615 
1 1 1    8   12   37 o   51.854   4.2275   31.668   3.3689   26.531   7.3282   33.044   3.7935   47.220   7.7597   56.489   3.3578 -9.268883 8.455063 
1 1 1    8   12   38 o   18.286   7.3597   0.0000   0.0000  ?   ?    3.0544   4.1304  ?   ?    18.286   7.3597      ?      ? 
1 1 1    8   12   39 o   21.833   7.1357   0.0000   0.0000  ?   ?    6.0767   3.5825  ?   ?    21.833   7.1357      ?      ? 
1 1 1    8   13    0 o  222.455   4.9267  495.783   21.895  495.783   21.895  ?   ?   222.455   4.9267  ?   ?  0.000000 0.000000 
1 1 1    8   13    1 o  527.369   9.2619  2788.95   97.689  2788.95   97.689  ?   ?   527.369   9.2619  ?   ?       ?      ? 
1 1 1    8   13    2 o  598.041   7.4312  3586.67   88.827  3664.15  128.403  3515.56  123.012  604.206   10.626  591.876   10.392 12.33075 14.86249 
1 1 1    8   13    3 o  248.306   2.9307  618.190   14.467  604.662   21.551  629.285   19.518  245.820   4.3835  250.792   3.8913 -4.972214 5.861492 
1 1 1    8   13    4 o  354.459   4.6869  1268.30   31.703  1224.43   53.067  1292.65   39.533  349.571   7.5903  359.347   5.5006 -9.776062 9.373837 
1 1 1    8   13    5 o  361.224   4.2063  1309.67   30.208  1275.41   44.921  1337.95   40.816  356.873   6.2936  365.574   5.5824 -8.700592 8.412686 
1 1 1    8   13    6 o  203.544   2.4524  415.214   9.9234  407.544   14.797  421.483   13.377  201.827   3.6659  205.260   3.2587 -3.433151 4.904836 
1 1 1    8   13    7 o  278.077   3.2669  776.077   18.098  744.457   26.467  803.846   24.803  272.730   4.8522  283.423   4.3756 -10.69241 6.533740 
1 1 1    8   13    8 f  313.489   3.6829  985.396   22.909  997.585   30.640  969.947   34.497  315.711   4.8526  311.267   5.5413 4.444489 7.365743 
1 1 1    8   13    9 o  344.938   4.8281  1193.94   32.741  1203.03   42.646  1180.90   51.099  346.596   6.1521  343.279   7.4428 3.316772 9.656240 
1 1 1    8   13   10 o  271.009   3.2006  736.430   17.235  747.418   23.190  722.871   25.762  273.285   4.2428  268.732   4.7932 4.553314 6.401237 
1 1 1    8   13   11 o  141.582   1.9509  197.245   5.3875  186.603   6.8167  214.953   8.7935  136.582   2.4955  146.581   2.9995 -9.998779 3.901858 
1 1 1    8   13   12 o  341.136   4.5417  1165.24   29.185  1163.01   35.696  1169.75   50.688  340.772   5.2376  341.500   7.4213 -0.7272644 9.083397 
1 1 1    8   13   13 o  189.625   2.3466  360.742   8.8764  379.055   12.338  341.094   12.780  194.632   3.1695  184.618   3.4612 10.01411 4.693166 
1 1 1    8   13   14 o  179.209   2.2863  320.353   8.0856  315.113   10.565  327.761   12.563  177.456   2.9767  180.961   3.4711 -3.504913 4.572667 
1 1 1    8   13   15 o   61.093   2.1794   37.127   2.5114   38.027   4.3722   36.683   3.0680   61.635   3.5468   60.551   2.5334 1.083984 4.358702 
1 1 1    8   13   16 o  147.889   1.9920  220.355   5.8234  208.220   8.7988  229.814   7.7683  144.231   3.0502  151.546   2.5630 -7.315292 3.984099 
1 1 1    8   13   17 o  179.079   2.1864  320.547   7.4775  322.738   12.632  319.365   9.2777  179.519   3.5182  178.637   2.5968 0.8818817 4.372742 
1 1 1    8   13   18 o  186.808   2.5954  347.510   8.5387  354.102   16.721  345.185   9.9313  187.917   4.4490  185.699   2.6740 2.217697 5.190802 
1 1 1    8   13   19 o  175.120   2.2260  307.805   7.6940  302.913   11.832  311.389   10.128  173.890   3.4021  176.351   2.8715 -2.461105 4.451923 
1 1 1    8   13   20 o  178.432   2.1814  314.999   7.3559  330.779   12.830  307.273   8.9779  181.673   3.5312  175.191   2.5623 6.482803 4.362859 
1 1 1    8   13   21 f  126.895   1.9587  161.537   4.9597  156.257   7.1894  166.332   6.8510  124.905   2.8779  128.884   2.6578 -3.978790 3.917446 
1 1 1    8   13   22 o  206.736   2.5649  424.310   10.340  447.456   16.781  410.142   13.129  211.178   3.9731  202.294   3.2450 8.884445 5.129881 
1 1 1    8   13   23 o  142.351   1.9676  200.232   5.4094  213.607   9.0233  192.728   6.7586  145.979   3.0906  138.724   2.4360 7.255371 3.935205 
1 1 1    8   13   24 o   67.532   2.9342   45.773   2.7932   45.888   7.3218   45.753   3.0217   67.468   5.4261   67.595   2.2352 -0.1266403 5.868476 
1 1 1    8   13   25 o  142.186   2.2230  203.631   5.5417  200.867   10.838  204.609   6.4486  141.434   3.8314  142.939   2.2557 -1.504654 4.446064 
1 1 1    8   13   26 o  101.565   1.9657   0.0000   0.0000  ?   ?   103.287   3.9929  ?   ?   101.565   1.9657      ?      ? 
1 1 1    8   13   27 o   57.939   2.6222   31.694   2.3759   37.086   5.6766   30.549   2.6161   60.663   4.6788   55.216   2.3690 5.447048 5.244365 
1 1 1    8   13   28 o   84.109   2.3258   72.160   3.7055   67.626   6.2465   74.622   4.6029   81.971   3.8102   86.248   2.6684 -4.276848 4.651639 
1 1 1    8   13   29 o   63.978   2.5268   42.481   2.6199   39.001   5.6233   43.446   2.9609   62.128   4.5256   65.829   2.2490 -3.700775 5.053562 
1 1 1    8   13   30 o   57.886   3.6137   37.413   2.6071   29.972   7.3986   38.468   2.7858   53.860   6.8683   61.912   2.2498 -8.052151 7.227404 
1 1 1    8   13   31 o   53.628   2.8968   28.778   2.3655   29.704   5.6664   28.582   2.6032   53.918   5.2547   53.337   2.4403 0.5808144 5.793670 
1 1 1    8   13   32 o   39.200   3.1362   16.589   1.9436   14.191   4.2118   17.238   2.1909   37.036   5.6860   41.364   2.6483 -4.327312 6.272495 
1 1 1    8   13   33 o   30.435   4.2869   8.3133   1.9184   12.733   5.0576   7.5706   2.0733   33.648   7.6816   27.221   3.8083 6.426252 8.573777 
1 1 1    8   13   34 o   31.254   4.3283   10.105   2.2717   11.689   4.7569   9.6368   2.5856   31.970   7.5509   30.538   4.2335 1.432308 8.656670 
1 1 1    8   13   35 o   54.425   2.7846   28.823   2.5982   34.449   5.4678   27.182   2.9529   57.200   4.7795   51.650   2.8586 5.550240 5.569122 
1 1 1    8   13   36 f   35.142   5.5836   14.264   3.5196   16.140   6.6888   13.545   4.1390   35.603   9.2946   34.681   6.1900 0.9216461 11.16716 
1 1 1    8   13   37 o   59.370   3.8571   40.158   3.5479   35.720   7.8142   41.310   3.9820   55.475   7.0430   63.266   3.1470 -7.791088 7.714148 
1 1 1    8   13   38 o   32.378   6.4910   0.0000   0.0000  ?   ?    12.440   4.0551  ?   ?    32.378   6.4910      ?      ? 
1 1 1    8   14    0 o  491.060   9.1890  2421.85   84.950  2417.80  104.041  2429.95  147.140  490.865   10.609  491.256   15.007 0.000000 0.000000 
1 1 1    8   14    1 o  206.509   2.6808  426.574   11.066  423.497   15.376  429.880   15.940  205.738   3.7368  207.279   3.8450 -1.541656 5.361679 
1 1 1    8   14    2 o  508.322   7.0226  2607.90   70.840  2456.19  105.123  2734.10   95.880  494.569   10.628  522.074   9.1826 -27.50543 14.04519 
1 1 1    8   14    3 o  379.630   4.4272  1443.09   33.276  1444.65   50.798  1441.93   44.040  379.771   6.6880  379.490   5.8026 0.2805786 8.854330 
1 1 1    8   14    4 f  369.912   4.9151  1367.31   34.126  1380.83   59.780  1360.78   41.563  371.152   8.0534  368.672   5.6369 2.480682 9.830132 
1 1 1    8   14    5 o  282.527   3.3257  796.908   18.547  810.755   28.754  787.044   24.270  284.606   5.0516  280.448   4.3270 4.158142 6.651436 
1 1 1    8   14    6 o  203.609   2.4690  415.353   9.9817  409.570   14.991  419.959   13.379  202.328   3.7046  204.889   3.2648 -2.561264 4.937959 
1 1 1    8   14    7 o  296.179   3.2284  876.112   19.094  847.494   26.139  908.852   27.958  291.008   4.4912  301.350   4.6388 -10.34259 6.456715 
1 1 1    8   14    8 f  201.425   2.4745  407.088   9.9057  417.292   13.378  394.706   14.738  204.233   3.2753  198.617   3.7101 5.616241 4.948938 
1 1 1    8   14    9 o  264.898   3.3883  699.691   17.900  668.343   24.228  737.359   26.559  258.397   4.6882  271.399   4.8930 -13.00204 6.776508 
1 1 1    8   14   10 o  184.710   2.1527  339.129   7.9147  320.132   10.585  363.219   11.920  178.883   2.9586  190.537   3.1279 -11.65337 4.305493 
1 1 1    8   14   11 o  155.830   2.0613  238.498   6.2561  224.622   7.8904  261.989   10.266  149.845   2.6329  161.815   3.1723 -11.97000 4.122523 
1 1 1    8   14   12 o  300.616   3.5386  907.828   21.194  942.791   29.089  868.264   30.943  306.829   4.7402  294.404   5.2553 12.42520 7.077248 
1 1 1    8   14   13 o  274.015   3.2453  753.861   17.690  771.591   23.977  732.680   26.207  277.584   4.3189  270.446   4.8451 7.137939 6.490564 
1 1 1    8   14   14 o  404.845   4.7350  1646.65   37.987  1631.07   57.618  1658.64   50.521  403.048   7.1478  406.641   6.2120 -3.592987 9.469954 
1 1 1    8   14   15 o  186.321   2.2517  344.366   7.9566  357.283   13.740  337.850   9.7595  188.898   3.6369  183.744   2.6557 5.154083 4.503312 
1 1 1    8   14   16 o  160.202   2.3588  256.872   7.0428  257.256   12.479  256.693   8.5313  160.253   3.8937  160.151   2.6635 0.1013794 4.717502 
1 1 1    8   14   17 o  126.631   1.9722  160.653   4.9907  155.983   7.1352  165.126   6.9831  124.825   2.8581  128.438   2.7185 -3.613052 3.944480 
1 1 1    8   14   18 o   82.176   1.9559   64.365   2.6099   73.234   5.8980   62.206   2.9103   85.501   3.4491   78.851   1.8455 6.650574 3.911752 
1 1 1    8   14   19 o  197.243   2.3631  382.871   8.7641  409.914   15.509  370.183   10.623  202.210   3.8348  192.276   2.7624 9.933746 4.726174 
1 1 1    8   14   20 o  186.702   2.3455  348.119   8.5844  355.075   13.622  343.537   11.056  188.208   3.6189  185.196   2.9849 3.012283 4.691052 
1 1 1    8   14   21 o  124.843   1.9440  156.285   4.8363  153.841   7.1198  158.380   6.5901  123.927   2.8726  125.760   2.6201 -1.833061 3.888029 
1 1 1    8   14   22 o  126.368   2.1376  156.105   4.4930  167.143   9.6836  153.077   5.0720  129.072   3.7513  123.663   2.0507 5.408142 4.275210 
1 1 1    8   14   23 o  109.294   2.0380  123.212   3.5877  113.807   7.7856  125.748   4.0425  106.497   3.6553  112.090   1.8032 -5.593384 4.075904 
1 1 1    8   14   24 o  129.109   2.2031  161.676   4.6934  176.919   10.280  157.663   5.2752  132.732   3.8726  125.486   2.1019 7.245743 4.406278 
1 1 1    8   14   25 o  110.561   2.2683  121.548   4.6370  125.419   8.3970  119.850   5.5619  111.752   3.7570  109.369   2.5427 2.382690 4.536567 
1 1 1    8   14   26 o  126.625   1.9608   0.0000   0.0000  ?   ?   160.558   4.9657  ?   ?   126.625   1.9608      ?      ? 
1 1 1    8   14   27 o   43.010   3.2226   17.487   2.1533   20.548   5.1903   16.851   2.3665   45.037   5.7623   40.982   2.8873 4.054573 6.445168 
1 1 1    8   14   28 o   60.973   2.5589   33.211   2.7779   47.009   5.6975   28.907   3.1817   68.290   4.1715   53.657   2.9649 14.63302 5.117842 
1 1 1    8   14   29 o   50.120   3.0837   25.170   2.3875   25.731   5.6057   25.045   2.6388   50.292   5.5732   49.948   2.6415 0.3439178 6.167484 
1 1 1    8   14   30 o   90.742   2.8090   83.989   3.7459   82.235   9.2594   84.333   4.0961   89.818   5.1545   91.666   2.2342 -1.848167 5.617920 
1 1 1    8   14   31 o   98.419   2.0638   97.643   3.2191   97.630   7.2750   97.646   3.5896   98.176   3.7051   98.663   1.8191 -0.4865952 4.127573 
1 1 1    8   14   32 o   18.137   4.5953   3.0022   1.8214   2.3958   4.2120   3.1416   2.0200   18.904   7.4964   17.371   5.3171 1.532614 9.190619 
1 1 1    8   14   33 o   51.618   2.9133   29.025   2.3270   24.689   5.1667   30.129   2.6063   48.595   5.3161   54.640   2.3850 -6.045200 5.826576 
1 1 1    8   14   34 o   46.868   3.0639   20.823   2.4675   26.785   5.2542   19.136   2.7948   50.430   5.2094   43.305   3.2269 7.125347 6.127849 
1 1 1    8   14   35 o   21.479   5.1935   5.3638   2.5362   0.2453   6.6248   6.2428   2.7454   19.378   8.5873   23.580   5.8437 -4.201477 10.38699 
1 1 1    8   14   36 o   58.101   3.9158   36.014   3.9769   38.502   7.8590   35.158   4.6108   58.250   6.7459   57.952   3.9782 0.2981491 7.831538 
1 1 1    8   14   37 o   20.932   5.8405   3.9233   2.9402   6.5673   6.9318   3.3433   3.2467   23.793   9.5514   18.072   6.7242 5.720882 11.68098 
1 1 1    8   14   38 o   24.709   6.5816   0.0000   0.0000  ?   ?    7.4395   3.3117  ?   ?    24.709   6.5816      ?      ? 
1 1 1    8   15    0 o  714.290   10.930  5130.25  155.959  5185.85  222.891  5076.92  218.299  718.065   15.536  710.514   15.378 0.000000 0.000000 
1 1 1    8   15    1 o  552.906   6.4330  3061.16   70.216  3035.26   92.005  3097.29  108.663  550.238   8.3605  555.574   9.7793 -5.335876 12.86597 
1 1 1    8   15    2 o  277.715   3.0361  771.226   16.855  755.620   23.389  788.084   24.310  274.796   4.2557  280.633   4.3312 -5.837646 6.072105 
1 1 1    8   15    3 o  207.350   2.3383  430.059   9.6965  425.292   13.621  434.956   13.806  206.185   3.3032  208.514   3.3106 -2.329147 4.676684 
1 1 1    8   15    4 o  122.455   1.7988  151.330   4.3413  141.234   6.6056  159.006   5.7600  118.825   2.7796  126.086   2.2842 -7.260399 3.597697 
1 1 1    8   15    5 o  412.354   5.7657  1695.25   46.243  1744.74   75.168  1665.12   58.657  417.053   9.0119  407.655   7.1944 9.398193 11.53138 
1 1 1    8   15    6 o  220.487   2.6607  487.562   11.672  474.370   17.283  498.626   15.828  217.731   3.9688  223.242   3.5450 -5.511444 5.321481 
1 1 1    8   15    7 o  325.661   3.8285  1064.76   24.803  1092.41   33.645  1031.84   36.708  330.329   5.0927  320.993   5.7178 9.335388 7.656951 
1 1 1    8   15    8 o  385.220   4.1642  1485.60   32.070  1512.93   46.166  1460.11   44.582  388.636   5.9395  381.803   5.8384 6.832947 8.328481 
1 1 1    8   15    9 o  170.210   2.0238  289.693   6.8872  284.141   9.5943  295.595   9.8924  168.529   2.8465  171.891   2.8775 -3.362503 4.047541 
1 1 1    8   15   10 o  334.435   3.9482  1109.70   25.806  1170.29   41.615  1071.85   32.894  341.722   6.0891  327.147   5.0274 14.57471 7.896301 
1 1 1    8   15   11 f  228.899   3.6473  507.567   16.224  597.222   27.054  457.213   20.275  244.133   5.5408  213.666   4.7445 30.46690 7.294613 
1 1 1    8   15   12 o  248.999   3.1964  618.666   15.863  647.416   23.625  595.060   21.407  254.237   4.6462  243.761   4.3910 10.47559 6.392789 
1 1 1    8   15   13 o   88.519   1.7995   79.208   3.0079   75.902   5.1376   80.933   3.7102   87.091   2.9496   89.947   2.0624 -2.856155 3.599098 
1 1 1    8   15   14 o  153.939   1.9589  239.125   5.8132  229.554   9.4950  244.863   7.3521  151.438   3.1350  156.439   2.3498 -5.001114 3.917866 
1 1 1    8   15   15 o  174.769   2.5077  305.922   8.2219  305.763   14.381  306.000   10.021  174.691   4.1161  174.846   2.8657 -0.1550598 5.015436 
1 1 1    8   15   16 o  175.593   2.1494  305.900   7.1423  317.316   12.389  300.217   8.7410  177.991   3.4803  173.195   2.5235 4.796356 4.298862 
1 1 1    8   15   17 o  116.862   1.9094  135.049   4.3722  144.779   7.0196  128.881   5.5886  120.249   2.9188  113.476   2.4625 6.773399 3.818764 
1 1 1    8   15   18 o   67.757   3.4197   46.084   2.6294   46.092   8.8374   46.083   2.7541   67.653   6.5314   67.862   2.0292 -0.2090073 6.839396 
1 1 1    8   15   19 o  138.238   1.8519  188.109   4.7726  200.185   8.5751  182.690   5.7446  141.369   3.0329  135.108   2.1259 6.261078 3.703774 
1 1 1    8   15   20 o  198.369   2.8224  396.518   10.451  389.806   18.373  399.728   12.707  197.007   4.6631  199.730   3.1810 -2.722794 5.644775 
1 1 1    8   15   21 o   96.500   2.0849   93.267   3.2415   93.353   7.1796   93.245   3.6329   96.473   3.7210   96.526   1.8818 -0.5308533E-01 4.169796 
1 1 1    8   15   22 o   67.279   2.4734   42.351   2.9456   52.055   5.9607   39.215   3.3882   71.993   4.1398   62.564   2.7078 9.429550 4.946712 
1 1 1    8   15   23 o   64.765   3.2043   39.170   2.3003   45.952   8.2427   38.597   2.3954   67.436   6.1115   62.094   1.9289 5.341671 6.408669 
1 1 1    8   15   24 o   99.555   2.1545   96.945   3.4407  103.479   7.7855   95.359   3.8356  101.511   3.8348   97.598   1.9650 3.913170 4.308957 
1 1 1    8   15   25 o  113.979   2.1457  129.867   3.8318  131.054   8.8215  129.591   4.2541  114.189   3.8627  113.770   1.8696 0.4185410 4.291351 
1 1 1    8   15   26 o  107.235   1.8439   0.0000   0.0000  ?   ?   115.133   3.9547  ?   ?   107.235   1.8439      ?      ? 
1 1 1    8   15   27 o   54.849   2.8511   30.341   2.5652   30.234   5.5319   30.371   2.8953   54.674   5.0590   55.025   2.6309 -0.3506165 5.702234 
1 1 1    8   15   28 o   43.054   3.4067   18.811   2.3038   18.662   5.2523   18.846   2.5635   42.791   6.1372   43.316   2.9591 -0.5247612 6.813312 
1 1 1    8   15   29 o   20.563   5.0056   3.8888   2.0238   3.3434   5.2212   3.9852   2.1954   21.649   8.4087   19.476   5.4332 2.172836 10.01126 
1 1 1    8   15   30 o   77.712   2.2535   62.629   2.6690   58.133   6.2239   63.642   2.9544   75.754   4.1079   79.671   1.8541 -3.916847 4.506995 
1 1 1    8   15   31 o   38.679   3.3449   13.729   2.0158   17.987   4.9418   12.879   2.2078   41.649   5.9326   35.709   3.0914 5.939915 6.689761 
1 1 1    8   15   32 o   16.019   4.3297   2.1215   1.8780  -2.1327   4.4053   3.0663   2.0761   14.852   6.7558   17.186   5.4170 -2.333555 8.659387 
1 1 1    8   15   33 o   55.583   2.9719   33.581   3.0005   27.288   5.2086   36.706   3.6707   51.074   5.0991   60.091   3.0543 -9.016270 5.943840 
1 1 1    8   15   34 o   47.034   3.2165   22.280   2.8120   25.464   5.1388   20.919   3.3596   49.010   5.2426   45.057   3.7282 3.952595 6.433058 
1 1 1    8   15   35 o   44.857   4.0016   19.135   2.7286   26.275   6.8998   17.811   2.9708   48.187   7.1595   41.527   3.5769 6.659595 8.003276 
1 1 1    8   15   36 o   66.994   2.9261   0.0000   0.0000  ?   ?    46.113   3.9206  ?   ?    66.994   2.9261      ?      ? 
1 1 1    8   15   37 o   15.929   5.1542  -0.0675   2.9799  -1.8205   7.1364   0.3027   3.2795   17.751   8.2661   14.108   6.1593 3.643951 10.30849 
1 1 1    8   16    0 o  256.492   4.0154  659.048   20.567  652.275   28.607  666.295   29.590  255.133   5.6122  257.851   5.7441 0.000000 0.000000 
1 1 1    8   16    1 o  389.517   4.5489  1518.38   35.028  1510.90   46.111  1528.59   53.862  388.431   5.9355  390.603   6.8948 -2.171753 9.097703 
1 1 1    8   16    2 o  204.184   2.3191  417.076   9.4700  418.391   13.473  415.793   13.313  204.501   3.2942  203.866   3.2652 0.6349182 4.638260 
1 1 1    8   16    3 o  215.618   2.8376  464.265   12.217  481.242   17.904  449.476   16.711  219.296   4.0822  211.940   3.9424 7.356308 5.675153 
1 1 1    8   16    4 o  287.497   5.5278  830.407   30.006  823.627   51.713  833.848   36.842  286.485   9.0255  288.510   6.3849 -2.025330 11.05562 
1 1 1    8   16    5 o  357.073   4.4887  1266.89   31.847  1191.65   42.235  1366.05   48.485  344.907   6.1226  369.238   6.5656 -24.33105 8.977370 
1 1 1    8   16    6 o  241.404   3.1274  581.873   15.073  560.111   20.593  606.987   22.123  236.557   4.3527  246.250   4.4919 -9.692459 6.254828 
1 1 1    8   16    7 o  484.952   6.0434  2360.42   58.608  2335.89   82.073  2385.95   83.719  482.390   8.5069  487.514   8.5863 -5.124359 12.08688 
1 1 1    8   16    8 o  210.948   2.5979  445.757   10.867  448.633   14.479  442.048   16.444  211.738   3.4191  210.157   3.9123 1.581467 5.195803 
1 1 1    8   16    9 o  256.622   3.0787  661.192   15.756  617.037   22.589  703.031   21.989  248.240   4.5499  265.004   4.1488 -16.76320 6.157414 
1 1 1    8   16   10 o  321.604   4.5356  1032.62   28.388  1057.41   46.021  1017.40   36.067  324.602   7.0888  318.606   5.6601 5.996094 9.071203 
1 1 1    8   16   11 o  270.514   4.7553  740.573   20.622  723.871   45.690  744.847   23.110  268.297   8.5147  272.730   4.2369 -4.432098 9.510588 
1 1 1    8   16   12 o  160.059   2.1020  258.569   6.6650  235.925   9.8534  277.669   9.0494  153.534   3.2089  166.584   2.7162 -13.05005 4.204078 
1 1 1    8   16   13 o  275.851   3.2764  765.225   17.984  732.358   26.464  793.430   24.515  270.293   4.8954  281.409   4.3558 -11.11526 6.552705 
1 1 1    8   16   14 o  120.393   1.8202  145.729   4.2740  141.955   6.8032  148.190   5.4934  119.089   2.8564  121.698   2.2570 -2.608620 3.640446 
1 1 1    8   16   15 o  253.408   3.6791  615.271   17.350  723.903   31.918  569.709   20.670  268.427   5.9453  238.389   4.3354 30.03783 7.358170 
1 1 1    8   16   16 o  160.143   2.0175  253.048   6.0685  267.495   10.732  246.256   7.3579  163.424   3.2833  156.863   2.3453 6.561646 4.034965 
1 1 1    8   16   17 o  137.487   2.2014  183.984   4.9950  198.854   10.909  180.039   5.6186  140.843   3.8726  134.131   2.0944 6.712555 4.402725 
1 1 1    8   16   18 o   87.207   2.9085   72.816   3.3085   80.956   9.7518   71.757   3.5171   89.737   5.4336   84.677   2.0768 5.060036 5.816904 
1 1 1    8   16   19 o  146.865   2.3162  212.443   6.0793  224.385   11.732  208.059   7.1081  149.572   3.9218  144.158   2.4654 5.414169 4.632366 
1 1 1    8   16   20 o  128.309   2.1329  162.366   4.5555  169.640   9.7507  160.334   5.1524  130.051   3.7488  126.567   2.0355 3.483673 4.265748 
1 1 1    8   16   21 o   79.005   2.2283   64.923   2.7194   58.892   6.2047   66.357   3.0255   76.585   4.0509   81.425   1.8578 -4.840057 4.456570 
1 1 1    8   16   22 o  103.426   2.2131  108.574   3.8846  104.751   7.9286  109.782   4.4561  102.139   3.8812  104.713   2.1278 -2.573105 4.426243 
1 1 1    8   16   23 o  156.930   2.4553  253.277   7.2846  227.178   12.173  267.840   9.0925  150.379   4.0473  163.481   2.7809 -13.10188 4.910635 
1 1 1    8   16   24 o  108.702   2.1299  110.801   3.4408  130.316   8.7873  107.267   3.7393  113.887   3.8579  103.516   1.8062 10.37132 4.259768 
1 1 1    8   16   25 o  157.462   2.3872  248.399   6.1569  249.896   13.346  247.995   6.9395  157.581   4.2347  157.343   2.2052 0.2380981 4.774465 
1 1 1    8   16   26 o   69.046   2.2654   46.104   2.3736   50.635   5.8102   45.196   2.6005   70.915   4.0966   67.177   1.9355 3.738335 4.530855 
1 1 1    8   16   27 o   76.508   2.4513   58.654   3.0787   59.230   6.6571   58.497   3.4723   76.624   4.3440   76.392   2.2727 0.2328186 4.902583 
1 1 1    8   16   28 o   75.179   2.4389   58.805   3.1148   53.260   6.2364   60.648   3.5954   72.599   4.2951   77.759   2.3119 -5.159683 4.877789 
1 1 1    8   16   29 o   61.239   3.3221   36.100   2.4317   40.695   7.9101   35.621   2.5555   62.894   6.2885   59.583   2.1445 3.310284 6.644100 
1 1 1    8   16   30 o   39.274   3.9523   16.456   2.2382   15.530   5.3376   16.653   2.4654   37.915   7.2993   40.633   3.0337 -2.718292 7.904629 
1 1 1    8   16   31 o   66.206   2.3651   42.803   2.5365   47.221   5.6965   41.710   2.8328   68.012   4.1879   64.399   2.1994 3.613617 4.730287 
1 1 1    8   16   32 o   46.666   3.1887   23.691   2.3234   20.478   5.1153   24.526   2.6079   44.084   5.8018   49.249   2.6477 -5.165161 6.377409 
1 1 1    8   16   33 o   33.860   4.5644   15.314   2.6778   6.8857   4.8852   18.934   3.2016   24.786   8.3327   42.935   3.7284 -18.14935 9.128749 
1 1 1    8   16   34 o   36.441   4.9720   13.585   2.5393   17.451   6.8231   12.964   2.7358   37.510   9.1612   35.372   3.8672 2.138706 9.944008 
1 1 1    8   16   35 o   44.965   5.0923   25.344   3.2302   19.970   7.4369   26.593   3.5861   39.257   9.5501   50.674   3.5385 -11.41724 10.18454 
1 1 1    8   16   36 o   21.885   5.6040   5.6119   2.8909   2.4453   7.1875   6.2231   3.1576   20.781   9.0952   22.989   6.5494 -2.207897 11.20793 
1 1 1    8   16   37 o   18.949   5.4884   3.4035   3.0334   0.0847   7.1748   4.1258   3.3472   18.791   8.5673   19.107   6.8623 -0.3157997 10.97678 
1 1 1    8   17    0 o  114.018   2.3319  130.524   5.3010  135.230   7.4072  125.584   7.5896  116.143   3.1942  111.894   3.3983 0.000000 0.000000 
1 1 1    8   17    1 o  148.844   2.0116  222.137   5.9395  225.789   7.9462  217.513   8.9410  150.237   2.6445  147.451   3.0319 2.786774 4.023154 
1 1 1    8   17    2 o  222.769   2.7224  496.610   11.995  496.543   15.832  496.700   18.381  222.763   3.5535  222.774   4.1254 -0.1103210E-01 5.444829 
1 1 1    8   17    3 o  224.384   3.2648  503.951   14.377  504.411   22.632  503.640   18.615  224.446   5.0417  224.321   4.1493 0.1249084 6.529583 
1 1 1    8   17    4 o  141.960   3.3205  201.430   7.6303  202.326   16.811  201.198   8.5631  142.110   5.9150  141.810   3.0192 0.2997131 6.640957 
1 1 1    8   17    5 o  332.107   4.1916  1104.66   27.833  1088.08   38.784  1122.27   39.966  329.543   5.8845  334.671   5.9709 -5.127899 8.383273 
1 1 1    8   17    6 o  254.237   3.2707  646.889   16.626  635.375   23.175  659.100   23.865  251.909   4.5999  256.565   4.6509 -4.656555 6.541441 
1 1 1    8   17    7 o  270.691   3.8930  735.178   20.699  739.686   26.896  728.630   32.414  271.760   4.9486  269.622   6.0110 2.138336 7.785902 
1 1 1    8   17    8 o  329.997   4.6644  1093.78   30.226  1100.32   39.256  1084.26   47.370  331.306   5.9244  328.687   7.2060 2.618591 9.328726 
1 1 1    8   17    9 o  188.335   2.2655  358.318   8.3039  339.858   13.195  370.423   10.685  184.263   3.5805  192.407   2.7767 -8.144730 4.531008 
1 1 1    8   17   10 o  141.297   1.9691  201.792   5.5046  181.433   8.1349  218.987   7.4761  134.648   3.0208  147.945   2.5267 -13.29636 3.938166 
1 1 1    8   17   11 o  275.372   4.3083  749.360   23.494  683.742   30.711  841.946   36.480  261.087   5.8814  289.657   6.2971 -28.57053 8.616559 
1 1 1    8   17   12 o  189.003   2.2644  361.667   8.3468  338.165   13.130  377.604   10.813  183.766   3.5725  194.239   2.7833 -10.47321 4.528790 
1 1 1    8   17   13 o  266.050   3.4809  721.895   17.001  679.009   30.454  741.313   20.491  260.056   5.8552  272.044   3.7662 -11.98886 6.961863 
1 1 1    8   17   14 o  239.678   4.2106  575.413   14.721  579.864   37.063  574.580   16.040  239.835   7.7268  239.522   3.3484 0.3127899 8.421125 
1 1 1    8   17   15 o  147.234   2.9847  214.569   6.0306  221.190   16.447  213.541   6.4821  148.391   5.5418  146.078   2.2187 2.313156 5.969413 
1 1 1    8   17   16 o   61.359   2.7648   40.385   2.6145   33.642   5.8450   42.072   2.9233   57.881   5.0491   64.836   2.2543 -6.954685 5.529549 
1 1 1    8   17   17 o  177.911   2.4725  317.974   7.3916  315.828   15.418  318.614   8.4226  177.414   4.3451  178.408   2.3605 -0.9938354 4.944904 
1 1 1    8   17   18 o  149.351   2.2705   0.0000   0.0000  ?   ?   223.277   6.7819  ?   ?   149.351   2.2705      ?      ? 
1 1 1    8   17   19 o   66.686   2.3614   40.035   2.0806   50.911   6.2326   38.671   2.2072   71.208   4.3764   62.165   1.7753 9.042759 4.722755 
1 1 1    8   17   20 o   93.749   2.1208   82.384   2.8060   96.349   7.6273   80.198   3.0176   97.976   3.8924   89.522   1.6854 8.453819 4.241614 
1 1 1    8   17   21 o   89.081   2.2180   78.587   3.2307   81.256   7.0694   77.883   3.6322   89.960   3.9292   88.202   2.0590 1.757530 4.436017 
1 1 1    8   17   22 o  109.785   2.7861  124.235   4.1168  116.766   11.216  125.398   4.4257  107.649   5.2096  111.920   1.9772 -4.271057 5.572174 
1 1 1    8   17   23 o  100.800   2.2016  104.960   3.3580   97.247   7.9093  106.656   3.7089   98.375   4.0200  103.224   1.7965 -4.849197 4.403139 
1 1 1    8   17   24 o   81.336   2.4218   66.502   2.9478   66.320   7.1725   66.539   3.2334   81.156   4.4190   81.515   1.9834 -0.3583145 4.843635 
1 1 1    8   17   25 o  133.078   2.2737  177.139   5.1055  178.991   10.629  176.583   5.8209  133.391   3.9842  132.765   2.1922 0.6255341 4.547472 
1 1 1    8   17   26 o   96.937   1.9846   0.0000   0.0000  ?   ?    94.135   3.8476  ?   ?    96.937   1.9846      ?      ? 
1 1 1    8   17   27 o  108.959   2.2100  120.880   3.9926  116.542   8.4164  122.140   4.5354  107.523   3.9138  110.395   2.0542 -2.871254 4.420088 
1 1 1    8   17   28 o   70.169   2.6096   51.079   3.0085   47.315   6.3481   52.169   3.4165   68.256   4.6502   72.082   2.3698 -3.826035 5.219264 
1 1 1    8   17   29 o   84.561   2.2731   71.082   2.8247   73.599   7.0882   70.607   3.0798   85.207   4.1594   83.916   1.8351 1.290649 4.546242 
1 1 1    8   17   30 o   52.810   2.8799   27.730   2.3246   29.407   5.5729   27.377   2.5578   53.464   5.2118   52.157   2.4520 1.306278 5.759794 
1 1 1    8   17   31 o   36.433   4.4581   16.428   2.2045   11.197   5.3969   17.475   2.4152   31.317   8.4293   41.550   2.9063 -10.23324 8.916239 
1 1 1    8   17   32 o   54.380   2.8392   30.030   2.4140   31.038   5.5713   29.797   2.6786   54.465   5.1146   54.295   2.4667 0.1694298 5.678324 
1 1 1    8   17   33 o   29.841   4.7117   10.733   2.4270   8.1430   5.0445   11.513   2.7684   26.366   8.4581   33.316   4.1549 -6.949390 9.423481 
1 1 1    8   17   34 o   23.679   5.5786   5.9431   2.4856   6.6696   6.6312   5.8243   2.6811   24.620   9.4941   22.738   5.8604 1.882154 11.15711 
1 1 1    8   17   35 o   19.122   5.5109   3.1919   2.9177   0.9541   6.9446   3.6716   3.2152   19.625   8.7349   18.619   6.7218 1.006876 11.02186 
1 1 1    8   17   36 o   23.641   5.9297   6.1291   2.9446   9.3745   6.7719   5.3723   3.2700   26.069   9.7090   21.212   6.8103 4.856333 11.85941 
1 1 1    8   17   37 o   21.760   6.4332   4.8923   5.0312  -0.4423   7.2771   9.7774   6.9637   18.112   8.4003   25.408   9.7458 -7.296602 12.86650 
1 1 1    8   18    0 o   93.651   3.5534   87.177   5.5983   91.059   11.664   86.015   6.3814   94.767   6.2084   92.535   3.4586 0.000000 0.000000 
1 1 1    8   18    1 o  240.608   3.3520  573.318   14.863  563.571   17.766  596.049   27.130  237.298   3.7435  243.917   5.5614 -6.619705 6.703919 
1 1 1    8   18    2 o  274.578   5.0278  755.114   23.679  758.402   48.075  754.061   27.208  274.758   8.7486  274.398   4.9578 0.3592834 10.05569 
1 1 1    8   18    3 o  327.574   6.2863  1067.77   38.297  1106.91   68.678  1050.11   46.136  331.602   10.356  323.545   7.1298 8.057190 12.57263 
1 1 1    8   18    4 o  357.659   5.0525  1280.48   35.248  1296.61   56.641  1270.29   45.029  359.366   7.8807  355.952   6.3251 3.414246 10.10508 
1 1 1    8   18    5 o  120.068   2.5378  145.234   5.7002  141.602   9.9614  147.003   6.9507  118.926   4.1881  121.211   2.8672 -2.285172 5.075503 
1 1 1    8   18    6 o  216.208   3.2362  465.962   13.537  476.819   22.277  459.606   17.045  218.156   5.1057  214.261   3.9777 3.894211 6.472315 
1 1 1    8   18    7 o  317.756   4.5110  1013.27   28.050  1010.73   44.495  1014.95   36.134  317.322   7.0111  318.189   5.6781 -0.8674316 9.022001 
1 1 1    8   18    8 o  198.534   3.3443  394.812   13.278  387.891   18.681  401.880   18.877  196.774   4.7468  200.294   4.7124 -3.519455 6.688684 
1 1 1    8   18    9 o  197.986   2.9974  392.746   11.491  391.939   18.757  393.230   14.538  197.786   4.7418  198.187   3.6678 -0.4013824 5.994775 
1 1 1    8   18   10 o  220.588   3.0731  488.816   12.587  484.017   22.393  491.033   15.219  219.715   5.0960  221.460   3.4361 -1.744919 6.146182 
1 1 1    8   18   11 f  199.103   2.6847  403.296   9.1881  384.860   18.359  409.456   10.613  195.935   4.6850  202.271   2.6234 -6.336456 5.369494 
1 1 1    8   18   12 o  204.217   2.8967  423.965   11.237  397.991   18.846  438.295   13.998  199.223   4.7299  209.211   3.3454 -9.987930 5.793400 
1 1 1    8   18   13 o  272.790   3.9244  746.866   20.883  749.612   33.475  745.117   26.721  273.071   6.1293  272.509   4.9027 0.5623169 7.848859 
1 1 1    8   18   14 o   76.002   2.9414   52.358   2.4782   64.905   9.0036   51.329   2.5778   80.376   5.6009   71.627   1.7994 8.749222 5.882876 
1 1 1    8   18   15 o   96.168   2.1755   96.951   3.2975   85.655   7.2791   99.867   3.6988   92.431   3.9376   99.905   1.8512 -7.474197 4.351042 
1 1 1    8   18   16 o  109.256   2.1002  122.085   3.5186  115.635   8.1985  123.542   3.8956  107.393   3.8171  111.118   1.7529 -3.725945 4.200329 
1 1 1    8   18   17 o  127.544   1.8626   0.0000   0.0000  ?   ?   162.782   4.7512  ?   ?   127.544   1.8626      ?      ? 
1 1 1    8   18   18 o   87.829   2.2133   79.659   2.7580   73.976   7.0402   80.689   2.9976   85.857   4.1000   89.801   1.6690 -3.943893 4.426665 
1 1 1    8   18   19 o   74.314   3.0209   51.932   2.5118   59.879   8.8757   51.240   2.6188   77.074   5.7579   71.553   1.8300 5.520699 6.041730 
1 1 1    8   18   20 o   97.959   2.2063   97.669   3.3900   93.838   7.6979   98.590   3.7758   96.672   3.9815   99.246   1.9022 -2.573875 4.412534 
1 1 1    8   18   21 o   85.966   2.3242   72.103   3.1629   77.472   7.2951   70.861   3.5099   87.805   4.1541   84.127   2.0861 3.677734 4.648498 
1 1 1    8   18   22 o  158.802   2.4379  247.230   6.4975  263.847   13.813  242.508   7.3630  162.004   4.2632  155.600   2.3660 6.404861 4.875723 
1 1 1    8   18   23 o   72.056   2.5398   52.276   2.5410   51.981   6.7692   52.324   2.7415   71.822   4.7124   72.290   1.8962 -0.4681778 5.079628 
1 1 1    8   18   24 o  135.597   2.2713  185.623   5.2220  182.504   10.722  186.593   5.9790  134.712   3.9797  136.482   2.1904 -1.769348 4.542660 
1 1 1    8   18   25 o  106.379   2.2651  117.118   3.9443  107.680   8.3590  119.822   4.4737  103.396   4.0422  109.362   2.0454 -5.965622 4.530206 
1 1 1    8   18   26 o  128.996   2.1599   0.0000   0.0000  ?   ?   166.781   5.5725  ?   ?   128.996   2.1599      ?      ? 
1 1 1    8   18   27 o   92.291   2.3185   89.845   3.1987   79.626   7.5515   92.080   3.5312   88.727   4.2555   95.856   1.8419 -7.128578 4.636977 
1 1 1    8   18   28 o   35.991   5.4764   16.222   2.3174   10.046   7.8206   16.817   2.4263   31.105   10.543   40.876   2.9679 -9.770594 10.95274 
1 1 1    8   18   29 o   36.520   5.6428   18.335   2.1528   8.5240   8.6647   18.980   2.2225   29.613   10.992   43.426   2.5589 -13.81351 11.28559 
1 1 1    8   18   30 o   51.607   3.0530   29.052   2.1678   24.745   5.5696   29.820   2.3534   48.764   5.7108   54.450   2.1610 -5.685791 6.105979 
1 1 1    8   18   31 o   47.246   3.2622   23.688   2.3248   22.123   5.4599   24.035   2.5693   45.739   5.9686   48.753   2.6350 -3.014107 6.524387 
1 1 1    8   18   32 o   40.919   3.7186   16.618   2.2537   19.265   5.6914   16.126   2.4543   42.049   6.7676   39.789   3.0842 2.260605 7.437215 
1 1 1    8   18   33 o   42.008   3.7077   18.250   2.4861   19.790   5.6068   17.874   2.7737   42.293   6.6286   41.723   3.3239 0.5699310 7.415338 
1 1 1    8   18   34 o   37.140   5.4082   17.546   2.5009   14.426   7.5520   17.931   2.6505   32.529   10.340   41.750   3.1742 -9.221432 10.81647 
1 1 1    8   18   35 o   16.628   5.3673  -0.5338   3.4153  -1.3307   7.2515  -0.3067   3.8717   18.533   8.5129   14.722   6.5392 3.811134 10.73460 
1 1 1    8   18   36 o   16.447   5.2763   0.2730   2.9459   0.2592   7.1684   0.2758   3.2313   18.901   8.6029   13.992   6.1114 4.908682 10.55269 
1 1 1    8   19    0 o  208.880   3.8946   0.0000   0.0000  ?   ?   437.004   16.257  ?   ?   208.880   3.8946 0.000000 0.000000 
1 1 1    8   19    1 o  224.616   2.9149  505.154   13.092  505.068   18.327  505.242   18.709  224.600   4.0799  224.633   4.1644 -0.3297424E-01 5.829888 
1 1 1    8   19    2 o  110.620   2.2668   0.0000   0.0000  ?   ?   122.415   5.0151  ?   ?   110.620   2.2668      ?      ? 
1 1 1    8   19    3 o  151.002   2.4990  227.243   6.7571  230.458   12.875  226.020   7.9382  151.705   4.2435  150.300   2.6408 1.404800 4.998068 
1 1 1    8   19    4 o  229.223   3.2321  520.799   13.605  540.083   24.976  512.664   16.222  232.137   5.3797  226.308   3.5841 5.828415 6.464258 
1 1 1    8   19    5 o  287.769   3.9150  827.912   21.046  836.271   37.203  823.978   25.523  288.712   6.4430  286.827   4.4492 1.885223 7.829922 
1 1 1    8   19    6 o  309.213   4.1636  963.832   24.357  943.205   41.660  974.544   30.023  306.542   6.7952  311.884   4.8132 -5.341522 8.327191 
1 1 1    8   19    7 o   70.423   2.8051   49.803   2.9439   49.452   7.1982   49.874   3.2261   70.241   5.1240   70.605   2.2846 -0.3644409 5.610205 
1 1 1    8   19    8 o   69.985   3.0736   51.005   3.9464   44.026   6.9043   54.392   4.8095   66.260   5.2100   73.710   3.2624 -7.450615 6.147162 
1 1 1    8   19    9 o  122.090   2.5799  148.040   6.1769  155.449   9.8523  143.242   7.9287  124.569   3.9545  119.610   3.3144 4.959427 5.159800 
1 1 1    8   19   10 o  206.683   3.3743  428.295   13.931  429.188   20.218  427.488   19.223  206.874   4.8865  206.491   4.6547 0.3830261 6.748617 
1 1 1    8   19   11 o  101.281   2.1473   99.344   3.4206  108.207   7.9853   97.352   3.7855  103.920   3.8420   98.643   1.9188 5.276962 4.294540 
1 1 1    8   19   12 o   84.477   2.3228   71.793   2.9524   70.993   7.1252   71.959   3.2440   84.149   4.2337   84.806   1.9126 -0.6576691 4.645641 
1 1 1    8   19   13 o  156.977   3.0282  250.603   6.3793  242.420   17.579  251.844   6.8460  155.315   5.6591  158.639   2.1577 -3.324203 6.056493 
1 1 1    8   19   14 o  137.791   2.1814  187.342   4.7282  194.788   10.913  185.620   5.2462  139.383   3.9146  136.199   1.9259 3.184174 4.362723 
1 1 1    8   19   15 o  204.918   2.9116  422.064   11.074  418.903   19.725  423.519   13.382  204.239   4.8289  205.598   3.2543 -1.359009 5.823158 
1 1 1    8   19   16 o  157.921   2.3505  235.439   5.7023  273.047   13.922  227.857   6.2507  164.955   4.2200  150.886   2.0713 14.06860 4.700948 
1 1 1    8   19   17 o  186.467   3.4834  355.395   9.4140  340.897   23.590  358.141   10.267  183.834   6.4160  189.099   2.7147 -5.264343 6.966721 
1 1 1    8   19   18 o   92.563   2.1198   81.818   2.7512   91.659   7.4621   80.270   2.9597   95.563   3.9043   89.564   1.6523 5.998901 4.239517 
1 1 1    8   19   19 o  108.689   2.1692  121.133   3.9048  113.574   8.1890  123.357   4.4423  106.369   3.8494  111.009   2.0009 -4.640358 4.338335 
1 1 1    8   19   20 o  109.007   2.1793  121.319   3.6139  115.799   8.5212  122.529   3.9905  107.372   3.9681  110.642   1.8033 -3.269936 4.358630 
1 1 1    8   19   21 o  125.083   2.9536  158.504   5.4001  155.389   13.467  159.101   5.8948  124.130   5.4246  126.036   2.3385 -1.905624 5.907166 
1 1 1    8   19   22 o  106.250   2.3069  109.531   3.4505  118.680   9.2369  108.048   3.7198  108.610   4.2523  103.890   1.7903 4.720329 4.613787 
1 1 1    8   19   23 o  111.763   2.9243  120.596   3.8075  132.049   12.700  119.465   3.9910  114.291   5.5559  109.235   1.8268 5.055305 5.848506 
1 1 1    8   19   24 o   60.359   4.0355   37.489   2.4466   36.277   9.2786   37.579   2.5364   59.471   7.8009   61.247   2.0706 -1.775295 8.071012 
1 1 1    8   19   25 o  112.152   2.2723  123.934   3.7809  130.095   9.4163  122.749   4.1284  113.602   4.1444  110.702   1.8646 2.899986 4.544564 
1 1 1    8   19   26 o   59.904   3.7856   32.140   2.4199   41.955   9.2338   31.416   2.5075   63.838   7.2323   55.971   2.2400 7.866798 7.571223 
1 1 1    8   19   27 o  100.573   2.3046   98.871   3.3006  106.376   8.6891   97.606   3.5680  102.469   4.2399   98.678   1.8079 3.790726 4.609246 
1 1 1    8   19   28 o   65.440   3.5668   40.355   2.8906   48.388   9.1507   39.465   3.0466   68.223   6.7065   62.658   2.4311 5.564560 7.133540 
1 1 1    8   19   29 o   74.519   2.3761   57.137   2.5541   54.900   6.4259   57.557   2.7834   73.315   4.3824   75.724   1.8379 -2.409042 4.752192 
1 1 1    8   19   30 o   42.719   2.6028   0.0000   0.0000  ?   ?    18.438   2.2238  ?   ?    42.719   2.6028      ?      ? 
1 1 1    8   19   31 o   46.778   3.3120   21.323   2.3270   25.087   5.8145   20.605   2.5392   48.494   5.9950   45.062   2.8174 3.432304 6.624066 
1 1 1    8   19   32 o   31.267   4.6131   14.186   2.2215   5.5076   5.4653   15.904   2.4314   23.075   8.6966   39.460   3.0809 -16.38511 9.226231 
1 1 1    8   19   33 o   23.907   5.2429   7.4339   2.5900  -0.8160   8.0061   8.3982   2.7372   20.126   9.1421   27.687   5.1356 -7.561325 10.48579 
1 1 1    8   19   34 o   23.481   5.9784   5.9513   2.8043   6.9765   7.9613   5.8061   2.9963   24.659   10.107   22.304   6.3881 2.354496 11.95690 
1 1 1    8   19   35 o   31.251   6.0975   9.1940   2.9989   20.782   8.0380   7.3201   3.2323   37.776   10.341   24.726   6.4641 13.04991 12.19502 
1 1 1    8   19   36 o   21.926   5.7281   6.4716   3.4924   0.8690   7.6608   7.9415   3.9239   19.102   8.7641   24.750   7.3780 -5.647387 11.45613 
1 1 1    8   20    0 o  160.120   3.1037   0.0000   0.0000  ?   ?   256.775   9.9311  ?   ?   160.120   3.1037 0.000000 0.000000 
1 1 1    8   20    1 o  275.863   4.3005  762.227   23.702  740.379   32.620  786.662   34.497  271.692   6.0032  280.034   6.1594 -8.341431 8.600974 
1 1 1    8   20    2 o  207.803   3.1193  429.710   12.446  442.538   20.886  422.645   15.499  210.146   4.9694  205.459   3.7718 4.686371 6.238698 
1 1 1    8   20    3 o  198.225   2.8953  388.926   10.471  404.699   19.458  382.496   12.423  200.963   4.8411  195.488   3.1774 5.475494 5.790685 
1 1 1    8   20    4 o   62.016   3.1504   38.737   2.7955   38.239   7.1751   38.826   3.0353   61.739   5.8108   62.293   2.4363 -0.5542526 6.300860 
1 1 1    8   20    5 f  188.077   2.9415  347.163   10.496  376.813   18.291  332.607   12.816  193.895   4.7168  182.259   3.5159 11.63573 5.883012 
1 1 1    8   20    6 o  179.558   2.7024  318.223   8.7796  333.963   16.579  312.088   10.350  182.539   4.5411  176.576   2.9308 5.962372 5.404733 
1 1 1    8   20    7 o  142.374   2.4938  205.259   6.7815  195.167   11.282  210.969   8.4858  139.571   4.0415  145.176   2.9226 -5.605209 4.987512 
1 1 1    8   20    8 f  204.453   3.3609  419.018   13.730  422.158   19.889  416.160   18.977  205.173   4.8468  203.732   4.6573 1.440613 6.721714 
1 1 1    8   20    9 o   99.290   2.4888  102.677   4.7119   83.383   7.4740  115.404   6.0702   91.212   4.0971  107.369   2.8268 -16.15665 4.977626 
1 1 1    8   20   10 o  118.868   2.3484  140.028   5.2431  145.837   9.2403  137.270   6.3675  120.636   3.8298  117.100   2.7188 3.535988 4.696749 
1 1 1    8   20   11 o  166.738   2.5310  275.358   7.6473  286.085   14.369  271.119   9.0329  168.912   4.2534  164.564   2.7445 4.347626 5.061991 
1 1 1    8   20   12 o   98.449   2.1726  107.952   3.2509   80.630   7.1716  115.018   3.6472   89.677   3.9986  107.221   1.7008 -17.54433 4.345257 
1 1 1    8   20   13 o  141.882   2.2339  207.970   5.6056  187.997   10.568  215.791   6.6126  136.931   3.8588  146.832   2.2517 -9.901138 4.467778 
1 1 1    8   20   14 o   58.959   2.8015   37.818   2.0846   31.160   5.9124   38.763   2.2276   55.677   5.3096   62.242   1.7895 -6.564476 5.603013 
1 1 1    8   20   15 o  204.911   2.8429  414.926   10.076  433.906   20.404  408.805   11.587  207.800   4.9095  202.022   2.8679 5.778091 5.685730 
1 1 1    8   20   16 o  174.649   2.5522  293.014   7.3938  329.176   16.174  283.460   8.3133  181.046   4.4668  168.253   2.4705 12.79271 5.104441 
1 1 1    8   20   17 o   57.580   4.0283   34.129   2.3580   32.593   8.8182   34.247   2.4471   56.670   7.7802   58.489   2.0919 -1.819126 8.056566 
1 1 1    8   20   18 o  160.200   2.6622   0.0000   0.0000  ?   ?   257.111   8.5298  ?   ?   160.200   2.6622      ?      ? 
1 1 1    8   20   19 o  113.656   2.2145  131.070   4.1298  126.842   8.8454  132.249   4.6701  112.379   3.9355  114.933   2.0316 -2.553291 4.428972 
1 1 1    8   20   20 o   46.402   4.1493   24.981   2.1392   18.605   6.4842   25.760   2.2661   42.087   7.9923   50.718   2.2340 -8.630428 8.298621 
1 1 1    8   20   21 f   42.748   4.1611   19.601   2.1720   17.683   6.2472   19.865   2.3165   40.976   7.9051   44.520   2.6017 -3.544289 8.322193 
1 1 1    8   20   22 o  124.276   2.3027  149.982   4.4946  163.275   10.505  147.003   4.9728  127.397   4.1229  121.155   2.0522 6.242210 4.605457 
1 1 1    8   20   23 o   52.119   3.5715   28.312   2.2064   26.370   6.9209   28.531   2.3279   50.876   6.8018   53.363   2.1812 -2.487591 7.142966 
1 1 1    8   20   24 o   97.982   3.1261   95.488   3.3799   98.541   11.785   95.214   3.5281   98.460   5.9848   97.504   1.8092 0.9557266 6.252275 
1 1 1    8   20   25 o   33.901   4.8826   11.290   2.2528   13.026   6.3560   11.040   2.4092   34.692   9.0620   33.109   3.6384 1.583336 9.765125 
1 1 1    8   20   26 o  126.802   2.1507   0.0000   0.0000  ?   ?   161.330   5.4544  ?   ?   126.802   2.1507      ?      ? 
1 1 1    8   20   27 o   55.246   3.1995   33.942   2.4593   26.979   6.1305   35.278   2.6848   51.217   5.9848   59.274   2.2647 -8.057571 6.399005 
1 1 1    8   20   28 o   38.250   5.5735   17.153   2.3482   13.959   8.2427   17.435   2.4497   34.934   10.751   41.566   2.9467 -6.632343 11.14704 
1 1 1    8   20   29 o   41.178   4.7944   14.525   2.2498   23.692   7.9485   13.727   2.3457   45.566   9.0434   36.790   3.1880 8.775913 9.588849 
1 1 1    8   20   30 o   43.429   4.0918   22.693   2.3050   16.563   5.7346   23.874   2.5173   38.270   7.7629   48.588   2.5904 -10.31816 8.183670 
1 1 1    8   20   31 o   24.202   4.9195   7.2678   2.3945   3.0600   5.5848   8.2156   2.6505   20.794   8.4846   27.611   4.9817 -6.817804 9.839046 
1 1 1    8   20   32 o   55.771   3.1899   31.125   3.0398   35.746   6.3578   29.755   3.4610   57.672   5.5120   53.869   3.2124 3.802586 6.379807 
1 1 1    8   20   33 o   34.736   5.5009   18.164   2.7071   8.3578   8.3322   19.321   2.8624   26.210   10.493   43.261   3.3082 -17.05147 11.00180 
1 1 1    8   20   34 o   29.656   6.0320   10.325   3.0020   12.636   8.0764   9.9551   3.2337   29.639   10.658   29.674   5.6521 -0.3480339E-01 12.06403 
1 1 1    8   20   35 o   14.580   4.8936  -1.6406   2.9483  -6.5865   7.7503  -0.8037   3.1880   16.304   7.8745   12.857   5.8121 3.447252 9.787118 
1 1 1    8   21    0 o  148.699   3.4728  223.295   9.3710  219.335   17.233  224.958   11.166  147.611   5.8575  149.788   3.7324 0.000000 0.000000 
1 1 1    8   21    1 o  175.202   3.0393  306.994   10.598  313.521   15.863  301.732   14.243  176.864   4.4844  173.539   4.1037 3.325241 6.078666 
1 1 1    8   21    2 o  141.100   2.4845  199.599   6.6120  198.693   11.432  200.055   8.1054  140.827   4.0587  141.374   2.8667 -0.5479736 4.969000 
1 1 1    8   21    3 o   97.691   2.3580   89.987   3.7889  105.515   8.4690   86.101   4.2365  102.620   4.1264   92.763   2.2835 9.857170 4.716082 
1 1 1    8   21    4 o  112.706   2.4218  126.188   4.8837  129.474   9.3430  124.952   5.7287  113.674   4.1096  111.739   2.5634 1.934952 4.843506 
1 1 1    8   21    5 o  205.788   3.0964  427.712   12.474  407.943   19.526  441.342   16.213  201.686   4.8407  209.889   3.8624 -8.203247 6.192758 
1 1 1    8   21    6 o  194.752   3.1906  375.905   12.245  405.155   19.310  356.228   15.837  200.981   4.8038  188.522   4.2004 12.45876 6.381244 
1 1 1    8   21    7 o   88.040   2.4556   75.950   3.5869   80.688   7.7442   74.656   4.0472   89.710   4.3163   86.370   2.3429 3.339302 4.911158 
1 1 1    8   21    8 o  190.890   4.6353  365.523   17.697  365.523   17.697  ?   ?   190.890   4.6353  ?   ?       ?      ? 
1 1 1    8   21    9 o  176.401   2.6319  315.588   8.7035  300.838   15.055  322.992   10.667  173.201   4.3461  179.601   2.9696 -6.399933 5.263759 
1 1 1    8   21   10 o  177.336   2.7903  309.115   9.3741  334.267   16.372  296.849   11.434  182.532   4.4848  172.139   3.3211 10.39322 5.580594 
1 1 1    8   21   11 o  126.486   2.3013  162.858   5.2171  154.441   9.7544  166.231   6.1745  124.107   3.9299  128.866   2.3957 -4.759193 4.602510 
1 1 1    8   21   12 o  183.550   3.5393  329.878   9.7192  351.512   24.044  325.653   10.626  186.785   6.4362  180.316   2.9465 6.468262 7.078630 
1 1 1    8   21   13 o  163.545   2.4167  276.633   7.1380  247.726   12.972  289.188   8.5487  157.138   4.1275  169.953   2.5150 -12.81480 4.833356 
1 1 1    8   21   14 o  164.265   2.3728  273.776   6.5066  264.436   13.601  276.548   7.4095  162.319   4.1895  166.212   2.2289 -3.892929 4.745529 
1 1 1    8   21   15 o  102.243   2.1321  105.848   3.2457  103.101   7.9054  106.404   3.5595  101.368   3.8994  103.118   1.7259 -1.750397 4.264265 
1 1 1    8   21   16 o  141.987   2.3616  207.555   6.1894  187.777   10.859  217.071   7.5327  136.762   3.9702  147.213   2.5585 -10.45065 4.723119 
1 1 1    8   21   17 o  227.114   4.1728  522.381   14.755  517.580   34.039  523.492   16.373  225.815   7.5368  228.412   3.5842 -2.597061 8.345656 
1 1 1    8   21   18 o  172.476   2.5617   0.0000   0.0000  ?   ?   298.027   8.8367  ?   ?   172.476   2.5617      ?      ? 
1 1 1    8   21   19 o  177.227   2.6398  304.613   7.8260  335.166   16.834  296.189   8.8392  182.516   4.6117  171.938   2.5705 10.57841 5.279650 
1 1 1    8   21   20 f   90.276   3.3200   84.403   3.5722   79.229   11.171   84.992   3.7702   88.426   6.3168   92.127   2.0462 -3.701401 6.639960 
1 1 1    8   21   21 o  177.765   3.5962  321.856   9.7000  314.295   23.040  323.485   10.694  175.955   6.5471  179.576   2.9776 -3.620865 7.192375 
1 1 1    8   21   22 o   44.738   3.8840   19.662   2.3170   21.070   6.5799   19.463   2.4755   45.429   7.2420   44.047   2.8101 1.381481 7.768084 
1 1 1    8   21   23 o   64.909   2.7723   39.689   2.5595   46.451   6.8844   38.604   2.7571   67.756   5.0802   62.062   2.2212 5.694050 5.544604 
1 1 1    8   21   24 o   43.551   3.7795   15.942   2.1614   24.067   6.7426   15.011   2.2818   48.445   6.9589   38.656   2.9514 9.789429 7.558940 
1 1 1    8   21   25 o   21.540   5.4107   3.9244   2.0581   3.7610   6.5803   3.9421   2.1668   23.712   9.3802   19.368   5.3959 4.343319 10.82150 
1 1 1    8   21   26 o   86.704   2.3117   79.187   3.1503   70.264   6.9748   81.473   3.5310   83.275   4.1879   90.132   1.9588 -6.857552 4.623312 
1 1 1    8   21   27 o   51.604   4.3057   24.093   2.6962   32.478   8.9333   23.252   2.8280   55.197   8.0922   48.011   2.9452 7.186024 8.611466 
1 1 1    8   21   28 o   22.490   4.9561   5.6559   2.1491   2.3867   5.7277   6.1916   2.3186   20.889   8.5695   24.090   4.9813 -3.200792 9.912130 
1 1 1    8   21   29 o   46.502   3.4249   23.549   2.2531   20.802   5.6298   24.073   2.4585   44.189   6.3702   48.816   2.5182 -4.627056 6.849889 
1 1 1    8   21   30 o   19.103   4.9362   3.6534   2.2059   0.2784   5.5825   4.2779   2.4013   18.407   8.0362   19.799   5.7345 -1.391958 9.872435 
1 1 1    8   21   31 o   25.857   5.2264   6.0735   2.2413   11.261   5.6564   5.1074   2.4411   30.302   8.8092   21.411   5.6267 8.891205 10.45287 
1 1 1    8   21   32 o   32.760   4.9034   12.267   2.4184   12.317   5.9425   12.257   2.6475   31.194   9.0167   34.326   3.8565 -3.132196 9.806746 
1 1 1    8   21   33 o   43.697   5.6893   25.396   2.8601   20.066   8.7031   26.042   3.0283   37.095   10.973   50.299   3.0104 -13.20312 11.37861 
1 1 1    8   21   34 o   27.193   5.6435   9.9932   2.9601   7.4561   7.5201   10.458   3.2201   24.113   9.8434   30.273   5.5232 -6.160360 11.28707 
1 1 1    8   22    0 o  130.637   3.1543  174.695   6.5464  166.196   14.503  176.870   7.3362  128.403   5.6712  132.872   2.7633 0.000000 0.000000 
1 1 1    8   22    1 o  126.311   2.4579  160.036   5.9210  159.046   9.9988  160.572   7.3479  125.977   3.9685  126.644   2.9010 -0.6663208 4.915763 
1 1 1    8   22    2 o  172.175   2.6171  298.292   8.3690  293.523   14.858  300.508   10.129  171.101   4.3419  173.249   2.9231 -2.147446 5.234190 
1 1 1    8   22    3 o  188.344   4.6205  355.803   17.405  355.803   17.405  ?   ?   188.344   4.6205  ?   ?       ?      ? 
1 1 1    8   22    4 o  225.339   3.3287  506.420   14.452  520.395   24.044  498.516   18.083  227.667   5.2805  223.012   4.0542 4.654785 6.657341 
1 1 1    8   22    5 o  220.439   4.0769   0.0000   0.0000  ?   ?   487.111   17.974  ?   ?   220.439   4.0769      ?      ? 
1 1 1    8   22    6 o  165.159   2.8362  265.649   9.0422  302.610   15.284  245.748   11.215  173.705   4.3995  156.613   3.5806 17.09203 5.672416 
1 1 1    8   22    7 f   90.248   2.3182   76.083   3.2976   90.735   7.8361   72.930   3.6352   95.128   4.1187   85.369   2.1291 9.759384 4.636466 
1 1 1    8   22    8 o  144.716   2.4661  209.995   6.7499  209.413   11.609  210.292   8.2963  144.516   4.0166  144.915   2.8625 -0.3989868 4.932262 
1 1 1    8   22    9 o  100.751   2.2863  100.817   3.8441  103.290   8.1602  100.111   4.3580  101.487   4.0203  100.014   2.1787 1.473526 4.572671 
1 1 1    8   22   10 o  141.062   2.4791  194.574   6.5248  212.810   11.774  186.491   7.8384  145.664   4.0415  136.460   2.8721 9.204590 4.958104 
1 1 1    8   22   11 o   29.421   5.6506   9.7881   2.4671   4.2364   8.3194   10.323   2.5833   26.761   10.560   32.081   4.0262 -5.319746 11.30119 
1 1 1    8   22   12 f  119.663   2.2759  148.637   4.8916  131.565   8.9411  155.930   5.8437  114.524   3.9036  124.802   2.3412 -10.27859 4.551839 
1 1 1    8   22   13 o  215.681   2.9388  474.860   11.519  447.573   21.006  486.593   13.775  211.002   4.9776  220.359   3.1255 -9.356781 5.877525 
1 1 1    8   22   14 o  137.241   2.3548  191.068   5.8439  183.614   10.805  194.150   6.9477  135.248   3.9945  139.234   2.4950 -3.986862 4.709656 
1 1 1    8   22   15 o  234.007   3.2489  562.447   14.699  498.457   23.246  605.083   18.975  222.493   5.2239  245.520   3.8642 -23.02692 6.497793 
1 1 1    8   22   16 o   97.820   2.4577  103.660   4.0550   81.532   7.8815  111.626   4.7289   90.060   4.3757  105.581   2.2395 -15.52115 4.915486 
1 1 1    8   22   17 o  126.473   3.1361  156.240   5.4019  167.219   14.989  154.601   5.7910  128.703   5.8231  124.244   2.3305 4.458611 6.272142 
1 1 1    8   22   18 o  137.253   3.2178  187.771   5.6721  191.839   16.658  187.237   6.0326  137.769   6.0456  136.737   2.2059 1.031464 6.435506 
1 1 1    8   22   19 o  105.179   2.3426  105.344   3.4346  119.165   9.3990  103.215   3.6897  108.820   4.3186  101.538   1.8169 7.281662 4.685276 
1 1 1    8   22   20 o   82.081   2.7546   72.386   3.6049   60.044   7.6924   75.859   4.0808   77.150   4.9853   87.013   2.3450 -9.862885 5.509298 
1 1 1    8   22   21 o   65.189   3.0337   43.248   2.5231   42.237   7.3792   43.382   2.6849   64.569   5.7142   65.810   2.0399 -1.241333 6.067403 
1 1 1    8   22   22 o   76.913   2.5887   57.844   2.7187   61.846   7.5176   57.242   2.9160   78.231   4.8047   75.594   1.9287 2.637268 5.177387 
1 1 1    8   22   23 o   55.324   3.2651   29.006   2.4390   33.673   6.9594   28.353   2.6042   57.483   6.0535   53.165   2.4492 4.318020 6.530155 
1 1 1    8   22   24 o   65.312   3.0179   46.194   2.7623   38.992   6.9516   47.545   3.0102   61.782   5.6259   68.841   2.1864 -7.058697 6.035778 
1 1 1    8   22   25 o   59.424   3.1648   36.931   2.3859   34.402   6.9199   37.272   2.5418   57.894   5.9763   60.953   2.0851 -3.058735 6.329606 
1 1 1    8   22   26 o   71.488   2.5986   50.924   2.5052   52.948   6.9667   50.623   2.6848   71.950   4.8413   71.027   1.8900 0.9236984 5.197178 
1 1 1    8   22   27 o   73.398   2.6293   53.197   2.7973   57.059   7.1848   52.507   3.0370   74.522   4.8206   72.274   2.1010 2.248482 5.258552 
1 1 1    8   22   28 o   31.405   4.6857   10.381   2.1416   11.193   5.5523   10.239   2.3213   31.141   8.6251   31.668   3.6650 -0.5268593 9.371450 
1 1 1    8   22   29 o   31.656   4.8104   11.758   2.1839   9.8832   5.7425   12.075   2.3613   28.945   8.9866   34.367   3.4354 -5.422750 9.620829 
1 1 1    8   22   30 o   26.594   5.1186   6.1079   2.2276   12.473   5.5819   4.9021   2.4294   32.167   8.5341   21.021   5.6543 11.14583 10.23729 
1 1 1    8   22   31 o   59.106   2.8693   33.345   2.5570   41.368   6.4355   31.841   2.7864   62.226   5.1711   55.986   2.4884 6.239494 5.738693 
1 1 1    8   22   32 o   20.323   5.6859   3.7704   2.5056   3.6910   7.7695   3.7797   2.6470   22.162   9.5758   18.483   6.1336 3.678522 11.37183 
1 1 1    8   22   33 o   28.163   6.1914   6.1884   2.5697   19.165   8.3322   4.8245   2.7014   35.951   10.758   20.376   6.1313 15.57501 12.38272 
1 1 1    8   22   34 o   18.312   5.5135   2.8227   2.9651  -1.5884   8.3833   3.4534   3.1700   18.763   8.8003   17.860   6.6446 0.9030285 11.02706 
1 1 1    8   23    0 o   45.940   5.0109   16.131   2.6625   31.564   9.2402   14.734   2.7804   54.061   9.2966   37.818   3.7429 0.000000 0.000000 
1 1 1    8   23    1 f  197.115   3.0154  388.235   11.519  395.302   18.853  384.025   14.552  198.474   4.7494  195.755   3.7168 2.718719 6.030897 
1 1 1    8   23    2 o  195.909   2.8510  389.175   10.537  371.339   18.005  398.465   12.995  192.370   4.6799  199.449   3.2576 -7.079163 5.702044 
1 1 1    8   23    3 f  216.410   3.2442  469.767   13.675  470.586   22.000  469.251   17.457  216.480   5.0814  216.339   4.0347 0.1415710 6.488376 
1 1 1    8   23    4 o  182.583   2.7210  336.144   9.2250  328.870   16.359  339.535   11.170  181.042   4.5181  184.125   3.0333 -3.082733 5.441946 
1 1 1    8   23    5 o  147.333   2.4518  218.482   6.5463  215.227   12.138  219.818   7.7738  146.491   4.1430  148.175   2.6232 -1.684082 4.903592 
1 1 1    8   23    6 o   83.924   2.6052   75.222   3.7453   61.507   7.2011   80.308   4.3851   78.280   4.5996   89.568   2.4479 -11.28757 5.210409 
1 1 1    8   23    7 o  179.255   3.0741  322.157   11.012  304.594   15.355  340.757   15.802  174.221   4.4068  184.290   4.2872 -10.06966 6.148145 
1 1 1    8   23    8 o  129.715   2.3205  161.872   5.1292  181.544   10.794  156.134   5.8293  134.540   4.0115  124.891   2.3338 9.648430 4.640996 
1 1 1    8   23    9 o   72.418   2.6272   52.693   2.9339   52.410   6.8706   52.756   3.2446   72.238   4.7555   72.599   2.2346 -0.3603821 5.254360 
1 1 1    8   23   10 o   74.554   2.7312   55.042   3.4849   57.132   7.1557   54.392   3.9900   75.412   4.7444   73.695   2.7071 1.716293 5.462435 
1 1 1    8   23   11 o  123.394   3.1769  162.164   6.5324  136.077   13.167  170.682   7.5237  116.257   5.6627  130.530   2.8820 -14.27326 6.353881 
1 1 1    8   23   12 o  136.015   2.3619  183.747   5.6690  189.156   11.094  181.835   6.5951  137.276   4.0406  134.753   2.4471 2.522552 4.723853 
1 1 1    8   23   13 o  164.010   2.5632  267.241   7.5554  275.905   14.367  263.929   8.8829  165.713   4.3350  162.306   2.7365 3.406754 5.126453 
1 1 1    8   23   14 f  177.016   3.4728  322.369   9.6327  303.936   21.774  326.855   10.741  173.448   6.2767  180.583   2.9740 -7.134766 6.945612 
1 1 1    8   23   15 o   88.763   3.3752   83.518   3.4815   74.178   11.043   84.548   3.6686   85.627   6.4486   91.899   1.9960 -6.271393 6.750432 
1 1 1    8   23   16 o   32.182   5.0146   10.800   2.0787   10.258   6.4292   10.863   2.1967   31.457   9.4576   32.907   3.3378 -1.450363 10.02927 
1 1 1    8   23   17 o  126.046   3.1831  154.636   5.4410  167.091   15.206  152.807   5.8267  128.582   5.9131  123.511   2.3588 5.071083 6.366240 
1 1 1    8   23   18 o   35.662   5.1728   13.793   2.2081   12.241   7.1036   13.959   2.3231   34.025   9.8658   37.298   3.1143 -3.273087 10.34565 
1 1 1    8   23   19 o  135.954   3.1747  180.017   5.5525  194.332   16.492  178.187   5.8968  138.538   5.9521  133.372   2.2107 5.166000 6.349355 
1 1 1    8   23   20 o   70.168   2.9787   51.004   2.8184   47.686   7.6438   51.526   3.0321   68.620   5.5696   71.716   2.1139 -3.096130 5.957314 
1 1 1    8   23   21 o  108.838   2.3748  119.431   4.1029  118.466   9.2407  119.668   4.5790  108.393   4.2626  109.283   2.0950 -0.8904953 4.749611 
1 1 1    8   23   22 o   93.531   2.4546   84.812   3.4592   93.016   8.5368   83.201   3.7838   95.951   4.4485   91.112   2.0765 4.838921 4.909280 
1 1 1    8   23   23 o   73.610   2.6542   50.871   2.7845   60.353   7.4901   49.350   2.9995   77.078   4.8588   70.142   2.1382 6.936050 5.308444 
1 1 1    8   23   24 o   60.380   2.9810   31.711   2.3313   44.326   7.2756   30.268   2.4611   65.844   5.5249   54.915   2.2408 10.92899 5.961991 
1 1 1    8   23   25 o   26.889   5.0763   8.3288   2.0461   4.7753   6.6047   8.7060   2.1520   24.458   9.4661   29.320   3.6698 -4.861515 10.15254 
1 1 1    8   23   26 o   35.504   5.5932   15.733   2.0292   10.494   8.3578   16.062   2.0918   31.087   10.875   39.921   2.6199 -8.833977 11.18634 
1 1 1    8   23   27 o   28.472   4.9181   10.430   2.1502   5.0956   6.2398   11.149   2.2905   23.853   9.2072   33.091   3.4609 -9.237787 9.836226 
1 1 1    8   23   28 o   49.533   3.4287   27.950   2.3413   22.180   5.8436   29.053   2.5554   45.438   6.4303   53.628   2.3825 -8.190151 6.857433 
1 1 1    8   23   29 o   38.728   4.2818   17.256   2.0896   15.053   5.6905   17.599   2.2466   35.823   8.1274   41.633   2.6981 -5.810543 8.563560 
1 1 1    8   23   30 o   33.625   4.6459   11.647   2.2536   14.424   5.8348   11.160   2.4432   34.403   8.5150   32.847   3.7191 1.556305 9.291719 
1 1 1    8   23   31 f   21.087   5.3881   3.4745   2.2506   8.5004   5.7743   2.5743   2.4438   26.010   9.0451   16.163   5.8578 9.847385 10.77627 
1 1 1    8   23   32 o   20.398   4.8704   5.2582   2.6017  -8.8310   8.1020   6.8781   2.7472   16.263   7.8974   24.533   5.7023 -8.270506 9.740865 
1 1 1    8   23   33 o   19.760   5.9768   3.1316   3.6785   2.8948   8.0508   3.1941   4.1354   21.120   9.4025   18.400   7.3812 2.720232 11.95362 
1 1 1    8   24    0 o  137.748   3.9715  191.125   10.899  185.891   15.219  196.635   15.616  135.802   5.6243  139.693   5.6089 0.000000 0.000000 
1 1 1    8   24    1 o   92.768   2.5680   86.868   4.4788   84.473   7.7454   88.072   5.4896   91.762   4.2204   93.774   2.9271 -2.012276 5.136073 
1 1 1    8   24    2 o  131.206   2.7912  172.386   7.3192  165.245   10.129  180.191   10.589  128.367   3.9451  134.046   3.9496 -5.679062 5.582438 
1 1 1    8   24    3 o  138.060   2.4919  188.282   6.5303  199.693   11.312  182.579   7.9975  141.106   4.0083  135.014   2.9617 6.092484 4.983778 
1 1 1    8   24    4 o  203.751   2.9321  421.022   11.273  402.431   19.263  430.704   13.902  200.182   4.8114  207.320   3.3527 -7.138382 5.864290 
1 1 1    8   24    5 o  255.660   3.5263  662.847   17.102  636.703   28.940  676.878   21.200  251.554   5.7522  259.765   4.0807 -8.211258 7.052607 
1 1 1    8   24    6 o  125.232   2.4012  153.228   5.4408  166.451   10.355  148.184   6.3948  128.815   4.0192  121.650   2.6284 7.164902 4.802315 
1 1 1    8   24    7 o  174.213   2.8064  303.373   9.4133  308.516   15.647  300.456   11.784  175.292   4.4632  173.133   3.4033 2.158997 5.612707 
1 1 1    8   24    8 o  249.777   3.4616  633.510   16.409  605.977   27.708  648.382   20.364  245.347   5.6468  254.206   4.0055 -8.858948 6.923122 
1 1 1    8   24    9 o  150.897   2.4860  227.303   6.7110  230.559   12.804  226.069   7.8802  151.550   4.2242  150.245   2.6224 1.305389 4.972057 
1 1 1    8   24   10 o  182.934   3.5347  353.344   10.520  307.773   22.145  366.625   11.955  174.613   6.3410  191.255   3.1254 -16.64259 7.069419 
1 1 1    8   24   11 o  195.725   3.8313  370.889   10.899  408.232   28.143  364.301   11.821  200.813   7.0072  190.637   3.1005 10.17615 7.662509 
1 1 1    8   24   12 f  164.845   2.6297  276.713   7.9167  262.756   14.345  282.826   9.4933  161.688   4.4361  168.001   2.8254 -6.313522 5.259442 
1 1 1    8   24   13 o  127.348   2.3623  161.070   5.1821  165.857   10.519  159.536   5.9547  128.486   4.0936  126.210   2.3591 2.276459 4.724660 
1 1 1    8   24   14 o   75.179   2.9303   57.280   3.7827   55.831   7.6066   57.756   4.3601   74.448   5.1087   75.909   2.8719 -1.461273 5.860577 
1 1 1    8   24   15 o  101.525   2.3762   96.895   3.5868  113.408   9.1446   93.893   3.8993  106.209   4.3050   96.842   2.0132 9.367569 4.752491 
1 1 1    8   24   16 o   53.132   3.2032   30.519   2.7121   24.938   5.7641   32.106   3.0736   49.669   5.8025   56.595   2.7154 -6.925377 6.406488 
1 1 1    8   24   17 o  106.984   2.0598   0.0000   0.0000  ?   ?   114.629   4.4074  ?   ?   106.984   2.0598      ?      ? 
1 1 1    8   24   18 o  113.807   2.4839  136.882   4.4946  118.944   9.7552  141.715   5.0641  108.667   4.4886  118.947   2.1287 -10.28008 4.967791 
1 1 1    8   24   19 o   65.619   3.1795   44.797   2.8503   41.560   7.5939   45.327   3.0751   63.988   5.9339   67.251   2.2863 -3.262566 6.359086 
1 1 1    8   24   20 o   72.460   2.9774   52.764   3.2970   53.198   7.8259   52.671   3.6354   72.451   5.4008   72.469   2.5082 -0.1823425E-01 5.954803 
1 1 1    8   24   21 o   21.573   5.4061   4.4265   2.4275   0.4042   6.8502   5.0041   2.5960   21.349   9.1013   21.796   5.8369 -0.4473343 10.81222 
1 1 1    8   24   22 o  115.030   2.3256  125.927   4.1006  145.077   10.013  122.068   4.4948  119.732   4.1815  110.328   2.0370 9.404793 4.651294 
1 1 1    8   24   23 o   24.461   5.6143   5.5017   2.3357   6.1719   6.8368   5.4131   2.4853   26.352   9.7672   22.570   5.5394 3.781893 11.22864 
1 1 1    8   24   24 f   92.770   2.4112   87.771   3.1814   85.889   8.1848   88.106   3.4530   91.825   4.4567   93.716   1.8423 -1.890984 4.822488 
1 1 1    8   24   25 o   72.445   2.8383   57.562   2.6284   48.087   7.3317   58.959   2.8155   68.250   5.3712   76.640   1.8369 -8.390266 5.676606 
1 1 1    8   24   26 o   22.743   4.5950   6.4690   2.1206  -1.0023   6.0577   7.5124   2.2638   18.426   8.1827   27.059   4.1832 -8.632486 9.189927 
1 1 1    8   24   27 o   41.561   3.5094   14.577   1.9537   23.242   5.9838   13.543   2.0670   46.574   6.4240   36.549   2.8276 10.02470 7.018786 
1 1 1    8   24   28 o   29.478   4.9949   10.271   2.3619   8.3593   5.8864   10.637   2.5786   26.859   9.1467   32.097   4.0168 -5.238173 9.989873 
1 1 1    8   24   29 o   41.031   4.2339   19.360   2.3541   17.101   5.8487   19.797   2.5716   38.025   7.9485   44.037   2.9198 -6.011612 8.467786 
1 1 1    8   24   30 o   19.949   5.0681   4.0868   2.1253   3.4453   5.5666   4.1963   2.2995   20.535   8.4402   19.362   5.6129 1.173662 10.13618 
1 1 1    8   24   31 o   42.720   5.5152   23.297   2.7578   19.977   8.3002   23.709   2.9239   37.465   10.601   47.975   3.0473 -10.51065 11.03036 
1 1 1    8   24   32 o   29.666   5.2741   13.418   2.7488   4.6623   8.3194   14.491   2.9123   22.358   9.7854   36.975   3.9383 -14.61639 10.54815 
1 1 1    8   25    0 o   21.708   7.5237   5.5089   2.5851   7.8590   9.0676   5.3010   2.6971   23.564   13.131   19.852   7.3489 0.000000 0.000000 
1 1 1    8   25    1 o   84.795   2.6943   73.075   4.2656   69.390   7.4274   74.888   5.2105   83.132   4.4672   86.458   3.0133 -3.326340 5.388525 
1 1 1    8   25    2 o  135.619   2.4386  179.415   6.0908  197.045   11.268  172.137   7.2395  140.140   4.0204  131.098   2.7611 9.041718 4.877215 
1 1 1    8   25    3 o  173.511   3.0980  302.236   10.750  298.062   15.132  306.490   15.276  172.300   4.3911  174.722   4.3714 -2.422287 6.196043 
1 1 1    8   25    4 o  153.581   2.6238  240.864   7.9007  208.227   11.891  266.661   10.572  144.043   4.1275  163.118   3.2405 -19.07460 5.247602 
1 1 1    8   25    5 o   64.953   4.3511   42.072   5.5240   40.470   7.0384   44.641   8.9141   63.409   5.5500   66.497   6.7027 -3.087879 8.702237 
1 1 1    8   25    6 o  117.921   2.3842  138.109   4.8150  141.911   9.8536  136.916   5.5188  118.903   4.1436  116.940   2.3597 1.963028 4.768348 
1 1 1    8   25    7 f   56.689   4.5493   28.963   3.6770   37.683   10.091   27.627   3.9485   60.902   8.2844   52.475   3.7622 8.426594 9.098663 
1 1 1    8   25    8 f  117.504   3.1447  139.241   5.1370  138.060   13.653  139.436   5.5444  117.006   5.8341  118.002   2.3493 -0.9960709 6.289348 
1 1 1    8   25    9 o   47.610   4.9401   33.248   3.3109   9.2583   6.2928   42.431   3.8934   30.154   9.4164   65.065   2.9919 -34.91135 9.880244 
1 1 1    8   25   10 o   87.874   2.6048   78.028   3.5821   76.630   8.2021   78.357   3.9819   87.287   4.6984   88.461   2.2506 -1.174156 5.209628 
1 1 1    8   25   11 o   71.606   2.9470   49.369   3.1238   54.791   7.9066   48.366   3.4005   73.726   5.3622   69.487   2.4468 4.238136 5.894078 
1 1 1    8   25   12 o  130.639   2.4475  168.487   5.4769  176.593   11.257  165.973   6.2688  132.553   4.2463  128.723   2.4350 3.829971 4.894927 
1 1 1    8   25   13 o  100.713   2.4924   99.777   4.0339  105.204   9.0773   98.441   4.5030  102.282   4.4374   99.145   2.2709 3.137390 4.984729 
1 1 1    8   25   14 o   53.704   3.9654   30.634   2.9606   27.028   7.6207   31.275   3.2130   51.555   7.3909   55.853   2.8763 -4.298187 7.930848 
1 1 1    8   25   15 o  120.956   2.6194  149.031   5.7169  142.234   10.584  151.831   6.7929  118.854   4.4527  123.057   2.7601 -4.203445 5.238775 
1 1 1    8   25   16 o  101.829   3.4821  107.571   5.1021  100.268   12.789  108.953   5.5640   99.409   6.4326  104.249   2.6686 -4.840225 6.964206 
1 1 1    8   25   17 o   88.247   2.8391   81.587   3.4759   73.901   9.0433   82.919   3.7651   85.509   5.2879   90.986   2.0691 -5.476318 5.678291 
1 1 1    8   25   18 o   67.489   4.1560   43.949   2.8820   49.028   11.043   43.578   2.9855   69.041   7.9978   65.938   2.2639 3.102676 8.312062 
1 1 1    8   25   19 o   48.938   4.0165   23.850   2.4120   24.913   7.4790   23.727   2.5481   49.244   7.5939   48.631   2.6198 0.6125183 8.033096 
1 1 1    8   25   20 f   96.563   2.5755   95.051   4.0693   91.927   8.7388   95.916   4.5982   95.337   4.5831   97.790   2.3511 -2.453423 5.150997 
1 1 1    8   25   21 o   69.898   2.8677   51.130   2.7100   47.117   7.2888   51.774   2.9193   67.948   5.3635   71.848   2.0316 -3.899788 5.735358 
1 1 1    8   25   22 o   90.110   2.5015   84.763   3.4617   77.548   7.9603   86.446   3.8442   87.392   4.5544   92.829   2.0706 -5.436966 5.002966 
1 1 1    8   25   23 o   43.349   4.3102   18.714   2.2330   21.043   6.9044   18.442   2.3598   43.908   8.1675   42.790   2.7574 1.118618 8.620369 
1 1 1    8   25   24 o   48.590   3.7480   25.400   2.3573   22.935   6.5878   25.762   2.5244   46.600   7.0685   50.580   2.4955 -3.979694 7.496043 
1 1 1    8   25   25 o   32.834   5.7698   12.094   2.1445   10.948   8.7287   12.168   2.2123   31.046   11.088   34.622   3.1950 -3.575975 11.53954 
1 1 1    8   25   26 o   32.816   4.8456   10.689   2.2026   13.574   6.1628   10.267   2.3584   33.962   8.9473   31.670   3.7235 2.292555 9.691136 
1 1 1    8   25   27 o   32.611   4.8991   12.699   2.0594   10.449   6.1285   12.985   2.1866   29.519   9.3075   35.704   3.0621 -6.185444 9.798285 
1 1 1    8   25   28 o   31.061   4.9742   10.050   2.3800   12.564   5.9635   9.5735   2.5957   31.848   8.9774   30.275   4.2868 1.573069 9.948428 
1 1 1    8   25   29 o   60.232   2.8566   37.126   2.5626   39.063   6.2896   36.741   2.8061   60.296   5.2156   60.168   2.3319 0.1277809 5.713162 
1 1 1    8   25   30 f   16.590   5.0314   1.2682   2.4125   1.9918   5.6588   1.1075   2.6670   19.054   8.2018   14.125   5.8299 4.928710 10.06273 
1 1 1    8   25   31 o   15.629   5.2309  -0.4390   2.3308  -0.5291   8.4921  -0.4317   2.4239   19.650   9.0987   11.608   5.1636 8.042248 10.46181 
1 1 1    8   25   32 o   15.125   5.0908  -2.4155   3.6982  -9.2402   8.5304  -0.8359   4.1039   15.963   7.8327   14.288   6.5049 1.674415 10.18159 
1 1 1    8   26    0 o  114.522   4.0729  132.444   9.2570  120.603   12.834  145.286   13.365  109.119   5.9174  119.925   5.5982 0.000000 0.000000 
1 1 1    8   26    1 o   99.722   2.5641  101.716   4.8488   93.332   8.1070  106.385   6.0502   96.406   4.2046  103.038   2.9359 -6.631622 5.128156 
1 1 1    8   26    2 o   57.652   3.5449   36.719   3.0659   28.544   6.9476   38.696   3.4166   53.154   6.5353   62.150   2.7487 -8.995720 7.089781 
1 1 1    8   26    3 o  117.694   3.1750  137.096   5.9626  142.728   13.499  135.731   6.6461  119.000   5.6719  116.387   2.8552 2.612450 6.349963 
1 1 1    8   26    4 o  134.119   3.2221  168.731   6.4156  199.384   16.415  163.204   6.9700  140.606   5.8372  127.632   2.7305 12.97358 6.444279 
1 1 1    8   26    5 o  171.699   2.8282  301.061   9.5242  263.466   14.387  330.387   12.707  161.913   4.4429  181.485   3.5009 -19.57152 5.656487 
1 1 1    8   26    6 o  135.688   2.4491  185.713   5.9224  182.372   11.275  186.986   6.9599  134.745   4.1838  136.630   2.5470 -1.884567 4.898108 
1 1 1    8   26    7 o   98.454   2.7065   95.723   4.8519  101.130   9.0760   93.559   5.7411  100.294   4.5247   96.614   2.9711 3.680069 5.412996 
1 1 1    8   26    8 o  193.041   2.9121  364.677   10.019  395.868   19.537  353.549   11.670  198.302   4.9261  187.779   3.1073 10.52289 5.824262 
1 1 1    8   26    9 o   93.930   3.7014   94.577   5.0692   80.700   12.214   97.465   5.5717   89.247   6.8427   98.614   2.8250 -9.366806 7.402880 
1 1 1    8   26   10 o   71.417   3.5405   50.360   4.8227   54.660   8.3063   48.173   5.9233   73.605   5.6425   69.229   4.2780 4.375313 7.080912 
1 1 1    8   26   11 o  105.899   2.6851  114.393   5.2152  108.069   9.3663  117.235   6.2785  103.653   4.5181  108.144   2.9028 -4.491196 5.370275 
1 1 1    8   26   12 o   51.496   4.3684   28.508   3.3585   24.312   7.8461   29.449   3.7161   48.823   8.0353   54.169   3.4301 -5.345661 8.736794 
1 1 1    8   26   13 o   40.865   5.1386   16.481   2.7718   18.514   7.8203   16.189   2.9642   41.589   9.5911   40.142   3.6922 1.447338 10.27721 
1 1 1    8   26   14 o   64.550   3.7540   46.296   3.6650   35.690   8.1886   48.953   4.0985   59.240   6.9113   69.859   2.9334 -10.61901 7.508044 
1 1 1    8   26   15 o  106.796   2.3947   0.0000   0.0000  ?   ?   114.292   5.1149  ?   ?   106.796   2.3947      ?      ? 
1 1 1    8   26   16 o   99.300   3.5239   92.619   4.2585  108.836   13.736   90.894   4.4792  103.371   6.6438   95.228   2.3519 8.143646 7.047806 
1 1 1    8   26   17 o   55.799   3.8060   31.711   2.5218   31.334   8.0066   31.753   2.6570   55.320   7.2367   56.278   2.3606 -0.9580574 7.611982 
1 1 1    8   26   18 o   64.573   3.3366   42.804   2.6563   41.338   8.0439   42.984   2.8142   63.660   6.3178   65.486   2.1487 -1.825733 6.673231 
1 1 1    8   26   19 o   89.918   2.7747   85.436   3.9655   75.180   8.6299   88.181   4.4648   86.084   5.0125   93.751   2.3812 -7.667091 5.549310 
1 1 1    8   26   20 o  144.040   2.5426  213.301   6.5768  200.487   12.213  218.535   7.8052  140.627   4.3422  147.452   2.6467 -6.824844 5.085232 
1 1 1    8   26   21 o   55.453   3.6740   36.530   2.5640   24.960   6.8673   38.405   2.7639   49.052   7.0001   61.854   2.2342 -12.80230 7.347996 
1 1 1    8   26   22 o   66.168   3.0199   45.587   2.9842   42.997   7.1482   46.134   3.2841   64.608   5.5319   67.727   2.4245 -3.118408 6.039896 
1 1 1    8   26   23 o   17.668   4.8531   2.5885   2.1533  -4.2084   6.3251   3.4796   2.2901   17.037   7.8750   18.299   5.6738 -1.261179 9.706102 
1 1 1    8   26   24 o   30.396   5.1211   9.6829   2.1120   10.464   6.4725   9.5898   2.2342   30.127   9.5723   30.665   3.6430 -0.5379124 10.24212 
1 1 1    8   26   25 o   56.250   3.4955   36.511   2.4317   28.362   6.8384   37.691   2.6018   51.343   6.6595   61.157   2.1271 -9.813381 6.990921 
1 1 1    8   26   26 o   27.403   5.1314   7.2247   2.0705   10.502   6.0204   6.7851   2.2051   29.615   9.2027   25.191   4.5427 4.424030 10.26285 
1 1 1    8   26   27 o   23.086   5.2422   5.3212   2.0384   6.6966   6.0445   5.1447   2.1653   24.556   9.1674   21.617   5.0872 2.939545 10.48431 
1 1 1    8   26   28 o   33.780   5.1326   13.677   2.9720   12.207   6.0514   14.145   3.4118   31.006   9.1432   36.555   4.6667 -5.549429 10.26529 
1 1 1    8   26   29 o   47.109   3.5690   22.750   2.4195   25.887   6.2548   22.198   2.6238   47.693   6.5573   46.524   2.8198 1.168823 7.137931 
1 1 1    8   26   30 o   40.591   5.8953   24.420   3.3516   15.686   8.9205   25.856   3.6166   31.517   11.214   49.665   3.6410 -18.14817 11.79057 
1 1 1    8   26   31 o   28.508   5.5195   12.600   3.9274   0.7725   8.7350   15.597   4.3969   20.146   9.2901   36.869   5.9628 -16.72268 11.03907 
1 1 1    8   27    0 o   55.250   10.203   33.642   10.187   33.642   10.187  ?   ?    55.250   10.203  ?   ?  0.000000 0.000000 
1 1 1    8   27    1 f   47.598   4.7611   23.157   4.3062   22.177   7.2487   23.692   5.3532   46.718   7.7579   48.477   5.5214 -1.759087 9.522152 
1 1 1    8   27    2 o  124.224   2.4627  154.893   5.3957  154.666   10.487  154.975   6.2925  124.066   4.2263  124.382   2.5295 -0.3157196 4.925500 
1 1 1    8   27    3 o   90.316   2.7023   80.983   4.2895   83.818   8.4559   80.001   4.9774   91.284   4.6316   89.348   2.7854 1.935730 5.404690 
1 1 1    8   27    4 o  151.577   2.6846  232.503   7.7408  224.667   13.045  236.762   9.6172  149.492   4.3630  153.661   3.1293 -4.168869 5.369195 
1 1 1    8   27    5 o  117.322   2.4705  134.758   4.9333  144.555   10.291  131.835   5.6213  119.921   4.2907  114.723   2.4500 5.198051 4.940931 
1 1 1    8   27    6 o  131.148   2.8037  175.969   7.2141  149.438   10.746  197.740   9.7340  121.912   4.4071  140.383   3.4669 -18.47067 5.607314 
1 1 1    8   27    7 o  164.355   3.0822  271.458   10.109  273.176   14.822  269.964   13.823  164.813   4.4965  163.897   4.2169 0.9159241 6.164438 
1 1 1    8   27    8 o   67.838   4.5667   47.749   3.5288   45.120   11.606   48.017   3.7042   66.452   8.7327   69.223   2.6755 -2.770874 9.133400 
1 1 1    8   27    9 o  127.323   2.8153  161.034   6.8682  169.252   11.632  156.634   8.5102  129.709   4.4838  124.938   3.4058 4.770912 5.630644 
1 1 1    8   27   10 o  215.714   3.5324   0.0000   0.0000  ?   ?   467.190   15.240  ?   ?   215.714   3.5324      ?      ? 
1 1 1    8   27   11 o  217.764   3.1948  475.670   12.775  482.425   23.311  472.771   15.272  218.563   5.3329  216.966   3.5195 1.597122 6.389559 
1 1 1    8   27   12 o  100.839   2.6662  101.041   4.3584  104.189   9.6378  100.231   4.8866  101.668   4.7398  100.010   2.4431 1.658752 5.332416 
1 1 1    8   27   13 o   62.984   3.7123   40.215   3.8891   39.787   8.2076   40.339   4.4163   62.593   6.5563   63.374   3.4843 -0.7809067 7.424693 
1 1 1    8   27   14 o   96.344   2.7779   94.874   4.5943   90.519   9.1886   96.326   5.3050   94.689   4.8520   98.000   2.7067 -3.310707 5.555880 
1 1 1    8   27   15 o   42.612   5.2034   22.983   2.9713   13.534   7.2635   24.882   3.2562   35.463   9.8792   49.761   3.2718 -14.29853 10.40687 
1 1 1    8   27   16 o   38.403   7.0901   15.074   4.2372   15.321   11.689   15.036   4.5464   38.347   12.890   38.459   5.9106 -0.1124687 14.18012 
1 1 1    8   27   17 o   57.660   5.6344   31.429   3.6627   39.301   12.425   30.680   3.8330   60.108   10.721   55.212   3.4712 4.896152 11.26875 
1 1 1    8   27   18 o   61.609   3.4035   35.952   2.9320   42.297   8.0422   34.979   3.1487   64.212   6.2622   59.005   2.6682 5.207146 6.806920 
1 1 1    8   27   19 o   89.283   2.6524   78.421   3.6373   83.883   8.6997   77.264   4.0040   90.832   4.7889   87.734   2.2819 3.098076 5.304766 
1 1 1    8   27   20 o   74.533   2.8108   56.594   3.1037   55.765   7.6053   56.759   3.3997   73.883   5.1468   75.182   2.2609 -1.299545 5.621546 
1 1 1    8   27   21 o   89.978   2.4233   77.701   3.0844   88.097   8.2787   76.026   3.3237   92.925   4.4545   87.031   1.9095 5.894073 4.846544 
1 1 1    8   27   22 o   53.995   3.6871   33.962   2.4805   25.193   6.8507   35.285   2.6611   48.769   7.0237   59.222   2.2467 -10.45317 7.374255 
1 1 1    8   27   23 o   76.667   2.7377   64.111   2.8546   54.649   7.4373   65.746   3.0914   72.477   5.1308   80.858   1.9116 -8.380661 5.475348 
1 1 1    8   27   24 o   43.406   5.8439   24.497   2.3584   17.515   9.3106   24.975   2.4379   37.097   11.428   49.715   2.4519 -12.61785 11.68774 
1 1 1    8   27   25 o   68.317   3.0695   53.784   3.1336   40.082   6.9713   57.254   3.5080   61.372   5.6795   75.261   2.3306 -13.88874 6.139076 
1 1 1    8   27   26 o   24.505   4.6794   7.9557   2.1479   1.6754   6.0427   8.8639   2.2979   19.778   8.4935   29.233   3.9304 -9.454571 9.358774 
1 1 1    8   27   27 o   26.103   5.4282   8.1255   2.7186   7.2953   6.0546   8.3351   3.0426   24.950   9.2026   27.255   5.7597 -2.304600 10.85648 
1 1 1    8   27   28 o   27.856   5.8293   10.179   3.4492   7.7977   6.4757   11.122   4.0754   25.025   9.4562   30.687   6.8194 -5.662136 11.65865 
1 1 1    8   27   29 o   31.787   5.3026   12.788   2.9010   11.287   6.3899   13.177   3.2559   28.586   9.5299   34.988   4.6529 -6.402788 10.60512 
1 1 1    8   27   30 o   22.356   6.4276   5.3263   3.7727   7.7439   8.8182   4.7847   4.1740   24.388   10.359   20.324   7.6119 4.063723 12.85525 
1 1 1    8   28    0 o  174.950   4.6241  307.889   16.091  291.083   21.838  327.852   23.801  169.751   6.4525  180.150   6.6254 0.000000 0.000000 
1 1 1    8   28    1 o   86.357   2.9948   73.075   4.8750   80.528   8.6341   69.587   5.9066   89.444   4.8265   83.271   3.5466 6.172798 5.989505 
1 1 1    8   28    2 o  116.915   2.5342  134.562   5.1156  142.422   10.416  132.063   5.8727  119.018   4.3758  114.812   2.5575 4.205711 5.068381 
1 1 1    8   28    3 o   68.665   3.3890   46.722   4.1600   49.107   8.0098   45.841   4.8680   69.748   5.7419   67.581   3.6016 2.167320 6.778008 
1 1 1    8   28    4 o  117.158   2.5584  138.186   5.2210  136.953   10.323  138.610   6.0521  116.696   4.4229  117.620   2.5727 -0.9234543 5.116751 
1 1 1    8   28    5 o  123.079   2.7538  150.385   6.4061  157.594   11.162  146.845   7.8227  125.166   4.4589  120.992   3.2327 4.174553 5.507524 
1 1 1    8   28    6 o  152.332   2.6711  223.780   7.0686  252.010   14.462  214.919   8.1023  158.236   4.5699  146.428   2.7667 11.80891 5.342139 
1 1 1    8   28    7 o  123.113   3.7326  168.399   7.0636  128.915   15.430  178.867   7.9450  112.679   6.8470  133.548   2.9746 -20.86852 7.465205 
1 1 1    8   28    8 o  132.405   2.6089  178.956   6.0301  170.319   11.757  182.040   7.0244  130.046   4.5202  134.764   2.6062 -4.716965 5.217742 
1 1 1    8   28    9 o   70.535   3.4554   49.893   4.0008   50.670   8.6582   49.682   4.5113   70.713   6.1221   70.357   3.2060 0.3555908 6.910772 
1 1 1    8   28   10 o   72.811   3.3541   54.240   3.5882   52.241   8.8438   54.634   3.9259   71.798   6.1588   73.823   2.6590 -2.024643 6.708250 
1 1 1    8   28   11 o  100.668   2.7895  104.473   4.4982   97.659   9.8562  106.265   5.0554   98.366   5.0100  102.970   2.4548 -4.603905 5.579055 
1 1 1    8   28   12 o  127.832   2.6495  171.645   5.8779  149.467   11.280  179.913   6.8870  121.716   4.6336  133.949   2.5707 -12.23203 5.298921 
1 1 1    8   28   13 o   87.437   3.2725   78.908   5.2708   72.645   9.3179   81.855   6.3916   84.655   5.5035   90.219   3.5423 -5.563766 6.544917 
1 1 1    8   28   14 f   79.225   3.2291   68.061   3.7985   56.435   8.8710   70.671   4.2033   74.508   5.9531   83.943   2.5037 -9.435516 6.458134 
1 1 1    8   28   15 o  116.979   3.5038  134.197   5.8228  144.966   15.366  132.391   6.2921  119.120   6.4499  114.838   2.7396 4.282249 7.007619 
1 1 1    8   28   16 o   58.720   4.3954   36.497   3.1487   33.693   9.4960   36.843   3.3376   56.878   8.3477   60.562   2.7555 -3.683914 8.790705 
1 1 1    8   28   17 o   41.078   5.5861   20.790   2.9134   14.087   8.1818   21.764   3.1178   35.695   10.656   46.461   3.3553 -10.76619 11.17217 
1 1 1    8   28   18 o   73.752   3.0486   56.295   3.0860   53.541   8.2159   56.747   3.3298   72.310   5.6810   75.194   2.2141 -2.884315 6.097259 
1 1 1    8   28   19 o   67.698   3.1805   47.581   3.2132   45.285   7.7207   48.062   3.5338   66.276   5.8247   69.121   2.5563 -2.845001 6.360920 
1 1 1    8   28   20 o   21.233   5.0374   4.9531   2.3620  -2.1962   6.6829   5.9737   2.5250   18.845   8.4726   23.622   5.4514 -4.776764 10.07488 
1 1 1    8   28   21 o   51.889   3.7537   29.784   2.8754   25.026   6.7304   30.846   3.1803   48.534   6.9337   55.243   2.8784 -6.709011 7.507393 
1 1 1    8   28   22 o   37.008   4.8390   14.541   2.2110   15.461   6.6616   14.427   2.3438   36.319   9.1651   37.697   3.1088 -1.378372 9.678024 
1 1 1    8   28   23 o   56.572   3.4911   34.219   2.9200   32.145   7.0203   34.653   3.2109   54.678   6.4197   58.466   2.7460 -3.788067 6.982291 
1 1 1    8   28   24 o   37.425   4.8434   15.571   2.0932   15.487   6.6743   15.581   2.2044   35.693   9.2689   39.158   2.8148 -3.464687 9.686833 
1 1 1    8   28   25 o   49.859   3.7925   27.173   3.3900   25.091   6.2125   28.056   4.0454   47.696   6.5127   52.023   3.8881 -4.326874 7.585026 
1 1 1    8   28   26 f   35.332   5.1332   15.395   2.9668   12.624   6.2801   16.190   3.3662   31.388   9.3292   39.276   4.2853 -7.887117 10.26632 
1 1 1    8   28   27 o   44.104   4.8967   21.844   4.2419   25.739   6.8271   19.395   5.4137   46.915   7.2759   41.292   6.5554 5.623440 9.793477 
1 1 1    8   28   28 o   23.121   5.5090   6.5851   3.5894  -0.7126   6.2551   10.168   4.3828   17.626   8.0261   28.617   7.5483 -10.99119 11.01797 
1 1 1    8   28   29 o   24.647   5.8348   8.0714   3.0915   5.0997   8.2810   8.5526   3.3324   22.525   9.8112   26.769   6.3183 -4.244593 11.66963 
1 1 1    8   29    0 o   86.318   5.4376   77.493   9.1752   69.765   13.256   84.601   12.712   81.852   8.2493   90.784   7.0864 0.000000 0.000000 
1 1 1    8   29    1 o  145.442   4.4762  212.978   13.021  212.978   13.021  ?   ?   145.442   4.4762  ?   ?       ?      ? 
1 1 1    8   29    2 o  121.185   2.6756  146.353   5.9256  150.610   10.945  144.588   7.0478  122.303   4.4746  120.067   2.9350 2.235672 5.351273 
1 1 1    8   29    3 o   81.519   3.1413   66.232   4.4373   68.283   8.9248   65.558   5.1142   82.212   5.4279   80.827   3.1637 1.384911 6.282635 
1 1 1    8   29    4 o   53.108   4.2748   28.731   3.4426   28.316   8.1943   28.820   3.7936   52.651   7.7817   53.566   3.5411 -0.9150124 8.549529 
1 1 1    8   29    5 o   78.142   3.2234   62.914   3.9267   59.265   8.9305   63.789   4.3720   76.522   5.8353   79.761   2.7407 -3.239655 6.446842 
1 1 1    8   29    6 o   95.792   2.8099   87.417   4.2495  100.356   9.9831   84.553   4.6962   99.737   5.0047   91.847   2.5565 7.890350 5.619874 
1 1 1    8   29    7 o   78.133   4.5110   62.513   3.9735   61.203   13.326   62.641   4.1628   77.217   8.6292   79.049   2.6331 -1.831573 9.021973 
1 1 1    8   29    8 o  127.136   2.6545  160.146   5.6745  166.828   11.958  158.204   6.4465  128.646   4.6478  125.626   2.5658 3.020538 5.308965 
1 1 1    8   29    9 o  134.403   2.6561  175.052   5.9822  193.950   12.852  169.826   6.7590  138.667   4.6342  130.140   2.5968 8.526123 5.312202 
1 1 1    8   29   10 o  109.218   2.8537  125.499   5.4783  108.638   10.289  132.171   6.4720  103.670   4.9623  114.765   2.8197 -11.09555 5.707436 
1 1 1    8   29   11 o   62.017   3.9283   38.852   3.6701   39.227   8.8595   38.774   4.0324   61.913   7.1547   62.120   3.2457 -0.2067184 7.856506 
1 1 1    8   29   12 o   97.592   2.7957   91.135   4.2099  103.703   10.164   88.533   4.6253  101.228   5.0205   93.956   2.4614 7.271950 5.591409 
1 1 1    8   29   13 o   46.974   4.5995   19.562   3.2640   27.463   8.4473   18.175   3.5388   51.507   8.2001   42.440   4.1692 9.067802 9.199095 
1 1 1    8   29   14 o   59.866   4.2547   41.251   3.3814   30.467   8.7081   43.166   3.6693   54.182   8.0360   65.551   2.7988 -11.36851 8.509418 
1 1 1    8   29   15 f   37.178   6.8692   14.273   3.3181   14.433   11.843   14.260   3.4565   36.879   12.941   37.476   4.6116 -0.5975723 13.73845 
1 1 1    8   29   16 o   65.773   6.8240   73.241   4.0323   21.147   12.796   78.985   4.2488   42.858   13.436   88.688   2.3954 -45.82991 13.64806 
1 1 1    8   29   17 o   51.896   4.1250   28.101   2.9553   27.089   7.8060   28.271   3.1930   50.821   7.6798   52.971   3.0139 -2.150043 8.250032 
1 1 1    8   29   18 o   55.675   4.1357   36.108   3.0224   26.680   7.8471   37.750   3.2751   50.129   7.8270   61.221   2.6748 -11.09211 8.271463 
1 1 1    8   29   19 o   41.512   4.5426   15.756   2.3394   21.948   7.2904   15.045   2.4700   44.462   8.5021   38.562   3.2026 5.899803 9.085259 
1 1 1    8   29   20 o   18.078   4.6993   3.2095   2.0467  -5.0122   6.3638   4.1580   2.1615   16.496   7.7245   19.660   5.3539 -3.163521 9.398525 
1 1 1    8   29   21 o   51.003   3.5339   26.072   2.4641   28.474   6.7711   25.706   2.6454   51.586   6.5630   50.420   2.6234 1.166306 7.067866 
1 1 1    8   29   22 f   17.806   5.0456   2.4665   2.4522  -2.9977   6.4205   3.3997   2.6534   17.428   8.0075   18.183   6.1410 -0.7542133 10.09118 
1 1 1    8   29   23 o   30.187   5.6890   11.506   2.6549   6.9893   8.5880   11.983   2.7917   26.366   10.612   34.007   4.1045 -7.641899 11.37799 
1 1 1    8   29   24 o   56.713   3.3908   34.023   2.8443   33.823   6.9162   34.063   3.1204   55.577   6.2222   57.850   2.6970 -2.272369 6.781540 
1 1 1    8   29   25 o   23.989   5.4578   5.9891   2.4815   8.3780   5.8158   5.4574   2.7438   26.084   9.0770   21.895   6.0629 4.189224 10.91562 
1 1 1    8   29   26 o   17.705   5.3078   1.9932   2.5428   1.8161   6.5744   2.0243   2.7574   19.833   8.6893   15.577   6.0983 4.255891 10.61569 
1 1 1    8   29   27 o   47.635   4.5827   27.572   3.1864   23.353   7.0250   28.666   3.5753   42.802   8.5086   52.468   3.4072 -9.666248 9.165437 
1 1 1    8   29   28 o   19.243   5.6148   3.4741   3.4192   1.2054   6.4953   4.3438   4.0215   18.790   8.4030   19.697   7.4493 -0.9063129 11.22950 
1 1 1    8   30    0 o  122.477   4.5493  151.542   11.048  164.661   16.364  140.554   14.976  127.353   6.4599  117.601   6.4074 0.000000 0.000000 
1 1 1    8   30    1 o  110.959   2.6845  109.694   4.8459  149.085   11.326  100.867   5.3614  121.617   4.6564  100.301   2.6727 21.31586 5.368938 
1 1 1    8   30    2 o  198.990   3.0429  395.199   11.084  407.406   20.418  390.099   13.198  200.882   5.0821  197.099   3.3480 3.782379 6.085810 
1 1 1    8   30    3 o   83.142   4.3176   73.488   4.3291   65.865   13.167   74.412   4.5840   80.137   8.2150   86.147   2.6606 -6.010078 8.635141 
1 1 1    8   30    4 o  111.157   3.7529  130.717   5.6396  117.085   15.059  132.941   6.0821  107.172   7.0258  115.142   2.6411 -7.970360 7.505816 
1 1 1    8   30    5 o  119.538   2.7525  136.075   5.3491  157.295   12.100  130.921   5.9634  124.816   4.8472  114.261   2.6096 10.55520 5.504980 
1 1 1    8   30    6 o  125.824   3.7675  145.904   6.4295  180.776   18.519  141.124   6.8560  133.067   6.9585  118.581   2.8908 14.48531 7.535061 
1 1 1    8   30    7 o  116.571   2.8272  131.546   5.2763  145.895   12.068  128.155   5.8668  120.107   5.0237  113.035   2.5951 7.072914 5.654365 
1 1 1    8   30    8 o  144.655   2.7274  209.843   6.7987  212.319   13.724  209.038   7.8266  144.971   4.7334  144.339   2.7112 0.6319122 5.454847 
1 1 1    8   30    9 o  107.041   2.8383  112.925   4.8124  119.634   11.041  111.352   5.3471  108.718   5.0778  105.363   2.5375 3.354698 5.676553 
1 1 1    8   30   10 o  102.211   2.7940  104.452   4.5757  106.719   10.248  103.888   5.1137  102.659   4.9913  101.763   2.5126 0.8958740 5.588027 
1 1 1    8   30   11 o   77.254   3.2383   59.436   3.7144   61.756   9.2030   58.984   4.0598   77.852   5.9106   76.656   2.6481 1.195961 6.476698 
1 1 1    8   30   12 o   53.984   4.4479   30.011   3.5318   29.616   8.7061   30.089   3.8641   53.327   8.1630   54.641   3.5358 -1.314140 8.895846 
1 1 1    8   30   13 o   83.563   3.2985   78.498   4.1325   59.507   9.2714   83.206   4.6164   76.121   6.0899   91.005   2.5364 -14.88377 6.596965 
1 1 1    8   30   14 o   91.052   2.4180   0.0000   0.0000  ?   ?    83.259   4.4032  ?   ?    91.052   2.4180      ?      ? 
1 1 1    8   30   15 o   91.835   2.4400   0.0000   0.0000  ?   ?    84.742   4.4815  ?   ?    91.835   2.4400      ?      ? 
1 1 1    8   30   16 o   81.754   3.1709   68.409   4.1039   67.700   9.2377   68.583   4.5808   81.004   5.7020   82.505   2.7760 -1.501549 6.341872 
1 1 1    8   30   17 o   47.350   5.1428   26.433   3.2553   20.582   8.0742   27.569   3.5572   42.523   9.7043   52.178   3.4087 -9.654377 10.28555 
1 1 1    8   30   18 o   31.361   5.5913   8.6208   2.5974   15.060   7.2379   7.6690   2.7828   35.967   9.7981   26.756   5.3896 9.211254 11.18260 
1 1 1    8   30   19 o   57.166   3.5776   34.379   3.2395   33.263   7.2074   34.661   3.6264   55.894   6.4474   58.438   3.1028 -2.543995 7.155171 
1 1 1    8   30   20 o   70.319   3.1687   50.781   4.0339   52.055   7.5318   50.269   4.7767   70.434   5.3467   70.204   3.4020 0.2301865 6.337316 
1 1 1    8   30   21 f   29.035   5.4991   8.4522   2.5721   11.871   6.5529   7.8294   2.7966   31.261   9.5784   26.809   5.4053 4.451599 10.99827 
1 1 1    8   30   22 o   33.808   5.1673   15.584   2.5967   8.8564   6.7200   16.765   2.8154   27.233   9.7290   40.383   3.4858 -13.15063 10.33461 
1 1 1    8   30   23 o   35.659   5.2779   16.206   2.6253   12.306   6.9853   16.848   2.8330   30.889   9.9574   40.430   3.5036 -9.541313 10.55586 
1 1 1    8   30   24 o   28.121   5.4424   8.5658   2.4453   10.999   6.5626   8.1735   2.6351   28.977   9.6578   27.266   5.0204 1.711594 10.88478 
1 1 1    8   30   25 o   15.766   4.8912   0.6816   2.3991   0.8311   5.5551   0.6473   2.6600   18.030   7.9428   13.502   5.7103 4.527840 9.782417 
1 1 1    8   30   26 o   26.142   5.7758   7.5662   2.7358   11.346   6.6889   6.8070   2.9980   28.285   9.7449   23.998   6.2030 4.287819 11.55162 
1 1 1    8   30   27 o   22.347   5.8293   5.4863   2.8846   8.1767   6.6807   4.8698   3.1980   24.487   9.5115   20.207   6.7419 4.279850 11.65855 
1 1 1    8   31    0 o   83.808   7.7582   72.963   12.796   72.963   12.796  ?   ?    83.808   7.7582  ?   ?  0.000000 0.000000 
1 1 1    8   31    1 o   86.351   2.8015   73.977   3.8426   76.965   8.7462   73.262   4.2775   87.231   5.0133   85.471   2.5023 1.759735 5.603061 
1 1 1    8   31    2 o   90.257   3.0169   84.403   4.4744   78.145   9.4411   86.216   5.0813   87.821   5.3752   92.693   2.7409 -4.872299 6.033717 
1 1 1    8   31    3 o   67.331   3.8235   48.034   3.8057   42.828   9.1065   49.135   4.1891   64.709   7.0365   69.952   2.9942 -5.243141 7.647076 
1 1 1    8   31    4 o   56.614   4.3444   31.142   3.6609   34.895   9.1946   30.434   3.9908   58.230   7.8950   54.998   3.6281 3.231869 8.688747 
1 1 1    8   31    5 f   41.097   7.1371   16.587   3.5734   19.050   12.853   16.381   3.7201   41.928   13.506   40.267   4.6192 1.660812 14.27425 
1 1 1    8   31    6 o   30.341   6.2899   8.6926   2.9708   10.288   8.8261   8.4887   3.1549   32.276   11.187   28.407   5.7539 3.868645 12.57978 
1 1 1    8   31    7 o  106.940   2.9227  122.245   5.2173  102.772   10.483  128.657   6.0152  100.662   5.2069  113.217   2.6565 -12.55491 5.845408 
1 1 1    8   31    8 f   92.723   4.3994   94.348   5.2771   79.229   14.522   96.648   5.6643   87.361   8.3116   98.084   2.8875 -10.72308 8.798836 
1 1 1    8   31    9 o  106.844   3.7835  107.940   4.9478  127.061   15.827  105.869   5.2089  110.999   7.1292  102.690   2.5362 8.309067 7.566908 
1 1 1    8   31   10 o   53.795   4.3854   27.268   3.3450   33.417   9.0808   26.302   3.5980   56.528   8.0321   51.061   3.5232 5.466225 8.770850 
1 1 1    8   31   11 o   39.814   5.8107   20.878   3.2150   10.987   8.5524   22.506   3.4695   32.419   11.025   47.208   3.6746 -14.78876 11.62145 
1 1 1    8   31   12 o   23.083   6.1557   1.0163   2.6198   11.481   8.3521  -0.1256   2.7590   32.834   10.895   13.332   5.7327 19.50151 12.31147 
1 1 1    8   31   13 f   26.119   6.0537   7.0471   2.9868   4.3092   8.2850   7.4561   3.2021   25.855   10.416   26.382   6.1721 -0.5266247 12.10749 
1 1 1    8   31   14 o   41.580   6.5255   19.762   3.0670   17.572   11.082   19.944   3.1917   38.783   12.546   44.377   3.5960 -5.593990 13.05101 
1 1 1    8   31   15 o   65.149   4.1207   48.013   3.4121   38.700   9.4193   49.420   3.6608   60.256   7.8160   70.042   2.6133 -9.785763 8.241343 
1 1 1    8   31   16 o   66.996   3.5532   50.788   3.3173   39.957   8.1846   52.917   3.6287   61.531   6.6507   72.460   2.5039 -10.92876 7.106482 
1 1 1    8   31   17 o   33.568   5.4460   12.821   2.6710   11.605   7.2164   13.014   2.8752   31.495   10.118   35.641   4.0336 -4.146696 10.89203 
1 1 1    8   31   18 o   48.569   3.9877   24.771   2.6063   24.830   7.1125   24.762   2.8011   47.701   7.4553   49.437   2.8330 -1.735542 7.975467 
1 1 1    8   31   19 o   37.436   5.2605   16.772   2.9998   13.920   6.9085   17.435   3.3302   33.755   9.7105   41.117   4.0497 -7.361217 10.52109 
1 1 1    8   31   20 o   28.922   5.6401   8.1271   2.5352   12.471   6.9655   7.4638   2.7218   31.719   9.9073   26.125   5.3932 5.593599 11.28011 
1 1 1    8   31   21 o   29.758   5.3347   10.922   2.5820   8.2845   6.8702   11.356   2.7863   26.519   9.7986   32.997   4.2219 -6.478340 10.66942 
1 1 1    8   31   22 o   46.773   5.8505   24.846   2.8796   27.158   10.072   24.640   3.0050   44.501   11.293   49.045   3.0635 -4.544037 11.70109 
1 1 1    8   31   23 o   47.751   4.5956   27.162   3.0713   23.468   7.1996   27.984   3.3958   43.437   8.5931   52.065   3.2611 -8.627525 9.191145 
1 1 1    8   31   24 o   22.973   6.0166   5.9988   3.3542   6.3762   6.8252   5.8786   3.8513   23.683   9.4900   22.264   7.3985 1.419249 12.03324 
1 1 1    8   31   25 o   17.479   5.2132   0.5249   2.4935   6.5816   5.8648  -0.8115   2.7549   22.999   8.9162   11.959   5.4048 11.03958 10.42638 
1 1 1    8   31   26 o   17.582   5.4980   1.2364   3.1659   3.2759   6.9123   0.6950   3.5613   20.319   8.9060   14.844   6.4494 5.475094 10.99605 
1 1 1    8   32    0 o   30.546   8.9077   7.7245   7.7881   27.964   11.830  -7.7567   10.346   46.377   14.570   14.715   10.253 0.000000 0.000000 
1 1 1    8   32    1 o   88.960   4.4164   79.627   7.3333   84.281   13.103   77.504   8.8492   90.501   7.2389   87.418   5.0614 3.082825 8.832842 
1 1 1    8   32    2 o   52.732   4.0900   29.952   3.5435   25.414   7.2791   31.362   4.0567   49.669   7.3277   55.795   3.6353 -6.126541 8.179905 
1 1 1    8   32    3 o   77.864   3.4432   61.216   4.4127   61.886   9.4932   61.031   4.9839   77.835   6.0983   77.892   3.1992 -0.5734253E-01 6.886493 
1 1 1    8   32    4 o   35.410   7.0993   12.898   3.5697   11.146   12.642   13.050   3.7212   34.989   13.215   35.832   5.1926 -0.8427887 14.19867 
1 1 1    8   32    5 o   60.289   3.8919   38.859   3.6740   34.144   8.1256   40.071   4.1192   57.498   7.0660   63.081   3.2650 -5.583412 7.783859 
1 1 1    8   32    6 o   67.788   3.9401   48.031   4.8144   44.395   8.8240   49.572   5.7449   65.585   6.7271   69.991   4.1040 -4.405212 7.880181 
1 1 1    8   32    7 o  100.230   2.7926   98.871   4.5434  106.368   10.119   96.977   5.0847  102.223   4.9494   98.237   2.5880 3.986298 5.585202 
1 1 1    8   32    8 o   98.572   2.9345   97.960   4.9407   99.196   10.095   97.571   5.6657   98.661   5.1158   98.482   2.8765 0.1794052 5.869077 
1 1 1    8   32    9 o   64.159   3.8113   42.744   3.5410   41.015   8.8400   43.074   3.8646   62.899   7.0271   65.419   2.9538 -2.519833 7.622678 
1 1 1    8   32   10 o   35.545   5.9020   14.493   3.1813   11.418   8.3960   15.009   3.4376   32.658   10.924   38.432   4.4723 -5.773846 11.80396 
1 1 1    8   32   11 o   50.882   5.2724   33.001   3.6937   19.763   8.2264   36.343   4.1338   41.808   9.9652   59.955   3.4474 -18.14639 10.54472 
1 1 1    8   32   12 o   39.848   5.9602   19.342   3.9408   13.410   8.3268   21.054   4.4735   34.372   10.851   45.323   4.9351 -10.95094 11.92030 
1 1 1    8   32   13 o   49.467   4.7986   32.174   3.1449   17.522   7.0603   35.800   3.5126   39.388   9.1327   59.547   2.9494 -20.15888 9.597122 
1 1 1    8   32   14 o   72.489   3.8050   0.0000   0.0000  ?   ?    53.522   5.5164  ?   ?    72.489   3.8050      ?      ? 
1 1 1    8   32   15 o   27.184   6.3380   7.7220   2.7489   5.0243   10.570   7.9177   2.8469   27.258   11.448   27.110   5.4422 0.1480770 12.67599 
1 1 1    8   32   16 o   57.384   4.0589   38.056   3.0318   30.049   8.0455   39.381   3.2731   52.363   7.6825   62.406   2.6224 -10.04366 8.117747 
1 1 1    8   32   17 o   38.623   5.3284   19.576   2.7206   12.671   7.2854   20.695   2.9328   32.194   10.148   45.052   3.2549 -12.85863 10.65679 
1 1 1    8   32   18 o   42.847   5.2242   24.068   3.2465   15.059   7.1367   26.418   3.6455   34.939   9.8119   50.755   3.5913 -15.81622 10.44850 
1 1 1    8   32   19 o   36.146   5.5589   14.798   3.5598   16.044   6.9770   14.360   4.1391   35.736   9.5685   36.556   5.6614 -0.8202629 11.11790 
1 1 1    8   32   20 o   49.346   3.8040   23.052   2.9383   31.486   7.1640   21.347   3.2218   53.193   6.7340   45.499   3.5405 7.694420 7.607970 
1 1 1    8   32   21 o   24.069   5.6777   5.2655   2.5026   10.425   6.3649   4.3220   2.7218   28.479   9.5112   19.660   6.2034 8.818403 11.35541 
1 1 1    8   32   22 o   36.887   5.2639   15.282   2.5915   17.544   7.3048   14.956   2.7718   35.901   9.8713   37.873   3.6594 -1.971413 10.52780 
1 1 1    8   32   23 o   25.489   5.7273   6.8814   2.5297   10.242   6.9337   6.3654   2.7170   27.458   9.8752   23.519   5.8040 3.938946 11.45452 
1 1 1    8   32   24 o   24.722   5.8441   7.5104   2.9568   8.1979   7.0046   7.3613   3.2617   24.717   9.7095   24.726   6.5069 -0.8314133E-02 11.68825 
1 1 1    8   32   25 o   19.906   5.4230   4.5507   2.7951   4.3338   5.8462   4.6149   3.1824   20.256   8.5110   19.556   6.7231 0.6998749 10.84606 
1 1 1    8   33    0 o  106.897   4.6903  117.380   9.9426  112.609   13.979  122.265   14.145  104.630   6.7373  109.165   6.5271 0.000000 0.000000 
1 1 1    8   33    1 o   51.618   5.8120   29.769   5.4937   17.373   7.8524   41.653   7.6886   39.537   9.9346   63.700   6.0350 -24.16280 11.62404 
1 1 1    8   33    2 o   39.059   6.8671   16.832   3.5036   14.752   11.913   17.029   3.6657   37.150   12.985   40.968   4.4739 -3.818096 13.73422 
1 1 1    8   33    3 f  102.548   3.6245  108.978   5.7333  104.296   13.230  110.060   6.3617  100.541   6.5796  104.555   3.0423 -4.013802 7.248914 
1 1 1    8   33    4 o   82.031   4.4246   73.306   4.4602   64.010   13.115   74.521   4.7429   77.979   8.4096   86.083   2.7548 -8.104134 8.849297 
1 1 1    8   33    5 o  101.590   2.8412  103.354   4.6756  106.439   10.329  102.559   5.2436  102.170   5.0549  101.010   2.5956 1.160255 5.682369 
1 1 1    8   33    6 o   48.543   5.5163   26.067   4.5663   22.915   8.5685   27.317   5.3965   45.393   9.7197   51.693   5.2198 -6.299625 11.03260 
1 1 1    8   33    7 o   49.775   5.2762   30.585   3.5055   20.482   8.3813   32.727   3.8592   42.635   9.9929   56.916   3.3903 -14.28088 10.55231 
1 1 1    8   33    8 o   50.993   4.9021   29.182   3.6095   24.917   8.3129   30.173   4.0070   47.413   9.0908   54.573   3.6712 -7.160309 9.804120 
1 1 1    8   33    9 o   46.350   5.3467   26.379   3.2186   18.587   8.1870   27.804   3.5005   40.272   10.159   52.429   3.3384 -12.15636 10.69346 
1 1 1    8   33   10 o   62.659   3.6965   39.348   3.7151   42.309   8.3730   38.623   4.1455   63.551   6.5876   61.767   3.3558 1.784195 7.393052 
1 1 1    8   33   11 o   24.707   5.8463   6.5184   2.9198   3.1552   7.7318   7.0778   3.1533   23.893   9.8979   25.521   6.2248 -1.627954 11.69259 
1 1 1    8   33   12 o   32.012   6.0822   10.394   3.5363   14.844   7.2516   9.0060   4.0506   35.544   9.8610   28.479   7.1226 7.064781 12.16435 
1 1 1    8   33   13 o   32.548   5.9355   12.950   2.9241   8.6967   8.9780   13.454   3.0927   28.926   11.074   36.170   4.2752 -7.243874 11.87096 
1 1 1    8   33   14 o   47.914   6.4146   28.965   3.3620   22.886   11.120   29.577   3.5270   41.917   12.405   53.911   3.2711 -11.99398 12.82913 
1 1 1    8   33   15 o   29.915   5.5114   10.827   2.6396   7.6423   7.4997   11.278   2.8200   26.803   10.162   33.026   4.2694 -6.222498 11.02271 
1 1 1    8   33   16 o   30.969   5.6261   9.6175   2.6249   13.012   7.3616   9.1231   2.8095   32.385   10.199   29.554   4.7532 2.830933 11.25226 
1 1 1    8   33   17 o   45.840   4.8945   24.871   2.8341   21.400   7.5649   25.438   3.0567   41.772   9.2976   49.907   3.0624 -8.135700 9.788964 
1 1 1    8   33   18 o   21.726   5.7190   4.8178   2.7700   3.1684   7.3451   5.0913   2.9908   22.176   9.4383   21.276   6.4613 0.8998203 11.43808 
1 1 1    8   33   19 o   18.289   5.6054   0.2303   2.9790   5.1006   6.9849  -0.8525   3.2935   23.258   9.4893   13.320   5.9695 9.938238 11.21083 
1 1 1    8   33   20 o   15.176   4.9137  -0.4727   2.7935  -5.9223   7.0355   0.5472   3.0437   16.192   7.7425   14.159   6.0524 2.033082 9.827410 
1 1 1    8   33   21 o   33.815   6.2086   12.201   2.7266   18.385   9.5536   11.653   2.8450   34.469   11.653   33.162   4.2896 1.307178 12.41711 
1 1 1    8   33   22 o   17.542   5.7056   0.7073   2.6077   1.6767   9.5791   0.6297   2.7101   21.607   9.8659   13.477   5.7343 8.130487 11.41128 
1 1 1    8   33   23 o   25.700   6.1448   7.4878   2.6320   10.302   9.4448   7.2508   2.7406   26.370   10.933   25.031   5.6136 1.339409 12.28968 
1 1 1    8   34    0 o   67.970   6.1707   50.306   7.9148   42.652   11.478   57.245   10.928   62.413   9.7425   73.527   7.5759 0.000000 0.000000 
1 1 1    8   34    1 o   58.429   4.7476   35.528   5.5228   37.117   8.2788   34.254   7.4135   59.510   6.9558   57.349   6.4636 2.161449 9.495274 
1 1 1    8   34    2 o   91.782   2.7728   78.626   4.0522   97.435   9.5549   74.501   4.4745   97.541   4.8978   86.022   2.6008 11.51924 5.545547 
1 1 1    8   34    3 o   35.106   4.6451   0.0000   0.0000  ?   ?    12.596   3.2615  ?   ?    35.106   4.6451      ?      ? 
1 1 1    8   34    4 o   34.134   7.3428   7.4411   3.4369   24.152   12.137   5.9843   3.5836   44.619   12.882   23.650   7.0509 20.96939 14.68561 
1 1 1    8   34    5 o   32.246   5.4723   13.189   3.1721   6.3563   7.0900   14.898   3.5468   26.331   9.9090   38.160   4.6473 -11.82920 10.94465 
1 1 1    8   34    6 o   79.304   3.3157   64.479   4.7081   64.296   8.9005   64.549   5.5478   78.799   5.6476   79.808   3.4757 -1.009178 6.631456 
1 1 1    8   34    7 o   69.472   2.8906   0.0000   0.0000  ?   ?    48.741   4.0164  ?   ?    69.472   2.8906      ?      ? 
1 1 1    8   34    8 o   66.764   3.4719   46.748   3.7879   44.531   8.0702   47.374   4.2898   65.133   6.1952   68.394   3.1360 -3.261795 6.943718 
1 1 1    8   34    9 o   29.776   5.6283   10.739   3.0018   6.2287   7.5971   11.574   3.2677   26.099   10.142   33.453   4.8841 -7.353977 11.25655 
1 1 1    8   34   10 o   54.591   4.1527   31.613   3.5173   30.957   8.0343   31.768   3.9121   53.346   7.5303   55.835   3.5033 -2.489376 8.305358 
1 1 1    8   34   11 f   66.816   3.3234   49.379   3.3410   41.304   7.6303   51.294   3.7161   62.405   6.1135   71.228   2.6086 -8.823002 6.646784 
1 1 1    8   34   12 f   30.069   6.6597   7.9879   2.6495   14.196   10.583   7.5728   2.7367   33.700   12.192   26.438   5.3625 7.261940 13.31950 
1 1 1    8   34   13 o   12.934   5.7169   0.0000   0.0000  ?   ?   -0.5764   2.9110  ?   ?    12.934   5.7169      ?      ? 
1 1 1    8   34   14 o   17.854   5.4467   0.4761   2.5231   3.8511   6.7759  -0.0672   2.7187   22.677   9.3148   13.032   5.6481 9.644984 10.89338 
1 1 1    8   34   15 o   21.989   4.9911   6.0769   2.6540  -4.5034   7.3593   7.6586   2.8454   17.667   8.2788   26.311   5.5772 -8.643520 9.982167 
1 1 1    8   34   16 o   29.663   5.5816   10.470   2.6780   9.1178   7.4984   10.668   2.8671   27.446   10.218   31.881   4.4965 -4.435287 11.16326 
1 1 1    8   34   17 o   28.614   5.8191   8.2835   2.5744   12.577   7.4922   7.7087   2.7413   30.843   10.319   26.384   5.3814 4.458567 11.63811 
1 1 1    8   34   18 o   37.846   5.3780   20.258   3.0226   11.859   7.2219   22.042   3.3281   29.625   10.131   46.068   3.6122 -16.44270 10.75605 
1 1 1    8   34   19 o   19.228   5.6786   2.6900   2.9639   3.6742   7.0622   2.4796   3.2654   21.579   9.2215   16.877   6.6295 4.701735 11.35722 
1 1 1    8   34   20 o   44.998   6.1153   29.471   2.9514   20.284   9.9564   30.356   3.0903   35.634   11.896   54.361   2.8424 -18.72651 12.23065 
1 1 1    8   34   21 o   25.893   5.7297   8.6321   2.6323   4.6188   10.167   8.9205   2.7252   23.143   10.425   28.643   4.7572 -5.499634 11.45947 
1 1 1    8   34   22 o   32.610   6.4985   12.280   2.7193   20.252   11.012   11.763   2.8062   32.199   12.283   33.021   4.2491 -0.8217773 12.99707 
1 1 1    8   35    0 o   25.264   9.6012   9.1893   6.6167   16.025   10.916   5.2186   8.3194   30.803   15.084   19.725   11.883 0.000000 0.000000 
1 1 1    8   35    1 o   23.360   6.6889   3.7422   4.8737   2.5346   7.0973   4.8198   6.7043   22.558   9.4225   24.161   9.4966 -1.602642 13.37787 
1 1 1    8   35    2 o   44.337   5.7089   19.482   3.0433   24.901   9.7070   18.891   3.2049   45.618   10.794   43.055   3.7219 2.563335 11.41787 
1 1 1    8   35    3 o   38.147   5.5400   17.421   3.3287   13.645   7.4465   18.364   3.7212   34.018   10.168   42.276   4.4010 -8.258656 11.08002 
1 1 1    8   35    4 o   45.479   6.4182   24.293   3.3388   22.292   11.018   24.495   3.5035   41.924   12.329   49.035   3.5725 -7.111366 12.83633 
1 1 1    8   35    5 o   67.959   4.5809   48.784   3.7893   49.411   11.574   48.709   4.0103   66.567   8.6937   69.352   2.8913 -2.784637 9.161845 
1 1 1    8   35    6 o   62.739   4.8578   38.780   4.5924   48.024   11.485   37.020   5.0105   65.451   8.7736   60.028   4.1735 5.423042 9.715633 
1 1 1    8   35    7 o   59.336   3.1213   0.0000   0.0000  ?   ?    35.761   3.7041  ?   ?    59.336   3.1213      ?      ? 
1 1 1    8   35    8 o   61.938   3.4796   42.897   3.5311   34.393   7.1167   45.675   4.0671   56.808   6.2639   67.068   3.0320 -10.26070 6.959110 
1 1 1    8   35    9 o   49.267   4.8012   31.850   3.4532   17.490   6.8116   36.817   4.0062   38.459   9.0050   60.076   3.3343 -21.61656 9.602489 
1 1 1    8   35   10 o   35.572   5.0056   15.874   2.8305   10.936   6.0770   17.243   3.1987   30.220   9.2169   40.924   3.9081 -10.70426 10.01116 
1 1 1    8   35   11 o   40.165   6.5585   17.338   3.0998   21.671   11.063   16.969   3.2291   39.767   12.498   40.562   3.9805 -0.7944298 13.11700 
1 1 1    8   35   12 o   41.014   3.8367   0.0000   0.0000  ?   ?    17.364   3.1472  ?   ?    41.014   3.8367      ?      ? 
1 1 1    8   35   13 o   32.713   6.0183   14.642   2.8428   7.2707   10.532   15.221   2.9524   27.086   11.404   38.340   3.8503 -11.25320 12.03662 
1 1 1    8   35   14 o   33.264   5.5970   11.554   2.6389   15.249   7.6381   11.054   2.8121   34.027   10.324   32.500   4.3263 1.527534 11.19405 
1 1 1    8   35   15 o   36.837   5.4202   15.165   2.7447   16.994   7.5693   14.888   2.9451   35.844   10.117   37.830   3.8926 -1.985737 10.84040 
1 1 1    8   35   16 o   34.174   5.4251   12.174   2.6723   16.893   7.3232   11.450   2.8703   35.430   9.9359   32.918   4.3597 2.512074 10.85025 
1 1 1    8   35   17 o   29.899   5.5935   10.469   2.7798   11.529   7.1528   10.280   3.0169   28.899   10.065   30.898   4.8821 -1.998264 11.18695 
1 1 1    8   35   18 o   67.505   5.0187   57.340   4.0831   45.728   11.382   59.055   4.3742   59.197   9.6140   75.814   2.8849 -16.61643 10.03750 
1 1 1    8   35   19 o   45.084   6.4491   26.265   3.3209   27.772   10.986   26.113   3.4838   40.226   12.418   49.942   3.4879 -9.715336 12.89826 
1 1 1    8   35   20 o   26.759   5.6651   9.3591   2.6458   6.8614   9.0995   9.5898   2.7653   23.823   10.329   29.695   4.6562 -5.871822 11.33022 
1 1 1    8   36    0 o   51.419   7.9210   32.680   6.9146   26.960   10.647   36.852   9.0931   44.269   13.764   58.569   7.8432 0.000000 0.000000 
1 1 1    8   36    1 o   70.619   4.2060   53.347   5.6451   51.445   9.4640   54.398   7.0333   68.956   6.8624   72.282   4.8652 -3.325958 8.412035 
1 1 1    8   36    2 o   64.866   2.8974   39.869   2.9020   49.047   7.0916   38.023   3.1805   68.431   5.1816   61.300   2.5942 7.131165 5.794705 
1 1 1    8   36    3 o   51.696   3.8507   25.770   3.2598   32.600   7.3880   24.119   3.6324   54.891   6.7297   48.500   3.7448 6.391617 7.701431 
1 1 1    8   36    4 o   31.907   5.4981   11.974   2.8282   10.224   7.0971   12.304   3.0836   29.376   10.043   34.438   4.4770 -5.061779 10.99610 
1 1 1    8   36    5 f   34.060   6.6587   12.185   3.0896   15.469   11.012   11.904   3.2189   34.347   12.436   33.773   4.7655 0.5740509 13.31747 
1 1 1    8   36    6 o   70.337   4.7683   58.846   4.8309   45.690   11.191   61.859   5.3556   62.917   8.8932   77.756   3.4438 -14.83969 9.536685 
1 1 1    8   36    7 o   37.604   6.4384   17.499   3.1273   14.867   10.711   17.744   3.2698   33.717   12.259   41.491   3.9404 -7.773357 12.87683 
1 1 1    8   36    8 o   55.823   4.7704   25.479   2.9313   46.719   11.389   23.972   3.0335   63.180   9.0130   48.466   3.1295 14.71363 9.540883 
1 1 1    8   36    9 o   42.074   6.2345   16.909   3.0409   27.471   10.730   15.986   3.1709   44.890   11.797   39.258   4.0386 5.632690 12.46901 
1 1 1    8   36   10 o   53.054   5.8092   28.322   3.1690   38.847   11.721   27.492   3.2916   54.301   11.176   51.808   3.1768 2.493126 11.61843 
1 1 1    8   36   11 o   33.633   6.2890   14.899   2.9137   9.9756   11.203   15.256   3.0175   28.936   11.946   38.331   3.9362 -9.395164 12.57799 
1 1 1    8   36   12 o   29.689   5.9006   10.671   2.7807   8.7606   8.9461   10.876   2.9256   27.250   10.887   32.127   4.5532 -4.877298 11.80122 
1 1 1    8   36   13 o   30.002   5.6322   7.7307   2.5912   17.424   7.0875   6.2350   2.7840   36.603   9.5731   23.401   5.9367 13.20184 11.26448 
1 1 1    8   36   14 o   25.237   5.4023   7.9849   2.6064   5.4330   6.8736   8.4135   2.8167   23.012   9.4051   27.462   5.3181 -4.450613 10.80460 
1 1 1    8   36   15 o   39.324   6.3944   19.574   2.8557   20.303   10.730   19.519   2.9626   35.280   12.324   43.368   3.4156 -8.088654 12.78884 
1 1 1    8   36   16 o   40.131   6.3488   22.633   2.9225   18.154   10.813   22.986   3.0355   33.128   12.283   47.134   3.2201 -14.00618 12.69759 
1 1 1    8   36   17 o   43.182   6.6074   23.320   4.2026   28.367   10.769   22.413   4.5645   41.195   12.211   45.169   5.0527 -3.974438 13.21472 
1 1 1    8   36   18 o   22.887   6.0983   6.4367   3.1718   2.4881   10.430   6.8391   3.3295   22.110   10.178   23.664   6.7200 -1.554228 12.19655 
1 1 1    8   37    0 o   13.342   9.2665   0.0000   0.0000  ?   ?   -4.0081   8.0956  ?   ?    13.342   9.2665 0.000000 0.000000 
1 1 1    8   37    1 o   20.922   6.3715   1.9568   4.7568  -0.7072   8.2235   3.2964   5.8313   20.737   9.3567   21.108   8.6508 -0.3705196 12.74305 
1 1 1    8   37    2 o   23.956   6.5276   5.7609   4.3752   7.1052   6.7467   4.7854   5.7475   25.445   9.6412   22.467   8.8025 2.978577 13.05517 
1 1 1    8   37    3 o   41.965   4.7473   17.996   2.9860   22.450   7.1861   17.067   3.2829   43.377   8.5887   40.554   4.0476 2.823700 9.494698 
1 1 1    8   37    4 o   42.265   4.8310   20.128   2.8743   19.768   7.0462   20.200   3.1481   40.240   8.9847   44.290   3.5540 -4.049911 9.662096 
1 1 1    8   37    5 o   19.516   5.5462   3.1986   2.7160   0.8514   7.2050   3.5874   2.9323   20.465   9.0267   18.566   6.4468 1.899176 11.09242 
1 1 1    8   37    6 o   27.779   6.0364   9.4307   3.5478   8.2846   6.6856   9.8800   4.1858   26.449   9.6786   29.109   7.2166 -2.659494 12.07290 
1 1 1    8   37    7 o   28.543   6.8137   8.1219   2.9628   12.649   11.286   7.7868   3.0705   30.774   12.250   26.312   5.9704 4.461315 13.62731 
1 1 1    8   37    8 o   23.730   6.7151   4.7130   3.1497   7.8334   10.916   4.4296   3.2896   27.309   11.559   20.151   6.8377 7.157600 13.43028 
1 1 1    8   37    9 o   38.936   6.3746   21.449   3.0598   14.484   11.114   22.021   3.1828   31.672   12.275   46.199   3.4446 -14.52677 12.74912 
1 1 1    8   37   10 o   29.274   6.7148   8.7918   2.8016   14.241   11.261   8.4323   2.8925   31.039   12.273   27.509   5.4512 3.529245 13.42954 
1 1 1    8   37   11 o   19.869   6.0602   0.0000   0.0000  ?   ?    4.4887   2.6272  ?   ?    19.869   6.0602      ?      ? 
1 1 1    8   37   12 f   33.281   6.3586   13.384   2.7916   15.264   10.698   13.247   2.8918   31.104   12.046   35.457   4.0778 -4.353073 12.71714 
1 1 1    8   37   13 o   19.653   5.7424   3.5703   2.9401  -5.9591   10.494   4.3821   3.0627   19.624   9.4005   19.681   6.5978 -0.5773735E-01 11.48475 
1 1 1    8   37   14 o   19.421   5.9430   2.7498   2.6768   1.6281   10.231   2.8322   2.7734   22.079   10.129   16.763   6.2193 5.315504 11.88600 
1 1 1    8   37   15 o   26.410   5.5814   9.7140   2.7582   1.7975   10.506   10.300   2.8584   21.979   10.155   30.841   4.6341 -8.862461 11.16276 
1 1 1    8   37   16 o   20.488   5.6632   4.9287   3.0264  -6.8934   10.960   5.9045   3.1488   18.936   9.1924   22.040   6.6173 -3.103268 11.32643 
1 1 1    8   38    0 o   13.220   9.1705   0.0000   0.0000  ?   ?   -3.3975   7.8398  ?   ?    13.220   9.1705 0.000000 0.000000 
1 1 1    8   38    1 o   17.293   5.4934  -1.2676   4.1053  -4.7495   6.1821   1.4790   5.4906   15.760   7.4330   18.825   8.0906 -3.065475 10.98671 
1 1 1    8   38    2 o   28.637   6.4463   10.392   4.2996   7.4183   6.3685   12.882   5.8285   25.184   9.4083   32.091   8.8149 -6.906563 12.89254 
1 1 1    8   38    3 o   35.498   6.1541   16.211   4.3955   12.325   6.7882   19.017   5.7680   30.699   9.8079   40.297   7.4361 -9.597843 12.30815 
1 1 1    8   38    4 o   49.180   4.5741   26.038   4.4090   32.237   7.1615   22.254   5.5950   53.549   6.6870   44.811   6.2429 8.738071 9.148211 
1 1 1    8   38    5 o   26.191   6.4868   8.0998   4.1288   11.139   6.6659   6.2082   5.2591   29.112   9.7335   23.270   8.5774 5.842308 12.97354 
1 1 1    8   38    6 o   24.203   6.4040   6.7870   4.0526   7.6711   6.8636   6.3139   5.0213   25.174   9.6698   23.231   8.3989 1.942921 12.80810 
1 1 1    8   38    7 o   30.985   5.4882   11.297   3.3629   14.951   5.3803   8.9539   4.3082   34.927   7.8880   27.042   7.6329 7.885389 10.97642 
1 1 1    8   38    8 o   16.645   5.7085  -1.4625   2.7923  -1.4529   10.730  -1.4632   2.8919   21.501   10.060   11.789   5.3987 9.711462 11.41696 
1 1 1    8   38    9 o   27.840   5.8986   10.099   2.8311   4.9961   10.577   10.492   2.9383   24.386   10.823   31.294   4.6946 -6.908329 11.79712 
1 1 1    8   38   10 o   30.301   5.3460   13.781   2.8438   4.3451   8.3961   15.003   3.0224   22.848   9.9144   37.754   4.0028 -14.90697 10.69190 
1 1 1    8   38   11 o   27.235   6.5019   9.9309   3.7076   7.8974   10.359   10.230   3.9707   25.376   11.012   29.094   6.9161 -3.717976 13.00382 
1 1 1    8   38   12 o   19.206   5.7173   3.3742   2.7145  -3.0195   10.430   3.8387   2.8114   19.999   9.5292   18.412   6.3201 1.587435 11.43460 
1 1 1    8   38   13 o   21.770   6.2939   4.5743   2.8986   6.0512   10.685   4.4570   3.0116   24.000   10.754   19.539   6.5424 4.460989 12.58789 
1 1 1    8   38   14 o   22.210   5.5773   6.8623   3.1685  -5.7034   10.673   8.0769   3.3181   18.749   9.0918   25.671   6.4624 -6.922646 11.15453 
1 1 1    8   39    0 o   13.748   6.6466  -1.8823   5.5522  -6.7975   9.1123   1.0199   7.0021   12.849   9.1239   14.648   9.6677 0.000000 0.000000 
1 1 1    8   39    1 o   26.552   6.2220   8.6993   4.5832   14.702   6.0664   0.7162   6.9957   33.636   8.8843   19.469   8.7132 14.16683 12.44393 
1 1 1    8   39    2 o   24.180   6.2893   6.9302   4.0270   9.2931   6.0257   5.0231   5.4134   26.665   9.2431   21.696   8.5316 4.969309 12.57868 
1 1 1    8   39    3 f   30.397   7.4679   10.863   4.6951   19.382   10.506   8.7370   5.2483   34.626   12.185   26.169   8.6368 8.457111 14.93583 
1 1 1    8   39    4 o   20.534   6.5449   0.9475   4.6481   4.8522   10.251  -0.0632   5.2151   24.148   10.694   16.919   7.5489 7.228893 13.08983 
1 1 1    8   39    5 o   21.225   6.6352   0.1614   4.4499   10.442   10.008  -2.3723   4.9680   27.480   11.309   14.971   6.9426 12.50860 13.27035 
1 1 1    8   39    6 o   27.247   6.8468   9.6579   4.0605   9.4512   10.711   9.6926   4.3881   26.603   11.362   27.891   7.6429 -1.287725 13.69351 
1 1 1    8   39    7 o   28.653   6.6769   11.677   4.1524   9.0676   10.513   12.159   4.5200   25.907   11.166   31.400   7.3247 -5.492485 13.35389 
1 1 1    8   39    8 o   25.540   6.4857   9.3765   4.3873   1.8564   10.577   10.939   4.8217   22.032   10.184   29.049   8.0344 -7.016991 12.97132 
1 1 1    8   39    9 o   27.585   7.1501   10.129   4.4285   13.045   10.762   9.5351   4.8590   28.221   11.683   26.950   8.2460 1.270859 14.30022 
1 1 1    8   39   10 o   31.706   9.3094   0.0000   0.0000  ?   ?    14.190   6.2865  ?   ?    31.706   9.3094      ?      ? 
1 1 1    8   39   11 o   23.202   6.7784   7.3615   5.3613   0.8140   10.801   9.5024   6.1759   20.938   9.8602   25.466   9.3040 -4.528851 13.55686 
1 1 1    8   40    0 o   36.950   14.064   23.072   9.7326   23.072   9.7326  ?   ?    36.950   14.064  ?   ?  0.000000 0.000000 
1 1 1    8   40    1 o   17.337   5.9211  -6.2617   5.8119  -3.3412   9.6878  -7.9037   7.2643   19.358   9.2049   15.316   7.4503 4.041826 11.84222 
1 1 1    8   40    2 o   26.409   11.014   10.238   9.6751   10.238   9.6751  ?   ?    26.409   11.014  ?   ?       ?      ? 
1 1 1    8   40    3 o   20.178   6.3370   2.6579   4.3971   1.4963   10.097   2.9297   4.8845   21.597   9.9702   18.758   7.8248 2.838999 12.67404 
1 1 1    8   40    4 o   42.984   6.7804   27.525   5.0645   22.336   10.730   29.012   5.7446   35.232   12.323   50.737   5.6612 -15.50517 13.56088 
1 1 1    8   40    5 o   35.880   6.3862   20.924   4.8562   11.043   10.430   23.660   5.4873   26.429   11.247   45.332   6.0523 -18.90352 12.77236 
1 1 1    8   40    6 o   23.500   10.559   6.6312   10.366   6.6312   10.366  ?   ?    23.500   10.559  ?   ?       ?      ? 
1 1 1    9    0    0 -   39.637   3.4941   16.126   2.7305   14.650   3.7440   17.803   3.9909   37.955   4.9347   41.318   4.9481 0.000000 0.000000 
1 1 1    9    0    1 o  360.253   5.5082  1302.06   39.646  1305.76   56.226  1298.39   55.909  360.762   7.8008  359.745   7.7788 0.000000 0.000000 
1 1 1    9    0    2 o  374.623   5.7231  1408.23   42.835  1409.37   60.636  1407.09   60.521  374.774   8.0980  374.471   8.0893 0.000000 0.000000 
1 1 1    9    0    3 o  136.489   2.2889  186.504   6.2357  190.760   9.0281  182.621   8.6231  137.976   3.2757  135.002   3.1977 0.000000 0.000000 
1 1 1    9    0    4 o  213.648   3.3391  457.456   14.252  457.575   20.183  457.338   20.128  213.675   4.7281  213.620   4.7163 0.000000 0.000000 
1 1 1    9    0    5 o   98.315   1.9005   96.621   3.7234  101.207   5.4788   92.686   5.0756  100.477   2.7309   96.153   2.6438 0.000000 0.000000 
1 1 1    9    0    6 o  407.660   6.2272  1668.61   50.718  1675.44   72.033  1661.89   71.422  408.485   8.8263  406.835   8.7869 0.000000 0.000000 
1 1 1    9    0    7 o   52.904   1.9895   28.080   2.0788   29.500   3.1551   26.991   2.7634   54.069   2.9359   51.739   2.6858 0.000000 0.000000 
1 1 1    9    0    8 o   81.271   2.3207   65.454   3.4331   68.678   6.3710   64.135   4.0754   82.586   3.8754   79.956   2.5542 0.000000 0.000000 
1 1 1    9    0    9 o  467.155   7.1213  2189.58   66.462  2202.87   94.591  2176.61   93.403  468.553   10.104  465.758   10.037 0.000000 0.000000 
1 1 1    9    0   10 o  228.468   4.3486  525.692   18.878  530.818   23.416  516.174   31.909  230.172   5.0921  226.764   7.0507 0.000000 0.000000 
1 1 1    9    0   11 o  183.674   2.9521  337.752   10.825  344.014   15.655  332.016   14.984  185.302   4.2292  182.046   4.1200 0.000000 0.000000 
1 1 1    9    0   12 o  651.601   12.201  4270.80  149.372  4261.87  182.582  4288.87  259.749  651.332   14.031  651.869   19.965 0.000000 0.000000 
1 1 1    9    0   13 o  162.561   2.7135  264.632   8.8088  257.460   12.300  272.182   12.621  160.297   3.8416  164.825   3.8333 0.000000 0.000000 
1 1 1    9    0   14 o  269.150   4.1832  725.926   22.493  726.386   31.916  725.472   31.706  269.233   5.9336  269.067   5.8982 0.000000 0.000000 
1 1 1    9    0   15 o   82.354   2.6360   69.278   4.1024   64.905   6.8742   71.696   5.1127   80.204   4.3117   84.503   3.0337 0.000000 0.000000 
1 1 1    9    0   16 f  480.860   7.3410  2320.94   70.527  2321.26   99.853  2320.61   99.627  480.892   10.393  480.828   10.371 0.000000 0.000000 
1 1 1    9    0   17 o  247.422   4.8053  614.816   22.242  612.860   38.937  615.763   27.098  246.977   7.9004  247.866   5.4722 0.000000 0.000000 
1 1 1    9    0   18 o  168.879   2.8484  285.314   9.5894  293.777   14.089  278.009   13.089  171.204   4.1200  166.555   3.9342 0.000000 0.000000 
1 1 1    9    0   19 o  190.188   3.7935  358.927   13.509  351.543   16.386  374.597   23.871  187.272   4.3802  193.105   6.1949 0.000000 0.000000 
1 1 1    9    0   20 o  174.630   3.5745  304.634   11.751  301.751   14.368  310.459   20.424  173.491   4.1461  175.769   5.8240 0.000000 0.000000 
1 1 1    9    0   21 o   34.838   4.5127   13.628   2.7436   11.391   4.0974   15.446   3.6940   31.332   7.5475   38.344   4.9489 0.000000 0.000000 
1 1 1    9    0   22 f   53.862   2.9390   30.831   2.9828   23.444   4.5398   36.443   3.9568   47.651   4.8544   60.072   3.3146 0.000000 0.000000 
1 1 1    9    0   23 o   24.831   5.9123   7.8042   2.6012   9.3350   4.0462   6.7260   3.3959   27.265   8.4909   22.397   8.2297 0.000000 0.000000 
1 1 1    9    0   24 f   47.364   3.5410   22.776   3.0862   21.955   3.7413   24.523   5.4597   46.284   4.1028   48.444   5.7724 0.000000 0.000000 
1 1 1    9    0   25 o   43.903   3.2075   19.920   2.7471   19.982   4.1038   19.870   3.6977   43.888   4.7744   43.918   4.2845 0.000000 0.000000 
1 1 1    9    0   26 f   37.694   5.1984   14.904   3.3624   10.424   4.2325   22.567   5.5358   29.180   8.3739   46.207   6.1622 0.000000 0.000000 
1 1 1    9    0   27 o  228.053   4.4794  521.906   19.185  517.551   23.408  530.817   33.482  226.904   5.1641  229.201   7.3205 0.000000 0.000000 
1 1 1    9    0   28 o  192.015   3.1822  368.560   12.170  347.267   16.462  394.228   18.074  185.932   4.4324  198.098   4.5672 0.000000 0.000000 
1 1 1    9    0   29 o   61.576   2.7899   38.630   3.3710   37.390   5.0994   39.593   4.4926   60.611   4.2488   62.541   3.6170 0.000000 0.000000 
1 1 1    9    0   30 o   86.607   2.3975   75.256   4.1057   77.502   6.2525   73.553   5.4438   87.711   3.5771   85.502   3.1931 0.000000 0.000000 
1 1 1    9    0   31 o   10.923   5.2144  -1.9387   3.2775   0.3840   4.0612  -6.2763   5.5499   11.921   7.6720   9.9261   7.0641 0.000000 0.000000 
1 1 1    9    0   32 o   58.740   3.5562   35.083   3.9037   34.213   4.7887   36.807   6.7399   57.902   4.1788   59.578   5.7553 0.000000 0.000000 
1 1 1    9    0   33 o   54.273   3.5337   29.961   3.8025   29.961   3.8025  ?   ?    54.273   3.5337  ?   ?  0.000000 0.000000 
1 1 1    9    0   34 o   29.540   6.2423   10.649   2.9316   10.244   3.4192   11.772   5.6963   29.853   6.5497   29.227   10.629 0.000000 0.000000 
1 1 1    9    0   35 o   43.404   3.8663   17.473   2.9360   15.319   3.3431   24.734   6.1388   38.115   4.4907   48.693   6.2949 0.000000 0.000000 
1 1 1    9    0   36 o   20.872   6.7864   5.1510   3.1749   2.3972   3.7973   11.549   5.7878   13.626   8.1121   28.118   10.882 0.000000 0.000000 
1 1 1    9    0   37 o   15.018   6.4496   2.4713   3.1820   1.6067   3.7492   4.6981   6.0167   12.474   7.7372   17.562   10.321 0.000000 0.000000 
1 1 1    9    0   38 o   49.607   7.8780   27.797   7.3410   27.797   7.3410  ?   ?    49.607   7.8780  ?   ?  0.000000 0.000000 
1 1 1    9    0   39 o   15.150   9.7881   2.0674   6.7080   2.0674   6.7080  ?   ?    15.150   9.7881  ?   ?  0.000000 0.000000 
1 1 1    9    1    0 o  224.306   3.4974  504.182   15.671  500.236   21.963  508.273   22.366  223.414   4.9207  225.199   4.9712 0.000000 0.000000 
1 1 1    9    1    1 o  264.323   2.8776  699.346   15.212  703.232   21.627  695.542   21.400  265.049   4.0799  263.597   4.0592 1.451660 5.755212 
1 1 1    9    1    2 o  184.919   2.0662  342.124   7.6415  343.337   10.844  340.928   10.770  185.244   2.9270  184.594   2.9172 0.6507416 4.132424 
1 1 1    9    1    3 f  220.852   2.4288  488.114   10.728  489.345   15.214  486.897   15.129  221.129   3.4401  220.575   3.4295 0.5533752 4.857550 
1 1 1    9    1    4 o  216.151   2.3807  467.544   10.291  469.871   14.629  465.265   14.480  216.683   3.3757  215.619   3.3579 1.063782 4.761394 
1 1 1    9    1    5 f  182.007   2.0381  331.403   7.4182  334.802   10.593  328.132   10.392  182.922   2.8954  181.092   2.8693 1.830490 4.076293 
1 1 1    9    1    6 o  112.349   1.4294  126.224   3.2111  127.827   4.5987  124.698   4.4858  113.045   2.0340  111.653   2.0088 1.391945 2.858783 
1 1 1    9    1    7 f   76.902   1.2772   59.082   1.9632   56.893   2.7232   61.452   2.8330   75.420   1.8053   78.384   1.8071 -2.963699 2.554399 
1 1 1    9    1    8 o  234.993   2.7855  550.778   12.900  563.217   20.134  542.115   16.802  237.223   4.2438  232.763   3.6093 4.459442 5.571034 
1 1 1    9    1    9 f  531.320   6.1645  2833.70   64.916  2849.03   86.341  2813.77   98.458  533.082   8.0983  529.558   9.2963 3.523621 12.32896 
1 1 1    9    1   10 o  135.410   1.7644  183.897   4.7646  170.208   6.8021  197.083   6.6760  130.448   2.6072  140.372   2.3780 -9.923798 3.528793 
1 1 1    9    1   11 o  270.950   3.4116  734.496   18.482  744.761   26.519  724.802   25.773  272.788   4.8607  269.112   4.7885 3.676788 6.823198 
1 1 1    9    1   12 o  558.495   7.7711  3120.76   84.636  3083.96  107.984  3179.38  136.282  554.477   9.7375  562.513   12.114 -8.036743 15.54220 
1 1 1    9    1   13 o  225.535   2.7023  508.419   12.054  512.297   18.507  505.562   15.886  226.273   4.0895  224.798   3.5333 1.475327 5.404521 
1 1 1    9    1   14 o  219.143   2.6373  481.586   11.494  491.704   15.545  469.385   17.071  221.694   3.5061  216.591   3.9408 5.102692 5.274688 
1 1 1    9    1   15 o  417.475   4.5065  1745.49   37.627  1748.40   53.302  1742.61   53.124  417.820   6.3785  417.129   6.3678 0.6910706 9.012997 
1 1 1    9    1   16 o  387.545   4.1923  1504.20   32.493  1498.86   45.777  1509.61   46.130  386.854   5.9165  388.236   5.9410 -1.382324 8.384571 
1 1 1    9    1   17 f  273.448   3.4817  748.469   19.036  758.866   27.294  738.622   26.563  275.294   4.9573  271.602   4.8901 3.692078 6.963319 
1 1 1    9    1   18 o  280.883   4.0139  778.714   21.670  749.388   26.897  832.965   36.583  273.534   4.9166  288.233   6.3460 -14.69891 8.027748 
1 1 1    9    1   19 o  174.085   2.2247  303.613   7.6641  301.008   11.694  305.575   10.147  173.419   3.3715  174.750   2.9034 -1.330414 4.449374 
1 1 1    9    1   20 o  198.667   2.6363  394.823   10.468  384.793   14.492  405.767   15.138  196.033   3.6962  201.301   3.7600 -5.267105 5.272558 
1 1 1    9    1   21 o   61.471   2.1182   38.259   2.4788   36.386   4.1536   39.295   3.0893   60.279   3.4453   62.663   2.4650 -2.384209 4.236337 
1 1 1    9    1   22 o  217.913   2.6450  473.887   11.365  464.675   14.808  487.089   17.728  215.381   3.4377  220.445   4.0209 -5.064774 5.290088 
1 1 1    9    1   23 o  236.331   2.6399  557.976   12.447  584.817   18.404  535.348   16.898  241.540   3.8097  231.121   3.6556 10.41962 5.279871 
1 1 1    9    1   24 o  118.642   1.7794  140.253   4.1687  136.869   5.4471  145.037   6.4766  116.933   2.3291  120.352   2.6907 -3.418770 3.558764 
1 1 1    9    1   25 o   67.432   1.6787   45.520   2.2639   44.924   3.1861   46.128   3.2175   66.986   2.3782   67.878   2.3700 -0.8920975 3.357493 
1 1 1    9    1   26 f  159.187   2.0947  249.656   6.4842  271.912   10.671  236.627   8.1643  164.682   3.2398  153.692   2.6561 10.99048 4.189422 
1 1 1    9    1   27 o   79.524   2.0851   64.554   3.0692   66.591   3.7283   60.271   5.4061   81.544   2.2861   77.503   3.4877 4.040672 4.170144 
1 1 1    9    1   28 o  140.405   1.9513  191.755   5.3050  220.336   8.9077  176.047   6.6038  148.245   3.0044  132.564   2.4908 15.68022 3.902605 
1 1 1    9    1   29 o  104.803   1.6394  109.228   3.4208  118.615   5.1461  101.797   4.5788  108.803   2.3649  100.803   2.2711 8.000168 3.278831 
1 1 1    9    1   30 o   85.445   1.8614   74.265   3.1300   65.544   4.6885   81.278   4.2041   80.829   2.9002   90.060   2.3340 -9.230934 3.722779 
1 1 1    9    1   31 o   52.310   2.6632   27.199   2.4643   28.281   4.8125   26.815   2.8690   52.928   4.5462   51.691   2.7751 1.237251 5.326311 
1 1 1    9    1   32 o  109.352   1.8775  119.787   4.0391  121.614   6.3303  118.533   5.2457  110.015   2.8770  108.689   2.4132 1.325539 3.755084 
1 1 1    9    1   33 o   35.318   3.6866   12.989   2.4764   16.607   3.5703   9.6348   3.4378   40.464   4.4117   30.172   5.9078 10.29228 7.373277 
1 1 1    9    1   34 o   60.168   2.2719   36.332   2.6279   37.489   4.3964   35.689   3.2779   60.825   3.6140   59.511   2.7540 1.313980 4.543728 
1 1 1    9    1   35 o   75.139   1.7311   56.977   2.5989   55.729   3.7328   58.151   3.6205   74.324   2.5112   75.955   2.3833 -1.630989 3.462127 
1 1 1    9    1   36 o   34.155   3.6216   12.791   2.3060   9.0823   3.3572   16.104   3.1728   28.744   6.0322   39.566   4.0095 -10.82158 7.243216 
1 1 1    9    1   37 o   65.758   2.4586   45.727   3.0760   39.624   4.9973   49.450   3.9030   61.812   4.0423   69.704   2.7997 -7.891182 4.917145 
1 1 1    9    1   38 f   29.581   7.0493   11.382   4.9433   11.651   7.0788   11.127   6.9062   29.855   10.031   29.306   9.9074 0.5497341 14.09852 
1 1 1    9    1   39 o   77.866   5.8144   0.0000   0.0000  ?   ?    67.271   9.0548  ?   ?    77.866   5.8144      ?      ? 
1 1 1    9    2    0 o  162.757   2.6239  265.340   8.5284  262.395   11.884  268.468   12.246  161.827   3.6761  163.686   3.7450 0.000000 0.000000 
1 1 1    9    2    1 o  242.348   2.8583  589.259   13.762  600.301   18.527  575.667   20.556  244.902   3.7826  239.794   4.2862 5.107925 5.716642 
1 1 1    9    2    2 o  278.341   3.2668  775.569   17.991  774.349   23.760  777.209   27.544  278.112   4.2717  278.571   4.9438 -0.4590454 6.533651 
1 1 1    9    2    3 o  156.077   1.7912  243.305   5.5848  251.541   8.1412  235.985   7.6757  158.567   2.5671  153.587   2.4988 4.979813 3.582477 
1 1 1    9    2    4 o  145.198   1.6906  210.882   4.9092  212.972   6.9924  208.851   6.8939  145.907   2.3962  144.489   2.3856 1.418289 3.381250 
1 1 1    9    2    5 o  143.745   1.6796  206.454   4.8245  200.867   6.6581  212.631   7.0005  141.700   2.3494  145.789   2.4009 -4.088821 3.359132 
1 1 1    9    2    6 o  177.963   2.0029  316.709   7.1260  311.085   9.9109  322.729   10.253  176.329   2.8103  179.598   2.8545 -3.268311 4.005740 
1 1 1    9    2    7 o  123.915   1.5190  153.388   3.7609  149.173   5.1847  158.069   5.4638  122.121   2.1228  125.709   2.1732 -3.588211 3.037914 
1 1 1    9    2    8 o   94.029   1.5252   88.339   2.8667   85.624   3.9728   91.289   4.1406   92.524   2.1469   95.535   2.1671 -3.011482 3.050458 
1 1 1    9    2    9 o  199.924   2.7257  399.529   10.263  398.755   12.548  401.091   17.835  199.651   3.1425  200.197   4.4544 -0.5458832 5.451317 
1 1 1    9    2   10 o  370.298   4.0033  1372.32   29.640  1353.47   41.342  1392.27   42.517  367.684   5.6219  372.911   5.7008 -5.226868 8.006519 
1 1 1    9    2   11 o  468.042   5.4418  2193.23   50.352  2208.15   77.423  2182.30   66.284  469.348   8.2480  466.736   7.1008 2.611420 10.88351 
1 1 1    9    2   12 o  219.827   2.8325  483.186   12.447  474.441   17.276  492.624   17.947  217.761   3.9668  221.892   4.0442 -4.131378 5.664908 
1 1 1    9    2   13 o  201.416   2.2716  405.722   9.1487  400.875   12.776  410.821   13.106  200.182   3.1912  202.649   3.2337 -2.467072 4.543204 
1 1 1    9    2   14 o  230.636   2.5646  531.708   11.822  545.004   17.095  519.520   16.367  233.396   3.6622  227.876   3.5912 5.520020 5.129211 
1 1 1    9    2   15 o  502.510   6.2680  2495.14   62.266  2774.41   97.387  2302.03   80.981  525.874   9.2595  479.147   8.4506 46.72702 12.53597 
1 1 1    9    2   16 o  241.717   2.6852  584.648   12.981  585.826   18.386  583.478   18.330  241.960   3.7994  241.475   3.7954 0.4850464 5.370378 
1 1 1    9    2   17 f  206.946   2.7247  428.123   11.266  439.272   16.368  418.083   15.532  209.501   3.9063  204.390   3.7995 5.110809 5.449360 
1 1 1    9    2   18 o  282.866   3.5896  800.782   20.292  819.349   29.383  783.853   28.058  285.992   5.1371  279.740   5.0150 6.251892 7.179123 
1 1 1    9    2   19 o  218.070   2.4624  475.320   10.727  489.392   15.631  462.790   14.749  221.114   3.5345  215.027   3.4295 6.087280 4.924860 
1 1 1    9    2   20 o  236.433   3.0606  559.916   14.471  553.112   20.261  567.002   20.675  234.968   4.3114  237.897   4.3454 -2.928574 6.121276 
1 1 1    9    2   21 o  156.476   2.0323  245.602   6.3201  240.307   9.4297  249.920   8.5159  154.933   3.0432  158.020   2.6946 -3.087433 4.064680 
1 1 1    9    2   22 o  226.410   2.9190  513.426   13.208  525.282   19.115  502.594   18.272  228.902   4.1754  223.917   4.0801 4.985153 5.837927 
1 1 1    9    2   23 o   81.713   1.5718   66.412   2.5597   71.904   3.8193   61.932   3.4490   84.760   2.2530   78.666   2.1922 6.094833 3.143522 
1 1 1    9    2   24 o  126.359   1.8154  158.708   4.5197  153.479   5.8625  166.370   7.0965  123.823   2.3673  128.895   2.7528 -5.071999 3.630724 
1 1 1    9    2   25 o   43.512   2.4353   18.843   2.1083   17.709   2.8133   20.296   3.1842   42.032   3.3466   44.992   3.5387 -2.960011 4.870541 
1 1 1    9    2   26 o  111.637   1.6384  123.922   3.6452  113.113   4.9218  137.055   5.4251  106.283   2.3154  116.992   2.3186 -10.70843 3.276730 
1 1 1    9    2   27 o  256.659   3.0900  663.956   15.780  680.886   21.421  643.866   23.334  260.323   4.1143  252.995   4.6115 7.328293 6.180086 
1 1 1    9    2   28 o  113.481   1.6724  128.630   3.7892  135.083   5.5609  123.037   5.1771  116.129   2.3943  110.834   2.3355 5.294312 3.344710 
1 1 1    9    2   29 o   89.099   1.7529   79.699   3.1105   88.861   4.4272   70.769   4.3711   94.174   2.3505   84.024   2.6011 10.15031 3.505833 
1 1 1    9    2   30 o   98.280   1.8327   96.540   3.5410   98.467   5.5687   95.233   4.5879   99.078   2.8103   97.482   2.3532 1.595993 3.665396 
1 1 1    9    2   31 o   57.175   2.5947   32.329   2.5206   33.973   5.2430   31.835   2.8746   58.012   4.5189   56.338   2.5512 1.674385 5.189318 
1 1 1    9    2   32 o   97.939   1.7363   96.387   3.3966   92.575   4.8618  100.021   4.7473   96.034   2.5313   99.844   2.3774 -3.809692 3.472637 
1 1 1    9    2   33 o   66.916   2.2701   45.890   2.8822   47.730   3.5934   42.573   4.8260   68.914   2.6072   64.918   3.7170 3.996170 4.540193 
1 1 1    9    2   34 o   15.592   4.2663   1.2187   2.0695  -1.3238   3.1009   3.2609   2.7791   12.837   5.7713   18.348   6.2848 -5.511410 8.532694 
1 1 1    9    2   35 o   72.933   1.8699   53.157   2.7085   49.167   3.5819   58.484   4.1391   69.793   2.5661   76.074   2.7204 -6.281578 3.739733 
1 1 1    9    2   36 o   13.748   4.2552  -0.3212   2.2247  -0.2924   3.0990  -0.3519   3.1957   13.674   5.9786   13.821   6.0568 -0.1469717 8.510430 
1 1 1    9    2   37 o   34.830   4.0403   13.476   2.6312   11.993   4.1967   14.437   3.3774   32.537   6.6786   37.123   4.5489 -4.586006 8.080585 
1 1 1    9    2   38 o   39.750   6.2301   19.576   4.8242   19.420   6.9573   19.721   6.6952   39.414   9.0174   40.087   8.5990 -0.6732330 12.46017 
1 1 1    9    2   39 o   25.997   9.7913   0.0000   0.0000  ?   ?    8.7542   6.9254  ?   ?    25.997   9.7913      ?      ? 
1 1 1    9    3    0 o  161.185   3.2189  259.659   9.7029  263.266   17.067  257.937   11.794  161.926   5.2824  160.443   3.6798 0.000000 0.000000 
1 1 1    9    3    1 o  106.242   1.6175  112.910   3.4368  112.912   4.8837  112.909   4.8373  106.242   2.2984  106.241   2.2766 0.1091003E-02 3.235018 
1 1 1    9    3    2 o  189.592   2.2850  359.699   8.5704  359.733   11.318  359.653   13.122  189.612   2.9845  189.572   3.4609 0.3967285E-01 4.570016 
1 1 1    9    3    3 o  348.274   4.0639  1215.42   28.004  1214.24   36.992  1217.01   42.862  348.132   5.3129  348.416   6.1509 -0.2840271 8.127811 
1 1 1    9    3    4 o  141.762   1.7981  200.830   5.0385  199.603   6.6276  202.510   7.7555  141.254   2.3460  142.269   2.7256 -1.015228 3.596221 
1 1 1    9    3    5 o  273.798   2.9805  749.826   16.308  732.787   22.523  768.601   23.642  270.536   4.1627  277.060   4.2667 -6.523590 5.960929 
1 1 1    9    3    6 o  168.244   1.9083  283.185   6.4213  282.073   9.0504  284.312   9.1120  167.912   2.6950  168.577   2.7026 -0.6647644 3.816697 
1 1 1    9    3    7 o  243.488   2.6648  593.111   12.974  585.262   18.111  601.383   18.593  241.835   3.7445  245.141   3.7924 -3.305771 5.329528 
1 1 1    9    3    8 o  390.624   4.8613  1528.79   37.976  1518.80   53.345  1539.05   54.075  389.333   6.8508  391.914   6.8989 -2.581177 9.722560 
1 1 1    9    3    9 o  131.882   1.7377  174.686   4.5615  183.525   6.2576  164.663   6.6636  135.458   2.3098  128.305   2.5968 7.153107 3.475381 
1 1 1    9    3   10 o  428.778   4.6235  1841.15   39.646  1826.32   55.636  1856.44   56.510  427.026   6.5144  430.529   6.5628 -3.502655 9.247067 
1 1 1    9    3   11 o  164.472   1.9069  270.573   6.2721  270.239   8.8106  270.916   8.9310  164.369   2.6801  164.574   2.7134 -0.2051239 3.813830 
1 1 1    9    3   12 o  220.329   3.9606  495.575   15.622  464.185   29.172  508.197   18.499  215.288   6.7752  225.370   4.1041 -10.08203 7.921244 
1 1 1    9    3   13 o  258.842   2.8493  670.317   14.749  665.354   20.692  675.443   21.028  257.868   4.0121  259.815   4.0468 -1.946411 5.698545 
1 1 1    9    3   14 o  527.687   6.1342  2793.27   64.110  2783.66   97.615  2800.57   85.015  526.787   9.2651  528.586   8.0418 -1.798645 12.26835 
1 1 1    9    3   15 o  180.447   2.4278  325.440   8.7561  334.294   12.665  317.333   12.119  182.794   3.4642  178.099   3.4024 4.695877 4.855621 
1 1 1    9    3   16 o  137.808   1.9468  187.671   5.2233  180.393   6.6061  199.809   8.5316  134.292   2.4596  141.324   3.0185 -7.032089 3.893682 
1 1 1    9    3   17 o  152.492   2.1774  230.355   6.5941  251.675   10.078  214.394   8.7198  158.598   3.1771  146.385   2.9784 12.21236 4.354861 
1 1 1    9    3   18 o  183.916   2.1413  338.279   7.8729  344.349   11.339  332.629   10.940  185.507   3.0562  182.325   3.0001 3.182053 4.282598 
1 1 1    9    3   19 o  136.524   1.7684  186.422   4.8265  188.369   6.9435  184.602   6.7136  137.213   2.5302  135.835   2.4712 1.377502 3.536774 
1 1 1    9    3   20 o  262.563   3.7196  695.173   19.380  656.023   28.790  727.613   26.206  255.712   5.6293  269.414   4.8635 -13.70277 7.439278 
1 1 1    9    3   21 o  103.353   1.5717  106.924   3.2475  104.792   4.6268  108.993   4.5591  102.336   2.2606  104.369   2.1841 -2.033043 3.143384 
1 1 1    9    3   22 o  212.737   2.4015  453.323   10.218  451.165   14.412  455.504   14.488  212.229   3.3955  213.246   3.3971 -1.017731 4.803070 
1 1 1    9    3   23 o   75.494   1.5988   56.923   2.4111   59.455   3.5182   54.681   3.3108   77.073   2.2824   73.915   2.2396 3.157654 3.197643 
1 1 1    9    3   24 f  100.134   1.6948  100.644   3.3820  104.201   4.6424   96.621   4.9370  102.030   2.2750   98.238   2.5128 3.791229 3.389674 
1 1 1    9    3   25 f  121.262   1.8841  147.158   4.5669  144.175   6.3331  150.388   6.5919  119.984   2.6391  122.539   2.6897 -2.554520 3.768223 
1 1 1    9    3   26 o   97.655   1.7440   95.317   3.3789   94.017   4.4883   97.019   5.1334   96.897   2.3160   98.414   2.6081 -1.517090 3.487973 
1 1 1    9    3   27 o   63.350   2.1710   40.321   2.7311   39.522   4.0924   40.962   3.6672   62.773   3.2597   63.928   2.8682 -1.155483 4.341958 
1 1 1    9    3   28 o   98.151   1.7806   94.939   3.3881  102.788   5.6142   90.442   4.2491  101.270   2.7719   95.031   2.2356 6.238617 3.561126 
1 1 1    9    3   29 o   71.376   1.9156   52.728   2.5428   46.386   4.3634   55.990   3.1291   67.983   3.2092   74.768   2.0925 -6.785362 3.831110 
1 1 1    9    3   30 o   84.522   1.8033   68.848   2.8137   78.820   5.2276   64.781   3.3386   88.627   2.9492   80.418   2.0758 8.209137 3.606518 
1 1 1    9    3   31 o   66.414   2.4714   40.484   2.9179   53.046   5.9297   36.470   3.3518   72.548   4.0868   60.281   2.7801 12.26713 4.942766 
1 1 1    9    3   32 o  111.633   1.8112  126.513   3.8685  120.221   6.4087  130.119   4.8522  109.356   2.9302  113.910   2.1298 -4.554565 3.622473 
1 1 1    9    3   33 o   79.573   2.1474   64.344   3.2466   65.713   4.0323   61.821   5.4745   80.876   2.4929   78.270   3.4972 2.606400 4.294724 
1 1 1    9    3   34 o   88.819   1.6964   79.262   3.0111   83.631   4.3383   75.201   4.1826   91.182   2.3789   86.456   2.4189 4.726257 3.392713 
1 1 1    9    3   35 o   39.675   2.6812   16.053   2.1206   17.884   3.0566   14.354   2.9444   41.883   3.6490   37.466   3.9294 4.417374 5.362382 
1 1 1    9    3   36 o   16.499   4.7259   1.4690   2.2986   0.9239   2.8072   2.5782   4.0043   14.489   5.9807   18.509   7.3189 -4.020198 9.451736 
1 1 1    9    3   37 o   44.257   3.4927   20.656   3.0876   21.703   4.5073   19.730   4.2381   45.293   4.9757   43.221   4.9029 2.072857 6.985379 
1 1 1    9    3   38 o   23.899   5.8902   6.8762   3.7294   1.5462   6.8295   9.1409   4.4518   20.265   8.8677   27.532   7.7552 -7.266273 11.78047 
1 1 1    9    3   39 o   68.263   6.0749   0.0000   0.0000  ?   ?    52.174   8.2938  ?   ?    68.263   6.0749      ?      ? 
1 1 1    9    4    0 o  315.099   5.9280  1001.04   35.337  985.411   60.314  1009.22   43.604  312.988   9.6554  317.211   6.8802 0.000000 0.000000 
1 1 1    9    4    1 o  176.188   2.2956  310.638   8.0889  310.422   11.436  310.854   11.443  176.126   3.2464  176.249   3.2464 -0.1223602 4.591103 
1 1 1    9    4    2 o  134.413   1.5928  180.497   4.2780  175.489   5.8992  186.051   6.2129  132.450   2.2270  136.377   2.2779 -3.926712 3.185595 
1 1 1    9    4    3 o  294.837   3.4611  867.228   20.089  851.398   26.082  890.316   31.499  291.584   4.4724  298.091   5.2834 -6.507477 6.922240 
1 1 1    9    4    4 o  136.357   1.7421  186.043   4.7030  186.222   6.2258  185.805   7.1774  136.438   2.2815  136.277   2.6334 0.1613007 3.484286 
1 1 1    9    4    5 o  291.767   3.4205  852.473   19.752  851.719   26.111  853.481   30.199  291.649   4.4765  291.886   5.1732 -0.2367554 6.841094 
1 1 1    9    4    6 o  387.831   4.1802  1506.84   32.420  1492.26   45.410  1521.99   46.301  385.922   5.8833  389.740   5.9400 -3.817963 8.360424 
1 1 1    9    4    7 o  244.560   2.8949  596.686   13.965  587.521   18.230  609.702   21.725  242.309   3.7618  246.811   4.4012 -4.501724 5.789815 
1 1 1    9    4    8 o  366.453   4.2707  1344.07   30.955  1349.88   47.478  1339.77   40.826  367.103   6.4665  365.803   5.5803 1.300018 8.541389 
1 1 1    9    4    9 o  374.053   4.3607  1400.51   32.267  1397.11   42.578  1405.09   49.455  373.557   5.6990  374.548   6.6020 -0.9904785 8.721481 
1 1 1    9    4   10 o  469.105   5.0446  2204.63   47.329  2203.62   66.897  2205.65   66.971  468.998   7.1319  469.213   7.1365 -0.2151489 10.08927 
1 1 1    9    4   11 o  120.401   1.8619  144.359   4.2733  147.099   7.2698  142.913   5.2823  121.266   2.9974  119.536   2.2095 1.729576 3.723784 
1 1 1    9    4   12 o  378.771   5.2922  1436.68   39.242  1440.70   62.267  1434.04   50.542  379.137   8.2117  378.405   6.6783 0.7324829 10.58447 
1 1 1    9    4   13 o  451.016   4.8606  2037.69   43.844  2044.31   62.184  2031.15   61.826  451.743   6.8826  450.289   6.8652 1.453979 9.721163 
1 1 1    9    4   14 o  216.698   2.4351  469.704   10.552  465.231   14.780  474.355   15.071  215.646   3.4269  217.750   3.4606 -2.103531 4.870232 
1 1 1    9    4   15 o  132.266   1.8475  174.855   4.8293  174.106   6.3524  175.880   7.4338  131.934   2.4074  132.599   2.8031 -0.6651917 3.695019 
1 1 1    9    4   16 o  199.381   2.2798  397.560   9.0877  391.993   12.649  403.500   13.065  197.939   3.1951  200.822   3.2529 -2.882248 4.559636 
1 1 1    9    4   17 o  349.484   4.9083  1223.26   33.551  1217.38   43.108  1232.30   53.433  348.521   6.1845  350.447   7.6236 -1.926666 9.816658 
1 1 1    9    4   18 o  157.754   1.9169  248.906   6.0451  251.746   8.7018  246.258   8.4041  158.622   2.7429  156.886   2.6784 1.736313 3.833744 
1 1 1    9    4   19 o  203.934   2.3224  414.768   9.4462  435.395   14.002  397.540   12.797  208.567   3.3568  199.302   3.2104 9.265366 4.644848 
1 1 1    9    4   20 o  165.228   2.5294  273.628   8.2216  272.013   12.822  274.755   10.714  164.793   3.8903  165.663   3.2337 -0.8705597 5.058790 
1 1 1    9    4   21 o  205.972   2.5302  424.383   10.305  421.285   13.565  428.609   15.846  205.109   3.3068  206.835   3.8305 -1.725845 5.060417 
1 1 1    9    4   22 o  117.430   1.6194  137.711   3.7963  142.621   5.5746  133.464   5.1842  119.376   2.3349  115.484   2.2445 3.892303 3.238771 
1 1 1    9    4   23 o   81.191   1.6533   66.037   2.6801   66.995   3.6999   64.980   3.8875   81.814   2.2612   80.569   2.4125 1.244865 3.306525 
1 1 1    9    4   24 o  155.532   2.0484  241.269   6.2882  236.211   8.2113  248.441   9.7780  153.587   2.6732  157.476   3.1046 -3.888702 4.096882 
1 1 1    9    4   25 o  146.480   2.1076  214.861   6.1728  209.676   8.6135  220.335   8.8506  144.664   2.9771  148.295   2.9841 -3.630829 4.215210 
1 1 1    9    4   26 o   86.422   1.5807   74.412   2.7246   79.900   4.0402   69.834   3.6898   89.329   2.2614   83.515   2.2091 5.813805 3.161326 
1 1 1    9    4   27 o   87.561   2.0739   76.838   3.5317   76.922   5.7045   76.786   4.4972   87.575   3.2569   87.546   2.5685 0.2826691E-01 4.147851 
1 1 1    9    4   28 o  110.499   2.0148  125.680   4.2808  109.041   6.8162  136.517   5.5011  104.256   3.2690  116.743   2.3561 -12.48761 4.029544 
1 1 1    9    4   29 o   49.964   2.4022   24.623   2.1947   26.160   4.0808   23.997   2.6033   51.002   4.0006   48.925   2.6605 2.076488 4.804448 
1 1 1    9    4   30 o  103.406   1.8254  107.899   3.7088  103.407   5.7474  111.105   4.8549  101.521   2.8306  105.291   2.3055 -3.769485 3.650703 
1 1 1    9    4   31 o  102.039   2.1602  104.497   4.0581  104.819   7.3533  104.357   4.8662  102.062   3.6023  102.015   2.3851 0.4705048E-01 4.320343 
1 1 1    9    4   32 o   58.871   2.1862   32.879   2.3815   40.162   4.4574   29.970   2.8174   63.117   3.5311   54.626   2.5788 8.490986 4.372497 
1 1 1    9    4   33 o   44.659   2.7756   20.296   2.4631   18.013   3.5290   22.465   3.4395   42.159   4.1853   47.158   3.6468 -4.998592 5.551180 
1 1 1    9    4   34 o   52.305   2.3312   27.515   2.4232   26.351   3.2224   29.031   3.6760   51.063   3.1553   53.547   3.4325 -2.483124 4.662405 
1 1 1    9    4   35 o   81.765   1.6995   67.431   2.7791   68.460   3.9504   66.423   3.9104   82.384   2.3975   81.146   2.4095 1.238319 3.399077 
1 1 1    9    4   36 o   53.462   2.4443   29.225   2.6120   29.452   3.7639   29.014   3.6278   53.644   3.5083   53.280   3.4045 0.3642044 4.888580 
1 1 1    9    4   37 o   34.800   5.1337   13.572   2.5627   14.183   6.6824   13.467   2.7749   33.532   9.5196   36.068   3.8468 -2.535343 10.26740 
1 1 1    9    4   38 o   31.307   5.7153   0.0000   0.0000  ?   ?    10.950   3.4458  ?   ?    31.307   5.7153      ?      ? 
1 1 1    9    4   39 o   38.124   9.1446   0.0000   0.0000  ?   ?    18.998   6.8934  ?   ?    38.124   9.1446      ?      ? 
1 1 1    9    4   40 o   38.319   9.8710   0.0000   0.0000  ?   ?    21.019   7.6096  ?   ?    38.319   9.8710      ?      ? 
1 1 1    9    5    0 o  284.133   4.3717  809.533   24.816  808.279   35.020  810.798   35.171  283.913   6.1740  284.353   6.1910 0.000000 0.000000 
1 1 1    9    5    1 o  195.575   2.3555  382.189   9.0929  386.508   14.079  379.098   11.910  196.510   3.5823  194.640   3.0595 1.869247 4.710966 
1 1 1    9    5    2 o  243.652   2.8745  596.075   13.930  576.446   20.626  612.537   18.889  239.936   4.2982  247.367   3.8179 -7.431229 5.749011 
1 1 1    9    5    3 o   92.398   1.4603   85.639   2.6578   83.980   4.1123   86.830   3.4830   91.624   2.2441   93.171   1.8691 -1.546837 2.920574 
1 1 1    9    5    4 o  126.324   1.6804  158.736   4.1622  164.116   6.6211  155.221   5.3519  128.080   2.5848  124.569   2.1482 3.510727 3.360892 
1 1 1    9    5    5 o  213.802   2.5552  458.858   10.878  475.017   14.866  440.233   15.960  217.875   3.4115  209.729   3.8049 8.145935 5.110387 
1 1 1    9    5    6 o  285.822   3.7884  822.584   20.599  832.928   25.550  803.375   34.819  288.466   4.4286  283.177   6.1478 5.289520 7.576849 
1 1 1    9    5    7 o  433.911   6.0303  1891.57   51.404  1871.91   80.423  1905.15   66.839  431.877   9.3109  435.946   7.6660 -4.069489 12.06067 
1 1 1    9    5    8 o  271.804   3.2038  739.753   17.246  736.373   26.261  742.317   22.868  271.243   4.8408  272.365   4.1980 -1.122040 6.407528 
1 1 1    9    5    9 o  402.314   4.6843  1620.85   37.291  1619.16   49.268  1623.13   57.061  402.114   6.1261  402.515   7.0880 -0.4006348 9.368526 
1 1 1    9    5   10 o  636.334   6.8351  4062.49   86.987  4069.73  123.242  4055.31  122.797  636.897   9.6752  635.771   9.6573 1.126038 13.67016 
1 1 1    9    5   11 o  291.988   3.4314  853.819   19.858  848.729   30.130  857.727   26.403  291.203   5.1734  292.773   4.5092 -1.570190 6.862722 
1 1 1    9    5   12 o  216.699   2.8027  469.690   12.144  476.130   17.415  463.595   16.943  218.143   3.9916  215.254   3.9355 2.889084 5.605454 
1 1 1    9    5   13 o  293.209   3.4604  860.059   20.075  863.272   30.750  857.673   26.501  293.667   5.2355  292.750   4.5262 0.9166260 6.920785 
1 1 1    9    5   14 o  227.841   2.5457  519.342   11.600  522.601   16.472  516.135   16.339  228.550   3.6036  227.132   3.5967 1.418015 5.091391 
1 1 1    9    5   15 o  286.113   3.3879  821.989   19.321  862.612   26.695  777.301   27.999  293.574   4.5466  278.652   5.0240 14.92191 6.775814 
1 1 1    9    5   16 o  321.076   3.7843  1034.28   24.111  1047.98   32.262  1016.94   36.286  323.521   4.9861  318.631   5.6941 4.889313 7.568635 
1 1 1    9    5   17 o  284.608   4.0607  808.712   22.513  798.874   28.663  824.553   36.371  282.420   5.0746  286.796   6.3409 -4.376099 8.121491 
1 1 1    9    5   18 o  296.413   3.2441  878.841   19.212  903.844   27.953  856.456   26.449  300.397   4.6526  292.429   4.5222 7.967743 6.488265 
1 1 1    9    5   19 o  225.649   2.5294  508.959   11.401  524.105   16.633  495.538   15.657  228.807   3.6348  222.491   3.5186 6.315460 5.058840 
1 1 1    9    5   20 f  274.025   3.2700  748.761   17.629  731.554   22.831  774.167   27.742  270.201   4.2249  277.849   4.9923 -7.647797 6.540027 
1 1 1    9    5   21 o  168.068   2.1545  283.721   7.1809  275.471   10.797  290.266   9.6161  165.855   3.2549  170.281   2.8236 -4.425751 4.308932 
1 1 1    9    5   22 o   97.384   1.5634   94.926   3.0430   94.320   4.3751   95.495   4.2353   97.081   2.2533   97.686   2.1678 -0.6055145 3.126813 
1 1 1    9    5   23 o  172.924   2.1955  298.372   7.5681  334.895   11.055  266.157   10.382  182.853   3.0229  162.996   3.1849 19.85672 4.391062 
1 1 1    9    5   24 o   90.119   1.9499   81.938   3.3335   83.284   4.1263   79.409   5.6563   91.214   2.2619   89.024   3.1768 2.190514 3.899796 
1 1 1    9    5   25 o  151.027   2.0132  228.294   6.0023  229.792   9.2784  227.216   7.8711  151.432   3.0636  150.623   2.6129 0.8086243 4.026478 
1 1 1    9    5   26 f  169.229   2.1924  287.327   7.3293  285.548   11.264  288.632   9.6524  168.742   3.3375  169.717   2.8437 -0.9747314 4.384709 
1 1 1    9    5   27 o  179.623   2.4613  323.686   8.8360  325.253   12.747  322.238   12.259  180.031   3.5402  179.216   3.4203 0.8154602 4.922538 
1 1 1    9    5   28 f  151.920   2.0007  224.278   5.6528  250.527   10.309  212.992   6.7597  158.019   3.2619  145.821   2.3178 12.19833 4.001496 
1 1 1    9    5   29 o   92.228   1.7682   81.356   3.0177   95.480   5.6091   75.603   3.5799   97.571   2.8743   86.885   2.0601 10.68645 3.536385 
1 1 1    9    5   30 o  102.716   2.1437  106.065   4.3952  108.576   6.0738  103.306   6.3680  104.009   2.9199  101.424   3.1393 2.584534 4.287304 
1 1 1    9    5   31 o  121.028   2.7849  152.849   5.4218  138.763   11.715  156.689   6.1163  117.067   5.0035  124.988   2.4468 -7.920990 5.569705 
1 1 1    9    5   32 o   80.921   2.2788   62.709   2.9853   71.606   6.7714   60.562   3.3260   84.145   4.0237   77.697   2.1404 6.447472 4.557542 
1 1 1    9    5   33 o   42.934   2.9394   17.444   2.2005   21.292   4.5479   16.268   2.5144   45.692   4.9767   40.176   3.1292 5.516125 5.878756 
1 1 1    9    5   34 f   59.496   2.0215   35.720   2.4051   35.178   3.4128   36.255   3.3899   59.041   2.8902   59.950   2.8272 -0.9086876 4.043093 
1 1 1    9    5   35 o   18.864   4.2506   3.3575   2.0839   6.1252   2.8218   0.0371   3.0907   23.654   5.9625   14.073   6.0596 9.581644 8.501206 
1 1 1    9    5   36 o   67.162   2.4078   45.098   3.0572   49.273   5.3657   43.092   3.7201   69.193   3.8774   65.131   2.8558 4.061653 4.815581 
1 1 1    9    5   37 o   48.938   4.3537   24.813   3.2014   28.232   7.8398   24.129   3.5072   49.516   7.9164   48.359   3.6262 1.157112 8.707362 
1 1 1    9    5   38 o   40.686   4.3241   0.0000   0.0000  ?   ?    17.456   3.5186  ?   ?    40.686   4.3241      ?      ? 
1 1 1    9    5   39 o   19.168   8.6528   0.0000   0.0000  ?   ?    0.2777   7.0405  ?   ?    19.168   8.6528      ?      ? 
1 1 1    9    5   40 o   26.629   9.9678   0.0000   0.0000  ?   ?    10.570   7.1556  ?   ?    26.629   9.9678      ?      ? 
1 1 1    9    6    0 o  114.600   2.4866  130.660   5.3389  128.625   6.4889  134.926   9.3937  113.288   2.8680  115.912   4.0630 0.000000 0.000000 
1 1 1    9    6    1 o  154.586   1.7791  238.794   5.4959  232.624   7.5866  245.607   7.9725  152.488   2.4876  156.684   2.5441 -4.195938 3.558218 
1 1 1    9    6    2 f  278.486   3.2714  777.395   18.055  771.068   27.389  782.258   24.011  277.456   4.9357  279.517   4.2950 -2.061005 6.542850 
1 1 1    9    6    3 o   52.578   1.4544   27.592   1.5266   25.314   2.1100   30.094   2.2113   50.306   2.0972   54.851   2.0157 -4.544552 2.908868 
1 1 1    9    6    4 o  319.294   3.7425  1018.91   23.578  1034.29   36.581  1007.99   30.839  321.311   5.6925  317.278   4.8599 4.032928 7.484913 
1 1 1    9    6    5 o  168.494   2.0684  283.741   6.8965  282.120   9.1021  285.925   10.567  167.934   2.7100  169.053   3.1254 -1.118576 4.136743 
1 1 1    9    6    6 o  369.195   4.8689  1371.69   34.128  1384.83   42.205  1346.88   58.007  371.879   5.6746  366.511   7.9134 5.367737 9.737700 
1 1 1    9    6    7 o  155.125   2.3280  241.149   7.0793  238.640   11.151  242.842   9.1626  154.441   3.6101  155.808   2.9403 -1.366791 4.656041 
1 1 1    9    6    8 o  233.978   2.5758  547.711   12.053  545.361   16.997  550.087   17.095  233.473   3.6401  234.483   3.6453 -1.009186 5.151565 
1 1 1    9    6    9 f  454.977   5.6637  2074.51   51.531  2056.04   72.219  2093.67   73.552  452.919   7.9726  457.034   8.0466 -4.115509 11.32745 
1 1 1    9    6   10 f  279.247   3.2915  778.454   18.141  791.926   28.137  768.870   23.731  281.294   5.0013  277.200   4.2805 4.093903 6.583025 
1 1 1    9    6   11 f  272.313   3.2222  739.542   17.289  727.797   22.509  756.445   27.002  269.699   4.1729  274.926   4.9108 -5.226227 6.444307 
1 1 1    9    6   12 o  221.634   2.6749  492.623   11.773  481.310   17.622  501.745   15.823  219.322   4.0174  223.945   3.5327 -4.622696 5.349726 
1 1 1    9    6   13 o  238.087   2.8600  565.984   13.435  574.476   20.848  559.952   17.571  239.600   4.3505  236.574   3.7136 3.026276 5.719966 
1 1 1    9    6   14 o  399.333   4.3119  1596.94   34.438  1599.10   48.759  1594.80   48.646  399.602   6.1010  399.064   6.0950 0.5375671 8.623833 
1 1 1    9    6   15 f   97.512   1.6076   95.045   3.1335   97.016   4.5199   93.221   4.3480   98.485   2.2947   96.540   2.2519 1.945213 3.215127 
1 1 1    9    6   16 o  177.748   2.5171  316.610   8.5291  317.647   10.578  314.681   14.419  178.184   2.9683  177.313   4.0660 0.8710938 5.034247 
1 1 1    9    6   17 o  353.486   4.1499  1249.40   28.944  1270.11   44.924  1234.70   37.846  355.922   6.3110  351.050   5.3904 4.872498 8.299703 
1 1 1    9    6   18 o  156.815   2.0550  245.125   6.3348  251.111   9.9748  241.079   8.2009  158.404   3.1485  155.225   2.6416 3.178726 4.109917 
1 1 1    9    6   19 f  177.121   2.3889  311.451   8.4106  292.053   11.170  336.846   12.781  170.811   3.2697  183.431   3.4838 -12.61945 4.777853 
1 1 1    9    6   20 o  311.725   3.6658  974.506   22.809  1059.56   32.654  893.470   31.874  325.034   5.0232  298.417   5.3404 26.61707 7.331639 
1 1 1    9    6   21 o  138.593   1.9140  190.523   5.1831  200.320   8.3603  184.406   6.6057  141.447   2.9553  135.740   2.4332 5.707977 3.828082 
1 1 1    9    6   22 o  145.425   1.9467  212.105   5.6269  215.181   7.5787  208.327   8.3996  146.613   2.5846  144.238   2.9117 2.374390 3.893356 
1 1 1    9    6   23 o  148.499   1.8416  220.481   5.4630  226.789   7.9621  214.870   7.5093  150.500   2.6452  146.497   2.5630 4.002289 3.683204 
1 1 1    9    6   24 o  104.842   1.5680  108.868   3.2623  119.116   5.0062  101.304   4.3010  109.081   2.2947  100.603   2.1376 8.478378 3.136087 
1 1 1    9    6   25 o  200.737   2.4903  403.894   9.8733  405.571   15.224  402.677   12.971  201.051   3.7861  200.423   3.2359 0.6282349 4.980511 
1 1 1    9    6   26 o  157.139   2.3509  244.774   6.8644  255.378   12.351  240.034   8.2571  159.492   3.8719  154.786   2.6673 4.706177 4.701728 
1 1 1    9    6   27 o   98.593   1.7868   95.371   3.3852  104.485   5.7462   90.526   4.1893  102.105   2.8139   95.081   2.2030 7.024178 3.573679 
1 1 1    9    6   28 o   74.260   1.9766   53.782   2.8449   61.256   4.7588   49.625   3.5489   78.148   3.0447   70.372   2.5215 7.775917 3.953253 
1 1 1    9    6   29 o   48.652   2.5364   23.772   2.2711   23.795   4.1156   23.762   2.7233   48.626   4.2319   48.679   2.7972 -0.5293655E-01 5.072772 
1 1 1    9    6   30 o  105.129   1.9810  110.354   4.1356  115.396   6.2894  106.513   5.4892  107.216   2.9331  103.042   2.6636 4.174339 3.961992 
1 1 1    9    6   31 f   81.310   1.8242   67.958   2.8205   60.800   4.6522   72.119   3.5466   77.793   2.9901   84.826   2.0905 -7.033028 3.648415 
1 1 1    9    6   32 o   67.828   2.3876   43.982   2.6191   50.573   5.9573   42.403   2.9161   70.659   4.2155   64.998   2.2432 5.660469 4.775200 
1 1 1    9    6   33 o   54.500   2.2376   29.525   2.2714   31.153   4.0772   28.793   2.7351   55.492   3.6737   53.508   2.5558 1.984020 4.475244 
1 1 1    9    6   34 o   24.469   4.6098   6.5508   2.3158   7.4753   3.1590   5.4768   3.4049   26.286   6.1180   22.651   6.8972 3.635515 9.219577 
1 1 1    9    6   35 o   70.344   2.4346   48.165   3.2222   57.098   5.8028   44.182   3.8744   74.670   3.8856   66.018   2.9344 8.651825 4.869136 
1 1 1    9    6   36 o   26.660   4.9706   7.4873   2.5088   9.8166   4.6476   6.5295   2.9802   29.102   7.8174   24.218   6.1415 4.884199 9.941291 
1 1 1    9    6   37 o   49.165   4.8268   27.845   3.3163   25.706   7.9741   28.293   3.6467   45.912   9.0052   52.419   3.4784 -6.507420 9.653614 
1 1 1    9    6   38 o   75.989   2.9426   0.0000   0.0000  ?   ?    59.262   4.4721  ?   ?    75.989   2.9426      ?      ? 
1 1 1    9    6   39 o   23.657   9.5263   0.0000   0.0000  ?   ?    6.6440   6.9254  ?   ?    23.657   9.5263      ?      ? 
1 1 1    9    6   40 o   26.887   10.172   0.0000   0.0000  ?   ?    11.363   7.5009  ?   ?    26.887   10.172      ?      ? 
1 1 1    9    7    0 o  338.545   6.3404  1163.84   41.089  1197.76   51.691  1105.63   67.719  345.560   7.4872  331.530   10.235 0.000000 0.000000 
1 1 1    9    7    1 o  101.242   1.5986  102.500   3.2364  104.325   4.6262  100.750   4.5294  102.125   2.2650  100.359   2.2566 1.765297 3.197229 
1 1 1    9    7    2 o  350.792   4.0995  1231.42   28.415  1241.86   43.795  1223.82   37.342  352.026   6.2204  349.557   5.3413 2.468536 8.199007 
1 1 1    9    7    3 o   58.728   1.3704   34.458   1.6069   33.865   2.2022   35.133   2.3500   58.188   1.8923   59.267   1.9826 -1.078861 2.740702 
1 1 1    9    7    4 o  218.672   2.4111  478.434   10.545  477.715   14.926  479.150   14.900  218.508   3.4154  218.837   3.4043 -0.3282776 4.822280 
1 1 1    9    7    5 o  279.566   3.2779  783.871   18.210  797.208   24.520  767.468   27.193  282.238   4.3438  276.893   4.9103 5.344727 6.555884 
1 1 1    9    7    6 o  331.675   3.8734  1100.98   25.427  1103.87   38.887  1098.81   33.607  332.029   5.8559  331.321   5.0717 0.7078552 7.746834 
1 1 1    9    7    7 o  314.040   3.9285  987.313   24.674  985.441   34.804  989.205   34.986  313.742   5.5465  314.339   5.5650 -0.5975342 7.857068 
1 1 1    9    7    8 o  128.569   1.5888  165.296   4.0850  167.442   5.8329  163.231   5.7228  129.387   2.2541  127.750   2.2399 1.637253 3.177695 
1 1 1    9    7    9 o  191.210   2.3412  365.508   8.8463  364.197   11.635  367.304   13.619  190.809   3.0489  191.610   3.5538 -0.8012085 4.682464 
1 1 1    9    7   10 o  368.340   4.2986  1357.39   31.311  1364.91   48.076  1351.86   41.263  369.192   6.5109  367.488   5.6142 1.704254 8.597164 
1 1 1    9    7   11 o  180.426   2.4055  325.670   8.6801  325.272   12.310  326.065   12.241  180.316   3.4134  180.536   3.3903 -0.2201385 4.810989 
1 1 1    9    7   12 o  180.919   2.6249  317.959   8.5608  349.434   16.440  306.248   10.028  186.865   4.3988  174.973   2.8655 11.89201 5.249828 
1 1 1    9    7   13 o  203.817   2.3136  415.516   9.4300  419.355   13.459  411.814   13.216  204.741   3.2868  202.893   3.2570 1.848618 4.627227 
1 1 1    9    7   14 o  247.616   3.3690  610.043   15.598  624.015   27.616  603.498   18.901  249.646   5.5311  245.587   3.8481 4.058472 6.737992 
1 1 1    9    7   15 o  330.912   3.8949  1090.42   25.328  1129.46   40.022  1064.34   32.713  335.782   5.9595  326.041   5.0167 9.740417 7.789866 
1 1 1    9    7   16 o  171.940   2.0364  295.314   6.9942  304.735   10.201  286.955   9.6083  174.523   2.9225  169.357   2.8367 5.165588 4.072824 
1 1 1    9    7   17 o  135.333   2.2680  182.616   5.9983  180.202   7.6787  186.395   9.6076  134.200   2.8609  136.467   3.5201 -2.266418 4.536090 
1 1 1    9    7   18 o  184.870   2.1472  341.277   7.9242  353.603   11.639  330.628   10.819  187.972   3.0960  181.768   2.9760 6.203796 4.294392 
1 1 1    9    7   19 o   94.077   1.8437   88.257   3.4522   91.585   5.1813   85.600   4.6293   95.664   2.7081   92.490   2.5026 3.173447 3.687396 
1 1 1    9    7   20 o  123.092   1.7908  151.204   4.3664  148.617   5.7648  154.684   6.6874  121.867   2.3652  124.317   2.6897 -2.449776 3.581689 
1 1 1    9    7   21 o  143.619   1.7871  206.140   5.1258  211.986   7.4923  200.997   7.0280  145.527   2.5742  141.710   2.4797 3.817245 3.574278 
1 1 1    9    7   22 o  134.039   1.7272  179.862   4.6297  178.011   6.5728  181.685   6.5223  133.353   2.4644  134.725   2.4206 -1.371689 3.454382 
1 1 1    9    7   23 o  198.610   2.4479  396.502   9.6891  413.074   13.335  377.970   14.102  203.041   3.2839  194.180   3.6311 8.861633 4.895806 
1 1 1    9    7   24 o   52.080   2.3397   27.052   2.3591   26.664   2.9732   27.712   3.8764   51.593   2.8814   52.567   3.6871 -0.9742279 4.679393 
1 1 1    9    7   25 o   68.314   1.8396   46.694   2.4345   46.953   3.9765   46.539   3.0790   68.451   2.9046   68.177   2.2581 0.2746201 3.679131 
1 1 1    9    7   26 o   64.198   2.8662   38.583   2.5099   45.376   7.1108   37.616   2.6826   67.104   5.2984   61.292   2.1883 5.812168 5.732492 
1 1 1    9    7   27 o   93.240   1.7457   82.732   2.9560   97.509   5.6871   77.262   3.4600   98.630   2.8831   87.850   1.9693 10.77975 3.491436 
1 1 1    9    7   28 o  109.712   1.8552  121.382   3.9902  116.810   6.2355  124.553   5.1927  107.924   2.8888  111.500   2.3286 -3.575653 3.710449 
1 1 1    9    7   29 o   75.700   1.9376   56.082   2.7093   61.049   4.9762   53.989   3.2300   77.989   3.1903   73.412   2.1999 4.576500 3.875285 
1 1 1    9    7   30 o   95.738   2.0014   91.925   3.8267   93.183   5.5797   90.809   5.2580   96.348   2.8956   95.128   2.7637 1.219276 4.002805 
1 1 1    9    7   31 o   78.632   1.8461   61.835   2.7197   62.693   4.7849   61.426   3.3055   78.983   3.0291   78.281   2.1113 0.7023163 3.692286 
1 1 1    9    7   32 o  113.123   2.7626  132.126   4.4596  125.462   11.338  133.345   4.8506  110.958   5.1090  115.289   2.1037 -4.331276 5.525140 
1 1 1    9    7   33 o   51.033   2.3689   25.416   2.1890   28.462   4.1848   24.268   2.5684   52.962   3.9508   49.105   2.6152 3.857124 4.737891 
1 1 1    9    7   34 o   42.516   3.4236   18.171   2.8196   20.313   4.7042   16.970   3.5225   44.306   5.3088   40.727   4.3245 3.579113 6.847288 
1 1 1    9    7   35 o   44.901   3.1058   19.603   2.4373   23.340   4.9826   18.427   2.7945   47.249   5.2727   42.553   3.2835 4.695484 6.211521 
1 1 1    9    7   36 o   26.680   4.6062   8.3553   2.3082   6.3292   4.5142   9.0726   2.6859   23.849   8.0100   29.512   4.5506 -5.663189 9.212355 
1 1 1    9    7   37 o   68.220   2.9973   0.0000   0.0000  ?   ?    47.585   4.0896  ?   ?    68.220   2.9973      ?      ? 
1 1 1    9    7   38 o   18.075   6.8207   0.0000   0.0000  ?   ?    3.2275   3.3651  ?   ?    18.075   6.8207      ?      ? 
1 1 1    9    7   39 o   18.374   8.2986   0.0000   0.0000  ?   ?    0.3818   6.4841  ?   ?    18.374   8.2986      ?      ? 
1 1 1    9    8    0 o  141.557   2.3780  200.682   6.7196  198.340   9.3119  203.226   9.7064  140.698   3.3132  142.415   3.4121 0.000000 0.000000 
1 1 1    9    8    1 f  411.810   4.4352  1698.69   36.525  1714.50   52.133  1683.45   51.189  413.688   6.3010  409.931   6.2436 3.756683 8.870449 
1 1 1    9    8    2 o  408.353   4.7524  1672.98   38.489  1654.00   58.148  1687.79   51.347  406.234   7.1569  410.471   6.2546 -4.237915 9.504816 
1 1 1    9    8    3 f  151.102   2.2788  229.135   6.7931  232.962   8.9427  223.915   10.445  152.603   2.9300  149.600   3.4910 3.003525 4.557653 
1 1 1    9    8    4 o  196.186   2.6803  385.358   9.9235  385.868   12.168  384.344   17.147  196.398   3.0979  195.973   4.3748 0.4250183 5.360569 
1 1 1    9    8    5 o  516.901   6.0072  2672.88   61.272  2716.53   95.074  2641.87   80.133  520.395   9.1348  513.408   7.8040 6.986450 12.01441 
1 1 1    9    8    6 o  277.261   3.2529  771.434   17.952  745.479   26.467  793.549   24.430  272.918   4.8488  281.604   4.3377 -8.685699 6.505888 
1 1 1    9    8    7 f  324.292   3.5118  1051.44   22.757  1026.48   31.408  1079.03   33.019  320.249   4.9038  328.336   5.0282 -8.087402 7.023528 
1 1 1    9    8    8 o  320.312   3.7541  1024.65   23.728  1012.89   31.031  1041.21   36.819  318.128   4.8771  322.496   5.7085 -4.368408 7.508193 
1 1 1    9    8    9 o  338.836   4.2340  1149.30   28.689  1140.89   40.216  1158.02   40.939  337.575   5.9566  340.096   6.0187 -2.521362 8.467977 
1 1 1    9    8   10 o  373.738   4.0397  1398.37   30.196  1399.13   42.749  1397.61   42.659  373.840   5.7175  373.637   5.7086 0.2026672 8.079493 
1 1 1    9    8   11 o  277.895   3.5112  772.958   19.515  776.330   27.630  769.602   27.565  278.500   4.9606  277.290   4.9705 1.209930 7.022330 
1 1 1    9    8   12 o  290.369   3.1749  843.349   18.430  830.360   25.630  857.259   26.522  288.057   4.4488  292.681   4.5309 -4.624634 6.349822 
1 1 1    9    8   13 o  464.128   4.9980  2158.27   46.393  2151.09   65.403  2165.55   65.819  463.352   7.0576  464.905   7.0787 -1.552521 9.995923 
1 1 1    9    8   14 o  275.690   3.2755  760.622   17.858  761.886   27.393  759.687   23.550  275.870   4.9649  275.511   4.2739 0.3588257 6.551024 
1 1 1    9    8   15 o  280.836   3.5680  786.912   19.981  825.443   29.656  754.881   27.040  287.100   5.1648  274.573   4.9240 12.52750 7.135902 
1 1 1    9    8   16 o   60.776   2.1367   34.429   2.4661   45.231   4.4125   29.522   2.9739   67.231   3.2816   54.322   2.7373 12.90976 4.273355 
1 1 1    9    8   17 o  171.879   2.3404  295.467   8.0387  300.443   11.643  290.935   11.113  173.258   3.3600  170.499   3.2588 2.759109 4.680739 
1 1 1    9    8   18 o  116.286   1.7328  134.500   3.9749  139.968   6.2060  130.697   5.1759  118.273   2.6236  114.298   2.2642 3.975388 3.465551 
1 1 1    9    8   19 o  166.096   2.1415  275.281   6.9951  280.937   10.991  271.430   9.0688  167.510   3.2807  164.681   2.7535 2.829193 4.283067 
1 1 1    9    8   20 o  103.670   1.7038  107.169   3.4987  104.858   4.6150  110.292   5.3651  102.365   2.2542  104.974   2.5554 -2.608971 3.407560 
1 1 1    9    8   21 o  107.531   1.7157  116.118   3.6740  127.809   5.1765  104.251   5.2153  113.008   2.2903  102.053   2.5552 10.95489 3.431414 
1 1 1    9    8   22 o  104.239   1.7503  104.891   3.4771  121.407   6.0742   96.841   4.2406  110.111   2.7582   98.368   2.1555 11.74352 3.500555 
1 1 1    9    8   23 o  146.520   2.2240  215.379   6.1862  216.022   7.6367  214.150   10.550  146.883   2.5996  146.157   3.6093 0.7252655 4.448006 
1 1 1    9    8   24 o  135.692   1.7462  182.933   4.7115  197.307   7.1424  171.860   6.2689  140.368   2.5442  131.015   2.3924 9.353638 3.492347 
1 1 1    9    8   25 o  176.948   2.5214  313.807   7.9054  314.768   15.271  313.456   9.2399  177.001   4.3137  176.894   2.6117 0.1069641 5.042743 
1 1 1    9    8   26 o  153.469   2.3541  223.492   5.9856  259.434   13.211  214.208   6.7143  160.688   4.1107  146.250   2.2955 14.43773 4.708241 
1 1 1    9    8   27 o  107.971   1.8360  117.062   3.8532  115.730   6.2136  117.894   4.9116  107.446   2.8915  108.497   2.2635 -1.051460 3.672075 
1 1 1    9    8   28 f   53.232   2.4101   29.096   2.3153   26.938   4.2507   30.007   2.7607   51.747   4.1072   54.716   2.5228 -2.969631 4.820137 
1 1 1    9    8   29 o   88.700   1.8467   75.080   2.9881   88.189   5.6999   70.111   3.5090   93.739   3.0403   83.660   2.0972 10.07896 3.693431 
1 1 1    9    8   30 o   81.282   1.8646   65.828   2.8143   67.498   5.0491   65.075   3.3897   81.977   3.0796   80.586   2.1032 1.390785 3.729232 
1 1 1    9    8   31 o   67.649   2.0690   45.882   2.6257   46.314   4.6021   45.674   3.1971   67.827   3.3925   67.472   2.3692 0.3548584 4.137905 
1 1 1    9    8   32 o   26.346   4.3803   7.2691   2.0491   7.5141   4.0655   7.1857   2.3725   26.482   7.3955   26.210   4.6961 0.2719860 8.760546 
1 1 1    9    8   33 o   40.071   3.3000   14.318   2.1928   20.398   5.0215   12.885   2.4374   44.456   5.6478   35.687   3.4150 8.768921 6.599987 
1 1 1    9    8   34 f   54.755   2.4759   29.011   2.1302   32.926   5.0103   28.147   2.3535   56.633   4.4235   52.876   2.2255 3.756912 4.951780 
1 1 1    9    8   35 o   55.229   2.6961   32.171   2.6337   29.241   4.9490   33.328   3.1108   53.090   4.6609   57.369   2.7112 -4.278595 5.392111 
1 1 1    9    8   36 o   48.929   2.9031   24.385   2.5375   25.786   4.8774   23.866   2.9713   49.496   4.9271   48.361   3.0719 1.134987 5.806286 
1 1 1    9    8   37 o   10.429   5.0167   0.0000   0.0000  ?   ?   -4.0379   3.0676  ?   ?    10.429   5.0167      ?      ? 
1 1 1    9    8   38 o   53.011   4.1802   0.0000   0.0000  ?   ?    29.686   4.4319  ?   ?    53.011   4.1802      ?      ? 
1 1 1    9    8   39 o   27.585   7.8631   0.0000   0.0000  ?   ?    9.7942   4.5502  ?   ?    27.585   7.8631      ?      ? 
1 1 1    9    9    0 o  414.579   6.3361  1723.82   52.481  1719.12   73.951  1728.59   74.491  414.012   8.9403  415.147   8.9810 0.000000 0.000000 
1 1 1    9    9    1 o  428.035   4.6115  1833.52   39.452  1878.47   57.061  1792.36   54.607  433.050   6.5882  423.021   6.4543 10.02820 9.222991 
1 1 1    9    9    2 o  544.235   6.3118  2975.15   68.154  3005.77   91.080  2936.19  102.738  547.530   8.3173  540.940   9.4963 6.589600 12.62367 
1 1 1    9    9    3 o  375.337   4.6760  1411.00   35.100  1417.44   49.902  1404.70   49.381  376.182   6.6327  374.491   6.5930 1.690826 9.352026 
1 1 1    9    9    4 f  250.113   2.9650  621.218   14.549  649.798   23.157  602.578   18.701  254.816   4.5438  245.410   3.8102 9.405838 5.929906 
1 1 1    9    9    5 o  478.738   5.5505  2303.89   52.944  2200.97   77.242  2395.10   72.711  468.569   8.2423  488.908   7.4361 -20.33908 11.10093 
1 1 1    9    9    6 o  285.702   3.3607  813.344   18.904  836.813   29.645  797.261   24.541  289.141   5.1263  282.262   4.3471 6.878448 6.721375 
1 1 1    9    9    7 o  321.399   4.0274  1032.92   25.866  1062.18   37.532  1006.45   35.697  325.725   5.7612  317.073   5.6292 8.651886 8.054800 
1 1 1    9    9    8 o   79.698   1.6649   63.400   2.6248   62.671   3.4563   64.394   4.0345   79.159   2.1832   80.238   2.5141 -1.078758 3.329702 
1 1 1    9    9    9 o  200.160   2.4364  401.769   9.6875  409.681   13.039  392.021   14.473  202.370   3.2217  197.950   3.6557 4.419937 4.872717 
1 1 1    9    9   10 o  447.980   4.8227  2010.27   43.209  2017.96   61.328  2002.69   60.887  448.830   6.8320  447.131   6.8086 1.698792 9.645395 
1 1 1    9    9   11 o  241.476   2.8960  581.101   13.768  570.446   17.879  596.626   21.581  238.779   3.7438  244.173   4.4193 -5.393463 5.791919 
1 1 1    9    9   12 o  260.188   2.8759  677.178   14.962  668.192   20.879  686.662   21.450  258.415   4.0398  261.960   4.0942 -3.545166 5.751711 
1 1 1    9    9   13 o  189.415   2.1835  358.922   8.2716  359.235   11.741  358.615   11.655  189.496   3.0979  189.333   3.0780 0.1631775 4.367019 
1 1 1    9    9   14 o  287.355   3.1530  826.165   18.114  840.374   26.043  812.847   25.213  289.746   4.4941  284.965   4.4238 4.780457 6.306096 
1 1 1    9    9   15 o  397.380   4.2978  1582.27   34.152  1598.32   48.800  1566.86   47.811  399.350   6.1100  395.409   6.0458 3.940613 8.595517 
1 1 1    9    9   16 o  250.625   3.0048  630.848   15.012  661.737   20.754  596.950   21.741  257.095   4.0362  244.155   4.4524 12.93996 6.009518 
1 1 1    9    9   17 o  169.081   2.3286  285.951   7.8707  291.733   11.342  280.579   10.931  170.727   3.3216  167.434   3.2643 3.293015 4.657138 
1 1 1    9    9   18 o  160.230   2.0783  255.353   6.5505  265.626   10.326  248.436   8.4736  162.898   3.1696  157.561   2.6890 5.336914 4.156538 
1 1 1    9    9   19 o  191.067   2.3840  364.294   8.9568  372.372   14.084  358.808   11.606  192.817   3.6522  189.317   3.0653 3.500153 4.768092 
1 1 1    9    9   20 o  149.478   2.1443  223.689   6.4096  219.084   9.0027  228.423   9.1278  147.917   3.0432  151.038   3.0217 -3.121445 4.288508 
1 1 1    9    9   21 o  204.908   2.3342  418.764   9.5307  441.306   14.227  400.412   12.837  209.879   3.3894  199.938   3.2102 9.941727 4.668305 
1 1 1    9    9   22 o   93.590   1.7238   87.668   3.1230   87.754   5.1054   87.617   3.9478   93.614   2.7268   93.566   2.1096 0.4810333E-01 3.447628 
1 1 1    9    9   23 f   77.080   1.7254   59.156   2.6461   56.468   3.5352   62.579   3.9904   75.103   2.3536   79.056   2.5237 -3.952888 3.450881 
1 1 1    9    9   24 o   75.219   1.7909   57.652   2.4966   53.985   4.3919   59.402   3.0346   73.399   2.9918   77.039   1.9695 -3.639870 3.581880 
1 1 1    9    9   25 o  117.767   2.6656  133.031   4.6188  148.483   11.798  130.235   5.0194  121.484   4.8558  114.049   2.2006 7.434891 5.331170 
1 1 1    9    9   26 o  113.585   1.7631  126.756   3.7105  135.799   6.7536  122.846   4.4407  116.396   2.9011  110.773   2.0044 5.622169 3.526232 
1 1 1    9    9   27 o   90.392   1.7643   78.927   2.9292   89.270   5.4794   74.789   3.4660   94.358   2.9035   86.426   2.0052 7.932030 3.528635 
1 1 1    9    9   28 o   61.373   2.1109   36.922   2.4039   40.090   4.3756   35.552   2.8770   63.182   3.4627   59.564   2.4151 3.618084 4.221714 
1 1 1    9    9   29 o   91.644   1.8621   81.632   3.2520   92.689   5.6624   76.190   3.9725   96.097   2.9462   87.190   2.2780 8.907059 3.724184 
1 1 1    9    9   30 o  104.121   1.7911  105.695   3.4659  116.985   6.3164  100.831   4.1458  107.933   2.9261  100.310   2.0665 7.623055 3.582232 
1 1 1    9    9   31 o   57.183   2.3212   31.437   2.4431   36.773   4.5808   29.316   2.8882   60.350   3.7952   54.015   2.6735 6.334976 4.642307 
1 1 1    9    9   32 f   24.392   4.9792   6.0084   2.1406   6.2510   5.1420   5.9576   2.3542   25.059   8.5488   23.726   5.1076 1.332754 9.958406 
1 1 1    9    9   33 o   53.622   2.5967   28.660   2.1247   29.953   5.0901   28.387   2.3381   54.100   4.7044   53.144   2.1998 0.9560585 5.193306 
1 1 1    9    9   34 o   51.675   2.5888   25.769   2.1101   29.703   4.9529   24.897   2.3323   53.657   4.6154   49.694   2.3467 3.963093 5.177691 
1 1 1    9    9   35 o   59.163   2.7222   35.927   3.0211   36.100   5.2762   35.843   3.6851   58.991   4.4720   59.336   3.1052 -0.3455162 5.444417 
1 1 1    9    9   36 o   37.265   4.2645   15.156   2.9601   15.491   4.9630   14.972   3.6879   36.878   6.9828   37.652   4.8973 -0.7747803 8.528909 
1 1 1    9    9   37 o   42.326   4.9380   0.0000   0.0000  ?   ?    19.104   4.1802  ?   ?    42.326   4.9380      ?      ? 
1 1 1    9    9   38 f   22.089   6.8715   0.0000   0.0000  ?   ?    5.7549   3.3553  ?   ?    22.089   6.8715      ?      ? 
1 1 1    9    9   39 o   37.903   6.1393   0.0000   0.0000  ?   ?    16.451   4.6539  ?   ?    37.903   6.1393      ?      ? 
1 1 1    9   10    0 o  345.642   6.4615  1205.24   42.420  1219.64   52.624  1178.53   71.684  348.808   7.5513  342.476   10.487 0.000000 0.000000 
1 1 1    9   10    1 f  283.681   3.5556  805.390   20.172  798.639   28.300  812.362   28.759  282.473   5.0094  284.888   5.0474 -2.414459 7.111279 
1 1 1    9   10    2 o  257.480   3.2446  662.195   16.685  640.844   22.873  686.475   24.392  253.055   4.5194  261.904   4.6566 -8.848297 6.489132 
1 1 1    9   10    3 o  433.452   7.3967  1896.73   51.584  1868.51  113.952  1904.01   57.850  430.902   13.223  436.003   6.6342 -5.101135 14.79349 
1 1 1    9   10    4 f  530.226   7.0207  2795.29   69.273  2892.40  124.054  2751.28   83.505  536.523   11.561  523.929   7.9691 12.59418 14.04144 
1 1 1    9   10    5 o  423.293   4.9357  1788.15   41.150  1832.61   64.388  1757.45   53.501  427.666   7.5278  418.920   6.3856 8.745789 9.871396 
1 1 1    9   10    6 o  145.007   1.8568  209.969   5.3731  191.202   7.4474  230.343   7.7597  138.259   2.6933  151.754   2.5567 -13.49478 3.713520 
1 1 1    9   10    7 o  403.777   4.6947  1634.78   37.608  1615.92   56.730  1649.55   50.231  401.660   7.0620  405.894   6.1877 -4.234589 9.389327 
1 1 1    9   10    8 o  234.803   2.7941  553.093   13.061  534.405   19.226  569.110   17.800  231.103   4.1596  238.503   3.7315 -7.399902 5.588117 
1 1 1    9   10    9 o  317.048   3.7241  1005.17   23.335  999.420   30.686  1013.05   35.932  315.998   4.8554  318.098   5.6480 -2.099396 7.448143 
1 1 1    9   10   10 o  386.010   4.1702  1490.76   32.175  1523.97   46.486  1460.22   44.579  390.128   5.9578  381.892   5.8366 8.236389 8.340304 
1 1 1    9   10   11 o  470.079   5.4801  2206.24   50.730  2167.85   65.928  2261.95   79.427  465.171   7.0865  474.987   8.3610 -9.815674 10.96014 
1 1 1    9   10   12 o  193.273   2.4122  374.683   9.2441  381.447   12.355  366.078   13.934  195.266   3.1635  191.280   3.6423 3.986984 4.824308 
1 1 1    9   10   13 o  192.443   2.2230  370.425   8.5548  375.915   12.226  365.159   11.975  193.839   3.1537  191.046   3.1339 2.792786 4.446037 
1 1 1    9   10   14 o  304.162   4.0464  934.867   23.552  955.412   29.490  898.685   39.136  308.901   4.7734  299.423   6.5352 9.477325 8.092830 
1 1 1    9   10   15 o  353.103   4.1578  1242.01   28.822  1288.83   45.703  1211.10   37.137  358.524   6.3738  347.682   5.3406 10.84204 8.315514 
1 1 1    9   10   16 o  222.471   2.7083  496.245   11.960  501.865   16.016  489.161   17.983  223.913   3.5764  221.029   4.0680 2.884079 5.416527 
1 1 1    9   10   17 o  137.684   2.1043  188.170   5.4756  194.402   9.5146  185.084   6.6956  139.358   3.4137  136.010   2.4614 3.348114 4.208586 
1 1 1    9   10   18 o  135.633   2.1161  187.629   5.6306  211.164   7.5989  158.974   8.3847  145.259   2.6156  126.007   3.3271 19.25251 4.232139 
1 1 1    9   10   19 o   90.935   1.7120   82.440   3.0244   84.073   4.9217   81.449   3.8335   91.648   2.6851   90.222   2.1245 1.425652 3.423938 
1 1 1    9   10   20 o  243.220   2.9213  594.595   14.135  609.628   19.176  576.705   20.918  246.630   3.8875  239.809   4.3615 6.821487 5.842548 
1 1 1    9   10   21 o  171.889   2.0274  295.883   6.9696  292.987   9.8509  298.786   9.8620  171.046   2.8796  172.733   2.8547 -1.686401 4.054807 
1 1 1    9   10   22 o   77.598   1.8738   59.305   2.8596   65.563   4.5584   55.244   3.6720   80.911   2.8169   74.284   2.4716 6.627319 3.747527 
1 1 1    9   10   23 o  192.759   2.4289  369.025   9.1329  387.844   14.798  357.446   11.607  196.644   3.7626  188.874   3.0727 7.769806 4.857859 
1 1 1    9   10   24 o   52.160   2.9210   28.134   2.2714   26.110   5.4513   28.559   2.4986   50.917   5.3531   53.404   2.3394 -2.487217 5.841957 
1 1 1    9   10   25 o  127.677   2.9779  172.415   6.4495  147.396   12.738  181.040   7.4791  120.947   5.2660  134.408   2.7822 -13.46137 5.955789 
1 1 1    9   10   26 o  126.137   1.8297  157.813   4.3129  163.864   7.6702  155.015   5.2155  127.846   2.9998  124.428   2.0958 3.418823 3.659375 
1 1 1    9   10   27 o  101.705   1.7972  103.711   3.4029  103.542   6.0372  103.790   4.1196  101.604   2.9709  101.807   2.0233 -0.2027664 3.594438 
1 1 1    9   10   28 o   79.498   1.8670   60.574   2.7213   70.324   5.1332   56.762   3.2095   83.718   3.0657   75.279   2.1317 8.438637 3.734042 
1 1 1    9   10   29 o  166.774   2.6384  281.345   8.7406  295.364   11.882  264.814   12.903  171.397   3.4663  162.152   3.9786 9.244843 5.276804 
1 1 1    9   10   30 o  102.339   1.7918  105.740   3.4507  103.139   5.9606  107.051   4.2320  101.327   2.9413  103.352   2.0474 -2.024887 3.583683 
1 1 1    9   10   31 o   74.827   2.9142   54.211   2.6047   59.860   8.4473   53.618   2.7381   76.522   5.5195   73.131   1.8721 3.391747 5.828327 
1 1 1    9   10   32 o   53.095   2.8185   29.875   2.2051   26.647   5.2977   30.551   2.4251   51.031   5.1906   55.158   2.1983 -4.127129 5.636955 
1 1 1    9   10   33 o   65.247   2.3630   45.676   2.4162   38.961   5.3047   47.434   2.7141   61.774   4.2936   68.720   1.9748 -6.945747 4.725951 
1 1 1    9   10   34 o   43.624   3.3971   18.926   2.7742   22.032   5.0239   17.564   3.3275   45.864   5.4770   41.384   4.0204 4.480019 6.794138 
1 1 1    9   10   35 o   52.938   2.8842   27.984   2.8558   31.652   5.1523   26.358   3.4311   55.099   4.6756   50.778   3.3785 4.320732 5.768464 
1 1 1    9   10   36 o   37.914   3.7247   14.437   2.4447   17.253   5.0505   13.576   2.7938   39.631   6.3719   36.197   3.8592 3.434204 7.449427 
1 1 1    9   10   37 o   39.128   5.0654   0.0000   0.0000  ?   ?    16.460   3.9640  ?   ?    39.128   5.0654      ?      ? 
1 1 1    9   10   38 o   28.580   6.1846   0.0000   0.0000  ?   ?    9.4711   3.4351  ?   ?    28.580   6.1846      ?      ? 
1 1 1    9   10   39 o   26.649   7.8201   0.0000   0.0000  ?   ?    9.2312   4.4372  ?   ?    26.649   7.8201      ?      ? 
1 1 1    9   11    0 o  434.485   8.1002  1906.82   66.864  1931.68   82.997  1860.83  112.865  438.855   9.4658  430.116   13.147 0.000000 0.000000 
1 1 1    9   11    1 o  199.816   2.8871  397.261   11.212  408.871   18.264  390.241   14.203  202.132   4.5180  197.500   3.5957 4.632401 5.774179 
1 1 1    9   11    2 o  242.073   3.2699  581.715   14.773  599.504   26.294  573.510   17.858  244.724   5.3721  239.422   3.7294 5.301819 6.539714 
1 1 1    9   11    3 o  255.687   4.6852  633.448   19.712  692.537   43.343  618.039   22.134  262.855   8.2446  248.519   4.4531 14.33563 9.370349 
1 1 1    9   11    4 o  169.699   2.3966  287.772   7.6751  289.040   13.285  287.136   9.4030  169.969   3.9082  169.429   2.7749 0.5391693 4.793150 
1 1 1    9   11    5 o  336.958   3.9428  1138.89   26.378  1116.38   39.561  1156.91   35.393  333.931   5.9236  339.984   5.2051 -6.052399 7.885537 
1 1 1    9   11    6 o  148.734   1.9517  221.716   5.7503  217.969   8.7186  224.602   7.6501  147.616   2.9531  149.851   2.5526 -2.234573 3.903406 
1 1 1    9   11    7 o  548.980   6.3697  3023.53   69.262  3014.92  105.445  3030.06   91.858  548.182   9.6177  549.778   8.3541 -1.596130 12.73931 
1 1 1    9   11    8 o  271.543   3.2207  740.008   17.396  760.068   23.593  716.109   25.751  275.600   4.2803  267.487   4.8135 8.112305 6.441310 
1 1 1    9   11    9 o  241.968   2.6810  585.755   12.974  589.505   18.448  582.085   18.249  242.734   3.8001  241.202   3.7829 1.531876 5.362012 
1 1 1    9   11   10 o  488.689   6.4512  2393.46   59.367  2389.41   72.595  2401.62  103.154  488.318   7.4331  489.060   10.546 -0.7422180 12.90244 
1 1 1    9   11   11 o  280.743   3.5700  787.635   20.021  762.637   27.511  815.782   29.193  276.019   4.9835  285.467   5.1131 -9.447815 7.140014 
1 1 1    9   11   12 o  299.558   3.2763  898.229   19.629  894.541   27.669  901.966   27.850  298.939   4.6279  300.177   4.6389 -1.237549 6.552623 
1 1 1    9   11   13 o  166.727   1.9924  278.074   6.6428  279.578   9.4778  276.621   9.3131  167.170   2.8348  166.284   2.8004 0.8856812 3.984716 
1 1 1    9   11   14 o  121.683   1.7101  147.830   4.1562  153.574   6.0721  142.767   5.7009  123.901   2.4504  119.464   2.3860 4.437599 3.420174 
1 1 1    9   11   15 o  171.805   2.0394  295.296   7.0060  297.882   10.035  292.837   9.7857  172.538   2.9081  171.073   2.8601 1.465347 4.078846 
1 1 1    9   11   16 o  109.723   1.7887  120.606   3.8995  121.836   5.2378  119.078   5.8407  110.354   2.3732  109.091   2.6770 1.263023 3.577475 
1 1 1    9   11   17 o  107.441   1.9809  115.327   4.2219  117.104   6.4151  113.970   5.6074  108.165   2.9654  106.718   2.6272 1.446602 3.961807 
1 1 1    9   11   18 o  130.149   1.8321  169.822   4.7601  176.618   6.6258  162.574   6.8429  132.848   2.4938  127.450   2.6845 5.398483 3.664107 
1 1 1    9   11   19 o   89.786   1.5603   80.730   2.7978   75.466   3.9465   86.049   3.9668   86.839   2.2723   92.732   2.1389 -5.893250 3.120591 
1 1 1    9   11   20 o  179.279   2.2836  316.046   7.9621  298.221   10.020  346.586   13.115  172.574   2.9030  185.983   3.5260 -13.40869 4.567289 
1 1 1    9   11   21 o  129.079   1.7979  161.778   4.3006  180.091   7.8902  154.038   5.1296  134.093   2.9420  124.064   2.0673 10.02901 3.595745 
1 1 1    9   11   22 o   89.883   1.6859   82.044   2.8326   77.559   4.9167   84.272   3.4655   87.999   2.7936   91.767   1.8882 -3.768105 3.371889 
1 1 1    9   11   23 o   82.385   1.7976   66.469   2.7946   72.447   4.9288   63.637   3.3926   85.036   2.8980   79.733   2.1275 5.303627 3.595129 
1 1 1    9   11   24 f  132.192   2.0822  176.164   4.8734  172.911   9.3756  177.368   5.7047  131.283   3.5708  133.102   2.1430 -1.818954 4.164467 
1 1 1    9   11   25 o   95.711   3.0545   85.405   3.4290  100.651   11.555   83.933   3.5907   99.856   5.7859   91.566   1.9607 8.290314 6.109080 
1 1 1    9   11   26 o   61.895   2.1395   37.829   2.3653   39.717   4.5619   37.135   2.7661   62.898   3.6264   60.892   2.2713 2.006271 4.278969 
1 1 1    9   11   27 f   93.923   1.8135   87.064   3.1206   91.804   5.7737   85.108   3.7091   95.659   3.0179   92.188   2.0117 3.471710 3.626903 
1 1 1    9   11   28 o   63.556   2.1153   41.948   2.4079   37.297   4.4263   43.903   2.8697   60.913   3.6332   66.198   2.1675 -5.284927 4.230666 
1 1 1    9   11   29 o  120.622   2.3454  145.725   5.4227  148.036   9.1034  144.454   6.7512  121.275   3.7532  119.970   2.8137 1.305756 4.690805 
1 1 1    9   11   30 o   56.271   2.7155   29.108   2.2865   36.366   5.8606   27.804   2.4833   59.896   4.8923   52.646   2.3584 7.249870 5.431082 
1 1 1    9   11   31 o   46.409   3.1443   20.315   2.4302   24.706   5.3685   19.183   2.7254   49.174   5.4586   43.643   3.1224 5.531002 6.288534 
1 1 1    9   11   32 o   72.749   2.2816   52.720   2.6774   54.735   5.9635   52.212   2.9964   73.392   4.0628   72.105   2.0778 1.286682 4.563267 
1 1 1    9   11   33 o   32.180   4.1293   10.018   1.9616   12.608   4.9155   9.5279   2.1393   33.731   7.4839   30.629   3.4923 3.101915 8.258612 
1 1 1    9   11   34 o   68.588   2.5213   47.139   3.1833   50.340   5.8456   45.790   3.7955   69.949   4.1785   67.227   2.8229 2.721886 5.042648 
1 1 1    9   11   35 o   19.682   5.0096   3.4469   2.1373   4.9027   4.7489   3.0771   2.3934   22.048   8.1466   17.316   5.8324 4.731867 10.01917 
1 1 1    9   11   36 o   24.001   5.4516   7.0748   2.8706   2.9434   6.6696   8.0141   3.1803   21.362   9.0385   26.639   6.0979 -5.277285 10.90318 
1 1 1    9   11   37 o   46.265   3.9145   0.0000   0.0000  ?   ?    22.433   3.6220  ?   ?    46.265   3.9145      ?      ? 
1 1 1    9   11   38 o   33.718   5.2862   0.0000   0.0000  ?   ?    12.545   3.5648  ?   ?    33.718   5.2862      ?      ? 
1 1 1    9   11   39 o   19.599   7.7714   0.0000   0.0000  ?   ?    4.3786   4.5265  ?   ?    19.599   7.7714      ?      ? 
1 1 1    9   12    0 o  153.825   2.6185  236.585   8.0356  247.240   11.723  227.143   11.036  157.088   3.7360  150.562   3.6699 0.000000 0.000000 
1 1 1    9   12    1 o  380.299   4.4381  1449.27   33.440  1439.73   50.809  1456.56   44.415  379.160   6.7002  381.438   5.8220 -2.278107 8.876286 
1 1 1    9   12    2 o  313.137   4.2096  972.795   24.464  1005.43   44.029  958.219   29.424  316.836   6.9482  309.437   4.7545 7.399078 8.419207 
1 1 1    9   12    3 o  315.392   3.7036  997.315   23.176  981.747   34.908  1009.59   30.993  313.169   5.5733  317.616   4.8790 -4.447083 7.407228 
1 1 1    9   12    4 o  435.652   5.0623  1903.03   43.732  1915.46   58.273  1887.01   66.170  437.332   6.6623  433.971   7.6238 3.361145 10.12463 
1 1 1    9   12    5 o  368.680   4.6060  1360.86   33.953  1378.05   48.726  1344.64   47.338  370.937   6.5679  366.423   6.4594 4.514526 9.212062 
1 1 1    9   12    6 o  241.562   3.2832  579.603   14.809  596.179   26.322  571.927   17.913  244.037   5.3930  239.088   3.7460 4.948639 6.566387 
1 1 1    9   12    7 o  567.576   7.0517  3232.89   80.042  3209.16  112.380  3257.33  114.030  565.469   9.9369  569.682   10.008 -4.213013 14.10341 
1 1 1    9   12    8 o  417.429   4.8677  1745.95   40.228  1748.98   53.269  1741.92   61.370  417.902   6.3734  416.956   7.3593 0.9462585 9.735479 
1 1 1    9   12    9 o  411.257   4.4556  1690.31   36.586  1636.98   50.017  1751.68   53.653  404.306   6.1856  418.208   6.4147 -13.90149 8.911193 
1 1 1    9   12   10 o  458.676   5.3330  2114.42   48.651  2167.90   65.922  2050.45   72.098  465.125   7.0865  452.227   7.9714 12.89841 10.66590 
1 1 1    9   12   11 o  208.695   2.7535  435.753   11.490  439.759   16.467  431.951   16.040  209.629   3.9276  207.762   3.8602 1.866653 5.507016 
1 1 1    9   12   12 o   76.824   1.7120   59.045   2.6287   59.255   3.6544   58.821   3.7841   76.966   2.3740   76.682   2.4674 0.2833328 3.424024 
1 1 1    9   12   13 o  179.192   2.2626  320.135   8.0105  314.049   10.494  328.635   12.401  177.166   2.9616  181.218   3.4215 -4.051315 4.525186 
1 1 1    9   12   14 o  137.168   1.9776  185.894   5.2646  197.823   8.6707  178.929   6.6256  140.601   3.0834  133.735   2.4772 6.866455 3.955240 
1 1 1    9   12   15 o  261.646   3.4813  697.516   17.847  759.513   23.680  615.999   27.153  275.392   4.2994  247.900   5.4766 27.49181 6.962603 
1 1 1    9   12   16 o  150.900   2.4291  226.002   7.1030  235.781   11.695  220.286   8.9410  153.444   3.8108  148.355   3.0134 5.088898 4.858239 
1 1 1    9   12   17 o  210.868   2.5750  444.733   10.725  449.116   16.558  441.565   14.077  211.737   3.9100  209.998   3.3516 1.738495 5.149920 
1 1 1    9   12   18 o  222.215   2.5022  493.273   11.094  513.797   16.374  475.855   15.085  226.468   3.6151  217.962   3.4604 8.506073 5.004345 
1 1 1    9   12   19 o  186.332   2.8235  343.160   10.193  329.312   12.789  367.277   16.878  181.300   3.5272  191.364   4.4099 -10.06480 5.646913 
1 1 1    9   12   20 o   74.058   1.8291   53.389   2.5746   59.724   4.4967   50.299   3.1403   77.224   2.9114   70.892   2.2149 6.332848 3.658159 
1 1 1    9   12   21 o  169.721   2.3272  288.381   7.8860  292.788   11.532  284.508   10.809  170.929   3.3732  168.512   3.2071 2.417007 4.654437 
1 1 1    9   12   22 o  115.753   1.7601  130.517   3.7693  143.701   6.9203  124.957   4.4944  119.770   2.8890  111.736   2.0112 8.033699 3.520108 
1 1 1    9   12   23 o  111.515   1.8060  123.125   3.8729  129.691   6.5091  119.526   4.8187  113.767   2.8607  109.262   2.2051 4.504517 3.611942 
1 1 1    9   12   24 o  141.558   2.1721  196.536   5.3054  209.563   10.834  192.427   6.0849  144.488   3.7491  138.628   2.1947 5.860580 4.344255 
1 1 1    9   12   25 o  164.175   3.3647  264.443   7.4305  280.596   20.872  262.099   7.9514  166.592   6.2644  161.757   2.4578 4.834702 6.729326 
1 1 1    9   12   26 o   64.598   2.0738   41.426   2.3937   42.783   4.5957   40.921   2.8041   65.277   3.5202   63.919   2.1935 1.357277 4.147626 
1 1 1    9   12   27 o  115.274   1.8060  130.542   3.8715  140.337   7.0036  126.232   4.6459  118.281   2.9606  112.268   2.0691 6.012527 3.611959 
1 1 1    9   12   28 o  101.451   2.3051  102.713   4.4088  105.469   7.6847  101.360   5.3827  102.382   3.7529  100.520   2.6775 1.862534 4.610137 
1 1 1    9   12   29 o   85.727   2.4038   75.866   3.7869   68.830   6.6994   79.169   4.5906   82.625   4.0541   88.829   2.5840 -6.204140 4.807587 
1 1 1    9   12   30 o   56.879   2.5960   33.948   2.3267   30.535   5.1517   34.823   2.6078   54.846   4.6965   58.912   2.2133 -4.066006 5.191928 
1 1 1    9   12   31 o  103.192   2.1865  103.433   3.6296  113.838   8.2332  100.923   4.0437  106.081   3.8806  100.303   2.0157 5.777458 4.372942 
1 1 1    9   12   32 o   54.847   2.8934   32.646   2.3430   27.581   5.5253   33.757   2.5871   51.746   5.3389   57.949   2.2322 -6.202942 5.786769 
1 1 1    9   12   33 o   75.646   2.2247   54.019   2.5115   64.352   6.3821   52.126   2.7319   79.283   4.0248   72.009   1.8969 7.274788 4.449467 
1 1 1    9   12   34 o   47.679   3.2203   24.635   2.7371   21.100   4.9781   26.166   3.2769   44.686   5.5700   50.671   3.2335 -5.984756 6.440521 
1 1 1    9   12   35 o   37.327   4.0914   15.675   2.4246   14.194   5.0252   16.125   2.7681   35.045   7.3993   39.609   3.4943 -4.563461 8.182855 
1 1 1    9   12   36 f   18.519   5.5301   1.7191   2.8721   3.5324   6.5417   1.2862   3.1966   21.607   9.0369   15.431   6.3767 6.175483 11.06016 
1 1 1    9   12   37 o   44.667   4.0267   0.0000   0.0000  ?   ?    20.999   3.5972  ?   ?    44.667   4.0267      ?      ? 
1 1 1    9   12   38 o   57.632   3.3137   0.0000   0.0000  ?   ?    34.622   3.8195  ?   ?    57.632   3.3137      ?      ? 
1 1 1    9   13    0 o  428.033   9.2462  1841.70   78.951  1810.32  109.604  1875.54  113.824  424.260   12.944  431.806   13.207 0.000000 0.000000 
1 1 1    9   13    1 o  675.190   7.8413  4578.73  104.785  4579.42  160.141  4578.21  138.566  675.022   11.862  675.359   10.259 -0.3365479 15.68268 
1 1 1    9   13    2 o  253.276   3.2044  641.754   16.228  633.153   22.645  650.833   23.267  251.533   4.5014  255.018   4.5619 -3.485229 6.408808 
1 1 1    9   13    3 o  487.020   6.8151  2354.19   64.091  2477.70  106.636  2284.34   80.192  496.712   10.734  477.328   8.4001 19.38495 13.63026 
1 1 1    9   13    4 o  347.141   3.7630  1206.17   26.123  1216.73   37.276  1195.98   36.619  348.632   5.3460  345.649   5.2971 2.983032 7.525906 
1 1 1    9   13    5 o  484.802   5.6688  2346.71   54.103  2406.93   84.811  2305.38   70.253  489.932   8.6554  479.672   7.3231 10.25986 11.33769 
1 1 1    9   13    6 o  329.846   3.5835  1088.99   23.640  1089.49   33.447  1088.49   33.417  329.922   5.0689  329.770   5.0667 0.1516418 7.166921 
1 1 1    9   13    7 o  504.603   5.8606  2558.91   58.787  2491.98   87.471  2614.05   79.390  498.494   8.7736  510.713   7.7725 -12.21881 11.72120 
1 1 1    9   13    8 o  347.728   4.8841  1207.69   33.161  1194.53   42.410  1228.39   53.195  345.366   6.1399  350.091   7.5973 -4.724945 9.768182 
1 1 1    9   13    9 o  291.555   3.4492  850.958   19.908  851.246   26.346  850.575   30.394  291.634   4.5170  291.477   5.2139 0.1572571 6.898375 
1 1 1    9   13   10 o  332.456   3.9032  1109.18   25.770  1127.27   34.612  1086.68   38.602  335.534   5.1578  329.377   5.8599 6.156830 7.806487 
1 1 1    9   13   11 o  234.055   3.0389  548.292   14.224  552.867   20.312  543.890   19.924  235.012   4.3215  233.099   4.2738 1.913193 6.077895 
1 1 1    9   13   12 o  196.360   2.4373  382.428   9.3968  368.750   12.084  403.349   14.945  191.970   3.1474  200.750   3.7223 -8.779663 4.874638 
1 1 1    9   13   13 o  164.520   1.9904  270.769   6.5479  268.356   9.1549  273.295   9.3689  163.770   2.7950  165.269   2.8344 -1.498917 3.980752 
1 1 1    9   13   14 o  237.551   3.1743  574.138   14.838  640.097   20.088  494.931   22.013  252.845   3.9724  222.257   4.9522 30.58815 6.348544 
1 1 1    9   13   15 o  282.182   3.3557  798.029   18.753  798.823   24.850  796.980   28.580  282.386   4.4000  281.978   5.0678 0.4070740 6.711379 
1 1 1    9   13   16 o   97.422   1.7846   93.530   3.3766   65.771   4.4936  129.535   5.1177   81.064   2.7716  113.781   2.2489 -32.71699 3.569246 
1 1 1    9   13   17 o  191.870   2.8499  368.343   10.700  366.149   13.757  371.704   17.025  191.189   3.5977  192.552   4.4209 -1.362305 5.699806 
1 1 1    9   13   18 o  153.456   2.5321  227.467   7.2233  258.724   13.232  214.199   8.6210  160.650   4.1184  146.263   2.9471 14.38727 5.064260 
1 1 1    9   13   19 o  110.876   1.8679  122.457   4.0936  127.037   6.3407  119.184   5.3604  112.636   2.8147  109.117   2.4563 3.519516 3.735729 
1 1 1    9   13   20 o  190.272   2.5606  356.432   9.6081  400.915   15.193  326.786   12.403  199.966   3.7989  180.578   3.4343 19.38750 5.121161 
1 1 1    9   13   21 o  117.669   1.7321  137.160   3.8110  142.744   6.7742  134.574   4.6097  119.378   2.8373  115.959   1.9876 3.418480 3.464247 
1 1 1    9   13   22 o  140.580   1.8846  194.582   4.9479  207.279   8.8623  188.832   5.9640  143.817   3.0811  137.343   2.1712 6.474426 3.769262 
1 1 1    9   13   23 o   98.032   1.7897   98.088   3.4265   86.201   5.2566  106.870   4.5184   92.749   2.8338  103.315   2.1867 -10.56567 3.579396 
1 1 1    9   13   24 o  121.662   1.8171  143.615   4.0414  159.793   7.5969  137.229   4.7728  126.249   3.0087  117.076   2.0383 9.172272 3.634156 
1 1 1    9   13   25 o  177.620   3.5256  315.657   9.4800  321.138   22.829  314.515   10.421  178.122   6.4082  177.119   2.9418 1.003342 7.051187 
1 1 1    9   13   26 o  145.348   2.1719  211.205   6.2737  218.512   9.4851  205.521   8.3649  147.551   3.2142  143.143   2.9218 4.407867 4.343736 
1 1 1    9   13   27 f   64.521   2.5937   41.486   2.7260   42.464   5.9777   41.230   3.0630   64.902   4.6052   64.141   2.3877 0.7617569 5.187378 
1 1 1    9   13   28 o  139.114   2.2184  189.580   5.0081  202.729   11.158  186.263   5.6044  141.882   3.9321  136.346   2.0552 5.535828 4.436841 
1 1 1    9   13   29 o   67.707   2.4943   48.884   2.5679   41.969   5.8823   50.512   2.8542   64.419   4.5657   70.994   2.0101 -6.574821 4.988587 
1 1 1    9   13   30 o   87.357   2.8586   73.039   3.2105   82.874   9.6431   71.813   3.4047   90.097   5.3515   84.617   2.0118 5.479729 5.717165 
1 1 1    9   13   31 o   96.317   2.1317   85.924   3.0584  105.375   7.8517   82.446   3.3206  101.971   3.8500   90.662   1.8313 11.30917 4.263323 
1 1 1    9   13   32 o   75.973   2.1721   59.173   2.5688   57.029   5.8826   59.679   2.8555   74.848   3.9297   77.098   1.8518 -2.250435 4.344203 
1 1 1    9   13   33 o   69.278   2.3114   46.000   2.6488   53.960   5.8586   43.955   2.9696   72.523   4.0391   66.034   2.2485 6.488983 4.622819 
1 1 1    9   13   34 o   68.889   2.5499   49.231   3.2142   47.179   5.7996   50.141   3.8614   67.483   4.2971   70.295   2.7466 -2.812096 5.099876 
1 1 1    9   13   35 o   48.375   4.0098   23.986   2.7652   27.049   7.2195   23.459   2.9935   48.880   7.3849   47.871   3.1266 1.009247 8.019539 
1 1 1    9   13   36 o   47.301   4.8259   26.681   3.7865   22.688   7.1364   28.246   4.4672   42.831   8.6338   51.772   4.3143 -8.941380 9.651706 
1 1 1    9   13   37 o   42.554   4.1238   0.0000   0.0000  ?   ?    19.118   3.5097  ?   ?    42.554   4.1238      ?      ? 
1 1 1    9   13   38 o   30.765   6.8105   0.0000   0.0000  ?   ?    11.496   4.0792  ?   ?    30.765   6.8105      ?      ? 
1 1 1    9   14    0 o  178.001   3.7811  299.361   11.587  282.899   13.195  354.837   24.223  168.035   3.9311  187.968   6.4601 0.000000 0.000000 
1 1 1    9   14    1 o  261.245   3.5490  678.011   17.267  697.073   30.837  669.305   20.841  263.857   5.8435  258.633   4.0291 5.224518 7.097903 
1 1 1    9   14    2 o  219.515   2.4585  482.008   10.792  477.255   15.133  486.928   15.396  218.414   3.4642  220.616   3.4894 -2.201691 4.916941 
1 1 1    9   14    3 o  305.196   3.6037  930.046   21.680  945.586   33.768  919.148   28.278  307.336   5.4937  303.056   4.6654 4.280914 7.207425 
1 1 1    9   14    4 o  390.183   4.5835  1517.77   35.171  1562.38   55.364  1487.58   45.541  394.918   7.0095  385.448   5.9075 9.469971 9.166920 
1 1 1    9   14    5 o  370.707   4.0147  1374.17   29.737  1338.62   40.994  1413.65   43.203  365.659   5.6054  375.755   5.7489 -10.09616 8.029339 
1 1 1    9   14    6 f  279.795   3.0679  783.127   17.163  771.622   23.928  795.318   24.631  277.681   4.3086  281.909   4.3685 -4.228668 6.135781 
1 1 1    9   14    7 o  240.915   2.6802  580.706   12.913  584.507   18.378  577.000   18.149  241.693   3.8019  240.137   3.7789 1.556320 5.360476 
1 1 1    9   14    8 o  260.467   3.3506  678.380   17.440  661.940   24.077  696.528   25.296  257.154   4.6813  263.780   4.7949 -6.626343 6.701218 
1 1 1    9   14    9 o  348.775   4.0896  1218.06   28.223  1215.54   37.276  1221.45   43.205  348.395   5.3496  349.155   6.1871 -0.7604065 8.179151 
1 1 1    9   14   10 o  333.354   3.9061  1116.50   25.947  1162.62   35.683  1064.76   37.798  340.709   5.2366  325.999   5.7972 14.71027 7.812191 
1 1 1    9   14   11 o  254.538   3.0519  650.683   15.459  625.718   22.775  672.014   21.052  249.980   4.5554  259.097   4.0626 -9.117569 6.103830 
1 1 1    9   14   12 o  104.622   1.9146  111.195   3.8872  117.218   5.0089  102.076   6.1635  108.246   2.3137  100.998   3.0513 7.247902 3.829272 
1 1 1    9   14   13 o  224.019   2.5318  500.538   11.313  478.962   15.336  526.297   16.757  218.747   3.5055  229.292   3.6541 -10.54492 5.063660 
1 1 1    9   14   14 o  195.071   2.2461  380.609   8.7594  371.887   12.176  389.964   12.610  192.757   3.1585  197.385   3.1943 -4.627457 4.492199 
1 1 1    9   14   15 o  317.556   4.0053  1006.12   25.328  1073.77   38.022  952.155   33.960  327.066   5.8125  308.047   5.5122 19.01990 8.010619 
1 1 1    9   14   16 o   48.360   2.0729   23.408   2.0042   22.581   2.8152   24.259   2.8540   47.493   2.9638   49.227   2.8989 -1.733852 4.145744 
1 1 1    9   14   17 o  119.583   2.0404  141.920   4.4423  146.194   8.2647  140.183   5.2680  120.809   3.4206  118.357   2.2255 2.452209 4.080808 
1 1 1    9   14   18 o   75.751   2.2454   53.327   2.5354   63.875   6.4793   51.420   2.7550   79.817   4.0588   71.686   1.9216 8.130508 4.490726 
1 1 1    9   14   19 o  119.594   1.7677  142.429   3.9378  145.271   7.0172  141.122   4.7576  120.437   2.9132  118.752   2.0031 1.684341 3.535461 
1 1 1    9   14   20 o  210.412   3.0907  444.603   12.814  445.726   16.757  443.021   19.886  210.800   3.9745  210.025   4.7341 0.7747955 6.181333 
1 1 1    9   14   21 o  179.405   2.1993  321.583   7.5375  325.708   12.742  319.363   9.3487  180.233   3.5349  178.576   2.6176 1.656723 4.398506 
1 1 1    9   14   22 o  154.033   2.0805  235.671   6.2262  246.498   10.188  229.215   7.8662  156.795   3.2487  151.270   2.6000 5.524734 4.161026 
1 1 1    9   14   23 o   87.264   1.9823   74.296   2.8957   80.031   6.1939   72.692   3.2757   89.312   3.4676   85.216   1.9220 4.095840 3.964602 
1 1 1    9   14   24 o  157.269   2.2866  246.985   7.1765  230.032   9.7781  266.780   10.566  151.445   3.2283  163.092   3.2393 -11.64706 4.573233 
1 1 1    9   14   25 o  104.781   2.9995  104.173   3.8514  118.620   12.252  102.589   4.0571  108.343   5.6543  101.219   2.0041 7.123505 5.998988 
1 1 1    9   14   26 f  148.441   2.3538  218.771   5.9613  225.909   12.279  216.570   6.8189  149.859   4.0968  147.024   2.3190 2.834930 4.707588 
1 1 1    9   14   27 o   80.448   2.3672   67.996   3.0775   60.004   6.5628   70.249   3.4844   77.159   4.2527   83.736   2.0806 -6.576385 4.734413 
1 1 1    9   14   28 o   72.321   2.3619   49.869   2.5411   56.760   6.4289   48.594   2.7663   75.001   4.2859   69.641   1.9861 5.359337 4.723720 
1 1 1    9   14   29 o   78.234   2.2856   60.318   2.7035   63.640   6.5806   59.644   2.9653   79.332   4.1475   77.137   1.9221 2.195480 4.571239 
1 1 1    9   14   30 o   71.775   2.5111   49.246   3.0015   57.086   6.5676   47.176   3.3745   75.020   4.3773   68.530   2.4621 6.489861 5.022171 
1 1 1    9   14   31 o   23.918   4.9315   6.0578   2.1588   5.4152   5.0554   6.2011   2.3875   23.692   8.4410   24.144   5.1018 -0.4527779 9.863029 
1 1 1    9   14   32 o   87.315   3.0270   75.949   3.2544   81.020   10.072   75.358   3.4389   88.056   5.7188   86.575   1.9861 1.480911 6.053902 
1 1 1    9   14   33 o   49.728   3.0707   26.305   2.4083   24.195   5.3257   26.847   2.7002   47.943   5.5541   51.513   2.6209 -3.570244 6.141457 
1 1 1    9   14   34 o   30.061   4.8055   9.9737   2.6222   10.821   4.8663   9.6269   3.1129   30.394   7.9246   29.727   5.4380 0.6662102 9.610991 
1 1 1    9   14   35 o   27.434   5.4842   8.7230   2.5793   8.4601   6.7143   8.7686   2.7937   26.541   9.7006   28.327   5.1187 -1.785721 10.96831 
1 1 1    9   14   36 o   27.583   5.9525   9.9496   3.5259   7.8206   6.8167   10.727   4.1199   25.127   9.6411   30.038   6.9839 -4.910465 11.90491 
1 1 1    9   14   37 o   19.818   6.8612   0.0000   0.0000  ?   ?    4.5400   3.3194  ?   ?    19.818   6.8612      ?      ? 
1 1 1    9   14   38 f   18.547   7.3334   0.0000   0.0000  ?   ?    3.7055   4.0199  ?   ?    18.547   7.3334      ?      ? 
1 1 1    9   15    0 o  581.012   10.890  3396.52  118.913  3393.83  145.434  3401.94  206.546  581.307   12.522  580.718   17.821 0.000000 0.000000 
1 1 1    9   15    1 o  299.326   3.2690  896.683   19.570  896.676   27.701  896.690   27.651  299.324   4.6273  299.327   4.6189 -0.2807617E-02 6.538054 
1 1 1    9   15    2 o  234.391   2.6117  549.214   12.236  537.035   16.948  562.474   17.684  231.681   3.6576  237.102   3.7292 -5.421387 5.223463 
1 1 1    9   15    3 o  322.193   4.3013  1040.25   26.129  1037.63   45.230  1041.56   32.011  321.811   7.0274  322.575   4.9618 -0.7640686 8.602583 
1 1 1    9   15    4 o  168.255   2.1434  283.038   7.1459  284.426   10.884  281.986   9.4740  168.614   3.2273  167.897   2.8214 0.7166138 4.286713 
1 1 1    9   15    5 o  102.524   1.6896  105.318   3.4533  102.676   5.0569  107.627   4.7270  101.316   2.4956  103.732   2.2785 -2.416183 3.379299 
1 1 1    9   15    6 o  343.767   4.0439  1182.60   27.472  1189.54   42.295  1177.54   36.132  344.600   6.1369  342.935   5.2680 1.664551 8.087842 
1 1 1    9   15    7 o  293.053   3.2117  859.671   18.824  861.459   26.690  857.903   26.552  293.355   4.5491  292.750   4.5349 0.6052246 6.423359 
1 1 1    9   15    8 o  323.147   4.3222  1043.97   26.243  1039.42   31.999  1053.32   45.866  322.185   4.9659  324.109   7.0757 -1.923828 8.644389 
1 1 1    9   15    9 o  179.511   2.4588  321.465   8.8000  334.598   13.069  310.572   11.903  182.851   3.5737  176.171   3.3782 6.679993 4.917675 
1 1 1    9   15   10 o  159.587   2.1493  255.879   6.8316  234.504   9.8087  276.016   9.5205  153.083   3.2037  166.092   2.8660 -13.00883 4.298597 
1 1 1    9   15   11 o  215.472   3.1917  432.177   12.606  388.914   14.776  547.898   24.165  197.105   3.7482  233.839   5.1671 -36.73351 6.383402 
1 1 1    9   15   12 o  294.938   3.4887  874.229   20.502  910.165   28.174  833.781   29.890  301.429   4.6734  288.447   5.1812 12.98270 6.977479 
1 1 1    9   15   13 o  262.092   2.9003  687.267   15.191  670.993   20.983  705.189   22.020  258.840   4.0534  265.345   4.1494 -6.504150 5.800626 
1 1 1    9   15   14 o  255.399   2.8367  652.978   14.482  639.027   20.095  668.057   20.891  252.566   3.9781  258.231   4.0450 -5.665375 5.673398 
1 1 1    9   15   15 o   96.389   1.7596   93.081   3.2819   92.581   5.3622   93.380   4.1499   96.173   2.7878   96.605   2.1479 -0.4327850 3.519253 
1 1 1    9   15   16 o  126.464   1.8418  156.189   4.4241  172.347   7.7176  148.281   5.3994  131.200   2.9411  121.728   2.2178 9.472054 3.683618 
1 1 1    9   15   17 o  124.940   2.1812  156.176   5.3993  155.208   7.1518  157.460   8.2336  124.502   2.8722  125.378   3.2835 -0.8755417 4.362426 
1 1 1    9   15   18 o  286.718   3.7867  816.868   19.171  846.322   37.521  806.462   22.301  289.842   6.4726  283.595   3.9319 6.247559 7.573312 
1 1 1    9   15   19 o  131.016   1.9014  167.036   4.7356  187.249   8.2715  157.180   5.7759  136.722   3.0249  125.309   2.3046 11.41272 3.802850 
1 1 1    9   15   20 o  169.603   3.4096  288.354   11.566  288.354   11.566  ?   ?   169.603   3.4096  ?   ?       ?      ? 
1 1 1    9   15   21 o   70.177   2.0633   48.929   2.8414   51.478   4.5244   47.269   3.6513   71.662   3.1568   68.693   2.6577 2.968178 4.126572 
1 1 1    9   15   22 o   78.308   1.8955   61.900   2.7947   60.053   4.8165   62.837   3.4314   77.396   3.1116   79.221   2.1657 -1.825417 3.791075 
1 1 1    9   15   23 o   75.089   1.8914   56.040   2.5200   57.486   4.8850   55.516   2.9416   75.709   3.2262   74.468   1.9751 1.240730 3.782721 
1 1 1    9   15   24 o   66.615   2.4600   38.660   2.3932   53.660   6.4716   36.284   2.5758   73.035   4.4305   60.194   2.1396 12.84051 4.920071 
1 1 1    9   15   25 o   71.268   3.5103   53.255   2.6627   48.868   9.3745   53.640   2.7771   69.344   6.7594   73.193   1.8971 -3.848938 7.020622 
1 1 1    9   15   26 o  108.964   2.1746  120.011   3.7044  117.812   8.4924  120.528   4.1167  108.218   3.9238  109.710   1.8762 -1.492142 4.349227 
1 1 1    9   15   27 o  115.119   2.2479  133.274   4.5418  132.852   8.8886  133.424   5.2836  114.868   3.8690  115.371   2.2899 -0.5025177 4.495873 
1 1 1    9   15   28 o   54.677   3.1130   31.155   2.4952   28.814   6.0975   31.626   2.7347   53.206   5.7301   56.147   2.4353 -2.940693 6.226091 
1 1 1    9   15   29 o   86.008   2.9154   77.313   3.0859   71.812   9.2658   77.999   3.2727   83.810   5.5279   88.206   1.8552 -4.396355 5.830858 
1 1 1    9   15   30 o   44.566   3.5358   20.642   2.3594   19.759   5.6487   20.829   2.5967   43.656   6.4696   45.476   2.8551 -1.819893 7.071580 
1 1 1    9   15   31 o   73.752   2.3174   55.321   2.5816   54.634   6.1798   55.466   2.8414   73.182   4.2223   74.322   1.9115 -1.140823 4.634796 
1 1 1    9   15   32 o  106.127   2.9153  120.990   3.9122  108.517   11.229  122.714   4.1738  101.784   5.5161  110.469   1.8891 -8.685326 5.830594 
1 1 1    9   15   33 o   68.787   2.4432   47.807   2.8850   49.586   5.8754   47.241   3.3117   69.226   4.2436   68.347   2.4227 0.8792572 4.886468 
1 1 1    9   15   34 o   35.224   4.4198   13.747   2.7554   13.693   5.0549   13.769   3.2866   34.215   7.5874   36.233   4.5353 -2.018002 8.839508 
1 1 1    9   15   35 o   25.994   5.7669   7.8680   2.9294   8.0828   6.7143   7.8175   3.2556   25.883   9.6621   26.106   6.2986 -0.2226696 11.53386 
1 1 1    9   15   36 o   33.514   5.4941   11.637   2.8351   17.355   7.2323   10.599   3.0818   35.676   9.8279   31.352   4.9148 4.323479 10.98827 
1 1 1    9   15   37 o   45.117   4.0698   0.0000   0.0000  ?   ?    21.651   3.6724  ?   ?    45.117   4.0698      ?      ? 
1 1 1    9   16    0 o   84.856   3.4543   57.770   3.8382   53.658   4.0465   94.640   12.118   73.088   2.7770   96.624   6.3260 0.000000 0.000000 
1 1 1    9   16    1 o  334.863   4.1926  1122.13   28.060  1148.39   40.591  1098.10   38.834  338.606   5.9938  331.121   5.8640 7.485596 8.385210 
1 1 1    9   16    2 o  464.940   5.4146  2166.94   49.823  2171.31   76.198  2163.67   65.849  465.260   8.1888  464.620   7.0863 0.6407471 10.82925 
1 1 1    9   16    3 o  337.250   3.9657  1142.66   26.613  1098.69   39.226  1180.15   36.227  331.192   5.9220  343.308   5.2761 -12.11682 7.931425 
1 1 1    9   16    4 o  421.165   5.8172  1785.98   48.805  1944.28   68.455  1622.34   69.601  440.286   7.7739  402.043   8.6559 38.24307 11.63432 
1 1 1    9   16    5 o  310.063   3.3848  962.440   20.989  969.388   29.909  955.698   29.461  311.164   4.8060  308.962   4.7678 2.201996 6.769697 
1 1 1    9   16    6 o  387.376   4.1947  1503.25   32.494  1519.32   46.421  1487.80   45.499  389.403   5.9606  385.349   5.9037 4.053925 8.389386 
1 1 1    9   16    7 o  288.727   3.4097  836.977   19.595  859.922   26.659  810.012   28.900  293.064   4.5483  284.389   5.0811 8.675079 6.819452 
1 1 1    9   16    8 o  144.315   2.6414  207.868   7.6128  220.158   11.133  197.076   10.433  148.310   3.7534  140.321   3.7175 7.988678 5.282825 
1 1 1    9   16    9 o  182.345   2.6653  320.439   8.7479  361.275   16.933  305.573   10.217  189.938   4.4576  174.753   2.9232 15.18440 5.330583 
1 1 1    9   16   10 o  105.079   1.8855  107.723   3.7837  119.584   6.5306  101.730   4.6422  109.316   2.9870  100.841   2.3017 8.475777 3.770978 
1 1 1    9   16   11 o  194.702   2.4368  375.539   9.2706  397.363   14.970  361.965   11.807  199.225   3.7572  190.179   3.1042 9.046173 4.873606 
1 1 1    9   16   12 o  279.722   3.3007  783.708   18.428  854.028   26.429  717.164   25.709  291.946   4.5263  267.498   4.8055 24.44794 6.601493 
1 1 1    9   16   13 o  129.025   2.0181  165.767   5.1619  172.911   7.9088  160.465   6.8132  131.428   3.0088  126.623   2.6904 4.805656 4.036188 
1 1 1    9   16   14 o   27.062   4.1102   7.2986   1.8637   7.8381   4.0094   7.1499   2.1050   27.411   7.2147   26.713   3.9400 0.6980515 8.220419 
1 1 1    9   16   15 o  125.743   1.8595  157.872   4.5502  159.986   7.3602  156.564   5.7890  126.409   2.9113  125.077   2.3142 1.331688 3.718973 
1 1 1    9   16   16 o  251.820   3.3463  627.949   14.863  654.192   29.185  618.760   17.270  255.123   5.7198  248.516   3.4747 6.607712 6.692506 
1 1 1    9   16   17 o   71.683   1.8339   51.770   2.3415   50.729   4.4607   52.166   2.7510   71.163   3.1341   72.203   1.9050 -1.040184 3.667700 
1 1 1    9   16   18 o  170.273   2.6726  288.840   8.7357  297.268   14.664  284.204   10.876  172.126   4.2597  168.421   3.2289 3.704865 5.345178 
1 1 1    9   16   19 o  128.201   1.8632  163.706   4.6152  167.993   7.6248  161.227   5.7979  129.495   2.9440  126.906   2.2843 2.589081 3.726320 
1 1 1    9   16   20 o   75.479   2.0818   56.808   3.1202   59.313   4.7450   54.899   4.1416   76.930   3.0840   74.027   2.7973 2.903389 4.163648 
1 1 1    9   16   21 o  111.776   2.2774  123.958   4.6686  128.552   8.5886  122.032   5.5622  113.173   3.7944  110.379   2.5196 2.794708 4.554774 
1 1 1    9   16   22 o   77.169   2.9794   59.080   2.8534   60.838   8.7350   58.870   3.0191   77.654   5.6243   76.685   1.9685 0.9691772 5.958872 
1 1 1    9   16   23 o   62.663   2.7104   38.750   2.3099   40.375   6.3806   38.505   2.4780   63.309   5.0393   62.017   1.9978 1.291817 5.420875 
1 1 1    9   16   24 o  175.095   3.0152  302.914   10.348  335.903   16.687  282.300   13.191  182.620   4.5689  167.570   3.9360 15.04936 6.030456 
1 1 1    9   16   25 o   70.121   3.4855   46.337   2.5853   53.593   9.7070   45.783   2.6822   72.627   6.6828   67.615   1.9834 5.011871 6.970909 
1 1 1    9   16   26 o  103.487   2.2331  109.366   3.7675  104.465   8.1102  110.715   4.2544  101.849   3.9815  105.125   2.0235 -3.276070 4.466160 
1 1 1    9   16   27 o   86.894   2.3015   75.579   3.1136   76.437   7.2272   75.383   3.4502   87.051   4.1511   86.737   1.9889 0.3140793 4.602997 
1 1 1    9   16   28 o   58.983   2.7851   34.285   2.4984   36.511   6.0443   33.826   2.7437   59.915   5.0440   58.051   2.3632 1.864113 5.570182 
1 1 1    9   16   29 o   78.773   2.3707   64.580   2.7479   59.612   6.6847   65.591   3.0143   76.663   4.3598   80.883   1.8634 -4.219620 4.741329 
1 1 1    9   16   30 o   66.151   2.5741   43.439   2.5791   45.776   6.2510   42.959   2.8313   66.915   4.6708   65.387   2.1650 1.528427 5.148203 
1 1 1    9   16   31 o   44.196   3.3135   19.383   2.2649   21.304   5.3802   18.969   2.4969   45.082   5.9672   43.311   2.8826 1.771301 6.626937 
1 1 1    9   16   32 o   72.692   3.1901   51.611   2.9013   58.709   8.9333   50.774   3.0675   74.406   6.0030   70.978   2.1609 3.427849 6.380124 
1 1 1    9   16   33 o   32.989   4.6275   12.631   2.6096   10.687   5.0964   13.321   3.0381   30.128   8.2282   35.850   4.2372 -5.722242 9.255081 
1 1 1    9   16   34 o   38.563   5.1470   18.171   2.9708   15.079   6.7911   18.903   3.3037   34.437   9.5391   42.690   3.8694 -8.253304 10.29405 
1 1 1    9   16   35 f   28.515   5.7911   0.0000   0.0000  ?   ?    9.2094   3.1877  ?   ?    28.515   5.7911      ?      ? 
1 1 1    9   16   36 o   17.370   5.1632   2.0623   2.9561  -5.1713   7.1108   3.5737   3.2503   16.374   7.8184   18.367   6.7458 -1.993271 10.32630 
1 1 1    9   16   37 o   31.356   5.8515   0.0000   0.0000  ?   ?    11.476   3.5331  ?   ?    31.356   5.8515      ?      ? 
1 1 1    9   17    0 o   65.612   4.3215   39.934   3.4838   38.822   3.6743   49.833   10.960   62.087   2.9736   69.138   8.1153 0.000000 0.000000 
1 1 1    9   17    1 o  193.950   2.5542  376.184   9.9026  383.996   14.279  368.946   13.745  195.887   3.6447  192.012   3.5792 3.874619 5.108315 
1 1 1    9   17    2 o  119.877   1.6882  143.389   4.0348  148.097   5.9861  139.470   5.4620  121.675   2.4599  118.080   2.3129 3.594902 3.376442 
1 1 1    9   17    3 o  107.433   1.9223  115.409   3.9963  115.695   6.5411  115.239   5.0479  107.533   3.0415  107.332   2.3515 0.2006454 3.844507 
1 1 1    9   17    4 o  165.290   2.3884  273.181   7.8900  278.798   11.416  268.044   10.917  166.915   3.4198  163.666   3.3351 3.248184 4.776801 
1 1 1    9   17    5 o  162.936   2.6049  265.822   8.3633  266.388   10.935  265.025   12.982  163.157   3.3510  162.715   3.9892 0.4416962 5.209891 
1 1 1    9   17    6 o  408.925   7.2483  1678.06   59.280  1678.06   59.280  ?   ?   408.925   7.2483  ?   ?       ?      ? 
1 1 1    9   17    7 o  190.007   2.9080  355.900   10.676  340.953   13.335  382.587   17.818  184.562   3.6125  195.452   4.5581 -10.88966 5.816033 
1 1 1    9   17    8 o  192.429   2.9052  371.587   11.035  375.983   14.527  365.590   16.966  193.798   3.7478  191.059   4.4401 2.738922 5.810411 
1 1 1    9   17    9 o  189.614   2.2024  359.790   8.3519  357.271   11.753  362.360   11.870  188.943   3.1103  190.284   3.1190 -1.340652 4.404818 
1 1 1    9   17   10 o   89.152   1.9491   80.053   3.4514   70.743   4.9534   88.839   4.8117   84.077   2.9458   94.227   2.5533 -10.15043 3.898291 
1 1 1    9   17   11 o  327.180   4.1327  1071.00   26.981  1027.39   36.684  1122.41   39.823  319.968   5.7324  334.391   5.9546 -14.42285 8.265450 
1 1 1    9   17   12 o  293.951   3.3462  862.133   18.858  880.940   31.693  851.825   23.465  296.315   5.3478  291.587   4.0236 4.728546 6.692443 
1 1 1    9   17   13 o  127.799   2.0236  167.758   4.6987  153.153   8.5007  174.184   5.6382  123.659   3.4371  131.939   2.1367 -8.280182 4.047146 
1 1 1    9   17   14 o   95.520   1.7498   89.548   2.9988   95.331   5.7621   87.401   3.5119   97.576   2.9526   93.464   1.8787 4.111572 3.499652 
1 1 1    9   17   15 o  127.563   2.2574  163.050   5.7021  163.463   7.5555  162.504   8.6910  127.765   2.9568  127.361   3.4120 0.4042358 4.514898 
1 1 1    9   17   16 o  107.332   1.9513  113.460   3.5587  118.959   7.4046  111.809   4.0581  108.958   3.3979  105.705   1.9195 3.252502 3.902631 
1 1 1    9   17   17 o  108.334   1.7207  118.748   3.4848  113.916   6.0718  121.121   4.2555  106.652   2.8466  110.017   1.9340 -3.365273 3.441414 
1 1 1    9   17   18 o   49.273   2.4679   24.878   2.2671   22.806   3.9196   25.920   2.7792   47.673   4.1109   50.872   2.7316 -3.199581 4.935715 
1 1 1    9   17   19 o  126.288   2.2283  156.042   4.8570  167.396   9.9286  152.470   5.5688  129.167   3.8433  123.408   2.2562 5.758842 4.456661 
1 1 1    9   17   20 o   72.095   2.4521   50.582   2.5476   54.406   6.6186   49.917   2.7603   73.572   4.4980   70.618   1.9544 2.954185 4.904273 
1 1 1    9   17   21 o  181.409   2.7283  321.914   8.7997  349.194   17.224  312.278   10.237  186.312   4.6223  176.507   2.8998 9.805359 5.456553 
1 1 1    9   17   22 o  134.138   2.2765  177.068   5.0390  186.497   10.936  174.527   5.6775  136.253   4.0133  132.022   2.1502 4.230820 4.553008 
1 1 1    9   17   23 o  118.663   2.1903  131.367   3.8702  156.490   9.8879  126.822   4.2057  124.776   3.9623  112.551   1.8684 12.22467 4.380676 
1 1 1    9   17   24 o   53.157   3.2692   28.936   2.4930   27.799   6.3235   29.145   2.7127   52.389   6.0352   53.926   2.5152 -1.536823 6.538330 
1 1 1    9   17   25 o   39.750   5.4738   11.799   2.6702   23.762   9.1827   10.694   2.7908   46.924   10.075   32.577   4.2834 14.34695 10.94757 
1 1 1    9   17   26 o  123.655   2.2638  156.123   4.7230  148.987   9.6892  158.347   5.4091  121.609   3.9838  125.700   2.1516 -4.090866 4.527666 
1 1 1    9   17   27 o  104.367   2.2233  111.848   3.5913  105.880   8.2591  113.239   3.9880  102.426   4.0317  106.308   1.8757 -3.881470 4.446681 
1 1 1    9   17   28 o   69.922   3.3249   51.127   2.6449   47.896   8.6775   51.458   2.7770   68.208   6.3610   71.636   1.9383 -3.428223 6.649790 
1 1 1    9   17   29 o   49.341   3.3836   24.628   2.3573   25.172   6.1671   24.535   2.5510   49.299   6.2549   49.383   2.5829 -0.8390427E-01 6.767192 
1 1 1    9   17   30 o   47.154   3.1707   19.238   2.0649   28.053   6.0138   18.060   2.1985   51.974   5.7854   42.333   2.5967 9.641270 6.341397 
1 1 1    9   17   31 o   38.159   4.3792   18.073   2.2746   12.213   5.4108   19.331   2.5069   32.633   8.2751   43.686   2.8692 -11.05305 8.758411 
1 1 1    9   17   32 o   33.746   5.5063   12.854   2.2886   12.681   7.7311   12.871   2.3960   32.004   10.482   35.488   3.3757 -3.484020 11.01259 
1 1 1    9   17   33 o   34.357   4.7650   13.298   2.5041   13.159   5.8151   13.329   2.7746   32.832   8.7104   35.881   3.8663 -3.049358 9.529945 
1 1 1    9   17   34 o   43.228   4.8326   17.480   2.9545   27.580   8.0061   15.888   3.1789   47.462   8.7636   38.995   4.0760 8.466629 9.665133 
1 1 1    9   17   35 o   44.188   5.2529   24.432   3.2254   20.834   7.7375   25.189   3.5484   39.214   9.8666   49.162   3.6089 -9.947815 10.50588 
1 1 1    9   17   36 f   30.697   5.6891   12.791   3.1214   10.225   7.7886   13.282   3.4070   26.520   10.276   34.873   4.8848 -8.353542 11.37825 
1 1 1    9   18    0 o  239.414   5.3795  576.207   25.660  579.416   35.362  572.638   37.293  240.155   7.3777  238.672   7.8312 0.000000 0.000000 
1 1 1    9   18    1 o  303.674   3.5808  924.028   21.549  925.747   28.621  921.779   32.744  304.036   4.7068  303.313   5.3977 0.7229309 7.161657 
1 1 1    9   18    2 f  285.140   3.3685  816.012   19.097  831.177   25.790  797.600   28.417  288.105   4.4758  282.175   5.0353 5.930267 6.736985 
1 1 1    9   18    3 o  118.937   2.7885  142.425   6.5638  135.452   9.8904  147.914   8.7747  116.310   4.2517  121.564   3.6091 -5.254295 5.576978 
1 1 1    9   18    4 o  161.907   2.6191  260.642   8.2654  254.788   10.510  270.131   13.382  159.558   3.2934  164.257   4.0734 -4.699509 5.238222 
1 1 1    9   18    5 o  113.984   2.2490  130.013   5.0644  129.952   6.6610  130.095   7.7965  113.960   2.9225  114.009   3.4192 -0.4911041E-01 4.498045 
1 1 1    9   18    6 o  155.629   2.5621  239.381   7.7349  230.415   9.7274  254.799   12.755  151.734   3.2054  159.525   3.9980 -7.791183 5.124297 
1 1 1    9   18    7 o  222.057   3.2687  491.561   14.157  483.441   18.046  504.552   22.828  219.725   4.1066  224.390   5.0867 -4.665283 6.537446 
1 1 1    9   18    8 o  258.086   3.7308  668.745   18.893  673.119   24.497  662.327   29.678  259.191   4.7257  256.981   5.7744 2.210083 7.461636 
1 1 1    9   18    9 o  293.021   3.4774  858.669   20.057  872.418   31.383  849.174   26.078  294.937   5.3203  291.105   4.4791 3.832214 6.954767 
1 1 1    9   18   10 f  273.312   3.1334  741.232   16.328  773.023   27.914  724.698   20.130  277.635   5.0271  268.989   3.7419 8.646454 6.266846 
1 1 1    9   18   11 o   60.574   2.3414   37.211   2.7993   31.426   4.0568   42.469   3.8677   56.014   3.6212   65.133   2.9690 -9.119526 4.682776 
1 1 1    9   18   12 o  214.260   2.8315  459.444   12.124  443.978   16.744  476.492   17.579  210.477   3.9775  218.042   4.0311 -7.564423 5.663083 
1 1 1    9   18   13 o  208.997   3.0779  433.754   12.422  454.147   20.643  422.178   15.553  212.740   4.8518  205.254   3.7887 7.486359 6.155791 
1 1 1    9   18   14 o  181.483   2.3066  329.687   8.2263  331.205   12.907  328.648   10.675  181.806   3.5497  181.160   2.9464 0.6458130 4.613198 
1 1 1    9   18   15 o  181.794   2.3133  332.698   8.3294  318.792   12.540  343.676   11.142  178.352   3.5157  185.236   3.0076 -6.884415 4.626592 
1 1 1    9   18   16 o  155.364   3.2392  239.921   7.3866  245.873   18.538  238.798   8.0536  156.295   5.9305  154.433   2.6075 1.861206 6.478369 
1 1 1    9   18   17 f  156.075   3.1725  226.354   6.3766  269.341   19.376  221.132   6.7528  163.525   5.9244  148.626   2.2717 14.89891 6.345012 
1 1 1    9   18   18 o  133.473   3.0615  164.903   6.1792  200.983   15.558  158.145   6.7331  141.291   5.5057  125.655   2.6792 15.63573 6.122974 
1 1 1    9   18   19 o  110.651   2.1140  120.407   3.5351  126.264   8.6065  119.218   3.8772  112.159   3.8367  109.144   1.7762 3.015419 4.227926 
1 1 1    9   18   20 o   60.770   2.7601   37.496   2.3632   36.506   6.1537   37.667   2.5595   60.204   5.1108   61.337   2.0864 -1.133076 5.520261 
1 1 1    9   18   21 o  145.308   3.1141  203.254   6.4548  225.474   17.093  199.558   6.9710  149.472   5.7177  141.144   2.4695 8.328278 6.228204 
1 1 1    9   18   22 o  154.973   2.3847  236.499   5.8819  248.562   13.397  233.619   6.5466  157.210   4.2608  152.736   2.1431 4.474335 4.769456 
1 1 1    9   18   23 o  112.081   2.2247  123.967   3.7357  129.256   9.1790  122.917   4.0897  113.361   4.0486  110.801   1.8455 2.559875 4.449359 
1 1 1    9   18   24 o   63.250   2.7926   36.399   2.3518   45.652   6.9534   35.204   2.4990   67.218   5.1723   59.282   2.1078 7.936104 5.585289 
1 1 1    9   18   25 o   54.523   5.3039   38.225   2.7846   23.104   9.3106   39.710   2.9182   46.107   10.351   62.939   2.3183 -16.83155 10.60780 
1 1 1    9   18   26 o   52.818   3.2522   27.233   2.3327   29.573   6.5067   26.888   2.4988   53.863   6.0401   51.774   2.4132 2.088482 6.504341 
1 1 1    9   18   27 f   60.484   2.9764   36.681   2.4078   37.555   6.7355   36.552   2.5782   60.609   5.5565   60.359   2.1357 0.2495613 5.952844 
1 1 1    9   18   28 o   58.972   4.8496   45.689   2.5603   26.672   9.0228   47.355   2.6701   49.233   9.5025   68.712   1.9429 -19.47915 9.699109 
1 1 1    9   18   29 o   55.199   3.0748   32.151   2.4663   29.480   6.0609   32.681   2.6999   53.398   5.6752   56.999   2.3684 -3.601013 6.149534 
1 1 1    9   18   30 o   35.747   5.4778   12.208   2.3183   16.728   8.0188   11.796   2.4217   37.454   10.362   34.041   3.5570 3.412495 10.95561 
1 1 1    9   18   31 o   34.081   4.5779   15.124   2.2041   9.0237   5.3243   16.386   2.4213   27.994   8.6454   40.167   3.0141 -12.17300 9.155709 
1 1 1    9   18   32 o   35.490   5.8240   14.740   2.3501   13.966   8.8246   14.799   2.4381   32.911   11.199   38.068   3.2023 -5.156631 11.64810 
1 1 1    9   18   33 o   35.994   5.4098   17.852   2.6638   10.852   7.5073   18.861   2.8492   29.146   10.296   42.842   3.3252 -13.69680 10.81967 
1 1 1    9   18   34 o   26.848   6.0835   7.7676   2.7611   10.973   8.1787   7.3552   2.9333   28.330   10.646   25.367   5.8898 2.963203 12.16691 
1 1 1    9   18   35 o   27.205   6.1889   8.3662   3.1209   12.284   7.7311   7.6035   3.4112   29.166   10.434   25.245   6.6594 3.920395 12.37777 
1 1 1    9   18   36 o   24.771   6.2162   7.2079   3.1744   10.826   7.8014   6.4900   3.4751   26.676   10.296   22.866   6.9690 3.810125 12.43243 
1 1 1    9   19    0 o  435.264   8.2454  1895.90   66.798  1873.72   80.753  1943.96  118.876  431.823   9.3600  438.705   13.577 0.000000 0.000000 
1 1 1    9   19    1 o  267.749   2.9625  717.536   15.858  730.004   22.801  705.856   22.070  269.997   4.2225  265.500   4.1563 4.497406 5.924918 
1 1 1    9   19    2 o  177.276   2.9672  314.487   10.520  314.487   10.520  ?   ?   177.276   2.9672  ?   ?       ?      ? 
1 1 1    9   19    3 o  119.765   2.7524  144.061   6.5141  140.565   9.9500  146.684   8.6177  118.477   4.1991  121.052   3.5595 -2.574883 5.504790 
1 1 1    9   19    4 o  124.580   2.5019  155.325   6.2287  154.513   8.6287  156.208   9.0005  124.242   3.4725  124.917   3.6026 -0.6749954 5.003707 
1 1 1    9   19    5 o  203.243   3.0239  415.489   12.149  426.113   16.122  401.528   18.482  206.289   3.9076  200.197   4.6159 6.091904 6.047760 
1 1 1    9   19    6 f   79.189   2.0809   62.509   3.2890   67.287   4.8346   58.393   4.4875   81.994   2.9481   76.384   2.9375 5.610840 4.161789 
1 1 1    9   19    7 o  229.853   3.0066  529.160   13.816  536.164   19.853  522.583   19.240  231.324   4.2913  228.383   4.2122 2.940292 6.013116 
1 1 1    9   19    8 o  272.110   3.8728  746.692   20.862  771.928   27.872  714.543   31.459  277.438   5.0231  266.782   5.8960 10.65591 7.745584 
1 1 1    9   19    9 o  170.098   2.7169  290.906   9.0623  295.412   11.765  284.330   14.211  171.755   3.4248  168.441   4.2185 3.313828 5.433726 
1 1 1    9   19   10 o  192.349   2.7988  372.406   9.9879  366.324   17.766  375.217   12.077  191.119   4.6478  193.579   3.1195 -2.459503 5.597592 
1 1 1    9   19   11 o   41.247   4.4518   20.035   1.9735   14.433   6.2611   20.653   2.0795   37.064   8.6043   45.429   2.2887 -8.364281 8.903514 
1 1 1    9   19   12 o   99.964   2.9224   91.876   3.9278  111.842   11.414   89.195   4.1833  105.521   5.4086   94.408   2.2156 11.11304 5.844802 
1 1 1    9   19   13 o  120.910   2.2165  153.629   4.5383  132.849   9.0223  160.668   5.2509  115.111   3.9190  126.709   2.0720 -11.59772 4.433000 
1 1 1    9   19   14 o  135.894   2.1939  178.990   4.6258  194.617   10.986  175.622   5.1000  139.310   3.9430  132.478   1.9248 6.831757 4.387711 
1 1 1    9   19   15 o   93.044   2.2111   84.125   2.8610   90.406   7.7601   83.137   3.0778   94.933   4.0872   91.155   1.6882 3.777672 4.422104 
1 1 1    9   19   16 o  130.091   2.9720  169.159   5.1292  170.800   14.477  168.924   5.4849  130.272   5.5566  129.910   2.1110 0.3620148 5.944092 
1 1 1    9   19   17 o  167.688   3.2359   0.0000   0.0000  ?   ?   281.859   10.852  ?   ?   167.688   3.2359      ?      ? 
1 1 1    9   19   18 o  200.966   2.8387  392.672   9.6447  429.783   20.410  382.002   10.944  206.677   4.9375  195.255   2.8024 11.42163 5.677406 
1 1 1    9   19   19 f   93.632   2.3011   85.469   3.2829   91.762   7.9538   84.177   3.6042   95.565   4.1614   91.699   1.9652 3.866096 4.602141 
1 1 1    9   19   20 o   95.885   2.2597   86.060   2.9870  100.936   8.3547   83.879   3.1984  100.223   4.1680   91.546   1.7469 8.676552 4.519315 
1 1 1    9   19   21 f   92.911   2.4192   86.756   3.3320   86.455   8.2033   86.815   3.6463   92.702   4.4246   93.120   1.9579 -0.4171829 4.838378 
1 1 1    9   19   22 o   73.165   3.7426   60.796   2.7660   46.585   9.8157   62.022   2.8828   67.623   7.2577   78.707   1.8314 -11.08425 7.485213 
1 1 1    9   19   23 o   54.979   3.2199   27.641   2.2365   34.275   7.0058   26.889   2.3600   58.153   6.0235   51.804   2.2778 6.349201 6.439800 
1 1 1    9   19   24 o  129.588   2.3066  166.939   4.5741  171.553   10.900  165.953   5.0392  130.465   4.1772  128.711   1.9576 1.754150 4.613183 
1 1 1    9   19   25 f   62.455   4.4049   42.118   2.7611   37.063   10.199   42.517   2.8682   59.785   8.5301   65.125   2.2021 -5.340374 8.809771 
1 1 1    9   19   26 f   59.061   3.0083   36.458   2.3916   33.726   6.4716   36.890   2.5738   57.475   5.6299   60.646   2.1219 -3.171616 6.016545 
1 1 1    9   19   27 o   61.055   4.0305   40.825   2.6924   34.991   8.9780   41.401   2.8223   57.880   7.7557   64.229   2.1970 -6.349258 8.060909 
1 1 1    9   19   28 o   34.214   4.9073   14.471   2.2022   9.6053   6.1638   15.184   2.3578   29.639   9.3322   38.789   3.0392 -9.150227 9.814604 
1 1 1    9   19   29 o   33.310   4.5010   10.361   2.1879   14.340   5.6979   9.6732   2.3696   35.800   8.1400   30.820   3.8441 4.979397 9.002029 
1 1 1    9   19   30 o   44.242   3.5531   19.900   2.1184   21.003   5.8691   19.735   2.2715   44.294   6.6252   44.190   2.5702 0.1034889 7.106231 
1 1 1    9   19   31 o   44.252   3.5552   19.955   2.3549   21.460   5.7696   19.654   2.5795   44.539   6.4770   43.966   2.9336 0.5733719 7.110415 
1 1 1    9   19   32 o   68.362   3.6442   43.018   2.9237   58.882   10.014   41.540   3.0569   72.709   6.8863   64.015   2.3877 8.694267 7.288493 
1 1 1    9   19   33 o   20.452   5.4696   4.4275   2.8726  -0.8729   7.2899   5.4019   3.1255   19.189   8.7183   21.715   6.6074 -2.526182 10.93922 
1 1 1    9   19   34 o   21.679   6.4430   3.8352   4.2530   5.9988   8.3706   3.0822   4.9379   24.017   10.142   19.340   7.9492 4.676947 12.88604 
1 1 1    9   19   35 o   18.409   5.6860   2.0729   3.0952   2.0360   8.0188   2.0793   3.3552   20.585   9.2664   16.232   6.5921 4.352633 11.37201 
1 1 1    9   20    0 o  127.042   3.1747  162.561   6.2168  161.528   14.484  162.794   6.8831  126.601   5.7456  127.482   2.7023 0.000000 0.000000 
1 1 1    9   20    1 o   63.546   1.6313   40.452   2.0701   41.506   2.8730   39.314   2.9853   64.409   2.2303   62.683   2.3813 1.725933 3.262602 
1 1 1    9   20    2 o   86.954   2.5152   72.892   3.4719   80.392   8.0302   71.167   3.8504   89.569   4.4827   84.338   2.2827 5.230934 5.030426 
1 1 1    9   20    3 o  141.853   2.5751  199.952   6.9591  206.581   11.892  196.500   8.5822  143.598   4.1406  140.108   3.0627 3.489319 5.150220 
1 1 1    9   20    4 o  229.957   3.2242  534.076   13.974  517.758   24.027  542.416   17.178  227.191   5.2879  232.722   3.6906 -5.531540 6.448413 
1 1 1    9   20    5 o  165.470   2.5785  274.471   7.8014  273.592   14.290  274.844   9.3113  165.230   4.3244  165.710   2.8095 -0.4794617 5.156929 
1 1 1    9   20    6 o  297.480   4.0336  889.801   22.564  883.969   39.214  892.688   27.589  296.556   6.6115  298.404   4.6227 -1.848907 8.067286 
1 1 1    9   20    7 o  123.805   2.3069  152.271   5.0215  156.024   9.8736  150.962   5.8321  124.787   3.9562  122.823   2.3742 1.964058 4.613898 
1 1 1    9   20    8 o  200.018   3.0268  393.322   11.453  424.700   20.056  378.137   13.952  205.749   4.8739  194.286   3.5905 11.46240 6.053682 
1 1 1    9   20    9 o  147.060   2.4088  217.256   6.4723  215.076   11.850  218.183   7.7265  146.483   4.0450  147.637   2.6167 -1.154907 4.817573 
1 1 1    9   20   10 o  213.696   4.9314   0.0000   0.0000  ?   ?   458.323   21.076  ?   ?   213.696   4.9314      ?      ? 
1 1 1    9   20   11 o  248.204   3.4699  604.488   15.626  651.691   29.545  586.158   18.411  254.586   5.8026  241.822   3.8068 12.76399 6.939894 
1 1 1    9   20   12 o  100.699   2.0983  109.761   3.3130   88.480   7.1769  115.524   3.7348   93.943   3.8198  107.454   1.7379 -13.51028 4.196528 
1 1 1    9   20   13 o  100.872   2.2380  108.283   3.5861   91.566   7.7397  112.853   4.0467   95.547   4.0502  106.197   1.9053 -10.65015 4.475967 
1 1 1    9   20   14 o  107.597   2.1928  120.201   3.8155  108.854   8.1928  123.343   4.3116  104.176   3.9322  111.019   1.9418 -6.843048 4.385549 
1 1 1    9   20   15 o  111.579   2.1812  128.473   3.9451  118.402   8.4834  131.253   4.4563  108.638   3.9044  114.520   1.9457 -5.881325 4.362338 
1 1 1    9   20   16 f  162.542   3.2428  274.838   7.6383  252.012   18.922  279.282   8.3488  158.090   5.9845  166.995   2.4997 -8.905930 6.485558 
1 1 1    9   20   17 o  237.966   3.3496  561.367   14.539  589.361   27.068  550.015   17.237  241.810   5.5971  234.122   3.6812 7.687393 6.699119 
1 1 1    9   20   18 o  155.436   2.4237  231.682   6.1595  261.249   13.756  224.268   6.8886  161.226   4.2661  149.646   2.3016 11.58009 4.847355 
1 1 1    9   20   19 o   97.146   2.3916   93.496   3.8690   96.818   8.2568   92.562   4.3796   98.153   4.2061   96.139   2.2777 2.013725 4.783246 
1 1 1    9   20   20 o   39.025   5.5459   14.295   2.1757   17.662   8.7862   14.076   2.2457   40.585   10.679   37.466   2.9970 3.118786 11.09184 
1 1 1    9   20   21 o   76.841   2.6599   58.584   2.8462   60.408   7.6231   58.288   3.0681   77.391   4.9251   76.292   2.0108 1.098488 5.319743 
1 1 1    9   20   22 f   72.453   2.8024   54.033   2.7477   51.114   7.4475   54.493   2.9562   71.140   5.2344   73.766   2.0038 -2.625763 5.604815 
1 1 1    9   20   23 o   68.901   2.8791   45.597   2.7039   50.945   7.5692   44.815   2.8949   70.928   5.3358   66.875   2.1644 4.053711 5.758116 
1 1 1    9   20   24 o   55.294   4.5881   30.195   2.4000   32.376   9.9308   30.060   2.4733   55.830   8.8939   54.759   2.2584 1.071030 9.176130 
1 1 1    9   20   25 o   72.859   3.8515   57.003   2.7717   50.613   10.449   57.487   2.8747   69.979   7.4656   75.738   1.8978 -5.758423 7.703060 
1 1 1    9   20   26 o   69.184   3.7274   48.912   2.8524   48.714   9.7902   48.931   2.9817   68.534   7.1425   69.835   2.1349 -1.300430 7.454764 
1 1 1    9   20   27 o   72.827   3.3720   48.493   2.7789   61.459   9.8605   47.375   2.8963   76.964   6.4059   68.690   2.1083 8.274117 6.743950 
1 1 1    9   20   28 o   52.042   3.2070   27.362   2.1898   28.178   6.2523   27.248   2.3378   52.032   6.0081   52.051   2.2457 -0.1890945E-01 6.414077 
1 1 1    9   20   29 o   33.140   4.5665   12.041   2.1689   11.598   5.4796   12.123   2.3618   31.769   8.4677   34.510   3.4219 -2.740465 9.133011 
1 1 1    9   20   30 o   17.511   5.1618   0.7597   2.2272   4.4225   5.7601   0.1159   2.4150   22.446   8.8085   12.575   5.3838 9.870072 10.32355 
1 1 1    9   20   31 o   27.506   5.2822   7.9205   2.4886   10.309   5.7968   7.3808   2.7555   29.131   9.0259   25.881   5.4900 3.249828 10.56437 
1 1 1    9   20   32 f   41.725   5.8919   21.956   3.2161   18.813   8.9716   22.420   3.4451   36.907   11.187   46.543   3.7009 -9.636501 11.78375 
1 1 1    9   20   33 o   43.875   5.6753   25.054   2.8510   20.706   8.7542   25.569   3.0154   37.898   10.940   49.852   3.0244 -11.95387 11.35067 
1 1 1    9   20   34 o   47.976   4.6705   24.467   3.6408   30.643   8.1851   22.943   4.0651   49.628   8.2465   46.325   4.3876 3.303135 9.341040 
1 1 1    9   20   35 o   17.169   5.3478   1.7249   2.9850  -1.9504   7.8398   2.3480   3.2282   18.049   8.4732   16.290   6.5271 1.758581 10.69570 
1 1 1    9   21    0 o  137.636   3.3197  180.960   7.3914  206.610   16.722  174.732   8.2400  143.235   5.8585  132.037   3.1242 0.000000 0.000000 
1 1 1    9   21    1 f  151.941   2.0571  231.160   6.1537  231.457   8.0283  230.738   9.5816  152.073   2.6396  151.809   3.1558 0.2639160 4.114227 
1 1 1    9   21    2 o  147.437   2.4333  212.500   6.3559  228.901   12.496  206.775   7.3822  151.136   4.1339  143.739   2.5679 7.397354 4.866525 
1 1 1    9   21    3 o  181.985   2.8854  328.148   10.075  344.947   17.014  319.075   12.503  185.481   4.5864  178.488   3.5026 6.992752 5.770865 
1 1 1    9   21    4 o   86.958   2.4638   75.264   3.4287   76.528   7.6933   74.951   3.8301   87.369   4.4028   86.546   2.2127 0.8225708 4.927518 
1 1 1    9   21    5 o  181.121   2.7148  327.648   9.0134  331.392   16.498  326.055   10.761  181.783   4.5378  180.459   2.9817 1.324432 5.429699 
1 1 1    9   21    6 o  189.044   2.9494  352.714   10.633  376.455   18.261  340.536   13.079  193.717   4.7132  184.371   3.5469 9.346786 5.898704 
1 1 1    9   21    7 o  209.704   3.4533  441.013   14.478  425.880   20.207  456.977   20.755  206.007   4.9044  213.402   4.8628 -7.394958 6.906529 
1 1 1    9   21    8 o   60.176   3.2347   40.769   2.8281   30.028   6.5730   43.209   3.1329   54.647   6.0140   65.705   2.3841 -11.05783 6.469354 
1 1 1    9   21    9 o  158.305   2.4791  252.326   7.2021  248.033   13.062  254.201   8.6329  157.269   4.1528  159.341   2.7089 -2.072189 4.958265 
1 1 1    9   21   10 o  133.159   2.4756  177.173   6.2151  179.246   10.796  176.146   7.6010  133.692   4.0376  132.625   2.8656 1.067474 4.951138 
1 1 1    9   21   11 o  189.647   3.7000  372.017   12.384  338.659   23.455  384.911   14.583  183.348   6.3964  195.946   3.7211 -12.59811 7.400072 
1 1 1    9   21   12 f  155.468   2.4007  246.036   6.4530  234.625   12.779  249.941   7.4762  152.923   4.1782  158.012   2.3657 -5.088501 4.801484 
1 1 1    9   21   13 o  203.777   2.9330  414.802   11.002  421.634   20.010  411.841   13.171  204.836   4.8843  202.719   3.2486 2.116714 5.865979 
1 1 1    9   21   14 o  103.644   2.2223  106.980   3.5767  108.716   8.3466  106.590   3.9586  104.087   4.0094  103.201   1.9179 0.8853149 4.444528 
1 1 1    9   21   15 o  112.652   2.9673  124.659   4.2043  131.090   12.744  123.874   4.4537  114.060   5.5868  111.244   2.0018 2.815636 5.934554 
1 1 1    9   21   16 o  105.433   1.9329   0.0000   0.0000  ?   ?   111.268   4.0759  ?   ?   105.433   1.9329      ?      ? 
1 1 1    9   21   17 o   58.757   3.1100   36.874   2.2819   31.992   6.6363   37.528   2.4301   56.288   5.8949   61.227   1.9845 -4.938591 6.219999 
1 1 1    9   21   18 f   65.204   2.9983   45.386   2.4418   39.391   7.1013   46.190   2.6004   62.479   5.6830   67.928   1.9141 -5.449703 5.996640 
1 1 1    9   21   19 o  119.771   2.3498  140.023   4.3952  150.280   10.315  137.747   4.8583  122.253   4.2187  117.288   2.0711 4.965271 4.699646 
1 1 1    9   21   20 o   86.168   2.4861   73.792   2.9071   75.650   8.0185   73.511   3.1193   86.649   4.6270   85.688   1.8201 0.9604950 4.972142 
1 1 1    9   21   21 o   39.055   5.1118   18.417   2.2421   12.668   7.1464   19.045   2.3613   34.528   9.8581   43.583   2.7090 -9.055000 10.22356 
1 1 1    9   21   22 o   67.489   4.0908   47.154   2.7569   45.120   10.487   47.305   2.8574   66.265   7.9130   68.713   2.0792 -2.447823 8.181597 
1 1 1    9   21   23 o   91.518   2.4790   86.357   3.4006   81.064   8.1266   87.480   3.7442   89.595   4.5351   93.441   2.0035 -3.845627 4.957985 
1 1 1    9   21   24 o   78.089   2.6813   57.183   2.8608   67.580   8.0899   55.697   3.0584   81.637   4.9548   74.541   2.0515 7.095993 5.362686 
1 1 1    9   21   25 o   50.796   6.0580   35.798   2.4614   19.114   10.378   36.793   2.5337   41.031   11.934   60.560   2.0919 -19.52892 12.11592 
1 1 1    9   21   26 o   20.182   5.5102   2.1922   2.1839   5.6602   6.4227   1.7388   2.3223   25.325   9.4507   15.039   5.6688 10.28532 11.02047 
1 1 1    9   21   27 o   24.122   5.3059   5.3206   2.0163   6.8905   6.2412   5.1377   2.1306   26.287   9.3775   21.958   4.9670 4.328650 10.61171 
1 1 1    9   21   28 o   59.103   2.8799   33.935   2.6631   38.805   6.3001   32.876   2.9385   61.139   5.1523   57.066   2.5747 4.072987 5.759744 
1 1 1    9   21   29 o   52.298   3.0048   26.613   2.1251   30.432   5.9978   26.065   2.2725   53.757   5.5786   50.838   2.2351 2.919556 6.009664 
1 1 1    9   21   30 o   27.077   4.9674   8.7381   2.2639   6.2691   5.8578   9.1716   2.4547   24.375   9.0396   29.778   4.1216 -5.402876 9.934877 
1 1 1    9   21   31 o   65.492   2.7554   42.170   2.7317   48.206   6.7189   40.975   2.9899   67.403   4.9841   63.581   2.3513 3.822037 5.510895 
1 1 1    9   21   32 o   25.709   5.1884   0.0000   0.0000  ?   ?    7.3339   2.5743  ?   ?    25.709   5.1884      ?      ? 
1 1 1    9   21   33 o   36.582   5.7382   16.201   2.6865   16.792   8.3642   16.133   2.8368   33.822   10.895   39.342   3.6053 -5.520802 11.47633 
1 1 1    9   21   34 o   26.161   6.3871   8.7462   3.5689   10.033   8.2555   8.4504   3.9578   26.322   10.477   26.001   7.3085 0.3207741 12.77420 
1 1 1    9   22    0 o  131.816   3.2312  169.274   6.9921  184.165   15.328  165.361   7.8572  135.192   5.6907  128.440   3.0626 0.000000 0.000000 
1 1 1    9   22    1 o  160.622   2.6647  257.845   8.2423  261.042   13.682  256.024   10.326  161.358   4.2397  159.887   3.2293 1.471085 5.329463 
1 1 1    9   22    2 o   83.983   2.5070   71.649   3.4717   68.916   7.3755   72.427   3.9348   82.896   4.4487   85.071   2.3127 -2.174767 5.013904 
1 1 1    9   22    3 o  150.942   2.5823  229.672   7.5844  222.116   12.124  234.530   9.7217  148.854   4.0723  153.030   3.1764 -4.176178 5.164639 
1 1 1    9   22    4 o  228.880   3.2102  525.472   13.713  525.515   24.223  525.451   16.635  228.760   5.2943  229.000   3.6320 -0.2407532 6.420390 
1 1 1    9   22    5 o  142.591   2.3976  203.820   6.1826  203.372   11.542  204.000   7.3216  142.427   4.0518  142.756   2.5644 -0.3284912 4.795103 
1 1 1    9   22    6 o  193.264   3.2216  374.698   12.430  375.979   18.148  373.566   17.059  193.556   4.6881  192.972   4.4200 0.5837708 6.443190 
1 1 1    9   22    7 o  170.419   2.9792  291.469   10.147  278.931   14.366  303.950   14.333  166.748   4.3077  174.090   4.1165 -7.341782 5.958349 
1 1 1    9   22    8 o  145.093   2.5121  215.733   7.0772  188.042   11.007  235.249   9.2405  136.932   4.0191  153.254   3.0148 -16.32246 5.024164 
1 1 1    9   22    9 o  255.015   3.5313  649.650   16.709  663.010   29.982  643.631   20.124  256.694   5.8400  253.335   3.9718 3.358627 7.062610 
1 1 1    9   22   10 o  145.630   3.2522  220.484   8.0253  198.617   16.114  227.697   9.2546  140.497   5.7348  150.763   3.0693 -10.26534 6.504473 
1 1 1    9   22   11 o  165.367   2.5679  276.508   7.8054  268.275   14.067  280.171   9.3823  163.484   4.3022  167.250   2.8049 -3.765381 5.135791 
1 1 1    9   22   12 o  152.684   2.4537  238.208   6.9318  221.659   12.207  246.084   8.4214  148.617   4.1068  156.751   2.6862 -8.134064 4.907327 
1 1 1    9   22   13 o  163.417   2.4681  277.118   7.2388  246.266   13.261  290.213   8.6394  156.605   4.2340  170.230   2.5376 -13.62520 4.936212 
1 1 1    9   22   14 o  162.293   2.5627  268.751   7.6973  252.199   13.579  276.587   9.3433  158.442   4.2853  166.143   2.8118 -7.701859 5.125395 
1 1 1    9   22   15 o   69.282   3.7332   48.111   2.4817   48.631   10.020   48.077   2.5615   69.258   7.2341   69.306   1.8480 -0.4842377E-01 7.466425 
1 1 1    9   22   16 o  194.117   4.4074   0.0000   0.0000  ?   ?   378.875   17.111  ?   ?   194.117   4.4074      ?      ? 
1 1 1    9   22   17 o   92.216   2.3948   81.567   3.0154   90.552   8.4212   80.246   3.2296   94.894   4.4372   89.538   1.8035 5.355095 4.789696 
1 1 1    9   22   18 o   86.581   2.7651   85.191   3.1740   62.632   8.2286   89.135   3.4402   78.800   5.2212   94.361   1.8229 -15.56129 5.530274 
1 1 1    9   22   19 o  177.046   2.9670   0.0000   0.0000  ?   ?   314.435   10.506  ?   ?   177.046   2.9670      ?      ? 
1 1 1    9   22   20 o  134.964   2.5008  184.017   5.8977  180.858   11.579  185.124   6.8533  134.027   4.3196  135.902   2.5214 -1.875305 5.001670 
1 1 1    9   22   21 f  101.489   2.3269  103.074   3.4435  104.102   8.6788  102.882   3.7514  101.623   4.2701  101.354   1.8506 0.2687607 4.653897 
1 1 1    9   22   22 o  111.172   2.2613  118.990   3.7428  132.141   9.4069  116.517   4.0797  114.493   4.1081  107.851   1.8914 6.642418 4.522551 
1 1 1    9   22   23 o   84.993   2.5680   73.709   3.1299   71.419   7.9605   74.128   3.4040   83.983   4.7393   86.003   1.9790 -2.020004 5.135900 
1 1 1    9   22   24 o   56.204   3.4834   35.984   2.4088   27.394   6.8397   37.200   2.5737   51.515   6.6385   60.893   2.1133 -9.377895 6.966796 
1 1 1    9   22   25 o   44.172   5.9120   22.690   2.5191   18.787   9.7646   22.969   2.6074   40.562   11.505   47.783   2.7284 -7.221092 11.82405 
1 1 1    9   22   26 o   87.883   3.3348   72.978   3.0046   86.455   11.677   72.022   3.1093   91.049   6.4122   84.717   1.8351 6.332245 6.669654 
1 1 1    9   22   27 o   28.941   5.1094   7.8122   2.0010   10.851   6.3743   7.4801   2.1075   30.807   9.4486   27.076   3.8920 3.730993 10.21875 
1 1 1    9   22   28 o   12.736   4.3328  -2.6336   1.9052  -1.8369   5.4735  -2.7434   2.0323   16.857   7.6183   8.6158   4.1296 8.241005 8.665576 
1 1 1    9   22   29 o   34.549   4.7076   13.414   2.2192   12.765   5.9037   13.521   2.3949   32.711   8.8214   36.388   3.2908 -3.677364 9.415244 
1 1 1    9   22   30 o   34.473   4.5578   12.396   2.2805   14.651   5.7604   11.977   2.4834   34.878   8.3553   34.069   3.6446 0.8083382 9.115595 
1 1 1    9   22   31 o   20.605   5.3628   3.3194   2.2518   7.4209   5.7326   2.5711   2.4486   24.978   8.9797   16.233   5.8654 8.745747 10.72553 
1 1 1    9   22   32 f   44.086   3.2735   0.0000   0.0000  ?   ?    20.110   2.8864  ?   ?    44.086   3.2735      ?      ? 
1 1 1    9   22   33 o   17.046   5.0176   2.3871   2.5731  -7.4625   7.9997   3.5238   2.7175   16.281   7.8877   17.810   6.2041 -1.529478 10.03521 
1 1 1    9   22   34 o   22.183   6.2829   5.8223   3.5395   8.0892   8.6263   5.3634   3.8813   23.696   10.161   20.670   7.3929 3.025408 12.56581 
1 1 1    9   23    0 o  135.290   3.2730  175.077   7.1872  199.576   16.178  169.053   8.0223  140.722   5.7693  129.858   3.0928 0.000000 0.000000 
1 1 1    9   23    1 o  220.005   3.2980  487.225   14.205  478.730   22.416  492.925   18.362  218.312   5.1340  221.697   4.1413 -3.385315 6.596054 
1 1 1    9   23    2 o  131.620   2.3552  169.309   5.4354  182.442   10.860  164.919   6.2784  134.884   4.0257  128.355   2.4457 6.528763 4.710379 
1 1 1    9   23    3 o  197.085   3.3512  389.858   13.208  384.137   18.512  395.789   18.850  195.614   4.7318  198.556   4.7468 -2.942093 6.702422 
1 1 1    9   23    4 o  172.803   2.6323  301.305   8.4331  294.065   14.989  304.658   10.201  171.193   4.3778  174.413   2.9243 -3.219772 5.264632 
1 1 1    9   23    5 f  192.633   2.9514  373.856   11.018  365.580   17.849  378.951   14.005  190.826   4.6768  194.440   3.6014 -3.613678 5.902741 
1 1 1    9   23    6 o   82.461   2.5759   71.244   3.4154   63.002   7.3422   73.519   3.8583   79.219   4.6341   85.704   2.2509 -6.484818 5.151882 
1 1 1    9   23    7 o  114.274   2.4340  130.022   5.1649  133.165   9.2649  128.604   6.2214  115.224   4.0204  113.325   2.7449 1.899727 4.868052 
1 1 1    9   23    8 f  173.935   2.6441  303.863   8.4646  302.055   15.315  304.658   10.157  173.469   4.4143  174.401   2.9120 -0.9320374 5.288246 
1 1 1    9   23    9 o  177.686   2.6956  317.195   8.8017  315.333   15.969  318.007   10.549  177.206   4.5057  178.167   2.9604 -0.9608459 5.391231 
1 1 1    9   23   10 o   89.382   3.1755   76.148   3.6302   85.688   10.973   74.975   3.8468   92.222   5.9493   86.543   2.2225 5.678741 6.350928 
1 1 1    9   23   11 o  107.742   2.3361  113.964   4.1869  120.739   8.9992  112.092   4.7300  109.671   4.1028  105.813   2.2351 3.857384 4.672113 
1 1 1    9   23   12 o   97.658   2.4679  100.138   4.0235   87.507   8.1850  104.162   4.6203   93.321   4.3854  101.994   2.2650 -8.673676 4.935789 
1 1 1    9   23   13 o  166.292   2.7470  275.568   8.6902  284.174   14.885  271.117   10.704  168.152   4.4260  164.433   3.2548 3.719452 5.493939 
1 1 1    9   23   14 o  119.244   2.4819  143.262   5.4871  141.117   9.7738  144.250   6.6306  118.512   4.1235  119.977   2.7633 -1.464233 4.963793 
1 1 1    9   23   15 o   87.027   3.4383   72.008   4.0087   82.107   11.510   70.614   4.2764   90.099   6.3876   83.956   2.5468 6.143242 6.876609 
1 1 1    9   23   16 o   69.930   3.0711   48.996   2.7743   49.402   8.0681   48.941   2.9545   69.947   5.7673   69.912   2.1130 0.3486633E-01 6.142193 
1 1 1    9   23   17 o   61.559   3.3602   40.501   2.6451   35.202   7.4841   41.257   2.8276   58.938   6.3491   64.180   2.2029 -5.241825 6.720399 
1 1 1    9   23   18 o  105.148   2.4824  124.391   4.2711   87.396   8.3635  137.443   4.9678   93.153   4.4891  117.143   2.1204 -23.98996 4.964703 
1 1 1    9   23   19 o   76.551   2.9791   63.939   3.1107   52.359   8.0340   65.981   3.3738   71.940   5.5839   81.163   2.0784 -9.223145 5.958149 
1 1 1    9   23   20 o   69.955   2.9052   47.020   2.8548   52.597   7.7121   46.134   3.0731   72.065   5.3508   67.844   2.2648 4.220444 5.810395 
1 1 1    9   23   21 o   72.974   2.7726   49.158   2.5861   59.738   7.9571   47.909   2.7345   76.796   5.1807   69.151   1.9772 7.645180 5.545142 
1 1 1    9   23   22 o   44.873   4.0745   19.304   2.5156   22.241   6.9931   18.868   2.6961   46.427   7.5314   43.319   3.1119 3.107380 8.148988 
1 1 1    9   23   23 o   92.923   2.5036   84.691   3.6592   91.166   8.5026   83.219   4.0538   94.786   4.4852   91.059   2.2259 3.726669 5.007136 
1 1 1    9   23   24 o   87.209   2.4900   72.171   2.9083   83.243   8.3684   70.650   3.1016   90.477   4.6246   83.941   1.8475 6.536346 4.979979 
1 1 1    9   23   25 o   23.841   5.0359   6.0056   2.0214   4.5527   5.8695   6.2011   2.1531   23.421   8.9579   24.262   4.6039 -0.8407116 10.07172 
1 1 1    9   23   26 o   42.061   4.4919   18.085   2.2789   19.878   6.9132   17.867   2.4138   42.075   8.5130   42.047   2.8703 0.2720261E-01 8.983851 
1 1 1    9   23   27 o   43.974   4.1399   21.108   2.3121   19.887   6.3380   21.296   2.4833   42.070   7.8250   45.879   2.7064 -3.808323 8.279795 
1 1 1    9   23   28 o   44.246   4.1185   22.353   2.3506   19.178   6.1531   22.895   2.5436   40.971   7.7902   47.521   2.6763 -6.549614 8.237050 
1 1 1    9   23   29 o   49.410   3.4405   26.163   2.4503   25.074   6.0892   26.373   2.6766   47.871   6.3599   50.948   2.6268 -3.076080 6.881034 
1 1 1    9   23   30 o   65.397   2.7589   42.612   2.6704   47.302   6.7024   41.727   2.9114   66.625   5.0299   64.169   2.2686 2.455971 5.517841 
1 1 1    9   23   31 o   38.655   5.6267   16.040   2.7398   21.307   8.4729   15.425   2.8953   38.891   10.604   38.419   3.7681 0.4727974 11.25349 
1 1 1    9   23   32 o   50.613   3.0389   0.0000   0.0000  ?   ?    26.460   3.0761  ?   ?    50.613   3.0389      ?      ? 
1 1 1    9   23   33 o   24.679   6.0265   8.6602   3.7727   3.4768   8.2171   10.045   4.2468   21.268   9.4829   28.090   7.4399 -6.821648 12.05306 
1 1 1    9   24    0 o  108.376   4.0342  118.746   8.6903  117.597   12.118  119.963   12.469  107.843   5.6511  108.909   5.7588 0.000000 0.000000 
1 1 1    9   24    1 o  109.760   2.4824  120.693   5.2141  120.935   8.7580  120.561   6.4894  109.809   3.9879  109.711   2.9575 0.9716034E-01 4.964864 
1 1 1    9   24    2 o  129.788   2.8283  168.835   7.3391  163.969   10.222  174.012   10.543  127.860   3.9974  131.717   4.0023 -3.856804 5.656646 
1 1 1    9   24    3 o  178.301   3.1802  318.247   11.320  305.013   15.454  333.572   16.630  174.322   4.4325  182.281   4.5615 -7.958466 6.360398 
1 1 1    9   24    4 o  108.570   2.4032  116.062   4.6231  122.625   9.0452  113.741   5.3787  110.557   4.0907  106.584   2.5232 3.972984 4.806338 
1 1 1    9   24    5 o  105.331   2.5021  116.623   4.7552   98.238   8.4988  125.001   5.7374   98.932   4.2953  111.730   2.5675 -12.79787 5.004145 
1 1 1    9   24    6 o  120.011   2.4018  137.971   5.1038  158.215   10.181  131.176   5.8985  125.570   4.0539  114.453   2.5768 11.11652 4.803596 
1 1 1    9   24    7 o  119.972   2.4926  142.164   5.5260  149.904   10.069  138.828   6.6103  122.216   4.1194  117.727   2.8075 4.489243 4.985135 
1 1 1    9   24    8 o  137.461   2.4377  188.537   5.8911  191.361   11.555  187.545   6.8480  138.069   4.1844  136.853   2.5019 1.215714 4.875344 
1 1 1    9   24    9 o  144.733   3.3390  213.098   7.8758  206.226   17.016  214.972   8.8848  143.007   5.9494  146.460   3.0332 -3.452377 6.677968 
1 1 1    9   24   10 o   70.483   2.9310   49.331   3.0817   50.743   7.5864   49.052   3.3725   70.980   5.3440   69.986   2.4094 0.9936905 5.862085 
1 1 1    9   24   11 o  137.997   2.4264  182.206   5.6829  207.841   12.073  174.910   6.4411  143.842   4.1966  132.153   2.4370 11.68912 4.852859 
1 1 1    9   24   12 o  148.979   3.3262  221.497   7.1551  225.922   18.289  220.697   7.7749  149.539   6.1150  148.419   2.6192 1.120087 6.652350 
1 1 1    9   24   13 o  134.105   2.6198  185.790   6.6143  164.052   11.093  197.782   8.2393  127.745   4.3418  140.465   2.9329 -12.72033 5.239522 
1 1 1    9   24   14 o   57.045   4.4079   28.748   2.9736   38.419   10.199   27.849   3.1087   61.383   8.3080   52.707   2.9490 8.675785 8.815862 
1 1 1    9   24   15 o   87.744   3.5472   77.705   3.8048   77.439   11.741   77.737   4.0218   87.391   6.7173   88.097   2.2826 -0.7065735 7.094496 
1 1 1    9   24   16 o   76.977   2.8646   57.497   3.0407   62.545   8.3462   56.724   3.2651   78.700   5.3025   75.254   2.1694 3.446007 5.729158 
1 1 1    9   24   17 o   90.617   2.5970   82.019   3.1624   83.168   8.7990   81.848   3.3889   90.820   4.8442   90.414   1.8741 0.4066010 5.194037 
1 1 1    9   24   18 o   65.164   4.3323   43.513   2.7664   42.595   10.801   43.578   2.8618   64.376   8.3886   65.952   2.1696 -1.576370 8.664668 
1 1 1    9   24   19 o   42.625   5.1865   23.217   2.6214   13.785   7.4060   24.568   2.8028   35.774   9.9787   49.476   2.8325 -13.70233 10.37296 
1 1 1    9   24   20 o   64.434   3.3937   46.265   3.2159   35.742   7.4441   48.679   3.5659   59.210   6.2862   69.658   2.5595 -10.44776 6.787310 
1 1 1    9   24   21 o   29.267   5.4230   9.1731   2.5410   7.4634   6.9135   9.4401   2.7323   27.986   9.8811   30.549   4.4719 -2.563292 10.84591 
1 1 1    9   24   22 o   43.810   4.7080   22.189   2.5380   17.453   6.9862   22.909   2.7241   39.899   8.9730   47.722   2.8542 -7.822716 9.415980 
1 1 1    9   24   23 f  100.838   2.4513  104.740   3.8370   99.311   8.7849  106.019   4.2653   98.885   4.4420  102.791   2.0748 -3.905609 4.902648 
1 1 1    9   24   24 o   46.764   3.7168   21.360   2.2048   24.003   6.6756   21.037   2.3359   47.815   6.9806   45.714   2.5550 2.101597 7.433516 
1 1 1    9   24   25 o   60.080   4.3449   46.065   2.5310   28.654   8.6903   47.679   2.6457   51.270   8.4750   68.891   1.9202 -17.62063 8.689836 
1 1 1    9   24   26 o   51.061   3.5159   27.566   2.3587   26.408   6.5657   27.738   2.5275   49.697   6.6058   52.425   2.4105 -2.728535 7.031836 
1 1 1    9   24   27 o   37.582   4.3766   14.445   2.2064   16.718   6.0138   14.092   2.3718   37.984   8.1513   37.180   3.1896 0.8038406 8.753125 
1 1 1    9   24   28 o   19.391   5.3309   2.0120   2.1195   6.8687   5.9543   1.3073   2.2681   24.883   9.1311   13.899   5.5043 10.98433 10.66185 
1 1 1    9   24   29 o   26.705   4.7328   9.7604   2.2728   3.4010   5.8896   10.873   2.4636   21.023   8.6680   32.388   3.8033 -11.36561 9.465665 
1 1 1    9   24   30 o   29.923   5.0525   10.785   2.4351   9.8560   5.9853   10.969   2.6657   27.559   9.2233   32.287   4.1281 -4.728403 10.10492 
1 1 1    9   24   31 o   16.939   5.4260   0.4128   2.5629   1.7022   7.8334   0.2582   2.7122   20.761   9.2576   13.117   5.6625 7.644088 10.85203 
1 1 1    9   24   32 o   20.092   6.2684   0.0000   0.0000  ?   ?    4.7549   2.7895  ?   ?    20.092   6.2684      ?      ? 
1 1 1    9   25    0 o   81.828   3.5615   63.402   4.6002   75.456   10.749   60.699   5.0899   86.000   6.3177   77.657   3.2899 0.000000 0.000000 
1 1 1    9   25    1 o   91.713   2.6345   86.757   4.5059   77.456   7.7264   91.551   5.5468   87.829   4.3985   95.597   2.9011 -7.767487 5.269089 
1 1 1    9   25    2 o  108.117   2.3464  117.897   4.4203  115.673   8.7154  118.668   5.1289  107.363   4.0588  108.870   2.3555 -1.507011 4.692837 
1 1 1    9   25    3 o  181.394   3.1181  330.568   11.300  326.821   16.310  334.026   15.670  180.386   4.5210  182.402   4.2955 -2.016342 6.236182 
1 1 1    9   25    4 o  266.195   3.8649  716.404   20.179  696.636   31.570  730.059   26.238  262.897   6.0043  269.494   4.8680 -6.596771 7.729735 
1 1 1    9   25    5 f  177.410   2.7376  311.543   8.7722  325.812   16.595  306.010   10.334  180.064   4.6082  174.756   2.9567 5.308014 5.475119 
1 1 1    9   25    6 f  139.230   2.8944  194.472   8.0279  196.447   11.920  192.834   10.860  139.852   4.2617  138.607   3.9176 1.245010 5.788705 
1 1 1    9   25    7 o   71.550   3.6130   51.642   5.0793   50.906   7.9321   52.154   6.6130   71.071   5.5804   72.028   4.5906 -0.9563599 7.225926 
1 1 1    9   25    8 o   73.904   2.4389   0.0000   0.0000  ?   ?    54.701   3.6049  ?   ?    73.904   2.4389      ?      ? 
1 1 1    9   25    9 o  126.320   3.3948  158.740   6.5054  163.318   15.673  157.787   7.1504  127.161   6.1627  125.479   2.8493 1.681679 6.789529 
1 1 1    9   25   10 o   98.460   2.6305  102.741   4.2176   87.981   8.8297  107.104   4.8007   93.508   4.7214  103.413   2.3211 -9.905495 5.261098 
1 1 1    9   25   11 o  132.271   2.5296  172.057   5.6979  182.351   11.843  168.957   6.4996  134.672   4.3970  129.869   2.5024 4.803040 5.059160 
1 1 1    9   25   12 o   55.306   4.0223   34.091   2.9972   26.606   7.7425   35.410   3.2506   51.168   7.5658   59.443   2.7342 -8.275341 8.044672 
1 1 1    9   25   13 o   67.684   3.5715   51.860   3.3106   38.569   8.2774   54.390   3.6121   61.686   6.7093   73.683   2.4511 -11.99752 7.143038 
1 1 1    9   25   14 o   95.946   3.5552   92.602   4.7291   93.170   12.642   92.509   5.0993   95.824   6.5966   96.068   2.6540 -0.2437744 7.110435 
1 1 1    9   25   15 o   81.794   2.8688   66.050   3.5926   69.249   8.5951   65.373   3.9547   82.821   5.1890   80.768   2.4482 2.053116 5.737532 
1 1 1    9   25   16 o   73.805   2.9699   51.790   3.1177   59.255   8.3431   50.578   3.3612   76.564   5.4484   71.046   2.3655 5.518593 5.939776 
1 1 1    9   25   17 o  130.179   3.5092  187.677   7.4797  142.088   14.957  202.880   8.6373  118.201   6.3270  142.158   3.0379 -23.95714 7.018498 
1 1 1    9   25   18 o   89.936   2.6856   79.482   3.3498   84.147   9.0700   78.745   3.6047   91.217   4.9717   88.654   2.0330 2.562096 5.371262 
1 1 1    9   25   19 o   73.456   2.8736   52.677   2.6544   56.699   8.0831   52.191   2.8102   74.740   5.4075   72.173   1.9469 2.566643 5.747285 
1 1 1    9   25   20 o   72.256   2.8553   50.454   2.6859   55.818   7.9083   49.755   2.8557   74.065   5.3387   70.448   2.0268 3.617020 5.710523 
1 1 1    9   25   21 o   85.846   2.4497   73.937   3.0513   74.931   7.7349   73.754   3.3206   85.929   4.5007   85.763   1.9359 0.1662445 4.899429 
1 1 1    9   25   22 o   81.524   2.6452   65.086   3.3776   70.717   7.9054   63.829   3.7357   83.333   4.7433   79.715   2.3431 3.618515 5.290457 
1 1 1    9   25   23 o   24.712   4.5653   8.3928   2.1248  -2.4387   6.5834   9.6523   2.2449   18.566   8.3748   30.858   3.6374 -12.29240 9.130624 
1 1 1    9   25   24 o   60.787   3.1554   40.259   2.5453   34.652   6.8380   41.161   2.7424   57.602   5.9356   63.972   2.1434 -6.370075 6.310711 
1 1 1    9   25   25 f   63.973   2.9648   41.415   2.4763   42.919   7.1114   41.208   2.6417   63.968   5.5586   63.978   2.0645 -0.1008224E-01 5.929579 
1 1 1    9   25   26 o   68.764   2.7682   49.708   2.6085   47.123   6.9182   50.136   2.8163   66.985   5.1640   70.543   1.9962 -3.557701 5.536363 
1 1 1    9   25   27 o   37.054   4.3452   12.293   2.2631   19.619   6.2464   11.186   2.4281   41.146   7.8714   32.963   3.6830 8.183468 8.690449 
1 1 1    9   25   28 f   60.100   3.0700   39.941   2.9562   34.018   6.2408   41.654   3.3567   56.206   5.5517   63.994   2.6227 -7.787804 6.140048 
1 1 1    9   25   29 o   24.732   5.2940   6.4430   2.2521   8.6588   5.8968   6.0647   2.4368   26.211   9.1382   23.253   5.3480 2.958174 10.58809 
1 1 1    9   25   30 o   45.303   5.6135   27.796   2.7972   20.655   8.6583   28.629   2.9557   37.767   10.873   52.839   2.7969 -15.07176 11.22693 
1 1 1    9   25   31 o   40.140   6.0994   24.184   4.0399   15.692   9.1251   26.254   4.5056   30.984   11.310   49.296   4.5699 -18.31184 12.19871 
1 1 1    9   26    0 o   93.322   4.5563   87.946   8.3691   76.160   11.280  102.378   12.482   86.287   6.6131  100.356   6.2695 0.000000 0.000000 
1 1 1    9   26    1 o  159.353   3.0549  254.906   9.7306  261.454   14.055  248.879   13.485  161.310   4.3565  157.396   4.2838 3.914398 6.109797 
1 1 1    9   26    2 o  103.453   2.4957  104.645   4.5997  113.358   8.9726  101.538   5.3572  106.231   4.2232  100.676   2.6606 5.554268 4.991399 
1 1 1    9   26    3 o   73.097   3.1887   53.924   4.3081   53.134   7.7158   54.281   5.1930   72.634   5.3114   73.560   3.5298 -0.9257965 6.377348 
1 1 1    9   26    4 o  113.273   2.6402  126.607   5.4918  134.201   10.131  123.447   6.5354  115.563   4.3832  110.984   2.9443 4.578384 5.280314 
1 1 1    9   26    5 o  121.478   3.1870  141.488   5.3571  158.075   14.740  138.964   5.7504  125.165   5.8881  117.792   2.4409 7.372902 6.373977 
1 1 1    9   26    6 o   83.984   2.8302   69.159   3.6527   73.493   8.7295   68.239   4.0218   85.428   5.1093   82.541   2.4362 2.887131 5.660413 
1 1 1    9   26    7 o   69.621   4.4805   47.378   4.2286   51.291   11.811   46.802   4.5289   70.934   8.3252   68.307   3.3150 2.627007 8.960935 
1 1 1    9   26    8 o   88.728   2.7128   81.061   3.8565   75.697   8.4490   82.472   4.3343   86.715   4.8717   90.741   2.3883 -4.026237 5.425623 
1 1 1    9   26    9 o   90.668   3.1438   79.433   5.5329   96.108   9.2816   70.241   6.8912   97.726   4.7488   83.611   4.1210 14.11524 6.287589 
1 1 1    9   26   10 o  160.731   2.9586  244.490   8.9310  303.932   16.278  218.890   10.682  173.790   4.6832  147.672   3.6170 26.11794 5.917290 
1 1 1    9   26   11 o  153.506   3.1416   0.0000   0.0000  ?   ?   236.353   9.6452  ?   ?   153.506   3.1416      ?      ? 
1 1 1    9   26   12 o  138.029   2.9556  192.392   8.0961  184.990   12.095  198.401   10.898  135.557   4.4612  140.500   3.8782 -4.942276 5.911223 
1 1 1    9   26   13 o   87.518   3.7900   73.063   6.3872   62.493   7.8433   93.873   11.005   78.706   4.9827   96.330   5.7122 -17.62459 7.580007 
1 1 1    9   26   14 o   91.579   3.8449   77.463   4.5991   94.832   13.812   75.297   4.8775   96.506   7.1562   86.651   2.8144 9.854218 7.689788 
1 1 1    9   26   15 o   48.028   5.0511   26.410   3.1485   20.604   8.1414   27.431   3.4141   43.793   9.5596   52.263   3.2663 -8.469788 10.10219 
1 1 1    9   26   16 o   37.053   5.7060   16.405   3.0027   10.942   8.0913   17.278   3.2336   32.682   10.724   41.424   3.9031 -8.742104 11.41207 
1 1 1    9   26   17 o   49.074   6.0765   27.219   2.5949   23.232   10.980   27.455   2.6705   45.832   11.882   52.316   2.5523 -6.484203 12.15291 
1 1 1    9   26   18 o   57.583   3.8018   34.508   2.8105   32.569   8.0670   34.776   2.9984   56.298   7.1645   58.869   2.5467 -2.570469 7.603693 
1 1 1    9   26   19 o   60.728   3.3327   37.997   2.5540   36.699   7.5219   38.167   2.7153   59.778   6.2915   61.677   2.2012 -1.899105 6.665462 
1 1 1    9   26   20 o   46.211   4.6152   25.988   2.4822   17.883   6.9763   27.162   2.6560   40.428   8.8699   51.994   2.5541 -11.56637 9.230345 
1 1 1    9   26   21 o   61.172   3.3840   42.437   2.6611   32.656   7.2026   43.983   2.8637   56.157   6.4129   66.186   2.1634 -10.02881 6.767956 
1 1 1    9   26   22 o   58.160   3.3873   35.917   2.7205   32.833   7.0922   36.450   2.9459   56.135   6.3170   60.185   2.4474 -4.049198 6.774528 
1 1 1    9   26   23 o   36.623   4.9682   14.821   2.2122   14.030   6.7597   14.916   2.3411   34.856   9.4570   38.390   3.0491 -3.534321 9.936433 
1 1 1    9   26   24 o   22.085   5.4532   4.8427   2.1358   2.1083   7.5904   5.0778   2.2257   22.514   9.5886   21.657   5.1970 0.8566418 10.90642 
1 1 1    9   26   25 o   18.483   5.3907   0.9418   2.0650   5.9932   6.5512   0.3846   2.1759   24.611   9.4490   12.355   5.1918 12.25621 10.78141 
1 1 1    9   26   26 o   45.370   3.7654   21.390   2.2451   22.419   6.3518   21.243   2.4000   44.989   7.0593   45.751   2.6229 -0.7617302 7.530791 
1 1 1    9   26   27 o   59.641   3.1250   39.691   2.6863   33.624   6.4648   40.957   2.9534   55.709   5.8023   63.574   2.3228 -7.865181 6.249956 
1 1 1    9   26   28 o   38.761   4.7413   17.059   2.9418   17.276   6.2236   16.997   3.3382   37.288   8.5269   40.234   4.1485 -2.945774 9.482552 
1 1 1    9   26   29 o   29.291   5.1522   11.535   2.8331   6.9880   6.2144   12.728   3.1831   24.074   9.2145   34.507   4.6122 -10.43305 10.30435 
1 1 1    9   26   30 o   24.834   6.4205   6.3961   3.0388   12.374   8.7926   5.5852   3.2383   28.150   10.916   21.518   6.7621 6.631813 12.84104 
1 1 1    9   26   31 o   19.604   6.1297   2.5679   3.7755   6.5353   8.8310   1.6805   4.1764   22.764   10.021   16.444   7.0613 6.320055 12.25931 
1 1 1    9   27    0 o   79.320   7.0844   64.841   11.069   64.841   11.069  ?   ?    79.320   7.0844  ?   ?  0.000000 0.000000 
1 1 1    9   27    1 o   79.342   4.1568   63.402   5.5660   63.863   11.561   63.263   6.3504   79.324   7.2875   79.360   4.0010 -0.3529358E-01 8.313537 
1 1 1    9   27    2 o   67.611   3.3583   45.567   3.7540   46.783   8.0700   45.231   4.2407   68.062   5.9284   67.160   3.1572 0.9019012 6.716687 
1 1 1    9   27    3 o   58.745   3.7649   33.607   3.8504   37.205   7.8186   32.455   4.4241   60.643   6.4465   56.848   3.8911 3.794388 7.529795 
1 1 1    9   27    4 o   95.028   2.6586   86.235   4.1638   98.603   9.2251   83.071   4.6662   98.998   4.6593   91.059   2.5622 7.938515 5.317273 
1 1 1    9   27    5 o  131.543   2.5243  168.304   5.6832  184.074   11.813  163.554   6.4828  135.313   4.3650  127.773   2.5368 7.539780 5.048669 
1 1 1    9   27    6 o   75.280   3.0360   54.093   3.5004   61.531   8.5360   52.589   3.8380   78.113   5.4639   72.447   2.6488 5.666267 6.072092 
1 1 1    9   27    7 o  169.336   3.7879  286.290   10.351  293.961   22.989  284.340   11.592  170.335   6.7480  168.336   3.4432 1.999863 7.575751 
1 1 1    9   27    8 o  138.617   2.6063  196.260   6.4474  185.506   12.124  200.501   7.6130  135.792   4.4643  141.443   2.6912 -5.651657 5.212691 
1 1 1    9   27    9 o   62.784   3.7739   37.107   3.8370   44.470   8.7906   35.374   4.2647   66.215   6.6379   59.352   3.5927 6.862904 7.547843 
1 1 1    9   27   10 f  166.728   3.0572  276.961   9.9567  292.718   16.084  267.171   12.678  170.431   4.7187  163.025   3.8883 7.405716 6.114338 
1 1 1    9   27   11 o  118.617   2.6481  140.550   5.2578  142.963   11.087  139.850   5.9722  119.110   4.6540  118.124   2.5279 0.9856262 5.296197 
1 1 1    9   27   12 o   92.999   2.8839   93.560   4.2999   76.030   9.0521   98.667   4.8864   86.774   5.2159   99.224   2.4623 -12.44979 5.767872 
1 1 1    9   27   13 o   53.569   6.2184   35.906   4.7050   21.697   10.570   39.417   5.2542   44.572   11.707   62.566   4.1989 -17.99374 12.43682 
1 1 1    9   27   14 o   32.707   5.5615   13.192   2.9884   6.3348   7.5641   14.460   3.2530   27.542   10.260   37.872   4.2948 -10.32971 11.12308 
1 1 1    9   27   15 o   34.389   6.0911   12.284   3.3457   11.862   8.5358   12.360   3.6367   33.839   11.014   34.939   5.2044 -1.100086 12.18213 
1 1 1    9   27   16 o   35.664   6.8954   11.811   2.9876   14.222   11.971   11.650   3.0852   37.375   13.021   33.953   4.5434 3.421822 13.79084 
1 1 1    9   27   17 o   41.644   5.4695   20.851   3.0227   14.721   7.9350   21.891   3.2692   36.668   10.362   46.620   3.5063 -9.951817 10.93903 
1 1 1    9   27   18 o   95.283   2.6977   88.348   3.9963   97.285   9.4753   86.414   4.4075   97.798   4.8443   92.768   2.3756 5.030296 5.395437 
1 1 1    9   27   19 o   42.761   4.6665   17.285   3.0177   22.340   7.3235   16.252   3.3120   45.465   8.3675   40.058   4.1340 5.406487 9.332976 
1 1 1    9   27   20 o   38.077   5.0897   16.921   2.6487   13.342   6.8378   17.553   2.8730   34.490   9.5778   41.665   3.4477 -7.174408 10.17946 
1 1 1    9   27   21 o   35.569   5.1284   13.308   2.7334   14.053   6.7189   13.160   2.9922   35.199   9.3741   35.940   4.1627 -0.7405281 10.25682 
1 1 1    9   27   22 o   39.586   4.8304   17.528   2.2874   16.102   6.8478   17.707   2.4268   37.332   9.2152   41.840   2.9001 -4.508286 9.660728 
1 1 1    9   27   23 o   28.913   5.1973   7.9513   2.0830   10.970   6.5058   7.6065   2.1988   30.601   9.5781   27.224   4.0383 3.376192 10.39461 
1 1 1    9   27   24 o   34.314   4.7156   15.790   2.2245   8.9374   5.6474   17.049   2.4202   27.680   8.9562   40.949   2.9551 -13.26928 9.431152 
1 1 1    9   27   25 o   41.847   4.9142   22.792   2.6808   15.024   6.6674   24.290   2.9279   34.888   9.3595   48.806   2.9995 -13.91856 9.828359 
1 1 1    9   27   26 o   27.192   5.5305   6.2313   2.5210   14.334   6.3624   4.7222   2.7457   33.831   9.1731   20.553   6.1808 13.27847 11.06109 
1 1 1    9   27   27 o   19.698   5.8649   0.9621   4.0914   6.5750   6.3761  -2.9665   5.3344   24.055   9.3027   15.340   7.1447 8.714674 11.72975 
1 1 1    9   27   28 o   42.382   4.6431   21.559   3.0427   18.657   6.3622   22.419   3.4646   38.453   8.4995   46.311   3.7406 -7.857353 9.286201 
1 1 1    9   27   29 f   16.116   5.4033  -1.0248   2.9572  -0.9534   8.8374  -1.0338   3.1381   19.668   9.1741   12.563   5.7113 7.104743 10.80659 
1 1 1    9   27   30 o   23.123   6.5170   6.2274   3.7293   10.078   8.9972   5.4287   4.0979   25.352   10.600   20.893   7.5841 4.458712 13.03402 
1 1 1    9   28    0 o  142.263   6.2242  204.692   17.636  204.692   17.636  ?   ?   142.263   6.2242  ?   ?  0.000000 0.000000 
1 1 1    9   28    1 o   78.148   3.5251   63.288   5.2547   55.036   8.5248   68.345   6.6732   73.824   5.7738   82.472   4.0457 -8.648430 7.050160 
1 1 1    9   28    2 f   82.864   3.0084   69.323   4.0766   68.531   8.8142   69.539   4.5980   82.433   5.3463   83.295   2.7600 -0.8623734 6.016702 
1 1 1    9   28    3 o   29.510   6.6764   8.5480   4.1123   8.8021   7.9971   8.4566   4.7947   30.598   10.644   28.423   8.0620 2.175365 13.35278 
1 1 1    9   28    4 o   76.290   3.2182   55.559   4.0436   63.999   8.9780   53.412   4.5290   79.606   5.6391   72.974   3.1031 6.631859 6.436496 
1 1 1    9   28    5 o   93.063   2.8768   81.346   4.1110   96.255   10.081   78.373   4.5023   97.690   5.1599   88.436   2.5455 9.254288 5.753645 
1 1 1    9   28    6 o   80.914   4.2571   60.150   4.2704   74.497   13.646   58.593   4.4962   85.394   7.9901   76.434   2.9412 8.959961 8.514221 
1 1 1    9   28    7 o   83.812   3.1123   67.163   3.8611   76.150   9.8177   65.518   4.1996   86.777   5.6569   80.847   2.5972 5.929298 6.224631 
1 1 1    9   28    8 o   62.397   3.9733   41.719   3.4761   36.094   8.8058   42.758   3.7834   59.502   7.3996   65.292   2.8973 -5.789856 7.946566 
1 1 1    9   28    9 o   85.320   3.2407   75.598   4.6459   69.129   9.4728   77.647   5.3310   82.665   5.7296   87.975   3.0299 -5.309517 6.481397 
1 1 1    9   28   10 o   48.333   4.5565   21.334   3.1738   27.355   8.5579   20.374   3.4175   51.648   8.2848   45.018   3.7958 6.630505 9.112953 
1 1 1    9   28   11 o   99.481   2.7818   93.804   4.2369  108.826   10.381   90.801   4.6411  103.789   5.0009   95.174   2.4382 8.615120 5.563585 
1 1 1    9   28   12 o   64.218   4.5107   38.243   3.3302   46.841   11.529   37.460   3.4785   67.342   8.5604   61.094   2.8468 6.248741 9.021322 
1 1 1    9   28   13 o   31.685   6.8268   10.568   3.7642   7.1812   10.711   11.045   4.0207   30.983   12.042   32.388   6.4358 -1.405191 13.65356 
1 1 1    9   28   14 o   62.082   3.8056   37.175   3.2683   41.870   8.9890   36.460   3.5085   63.911   7.0324   60.253   2.9114 3.658203 7.611282 
1 1 1    9   28   15 o   39.281   5.8191   18.982   3.3685   11.932   8.3528   20.352   3.6811   33.660   10.892   44.902   4.0990 -11.24253 11.63810 
1 1 1    9   28   16 o   27.200   5.6961   8.4319   2.8301   3.4357   7.8220   9.1844   3.0358   24.821   10.071   29.579   5.3260 -4.757961 11.39227 
1 1 1    9   28   17 o   82.458   2.9842   70.336   3.7420   66.595   8.7833   71.166   4.1361   80.740   5.4392   84.175   2.4568 -3.434891 5.968337 
1 1 1    9   28   18 o  115.996   2.6531  137.974   5.5112  131.815   10.321  140.431   6.5182  113.857   4.5326  118.136   2.7588 -4.279099 5.306118 
1 1 1    9   28   19 o   47.493   3.8694   19.922   2.5782   28.315   7.3182   18.733   2.7548   51.927   7.0466   43.059   3.1989 8.867462 7.738726 
1 1 1    9   28   20 o   88.005   2.6179   78.908   3.2884   78.322   8.4418   79.012   3.5704   87.329   4.8333   88.681   2.0131 -1.352577 5.235794 
1 1 1    9   28   21 o   51.770   3.6706   28.147   2.5674   27.415   6.9490   28.263   2.7629   50.642   6.8609   52.899   2.6115 -2.257195 7.341114 
1 1 1    9   28   22 o   22.892   4.9744   6.2117   2.1184   1.0030   6.5745   6.8151   2.2377   20.474   8.8271   25.311   4.5894 -4.836863 9.948857 
1 1 1    9   28   23 o   66.522   3.8917   42.773   3.1530   52.372   10.110   41.739   3.3185   68.853   7.3417   64.190   2.5849 4.662445 7.783432 
1 1 1    9   28   24 o   64.165   4.5870   46.568   3.2473   42.754   10.641   46.960   3.4100   60.285   8.8253   68.045   2.5057 -7.759861 9.174085 
1 1 1    9   28   25 o   30.090   5.1507   12.256   2.9309   5.8217   6.3419   14.003   3.3050   23.682   9.2531   36.497   4.5277 -12.81473 10.30146 
1 1 1    9   28   26 o   39.388   5.0746   20.794   2.7382   13.847   6.6776   22.198   3.0022   32.365   9.6200   46.412   3.2343 -14.04689 10.14916 
1 1 1    9   28   27 o   27.180   6.4560   8.6513   4.2305   14.671   6.8232   4.8919   5.3919   32.814   9.7184   21.547   8.5015 11.26659 12.91210 
1 1 1    9   28   28 o   41.474   5.0123   20.276   3.4736   21.313   6.9150   19.925   4.0173   40.084   8.8620   42.863   4.6862 -2.778641 10.02470 
1 1 1    9   28   29 f   22.146   6.3685   6.1651   4.5521   1.3736   8.8949   7.8654   5.2986   20.298   9.3655   23.994   8.6323 -3.696276 12.73690 
1 1 1    9   29    0 o   61.166   10.635   40.919   11.926   40.919   11.926  ?   ?    61.166   10.635  ?   ?  0.000000 0.000000 
1 1 1    9   29    1 o  127.285   3.4648  160.752   6.1769  167.155   16.447  159.700   6.6648  128.354   6.4069  126.216   2.6402 2.138130 6.929550 
1 1 1    9   29    2 o  139.377   2.8668  195.445   7.9646  175.005   11.130  216.898   11.402  131.872   4.2200  146.882   3.8814 -15.00946 5.733567 
1 1 1    9   29    3 o  141.330   3.2217  200.980   9.0950  205.638   13.257  196.837   12.501  142.856   4.6399  139.803   4.4709 3.052505 6.443421 
1 1 1    9   29    4 o   46.520   5.8094   26.801   3.6309   16.839   9.0289   28.723   3.9656   39.576   11.011   53.464   3.7087 -13.88776 11.61884 
1 1 1    9   29    5 o   93.687   4.3175   91.360   4.8290   85.880   15.047   91.989   5.0988   91.583   8.2147   95.791   2.6614 -4.207466 8.635031 
1 1 1    9   29    6 o   74.027   3.5655   56.164   3.8802   54.027   9.5505   56.586   4.2465   72.938   6.5470   75.115   2.8266 -2.176811 7.131089 
1 1 1    9   29    7 o   59.794   4.0148   35.442   3.5507   37.328   8.8663   35.082   3.8749   60.478   7.3302   59.109   3.2778 1.369576 8.029638 
1 1 1    9   29    8 o   53.454   4.5794   28.823   3.6278   29.430   8.9553   28.704   3.9679   53.483   8.3722   53.425   3.7135 0.5771637E-01 9.158811 
1 1 1    9   29    9 o  125.520   2.7556  154.161   6.0726  167.972   12.131  149.543   7.0148  128.975   4.7029  122.065   2.8734 6.909477 5.511229 
1 1 1    9   29   10 o   35.376   5.8317   16.083   3.2016   6.9480   8.5853   17.559   3.4505   29.010   10.907   41.741   4.1332 -12.73113 11.66345 
1 1 1    9   29   11 o  103.023   2.5531   0.0000   0.0000  ?   ?   106.465   5.2606  ?   ?   103.023   2.5531      ?      ? 
1 1 1    9   29   12 o   72.895   4.3658   48.985   3.9848   61.260   12.591   47.619   4.2007   76.950   8.1813   68.841   3.0510 8.108772 8.731686 
1 1 1    9   29   13 o   86.499   2.5104   0.0000   0.0000  ?   ?    75.087   4.3429  ?   ?    86.499   2.5104      ?      ? 
1 1 1    9   29   14 o   87.558   3.1197   80.845   4.1032   72.892   9.6535   82.599   4.5331   84.428   5.7170   90.688   2.4993 -6.260315 6.239428 
1 1 1    9   29   15 o   60.474   6.5502   51.414   4.2001   25.758   12.310   54.795   4.4683   47.171   12.746   73.777   3.0282 -26.60599 13.10034 
1 1 1    9   29   16 o  150.206   3.1334   0.0000   0.0000  ?   ?   227.329   9.4132  ?   ?   150.206   3.1334      ?      ? 
1 1 1    9   29   17 o   40.812   5.2024   17.474   2.8529   18.280   7.7485   17.347   3.0685   40.243   9.7219   41.380   3.7076 -1.137119 10.40487 
1 1 1    9   29   18 o   77.184   3.0302   59.452   3.7331   62.941   8.4548   58.607   4.1606   78.117   5.4117   76.251   2.7282 1.865631 6.060487 
1 1 1    9   29   19 o   49.281   4.3454   27.725   2.7049   22.972   7.2164   28.501   2.9176   45.433   8.2457   53.129   2.7458 -7.696213 8.690839 
1 1 1    9   29   20 o   35.662   5.0707   15.560   2.2839   11.662   6.6770   16.076   2.4305   31.517   9.6711   39.808   3.0528 -8.290720 10.14147 
1 1 1    9   29   21 o   35.216   5.2971   16.849   2.9174   8.7099   6.9501   18.590   3.2143   27.841   9.8994   42.591   3.7735 -14.75017 10.59416 
1 1 1    9   29   22 o   71.196   2.9667   58.453   3.2877   42.474   6.8947   63.156   3.7404   63.356   5.4412   79.037   2.3662 -15.68156 5.933480 
1 1 1    9   29   23 o   36.921   5.1202   17.245   2.6783   12.840   6.6544   18.096   2.9258   31.898   9.6282   41.943   3.4878 -10.04517 10.24042 
1 1 1    9   29   24 o   50.490   5.7433   30.245   2.9655   29.083   10.219   30.352   3.0989   46.444   11.130   54.536   2.8411 -8.092121 11.48660 
1 1 1    9   29   25 o   37.393   4.9485   14.731   2.6717   18.676   6.8322   14.018   2.9028   38.196   9.0673   36.589   3.9667 1.607220 9.896998 
1 1 1    9   29   26 o   41.078   4.9620   21.221   3.0530   16.936   6.6351   22.372   3.4386   35.881   9.2022   46.275   3.7154 -10.39382 9.923907 
1 1 1    9   29   27 o   21.036   5.8042   5.0771   3.4639   2.7832   6.6984   5.9145   4.0470   20.120   8.7933   21.952   7.5783 -1.832476 11.60830 
1 1 1    9   29   28 o   30.578   5.9579   12.900   3.1169   11.952   9.1827   13.024   3.3137   26.790   10.897   34.366   4.8211 -7.575960 11.91582 
1 1 1    9   30    0 o   82.461   5.6878   70.657   9.1955   64.777   12.738   77.055   13.288   78.700   8.2546   86.222   7.8271 0.000000 0.000000 
1 1 1    9   30    1 o   47.249   5.0804   23.631   3.4772   22.423   8.2816   23.890   3.8312   45.774   9.3694   48.725   3.9315 -2.951298 10.16082 
1 1 1    9   30    2 o   92.800   2.8132   0.0000   0.0000  ?   ?    86.399   5.2213  ?   ?    92.800   2.8132      ?      ? 
1 1 1    9   30    3 o  149.010   3.3100   0.0000   0.0000  ?   ?   223.066   9.8644  ?   ?   149.010   3.3100      ?      ? 
1 1 1    9   30    4 o   53.398   5.7297   34.897   3.8250   23.289   9.9628   36.904   4.1424   46.200   10.938   60.595   3.4181 -14.39439 11.45947 
1 1 1    9   30    5 o  106.303   2.9369  116.079   5.4168  109.387   10.625  118.430   6.2966  103.983   5.1089  108.622   2.8984 -4.638260 5.873764 
1 1 1    9   30    6 o  119.717   2.5941   0.0000   0.0000  ?   ?   143.760   6.2111  ?   ?   119.717   2.5941      ?      ? 
1 1 1    9   30    7 o   64.256   4.4409   44.572   4.7239   37.407   9.5744   46.878   5.4310   60.293   7.9399   68.219   3.9806 -7.926403 8.881783 
1 1 1    9   30    8 o   53.759   5.3869   35.027   3.5677   23.956   9.3969   36.891   3.8564   46.927   10.293   60.591   3.1823 -13.66483 10.77388 
1 1 1    9   30    9 o   52.786   5.2621   36.296   3.5428   19.820   8.4460   39.814   3.9027   42.628   10.057   62.944   3.1001 -20.31595 10.52413 
1 1 1    9   30   10 f   29.962   6.9568   8.1590   3.2908   8.5432   11.242   8.1230   3.4415   32.256   12.380   27.667   6.3505 4.589584 13.91353 
1 1 1    9   30   11 o   59.968   5.2361   36.329   3.8622   38.240   11.894   36.103   4.0835   60.063   9.9013   59.873   3.4101 0.1891899 10.47212 
1 1 1    9   30   12 o   64.661   4.8915   40.023   3.5340   47.365   12.457   39.380   3.6854   66.763   9.3291   62.559   2.9456 4.204178 9.783031 
1 1 1    9   30   13 f   43.736   5.1979   16.585   3.1723   26.009   8.8619   15.200   3.3975   48.756   9.4245   38.717   4.3876 10.03905 10.39576 
1 1 1    9   30   14 o   96.711   3.8190   88.256   4.8632  105.959   14.356   85.961   5.1689  100.986   7.1079   92.437   2.7959 8.549141 7.638010 
1 1 1    9   30   15 f   45.701   5.2166   23.763   3.4394   19.929   7.9976   24.632   3.8097   42.110   9.6910   49.291   3.8645 -7.180317 10.43311 
1 1 1    9   30   16 o   38.422   5.6048   17.723   2.9599   13.327   7.9547   18.429   3.1889   34.226   10.567   42.618   3.7413 -8.391598 11.20955 
1 1 1    9   30   17 o   62.956   3.7430   43.589   3.5472   36.832   8.1255   45.180   3.9428   59.042   6.8811   66.870   2.9481 -7.828075 7.486066 
1 1 1    9   30   18 o   58.734   3.5760   35.451   3.3199   36.338   7.5233   35.237   3.6995   58.532   6.4266   58.936   3.1386 -0.4036140 7.152092 
1 1 1    9   30   19 o   35.221   5.2632   15.053   2.3836   11.704   7.0798   15.482   2.5314   31.429   10.014   39.014   3.2442 -7.585367 10.52634 
1 1 1    9   30   20 o   29.774   5.2988   10.987   2.6161   7.1946   6.8020   11.645   2.8341   25.987   9.7202   33.561   4.2223 -7.574516 10.59766 
1 1 1    9   30   21 o   33.990   5.1583   15.928   2.6427   8.2415   6.7059   17.341   2.8754   26.854   9.7063   41.126   3.4958 -14.27218 10.31662 
1 1 1    9   30   22 o   28.200   5.7848   9.8818   2.6779   5.0722   9.4321   10.304   2.7929   25.044   10.678   31.356   4.4535 -6.311594 11.56970 
1 1 1    9   30   23 o   30.524   4.9850   13.923   2.6324   3.8668   6.8846   15.645   2.8489   22.174   9.2722   38.874   3.6643 -16.70056 9.969947 
1 1 1    9   30   24 o   45.452   5.6132   19.750   2.5963   31.986   10.110   18.886   2.6863   48.094   10.779   42.810   3.1375 5.284264 11.22632 
1 1 1    9   30   25 o   51.952   3.9040   29.129   2.8335   30.266   7.3736   28.931   3.0692   50.834   7.2527   53.070   2.8916 -2.236889 7.807907 
1 1 1    9   30   26 o   15.729   5.1031  -0.4476   3.1475  -2.2096   6.7772   0.0370   3.5540   17.148   8.0123   14.310   6.3221 2.837891 10.20615 
1 1 1    9   30   27 o   21.217   6.0090   4.8162   3.4971   8.2024   6.7547   3.5762   4.0875   23.966   9.4965   18.468   7.3654 5.498421 12.01807 
1 1 1    9   31    1 o   89.091   3.6783   80.144   6.5439   85.835   9.5637   75.134   8.9733   92.058   5.1944   86.125   5.2095 5.932785 7.356665 
1 1 1    9   31    2 o   89.035   3.3120   84.529   4.7026   72.744   10.121   87.774   5.3106   84.564   5.9845   93.506   2.8397 -8.942421 6.624084 
1 1 1    9   31    3 o   24.062   7.9894   0.0000   0.0000  ?   ?    5.7152   4.4910  ?   ?    24.062   7.9894      ?      ? 
1 1 1    9   31    4 o   82.166   3.9037   73.754   4.4795   61.312   11.261   76.093   4.8824   77.273   7.2865   87.059   2.8041 -9.785553 7.807383 
1 1 1    9   31    5 o   61.185   4.9441   31.357   3.8342   48.522   12.495   29.573   4.0285   68.184   9.1628   54.187   3.7173 13.99707 9.888127 
1 1 1    9   31    6 o   45.543   7.0233   23.365   3.5608   20.124   12.911   23.632   3.7045   42.664   13.516   48.423   3.8251 -5.758995 14.04651 
1 1 1    9   31    7 o   87.535   2.6925   0.0000   0.0000  ?   ?    76.940   4.7137  ?   ?    87.535   2.6925      ?      ? 
1 1 1    9   31    8 o   35.432   4.9238   0.0000   0.0000  ?   ?    12.748   3.4893  ?   ?    35.432   4.9238      ?      ? 
1 1 1    9   31    9 o   78.313   4.4954   64.712   4.0736   61.037   13.077   65.107   4.2869   76.141   8.5874   80.485   2.6632 -4.344177 8.990891 
1 1 1    9   31   10 f  108.085   3.6735  125.997   5.9668  108.581   13.832  129.980   6.6139  102.512   6.7463  113.658   2.9096 -11.14570 7.346979 
1 1 1    9   31   11 o  103.586   3.6005  108.481   4.8895  110.499   13.953  108.199   5.2206  103.395   6.7475  103.777   2.5153 -0.3820648 7.201053 
1 1 1    9   31   12 o   75.462   3.3978   54.558   3.3818   62.805   9.8758   53.462   3.5994   77.986   6.3318   72.937   2.4674 5.048668 6.795540 
1 1 1    9   31   13 o  116.764   2.7431  140.673   5.2109  134.153   11.217  142.467   5.8844  114.516   4.8977  119.012   2.4722 -4.495979 5.486263 
1 1 1    9   31   14 f   63.402   5.9613   50.180   3.6410   35.816   12.444   51.525   3.8076   55.289   11.622   71.515   2.6621 -16.22616 11.92267 
1 1 1    9   31   15 o   63.697   3.5555   43.287   3.2693   39.530   8.0654   44.026   3.5762   61.327   6.5758   66.067   2.7065 -4.740452 7.110996 
1 1 1    9   31   16 o   72.820   3.3195   59.014   3.5538   48.156   8.3047   61.448   3.9320   67.602   6.1423   78.037   2.5193 -10.43455 6.638907 
1 1 1    9   31   17 o   42.376   4.9231   18.232   3.1171   21.889   7.5022   17.469   3.4269   43.520   8.9264   41.232   4.1556 2.287666 9.846276 
1 1 1    9   31   18 o   20.196   5.3027   3.9905   2.4026  -0.1338   6.8628   4.5666   2.5649   19.921   8.7952   20.470   5.9260 -0.5488281 10.60531 
1 1 1    9   31   19 o   32.632   5.0903   15.807   3.1052   3.3325   6.9344   18.936   3.4729   22.434   9.3384   42.830   4.0542 -20.39609 10.18052 
1 1 1    9   31   20 o   22.801   5.4203   6.0062   2.6091   2.1278   7.0086   6.6302   2.8112   21.239   9.1348   24.363   5.8372 -3.123983 10.84053 
1 1 1    9   31   21 o   31.703   5.9936   13.540   3.1451   7.1172   9.8925   14.262   3.3172   26.556   11.110   36.850   4.5009 -10.29449 11.98730 
1 1 1    9   31   22 o   33.669   5.4521   12.240   2.9271   15.599   7.0126   11.532   3.2211   34.459   9.7421   32.880   4.8983 1.578789 10.90427 
1 1 1    9   31   23 o   23.829   5.1924   7.3366   2.5378   2.9812   6.6898   8.0687   2.7428   20.797   8.9339   26.861   5.2941 -6.064562 10.38472 
1 1 1    9   31   24 o   30.710   6.5653   11.103   3.1674   14.925   10.398   10.712   3.3255   30.632   11.873   30.788   5.6082 -0.1561584 13.13058 
1 1 1    9   31   25 o   24.240   5.8776   6.7083   2.8607   9.3545   6.8620   6.1517   3.1472   25.884   9.7469   22.597   6.5715 3.287189 11.75528 
1 1 1    9   32    0 o  154.428   4.6232  242.951   14.222  238.455   20.015  247.536   20.213  152.964   6.5686  155.891   6.5077 0.000000 0.000000 
1 1 1    9   32    1 o   86.032   3.8308   75.314   6.5816   77.041   9.6159   73.792   9.0275   86.925   5.5312   85.139   5.3017 1.785988 7.661687 
1 1 1    9   32    2 o   79.629   4.3244   64.036   4.4475   66.184   12.936   63.748   4.7362   79.646   8.1211   79.611   2.9746 0.3455353E-01 8.648763 
1 1 1    9   32    3 o   47.418   7.1716   26.804   4.4396   20.719   13.077   27.597   4.7199   42.667   13.611   52.170   4.5236 -9.502270 14.34316 
1 1 1    9   32    4 o   45.204   5.6966   23.853   3.6553   18.583   8.7742   24.959   4.0208   40.738   10.650   49.670   4.0475 -8.931534 11.39323 
1 1 1    9   32    5 o   95.926   3.9494   97.001   5.0128   90.164   13.806   98.040   5.3800   93.105   7.4142   98.748   2.7241 -5.642929 7.898805 
1 1 1    9   32    6 o  166.566   3.9635  270.529   11.192  309.563   23.756  259.395   12.688  172.991   6.8663  160.142   3.9614 12.84857 7.927070 
1 1 1    9   32    7 o   88.635   3.8511   70.250   4.4621   94.512   13.633   67.340   4.7222   95.458   7.1410   81.812   2.8860 13.64533 7.702154 
1 1 1    9   32    8 o   95.581   3.8122   85.822   5.1466  104.552   14.036   82.912   5.5319  100.422   6.9886   90.740   3.0482 9.682564 7.624451 
1 1 1    9   32    9 o   55.543   5.9637   35.093   3.6224   30.515   11.561   35.591   3.8144   51.678   11.487   59.408   3.2104 -7.729385 11.92743 
1 1 1    9   32   10 o   49.852   6.3962   31.533   3.8652   21.416   11.031   32.949   4.1269   42.649   12.271   57.055   3.6166 -14.40597 12.79245 
1 1 1    9   32   11 o   34.536   5.9643   14.041   3.1431   10.292   8.6763   14.608   3.3721   31.232   11.065   37.839   4.4558 -6.607676 11.92857 
1 1 1    9   32   12 o   72.334   3.5929   51.867   4.2975   57.337   9.3621   50.406   4.8372   74.122   6.3153   70.546   3.4284 3.576561 7.185893 
1 1 1    9   32   13 o   77.978   4.5219   68.453   4.0159   57.999   12.642   69.626   4.2353   72.845   8.6774   83.110   2.5480 -10.26463 9.043769 
1 1 1    9   32   14 o   33.226   6.8335   11.231   3.3577   14.381   10.916   10.902   3.5289   34.624   12.397   31.829   5.7545 2.794842 13.66709 
1 1 1    9   32   15 o   18.461   5.2666   2.5460   2.6784  -5.6050   7.5579   3.7168   2.8643   17.881   8.3809   19.040   6.3805 -1.159250 10.53326 
1 1 1    9   32   16 o   20.587   5.0873   4.4480   2.9136  -7.4866   7.2794   6.7247   3.1794   16.564   7.9094   24.610   6.4003 -8.046101 10.17462 
1 1 1    9   32   17 o   29.373   5.9974   8.2034   3.0140   14.151   7.2837   6.9745   3.3108   33.819   10.046   24.927   6.5538 8.891701 11.99479 
1 1 1    9   32   18 f   33.946   5.9700   12.225   3.6910   17.974   7.1990   10.175   4.2991   38.194   9.4612   29.698   7.2836 8.495428 11.94001 
1 1 1    9   32   19 o   28.863   5.6963   9.3365   2.7151   10.419   7.2245   9.1584   2.9298   28.791   10.107   28.935   5.2568 -0.1438866 11.39258 
1 1 1    9   32   20 o   40.694   5.3620   22.308   3.0917   14.528   7.3312   23.990   3.4098   33.186   10.124   48.202   3.5370 -15.01637 10.72392 
1 1 1    9   32   21 o   22.466   5.6210   5.3667   2.5513   5.9552   6.7436   5.2685   2.7562   23.508   9.4277   21.423   6.1239 2.085052 11.24205 
1 1 1    9   32   22 o   25.138   5.5711   7.6456   2.5987   6.5345   7.2431   7.8097   2.7840   23.972   9.7053   26.305   5.4731 -2.332592 11.14220 
1 1 1    9   32   23 o   32.346   5.0918   16.046   2.6873   6.7801   6.9939   17.651   2.9108   23.618   9.5473   41.073   3.5434 -17.45528 10.18365 
1 1 1    9   32   24 o   24.168   6.3466   6.1365   2.6281   9.7518   10.621   5.9008   2.7125   25.973   11.209   22.363   5.9563 3.609440 12.69326 
1 1 1    9   33    0 o   78.242   5.5498   64.199   8.4815   66.568   12.744   62.316   11.363   79.399   8.1815   77.085   7.5011 0.000000 0.000000 
1 1 1    9   33    1 o   64.654   5.4674   43.240   6.6567   45.095   11.625   42.336   8.1195   65.212   8.9135   64.096   6.3338 1.116310 10.93471 
1 1 1    9   33    2 o  109.226   3.5564  118.443   5.9946  126.741   14.222  116.650   6.6105  110.838   6.4155  107.615   3.0714 3.222626 7.112829 
1 1 1    9   33    3 o  106.942   2.8778  117.324   5.6285  112.150   10.177  119.604   6.7558  104.932   4.8493  108.951   3.1004 -4.019394 5.755697 
1 1 1    9   33    4 o   64.773   3.7350   41.714   3.7555   44.877   8.8470   41.018   4.1477   65.777   6.7250   63.769   3.2521 2.008553 7.470083 
1 1 1    9   33    5 o   36.732   5.9760   14.071   3.4256   15.195   8.4643   13.850   3.7462   36.663   10.814   36.801   5.0897 -0.1381874 11.95201 
1 1 1    9   33    6 o   61.436   3.9726   41.769   3.4486   34.681   8.5038   43.164   3.7728   57.429   7.4038   65.444   2.8824 -8.015770 7.945123 
1 1 1    9   33    7 o   24.861   5.5709   7.2334   3.2495  -2.4898   7.9036   9.2114   3.5647   20.468   9.2074   29.254   6.2739 -8.786297 11.14173 
1 1 1    9   33    8 o   61.939   4.1445   45.348   3.9446   30.601   8.2107   49.773   4.4977   53.703   7.6445   70.174   3.2047 -16.47093 8.289009 
1 1 1    9   33    9 o   20.634   6.1008   1.1759   3.2554   4.8957   7.9464   0.4257   3.5686   25.657   10.257   15.610   6.6086 10.04679 12.20163 
1 1 1    9   33   10 o   14.617   4.7895  -2.4027   3.0295 -15.6319   7.7581  -0.0224   3.2908   14.707   7.2558   14.526   6.2538 0.1804419 9.578988 
1 1 1    9   33   11 f   32.428   5.7543   12.757   3.0749   8.6119   7.9484   13.487   3.3345   28.659   10.547   36.198   4.6059 -7.538853 11.50856 
1 1 1    9   33   12 f   36.276   5.4998   15.765   3.4529   12.136   6.9078   16.973   3.9867   32.100   9.8341   40.451   4.9278 -8.351162 10.99966 
1 1 1    9   33   13 o   32.281   5.5653   13.289   2.8217   7.8833   7.7429   14.117   3.0301   27.491   10.353   37.072   4.0868 -9.581495 11.13068 
1 1 1    9   33   14 o   54.595   4.0226   31.521   3.3337   31.486   7.8582   31.528   3.6814   53.584   7.3326   55.606   3.3103 -2.021343 8.045139 
1 1 1    9   33   15 o   53.564   4.0499   30.431   2.9858   30.557   7.9129   30.410   3.2241   52.444   7.5442   54.684   2.9480 -2.240196 8.099756 
1 1 1    9   33   16 o   27.077   5.7691   8.9722   3.0937   5.6819   7.4022   9.6686   3.4054   24.603   9.8730   29.550   5.9711 -4.946909 11.53817 
1 1 1    9   33   17 o   15.723   5.0776  -0.7817   3.0137  -5.0819   7.0949   0.1650   3.3289   16.989   7.9981   14.457   6.2576 2.532222 10.15516 
1 1 1    9   33   18 o   33.254   5.5260   15.735   3.2758   7.1040   7.7064   17.639   3.6191   25.510   10.132   40.998   4.4137 -15.48770 11.05200 
1 1 1    9   33   19 o   52.733   6.3182   43.270   3.3202   22.957   10.788   45.396   3.4896   38.738   12.363   66.729   2.6148 -27.99174 12.63646 
1 1 1    9   33   20 o   30.084   6.0171   12.365   3.1341   6.9190   10.474   12.900   3.2846   25.474   11.064   34.693   4.7338 -9.218910 12.03429 
1 1 1    9   33   21 o   31.162   5.4921   15.303   2.8172   2.2937   10.263   16.363   2.9298   22.759   10.342   39.566   3.7024 -16.80652 10.98429 
1 1 1    9   33   22 o   33.542   5.4519   15.741   2.6829   11.311   7.5914   16.373   2.8680   27.615   10.281   39.469   3.6332 -11.85480 10.90378 
1 1 1    9   33   23 o   37.122   5.4726   19.558   2.7536   14.558   7.6460   20.303   2.9517   30.240   10.419   44.003   3.3539 -13.76345 10.94522 
1 1 1    9   34    0 o   47.441   12.527   0.0000   0.0000  ?   ?    28.079   10.244  ?   ?    47.441   12.527 0.000000 0.000000 
1 1 1    9   34    1 o   62.396   5.2720   39.680   6.3046   46.745   10.877   36.106   7.7368   66.038   8.2355   58.754   6.5841 7.284294 10.54390 
1 1 1    9   34    2 o   32.971   5.8523   8.9197   2.8975   17.877   7.9489   7.5472   3.1115   39.472   10.042   26.469   6.0130 13.00274 11.70466 
1 1 1    9   34    3 o   34.826   5.8171   14.739   3.5390   9.6791   7.7727   16.062   3.9749   30.114   10.492   39.538   5.0266 -9.423939 11.63412 
1 1 1    9   34    4 o   59.568   3.8321   35.206   3.5416   39.013   8.3900   34.381   3.9067   60.866   6.8922   58.270   3.3523 2.595539 7.664184 
1 1 1    9   34    5 o   74.751   3.2955   57.960   3.8986   56.139   8.7176   58.415   4.3588   73.434   5.9356   76.067   2.8651 -2.632507 6.590933 
1 1 1    9   34    6 o   73.846   3.5770   59.693   4.7721   47.293   8.2892   65.841   5.8363   67.203   6.1672   80.489   3.6255 -13.28559 7.153955 
1 1 1    9   34    7 o   74.619   3.2705   60.240   3.8908   52.214   8.3512   62.465   4.3972   70.616   5.9131   78.622   2.7964 -8.005882 6.540970 
1 1 1    9   34    8 o   50.459   4.7737   29.670   3.3793   23.894   7.8712   30.975   3.7416   45.725   8.9255   55.194   3.3896 -9.468361 9.547431 
1 1 1    9   34    9 o   52.441   4.7224   32.936   3.2985   24.843   8.0010   34.594   3.6205   46.501   8.9212   58.381   3.1007 -11.87986 9.444746 
1 1 1    9   34   10 o   55.059   4.1503   33.379   3.2004   29.904   8.0777   34.025   3.4856   52.210   7.7357   57.908   3.0096 -5.697212 8.300574 
1 1 1    9   34   11 o   52.026   4.0855   26.284   3.0237   32.215   8.1161   25.328   3.2583   54.184   7.4894   49.867   3.2670 4.316845 8.170919 
1 1 1    9   34   12 o   59.878   5.1593   37.231   4.1297   42.633   11.587   36.444   4.4200   60.166   9.6292   59.589   3.7088 0.5776062 10.31870 
1 1 1    9   34   13 o   34.387   5.4302   16.446   2.9256   7.9765   7.4834   17.973   3.1786   26.971   10.173   41.802   3.8019 -14.83120 10.86032 
1 1 1    9   34   14 o   35.631   5.5138   12.712   3.0456   18.196   7.5237   11.637   3.3307   38.067   9.8202   33.195   5.0169 4.872787 11.02754 
1 1 1    9   34   15 o   47.049   4.9005   25.353   2.9296   24.039   7.9325   25.560   3.1524   44.140   9.2794   49.959   3.1550 -5.819397 9.801045 
1 1 1    9   34   16 o   25.244   6.1650   6.6182   3.0617   9.1263   7.6535   6.1403   3.3406   27.359   10.295   23.128   6.7847 4.230875 12.32995 
1 1 1    9   34   17 o   44.503   4.4174   18.727   2.9600   27.583   7.6542   17.170   3.2098   48.451   7.8989   40.555   3.9573 7.895969 8.834725 
1 1 1    9   34   18 o   46.374   4.5853   23.291   2.8934   26.170   7.5364   22.793   3.1335   45.825   8.5411   46.923   3.3390 -1.097473 9.170617 
1 1 1    9   34   19 o   38.477   5.3306   20.890   2.8189   13.059   7.2316   22.294   3.0610   30.549   10.138   46.404   3.2982 -15.85520 10.66116 
1 1 1    9   34   20 o   17.424   5.1143   2.5543   2.5610  -3.0401   7.2375   3.3550   2.7381   17.293   8.1230   17.555   6.2164 -0.2613316 10.22866 
1 1 1    9   34   21 o   24.933   5.8026   5.6357   2.5345   13.592   6.7619   4.3352   2.7338   30.577   9.7910   19.289   6.2304 11.28763 11.60523 
1 1 1    9   35    0 o   69.415   7.5931   0.0000   0.0000  ?   ?    51.892   10.321  ?   ?    69.415   7.5931 0.000000 0.000000 
1 1 1    9   35    1 o   22.575   6.8425   1.7532   5.4765   1.6685   7.2210   1.8679   8.4025   21.869   9.3344   23.282   10.007 -1.412642 13.68494 
1 1 1    9   35    2 o   52.009   4.0729   26.724   3.8758   32.768   7.3851   24.427   4.5532   55.400   6.6653   48.619   4.6825 6.780983 8.145705 
1 1 1    9   35    3 f   46.574   4.2607   20.376   3.4170   28.279   7.3428   18.191   3.8605   51.179   7.1737   41.969   4.5992 9.209492 8.521451 
1 1 1    9   35    4 o   29.803   5.7279   10.328   3.1018   8.7168   6.9983   10.722   3.4602   28.082   9.9388   31.524   5.6969 -3.442358 11.45576 
1 1 1    9   35    5 o   51.120   4.6565   32.057   3.3821   22.054   7.3738   34.722   3.8060   43.811   8.7249   58.430   3.2569 -14.61920 9.312980 
1 1 1    9   35    6 o   42.498   4.3886   15.299   2.6979   25.716   7.5826   13.789   2.8868   48.327   7.8451   36.670   3.9362 11.65688 8.777236 
1 1 1    9   35    7 o   75.875   3.1515   61.827   3.8163   55.546   8.2512   63.536   4.3044   72.542   5.6872   79.209   2.7171 -6.667213 6.302938 
1 1 1    9   35    8 o   43.623   5.1872   20.823   3.6618   21.795   7.7022   20.540   4.1623   42.816   9.2568   44.430   4.6841 -1.613548 10.37448 
1 1 1    9   35    9 o   80.844   3.0051   70.167   3.8256   63.355   8.4275   71.935   4.2935   77.402   5.4439   84.286   2.5470 -6.883553 6.010294 
1 1 1    9   35   10 o   59.853   3.8315   40.280   3.2769   34.235   7.9509   41.517   3.5966   55.772   7.1281   63.935   2.8127 -8.162922 7.662944 
1 1 1    9   35   11 o   35.963   6.4148   13.931   2.9801   17.572   10.276   13.597   3.1139   35.772   12.085   36.155   4.3064 -0.3827171 12.82962 
1 1 1    9   35   12 o   47.746   4.7211   24.490   3.0162   26.618   7.9909   24.136   3.2572   47.009   8.8245   48.484   3.3590 -1.474213 9.442210 
1 1 1    9   35   13 o   20.220   5.5549   3.9068   2.6724   0.3679   7.5580   4.4125   2.8569   20.458   9.1088   19.983   6.3606 0.4749432 11.10978 
1 1 1    9   35   14 f   20.395   5.6906   3.7885   2.6883   2.0601   7.6885   4.0292   2.8694   21.555   9.4206   19.235   6.3861 2.319628 11.38111 
1 1 1    9   35   15 o   23.210   5.7316   5.7049   2.5349   6.2176   7.3881   5.6364   2.6987   24.186   9.7979   22.233   5.9501 1.953571 11.46311 
1 1 1    9   35   16 o   40.749   5.2561   20.245   2.9757   18.632   7.4382   20.553   3.2469   37.095   9.8559   44.404   3.6561 -7.309174 10.51216 
1 1 1    9   35   17 o   49.362   3.9052   21.747   2.7553   35.132   7.7514   19.811   2.9479   55.013   7.0451   43.711   3.3720 11.30132 7.810454 
1 1 1    9   35   18 o   33.319   5.2549   14.004   2.6904   12.672   6.6415   14.265   2.9427   29.931   9.7154   36.707   4.0083 -6.776236 10.50976 
1 1 1    9   35   19 o   34.743   3.8822   0.0000   0.0000  ?   ?    12.770   2.6976  ?   ?    34.743   3.8822      ?      ? 
1 1 1    9   35   20 o   28.948   6.6143   9.3172   2.7007   18.474   11.203   8.7523   2.7827   30.294   12.151   27.602   5.2306 2.692162 13.22862 
1 1 1    9   36    0 o   49.257   8.4099   32.132   7.0181   23.539   11.037   37.965   9.0931   38.872   15.023   59.642   7.5635 0.000000 0.000000 
1 1 1    9   36    1 o   51.704   5.5243   28.919   5.5928   25.465   7.0841   34.633   9.1123   48.030   7.3747   55.379   8.2273 -7.349186 11.04869 
1 1 1    9   36    2 o   35.057   7.2895   14.618   5.4454   10.997   7.0176   20.098   8.6327   30.177   9.9870   39.937   10.621 -9.759880 14.57891 
1 1 1    9   36    3 o   33.662   5.4273   11.116   2.7147   15.752   7.2294   10.355   2.9290   35.797   9.8104   31.527   4.6453 4.270288 10.85457 
1 1 1    9   36    4 o   44.190   4.3786   18.278   3.0057   25.757   7.4463   16.822   3.2852   48.013   7.7545   40.368   4.0690 7.644619 8.757259 
1 1 1    9   36    5 o   40.033   5.3811   18.697   3.1639   17.058   7.5582   19.046   3.4838   37.115   9.9688   42.951   4.0555 -5.836880 10.76221 
1 1 1    9   36    6 o   21.809   5.8289   2.5629   2.4192   9.7300   7.1645   1.6406   2.5701   28.597   10.063   15.021   5.8861 13.57650 11.65781 
1 1 1    9   36    7 f   40.389   5.2232   18.047   3.3344   19.212   7.3460   17.744   3.7421   39.564   9.4084   41.214   4.5398 -1.649414 10.44642 
1 1 1    9   36    8 o   30.327   5.6345   11.485   3.0783   8.2598   7.3881   12.163   3.3863   26.747   10.102   33.908   4.9934 -7.160620 11.26908 
1 1 1    9   36    9 o   36.790   5.4968   16.521   2.9698   14.365   7.4695   16.926   3.2367   33.213   10.236   40.366   4.0091 -7.152962 10.99358 
1 1 1    9   36   10 o   25.997   5.2071   8.8789   2.8329   1.7959   7.1893   10.181   3.0823   21.021   9.1488   30.973   4.9757 -9.952003 10.41429 
1 1 1    9   36   11 o   27.572   5.2350   10.395   2.8741   2.7584   7.3743   11.763   3.1209   21.775   9.3678   33.370   4.6762 -11.59553 10.47005 
1 1 1    9   36   12 o   16.553   5.1049   1.0844   2.7795  -7.1633   7.6639   2.3335   2.9826   16.632   7.9834   16.475   6.3643 0.1573830 10.20971 
1 1 1    9   36   13 o   23.622   5.9623   5.5141   2.6411   8.6582   7.6130   5.0840   2.8160   26.200   10.158   21.045   6.2455 5.154980 11.92465 
1 1 1    9   36   14 o   22.475   5.7362   5.4657   2.6302   5.5823   7.3915   5.4488   2.8145   23.275   9.6618   21.675   6.1859 1.599096 11.47237 
1 1 1    9   36   15 o   32.368   5.2803   11.991   2.9595   13.840   6.2321   11.452   3.3628   32.285   9.2021   32.451   5.1814 -0.1655769 10.56060 
1 1 1    9   36   16 o   25.950   6.0485   9.7428   3.7084  -0.0782   10.864   11.038   3.9454   21.538   10.087   30.363   6.6779 -8.824354 12.09693 
1 1 1    9   36   17 o   22.072   6.7980   2.3450   3.3664   13.921   11.229   1.2018   3.5287   28.696   11.910   15.447   6.5571 13.24909 13.59597 
1 1 1    9   36   18 o   21.234   5.7168   5.2854   2.6819   3.4377   8.6839   5.4802   2.8197   21.195   9.5864   21.273   6.2312 -0.7828140E-01 11.43355 
1 1 1    9   37    0 o   22.155   9.1359   8.6004   6.5516   8.3642   10.187   8.7670   8.5560   22.072   13.221   22.237   12.612 0.000000 0.000000 
1 1 1    9   37    1 o   59.737   4.2823   38.977   5.0845   36.564   7.4387   41.092   6.9658   57.672   6.4491   61.802   5.6356 -4.130085 8.564530 
1 1 1    9   37    2 f   38.524   6.9367   18.377   5.3632   14.605   7.0467   23.571   8.2682   33.790   9.8354   43.259   9.7846 -9.469299 13.87348 
1 1 1    9   37    3 o   14.464   4.7781  -0.6792   2.1947  -4.0344   6.8837  -0.2996   2.3155   17.204   8.0517   11.725   5.1468 5.478734 9.556103 
1 1 1    9   37    4 o   24.877   6.0162   6.1365   2.8585   9.2950   7.2581   5.5566   3.1099   27.604   10.086   22.150   6.5612 5.453794 12.03238 
1 1 1    9   37    5 o   21.168   5.7586   4.2784   2.8790   3.3998   7.1707   4.4473   3.1435   22.188   9.3792   20.148   6.6842 2.039820 11.51729 
1 1 1    9   37    6 o   27.065   5.7452   8.0481   2.6025   9.1875   7.3733   7.8859   2.7815   27.407   10.146   26.723   5.3933 0.6837826 11.49050 
1 1 1    9   37    7 o   35.243   5.4302   11.132   2.8775   21.523   7.5459   9.3640   3.1127   41.409   9.3344   29.077   5.5514 12.33272 10.86044 
1 1 1    9   37    8 o   23.197   6.1438   4.5380   3.0762   9.8667   7.4061   3.4270   3.3817   27.826   10.186   18.568   6.8719 9.257435 12.28757 
1 1 1    9   37    9 o   34.620   5.5806   14.365   2.7999   14.211   7.6108   14.388   3.0110   32.181   10.396   37.059   4.0624 -4.878204 11.16126 
1 1 1    9   37   10 o   29.259   5.6377   12.335   2.9001   2.7695   10.135   13.188   3.0267   23.191   10.430   35.327   4.2838 -12.13647 11.27532 
1 1 1    9   37   11 o   18.535   5.4112   2.8428   2.6886   0.1821   7.1928   3.2749   2.8987   19.347   8.7390   17.723   6.3840 1.623650 10.82245 
1 1 1    9   37   12 o   19.660   6.3759  -1.6644   2.8047   11.664   10.647  -2.6582   2.9074   28.459   11.681   10.862   5.1154 17.59710 12.75175 
1 1 1    9   37   13 o   23.605   5.6797   7.1774   2.7559  -1.3045   10.436   7.8132   2.8573   21.065   9.8686   26.145   5.6255 -5.080418 11.35941 
1 1 1    9   37   14 o   29.473   5.5748   13.118   2.6655   3.4320   10.890   13.735   2.7491   22.883   10.478   36.063   3.8115 -13.17957 11.14964 
1 1 1    9   37   15 f   29.819   6.8045   11.588   3.6752   14.599   11.114   11.219   3.8943   29.032   11.928   30.607   6.5517 -1.575306 13.60892 
1 1 1    9   37   16 o   27.777   6.8254   7.0412   2.6065   21.703   10.941   6.1590   2.6838   32.888   12.323   22.666   5.8736 10.22136 13.65090 
1 1 1    9   38    0 o   27.532   9.8077   14.210   6.5590   14.656   10.270   13.902   8.5240   27.355   14.363   27.709   13.360 0.000000 0.000000 
1 1 1    9   38    1 o   48.896   4.9068   27.188   4.7885   29.158   6.8042   25.255   6.7401   50.860   6.6892   46.932   7.1807 3.927532 9.813647 
1 1 1    9   38    2 o   25.495   6.6078   7.7314   4.4081   9.8437   6.6966   6.1162   5.8557   27.606   9.7270   23.384   8.9463 4.221758 13.21558 
1 1 1    9   38    3 o   27.240   7.1035   9.4064   5.0494   8.2186   6.6008   11.082   7.8398   25.783   9.5890   28.696   10.483 -2.913553 14.20692 
1 1 1    9   38    4 o   34.015   6.9421   15.125   5.0848   10.967   6.7545   20.565   7.7247   28.709   9.7980   39.321   9.8372 -10.61248 13.88424 
1 1 1    9   38    5 o   36.156   5.7404   15.046   3.7878   19.483   6.9756   13.191   4.5108   38.861   9.1216   33.450   6.9718 5.411381 11.48079 
1 1 1    9   38    6 o   25.052   6.8480   5.9875   5.2800  -0.1543   7.0503   13.832   7.9677   19.033   8.6217   31.071   10.642 -12.03797 13.69592 
1 1 1    9   38    7 o   31.259   6.3602   13.080   4.1860   11.486   7.0322   13.956   5.2095   28.894   9.9882   33.624   7.8767 -4.730070 12.72032 
1 1 1    9   38    8 o   20.181   6.4704   0.7295   4.2950   4.5140   10.532  -0.0254   4.7039   24.108   10.743   16.255   7.2154 7.853228 12.94089 
1 1 1    9   38    9 o   14.642   6.7563   0.0000   0.0000  ?   ?   -2.0540   4.6301  ?   ?    14.642   6.7563      ?      ? 
1 1 1    9   38   10 o   34.880   6.5077   17.268   3.8097   14.458   11.107   17.643   4.0557   29.561   11.998   40.199   5.0446 -10.63786 13.01531 
1 1 1    9   38   11 o   26.088   6.4037   7.3250   2.5912   11.984   10.769   7.0386   2.6697   27.470   11.547   24.707   5.5402 2.763430 12.80731 
1 1 1    9   38   12 f   26.837   6.9499   6.0783   2.8698   19.619   10.858   5.0614   2.9756   33.038   12.296   20.636   6.4813 12.40136 13.89975 
1 1 1    9   38   13 o   19.001   6.1855   1.1369   2.9687   7.0724   10.877   0.6592   3.0859   23.974   10.792   14.028   6.0477 9.945828 12.37109 
1 1 1    9   39    0 o   29.208   9.0827   15.699   6.1128   10.890   9.9436   18.621   7.7503   23.234   13.439   35.182   12.222 0.000000 0.000000 
1 1 1    9   39    1 o   38.925   5.8089   18.942   4.3810   17.633   6.3224   20.150   6.0763   37.145   8.6616   40.706   7.7429 -3.560928 11.61790 
1 1 1    9   39    2 o   30.250   6.5294   12.190   4.3044   13.067   6.3078   11.425   5.8884   31.158   9.3679   29.342   9.0980 1.816212 13.05873 
1 1 1    9   39    3 o   30.422   6.3889   12.101   4.2225   15.274   6.2765   9.4783   5.7072   33.990   9.0639   26.855   9.0064 7.134996 12.77772 
1 1 1    9   39    4 o   21.059   6.7830   1.1453   5.7827   3.6149   10.532   0.0794   6.9190   23.302   10.548   18.816   8.5313 4.486061 13.56594 
1 1 1    9   39    5 o   33.725   12.306   19.804   10.801   19.804   10.801  ?   ?    33.725   12.306  ?   ?       ?      ? 
1 1 1    9   39    6 o   30.003   7.0025   14.115   6.0779   1.1459   10.602   20.463   7.4178   21.777   10.116   38.229   9.6858 -16.45168 14.00493 
1 1 1    9   39    7 f   22.555   6.5829   5.8496   4.4704   1.9318   10.596   6.6980   4.9308   22.081   10.201   23.029   8.3231 -0.9480572 13.16577 
1 1 1    9   39    8 o   25.545   6.5606   9.2972   4.4827   3.4646   9.8029   10.839   5.0405   22.401   10.156   28.688   8.3081 -6.286129 13.12125 
1 1 1    9   39    9 o   35.680   6.9594   14.612   4.4433   28.462   9.6814   10.917   5.0011   42.721   11.196   28.639   8.2696 14.08218 13.91871 
1 1 1    9   39   10 o   31.506   7.4566   10.178   4.4065   30.854   11.127   6.3316   4.7989   40.947   12.468   22.065   8.1821 18.88184 14.91316 
1 1 1    9   40    0 o   22.377   13.099   10.762   9.6303   10.762   9.6303  ?   ?    22.377   13.099  ?   ?  0.000000 0.000000 
1 1 1    9   40    1 o   24.544   7.4650   7.9090   6.6881   5.8607   9.7454   9.7326   9.1955   23.374   10.379   25.714   10.732 -2.340490 14.93001 
1 1 1    9   40    2 o   20.497   6.2007   3.5814   4.8084  -5.8619   9.8413   6.5427   5.5110   18.344   8.8623   22.649   8.6750 -4.305079 12.40142 
1 1 1    9   40    3 o   20.720   6.5114   3.3770   4.8800   2.9064   10.199   3.5168   5.5573   21.852   10.062   19.588   8.2674 2.263641 13.02271 
1 1 1    9   40    4 o   22.084   7.0233   1.5324   6.6141   13.154   10.462  -6.2060   8.5368   27.258   11.416   16.910   8.1841 10.34810 14.04656 
1 1 1    9   40    5 o   21.522   6.7805   4.6272   5.9839  -0.5680   10.890   6.8742   7.1620   20.343   9.7044   22.701   9.4725 -2.358168 13.56110 
1 1 1   10    0    0 o  460.177   9.9591  2129.57   91.428  2091.68  126.997  2170.33  131.729  455.945   13.956  464.410   14.212 0.000000 0.000000 
1 1 1   10    0    1 o  213.841   3.3554  458.309   14.335  457.039   20.239  459.587   20.306  213.543   4.7441  214.138   4.7465 0.000000 0.000000 
1 1 1   10    0    2 o   34.880   3.1178   12.769   2.1141   12.330   3.0469   13.175   2.9358   34.209   4.5819   35.550   4.2295 0.000000 0.000000 
1 1 1   10    0    3 o  172.264   2.7755  297.343   9.5502  299.319   13.624  295.434   13.392  172.826   3.9460  171.703   3.9041 0.000000 0.000000 
1 1 1   10    0    4 o   59.911   2.0630   36.213   2.4549   35.023   3.5418   37.313   3.4058   58.940   3.0214   60.882   2.8099 0.000000 0.000000 
1 1 1   10    0    5 o  312.020   4.7928  976.262   29.877  978.352   42.376  974.197   42.130  312.351   6.7906  311.689   6.7655 0.000000 0.000000 
1 1 1   10    0    6 o   73.543   1.9268   54.412   2.8188   52.684   4.0890   55.977   3.8911   72.411   2.8329   74.675   2.6123 0.000000 0.000000 
1 1 1   10    0    7 o  509.351   9.5333  2609.85   91.369  2609.64  158.267  2609.95  111.900  508.830   15.584  509.872   10.985 0.000000 0.000000 
1 1 1   10    0    8 o  248.527   3.8630  618.770   19.177  625.133   27.437  612.693   26.813  249.774   5.4984  247.279   5.4275 0.000000 0.000000 
1 1 1   10    0    9 o  258.608   4.9144  670.182   23.935  668.914   29.321  672.714   41.437  258.371   5.6802  258.845   8.0212 0.000000 0.000000 
1 1 1   10    0   10 f   83.709   2.0418   70.103   3.3939   72.639   5.0829   68.062   4.5592   85.064   2.9958   82.354   2.7750 0.000000 0.000000 
1 1 1   10    0   11 o  170.473   3.4482  295.860   11.296  309.136   14.355  274.265   18.308  175.656   4.0910  165.289   5.5518 0.000000 0.000000 
1 1 1   10    0   12 o  395.091   6.0508  1564.47   47.748  1539.44   66.515  1591.08   68.583  391.836   8.4965  398.347   8.6174 0.000000 0.000000 
1 1 1   10    0   13 o  160.905   3.3310  256.932   9.9775  267.231   17.809  252.220   12.045  163.153   5.4713  158.657   3.8009 0.000000 0.000000 
1 1 1   10    0   14 o   93.212   2.7776   87.355   4.7847   87.414   8.5368   87.327   5.7774   93.137   4.6069   93.286   3.1041 0.000000 0.000000 
1 1 1   10    0   15 o   80.249   2.4522   64.770   3.8540   64.809   6.0255   64.743   5.0136   80.227   3.7732   80.272   3.1332 0.000000 0.000000 
1 1 1   10    0   16 f  415.905   6.3713  1734.82   52.922  1703.75   73.616  1768.04   76.132  412.060   8.9420  419.751   9.0782 0.000000 0.000000 
1 1 1   10    0   17 o  150.810   2.6756  228.070   8.0549  223.093   11.483  232.890   11.301  149.180   3.8546  152.440   3.7117 0.000000 0.000000 
1 1 1   10    0   18 o   83.184   2.8153   69.799   4.6367   70.622   6.2709   68.806   6.8870   83.763   3.7595   82.605   4.1915 0.000000 0.000000 
1 1 1   10    0   19 o  282.669   5.4373  796.880   28.667  786.509   34.706  819.151   50.856  280.019   6.2038  285.320   8.9314 0.000000 0.000000 
1 1 1   10    0   20 o   98.250   2.2639   97.042   4.4262   94.639   6.4546   99.175   6.0814   97.081   3.3329   99.419   3.0648 0.000000 0.000000 
1 1 1   10    0   21 o   97.387   2.6978   94.062   4.8446   98.797   8.7926   91.998   5.8053   99.032   4.4587   95.742   3.0385 0.000000 0.000000 
1 1 1   10    0   22 o  198.337   3.2259  394.544   12.780  387.292   17.943  402.011   18.208  196.483   4.5715  200.191   4.5528 0.000000 0.000000 
1 1 1   10    0   23 o  170.391   3.4849  290.713   11.261  288.593   13.884  294.792   19.254  169.606   4.0983  171.177   5.6375 0.000000 0.000000 
1 1 1   10    0   24 o   85.068   3.0107   74.644   4.4505   69.701   8.5944   76.454   5.2023   82.889   5.2271   87.247   2.9891 0.000000 0.000000 
1 1 1   10    0   25 o  112.183   2.3024  126.364   5.1541  123.366   7.3279  129.300   7.2508  110.855   3.3117  113.511   3.1995 0.000000 0.000000 
1 1 1   10    0   26 o  164.495   3.4410  273.661   10.805  277.554   13.499  266.720   18.026  166.276   4.0647  162.715   5.5534 0.000000 0.000000 
1 1 1   10    0   27 o   68.568   2.6419   47.834   3.5718   44.396   5.2651   50.765   4.8615   66.195   4.0074   70.942   3.4438 0.000000 0.000000 
1 1 1   10    0   28 o   47.863   3.8569   21.586   3.2778   29.511   6.4586   18.836   3.8041   53.105   6.2255   42.620   4.5548 0.000000 0.000000 
1 1 1   10    0   29 o   79.579   2.4610   64.501   3.8506   58.535   5.7513   69.348   5.1840   76.130   3.7974   83.027   3.1316 0.000000 0.000000 
1 1 1   10    0   30 o   30.300   5.3192   11.030   2.7750   9.0195   4.1107   12.713   3.7614   26.378   8.7779   34.221   6.0102 0.000000 0.000000 
1 1 1   10    0   31 o  138.301   2.6014  192.357   7.1742  191.570   10.415  193.068   9.8965  138.010   3.7795  138.592   3.5757 0.000000 0.000000 
1 1 1   10    0   32 o   56.297   3.9326   33.998   4.1048   36.814   5.1929   29.307   6.7016   60.008   4.3733   52.587   6.5373 0.000000 0.000000 
1 1 1   10    0   33 o   75.629   3.0613   59.914   3.9216   61.654   4.5402   54.802   7.7822   78.227   2.9107   73.031   5.3865 0.000000 0.000000 
1 1 1   10    0   34 o   33.895   5.5642   12.794   3.1112   11.503   3.7669   15.564   5.5186   31.692   6.7686   36.098   8.8333 0.000000 0.000000 
1 1 1   10    0   35 o   31.527   5.7751   11.959   2.8671   11.856   3.3737   12.227   5.4399   33.008   5.5187   30.047   10.146 0.000000 0.000000 
1 1 1   10    0   36 o   24.910   5.8553   9.8118   3.2511   13.006   3.9615   3.2229   5.6899   33.858   6.5382   15.962   9.7155 0.000000 0.000000 
1 1 1   10    0   37 o   12.997   6.1904  -1.3005   4.5115  -3.8739   6.7847   0.7392   6.0404   12.052   8.3800   13.942   9.1138 0.000000 0.000000 
1 1 1   10    0   38 o   73.674   6.1453   58.293   8.9333   58.293   8.9333  ?   ?    73.674   6.1453  ?   ?  0.000000 0.000000 
1 1 1   10    1    0 o   51.413   2.2541   26.887   2.2855   29.502   3.1901   24.130   3.2760   54.064   2.9692   48.762   3.3924 0.000000 0.000000 
1 1 1   10    1    1 f  116.539   1.4880  135.830   3.4679  134.049   4.8620  137.674   4.9479  115.762   2.1000  117.316   2.1088 -1.554680 2.976057 
1 1 1   10    1    2 o  236.260   2.5940  558.709   12.257  560.284   17.382  557.150   17.287  236.591   3.6735  235.928   3.6635 0.6620789 5.188045 
1 1 1   10    1    3 o  141.869   1.6864  200.806   4.7765  192.596   6.5234  210.296   7.0133  138.752   2.3507  144.986   2.4186 -6.234039 3.372782 
1 1 1   10    1    4 o   72.401   1.3644   52.433   1.9756   52.114   2.7936   52.752   2.7942   72.181   1.9352   72.622   1.9238 -0.4406357 2.728708 
1 1 1   10    1    5 o  205.165   2.2814  420.979   9.3581  413.716   13.030  428.717   13.449  203.339   3.2039  206.991   3.2487 -3.651917 4.562800 
1 1 1   10    1    6 o  171.653   1.9544  294.736   6.7091  292.921   9.4250  296.601   9.5525  171.117   2.7540  172.188   2.7738 -1.071198 3.908772 
1 1 1   10    1    7 o  242.770   3.0913  588.157   14.977  614.710   22.072  565.494   20.391  247.830   4.4530  237.710   4.2890 10.12080 6.182598 
1 1 1   10    1    8 o  649.428   7.5432  4233.67   96.906  4222.76  127.879  4248.39  148.515  648.647   9.8574  650.209   11.421 -1.561951 15.08632 
1 1 1   10    1    9 o  274.770   3.2423  756.604   17.674  747.132   26.661  764.030   23.606  273.219   4.8790  276.320   4.2714 -3.100250 6.484562 
1 1 1   10    1   10 o  417.771   4.8630  1748.55   40.233  1750.48   53.310  1745.99   61.324  418.088   6.3754  417.454   7.3450 0.6343079 9.726027 
1 1 1   10    1   11 o  197.794   2.5975  391.293   10.274  396.562   14.705  386.269   14.359  199.094   3.6930  196.494   3.6539 2.599854 5.195093 
1 1 1   10    1   12 o  250.473   3.3510  637.281   16.269  587.093   25.901  669.984   20.908  242.179   5.3475  258.767   4.0399 -16.58768 6.701949 
1 1 1   10    1   13 o   71.874   1.7479   50.741   2.4779   46.454   3.1996   57.166   3.9166   68.150   2.3475   75.599   2.5904 -7.448639 3.495821 
1 1 1   10    1   14 o  408.991   4.4172  1674.90   36.128  1659.89   50.645  1690.45   51.553  407.128   6.2198  410.854   6.2739 -3.726257 8.834441 
1 1 1   10    1   15 o  174.415   2.0603  304.228   7.1856  308.633   10.284  300.027   10.044  175.648   2.9276  173.182   2.8998 2.465607 4.120633 
1 1 1   10    1   16 o  269.551   3.2091  728.876   17.181  741.197   23.095  713.606   25.710  272.125   4.2435  266.977   4.8151 5.148071 6.418137 
1 1 1   10    1   17 o  363.347   4.2613  1322.07   30.620  1330.31   47.013  1316.00   40.354  364.271   6.4530  362.423   5.5672 1.847656 8.522599 
1 1 1   10    1   18 o  288.888   3.4349  836.681   19.669  840.956   26.162  831.125   29.828  289.772   4.5143  288.004   5.1784 1.767761 6.869812 
1 1 1   10    1   19 o  292.841   3.7329  852.057   21.720  798.059   28.795  923.338   33.083  282.193   5.1019  303.488   5.4505 -21.29568 7.465738 
1 1 1   10    1   20 o  127.294   1.8540  161.828   4.6566  164.187   7.2252  160.152   6.0901  128.078   2.8206  126.510   2.4070 1.568382 3.708006 
1 1 1   10    1   21 f  282.502   3.3627  800.673   18.808  799.260   28.695  801.737   24.902  282.223   5.0837  282.782   4.4031 -0.5591125 6.725418 
1 1 1   10    1   22 o  214.416   2.6389  457.072   11.097  478.846   17.688  442.940   14.250  218.554   4.0466  210.278   3.3884 8.275925 5.277894 
1 1 1   10    1   23 o  227.106   2.5593  515.675   11.603  537.258   17.056  497.084   15.830  231.509   3.6836  222.704   3.5540 8.805374 5.118564 
1 1 1   10    1   24 f  132.265   1.8525  173.680   4.8086  182.737   7.6548  167.776   6.1802  135.074   2.8335  129.456   2.3870 5.617920 3.704933 
1 1 1   10    1   25 o  120.440   1.8079  145.365   4.3076  145.936   5.6943  144.602   6.5863  120.730   2.3583  120.151   2.7409 0.5788574 3.615771 
1 1 1   10    1   26 f  150.165   2.6949  226.185   8.0906  221.028   11.256  231.698   11.637  148.398   3.7925  151.932   3.8297 -3.534134 5.389802 
1 1 1   10    1   27 o  179.600   2.1293  321.798   7.6223  342.029   11.366  305.262   10.276  184.695   3.0770  174.505   2.9442 10.18953 4.258629 
1 1 1   10    1   28 o   63.164   1.9014   39.989   2.4018   40.512   3.3955   39.465   3.3979   63.578   2.6703   62.750   2.7075 0.8287392 3.802788 
1 1 1   10    1   29 o   76.574   1.7587   58.759   2.6908   55.311   3.7742   62.322   3.8372   74.287   2.5403   78.862   2.4328 -4.574966 3.517379 
1 1 1   10    1   30 o   38.390   3.0202   14.575   2.2966   12.395   3.0265   17.534   3.5262   35.067   4.3153   41.714   4.2266 -6.647240 6.040414 
1 1 1   10    1   31 o   52.999   2.1952   28.177   2.3250   29.512   3.3692   26.964   3.2124   54.194   3.1084   51.803   3.1006 2.391098 4.390453 
1 1 1   10    1   32 o   57.163   2.3522   33.309   2.6123   31.223   4.1528   34.675   3.3605   55.608   3.7340   58.718   2.8616 -3.110325 4.704372 
1 1 1   10    1   33 o   52.814   2.4471   27.767   2.5357   30.132   4.0623   26.257   3.2456   54.591   3.7206   51.036   3.1797 3.555069 4.894232 
1 1 1   10    1   34 o   53.951   2.2263   29.390   2.3846   29.694   3.6047   29.153   3.1798   54.165   3.3275   53.737   2.9587 0.4284019 4.452633 
1 1 1   10    1   35 o   54.119   2.2445   29.719   2.4080   29.945   3.6613   29.547   3.1966   54.245   3.3747   53.992   2.9602 0.2533340 4.489092 
1 1 1   10    1   36 o   68.392   2.1103   47.532   2.8839   48.718   4.1854   46.460   3.9794   69.187   3.0247   67.596   2.9435 1.591454 4.220519 
1 1 1   10    1   37 o   27.400   4.9555   7.9487   2.6934   12.289   4.5407   5.5926   3.3455   32.589   7.1611   22.211   6.8518 10.37848 9.910993 
1 1 1   10    1   38 o   26.867   7.1205   9.1917   5.1730   8.9205   7.4945   9.4385   7.1492   26.617   10.139   27.116   10.000 -0.4990444 14.24094 
1 1 1   10    1   39 o   35.988   10.269   0.0000   0.0000  ?   ?    18.263   7.7567  ?   ?    35.988   10.269      ?      ? 
1 1 1   10    2    0 o  269.899   4.1696  730.349   22.483  726.718   31.615  734.063   31.979  269.221   5.8777  270.576   5.9157 0.000000 0.000000 
1 1 1   10    2    1 f  144.853   1.7072  209.861   4.9452  212.497   7.0718  207.339   6.9178  145.742   2.4261  143.963   2.4026 1.779114 3.414485 
1 1 1   10    2    2 o  402.526   4.3418  1624.48   34.952  1634.83   49.727  1614.38   49.137  403.790   6.1575  401.262   6.1229 2.527771 8.683553 
1 1 1   10    2    3 o  154.751   1.7974  239.584   5.5631  240.167   7.8822  239.005   7.8526  154.938   2.5437  154.564   2.5403 0.3749084 3.594881 
1 1 1   10    2    4 o  172.314   1.9602  297.065   6.7553  296.216   9.5338  297.921   9.5731  172.067   2.7704  172.561   2.7738 -0.4942932 3.920349 
1 1 1   10    2    5 o  163.688   1.8832  268.010   6.1647  265.568   8.6514  270.530   8.7865  162.930   2.6549  164.445   2.6716 -1.514435 3.766413 
1 1 1   10    2    6 o  319.783   4.0024  1023.89   25.592  1011.49   35.750  1036.91   36.654  317.802   5.6245  321.764   5.6957 -3.962708 8.004785 
1 1 1   10    2    7 f  553.853   9.7987  3075.77   93.194  3060.81  107.083  3122.49  189.217  552.188   9.6962  555.518   17.031 -3.329468 19.59745 
1 1 1   10    2    8 o  378.216   4.0848  1431.82   30.892  1451.20   44.259  1413.41   43.137  380.708   5.8127  375.725   5.7406 4.983795 8.169559 
1 1 1   10    2    9 o  235.265   2.5949  553.615   12.208  546.619   17.059  560.960   17.477  233.742   3.6490  236.788   3.6904 -3.045151 5.189875 
1 1 1   10    2   10 o  641.411   7.4442  4133.05   94.619  4106.86  143.631  4153.14  125.765  639.444   11.231  643.378   9.7738 -3.934387 14.88832 
1 1 1   10    2   11 o  181.001   2.4167  327.622   8.7462  332.702   12.543  322.815   12.202  182.366   3.4389  179.637   3.3963 2.729385 4.833347 
1 1 1   10    2   12 o  255.461   3.0304  654.238   15.375  642.450   23.042  663.698   20.642  253.373   4.5471  257.550   4.0073 -4.177002 6.060888 
1 1 1   10    2   13 o  314.986   3.4361  992.554   21.639  1010.16   31.096  976.023   30.132  317.691   4.8940  312.281   4.8244 5.410065 6.872153 
1 1 1   10    2   14 o  110.257   1.7575  121.940   3.8641  130.579   5.4078  112.928   5.5234  114.259   2.3664  106.255   2.5991 8.004669 3.515044 
1 1 1   10    2   15 o  329.965   3.5953  1089.20   23.713  1068.07   32.876  1112.11   34.237  326.636   5.0325  333.295   5.1361 -6.658844 7.190638 
1 1 1   10    2   16 f  203.715   2.6943  415.259   10.976  418.939   15.655  411.700   15.394  204.603   3.8256  202.828   3.7949 1.774292 5.388534 
1 1 1   10    2   17 o  238.436   3.0872  569.099   14.720  574.501   21.029  563.910   20.612  239.544   4.3894  237.329   4.3425 2.215286 6.174500 
1 1 1   10    2   18 o  251.322   2.7989  632.378   14.069  632.681   19.898  632.076   19.894  251.383   3.9577  251.262   3.9589 0.1203766 5.597844 
1 1 1   10    2   19 o  195.686   2.8248  370.747   9.9543  412.643   19.199  355.344   11.641  202.942   4.7302  188.429   3.0890 14.51323 5.649502 
1 1 1   10    2   20 o  224.912   2.7237  506.032   12.113  511.155   18.626  502.278   15.946  225.870   4.1232  223.955   3.5600 1.914932 5.447424 
1 1 1   10    2   21 o  206.513   2.3551  426.876   9.7220  434.364   14.018  419.939   13.495  208.253   3.3657  204.773   3.2950 3.480606 4.710116 
1 1 1   10    2   22 f  121.091   1.9912  147.971   4.6407  151.236   5.8536  142.448   7.6140  122.925   2.3810  119.258   3.1922 3.666313 3.982379 
1 1 1   10    2   23 o  132.010   1.7272  174.447   4.5595  174.753   6.5091  174.152   6.3888  132.122   2.4633  131.897   2.4219 0.2251282 3.454466 
1 1 1   10    2   24 o  104.754   1.7444  109.732   3.6068  110.694   5.5816  109.042   4.7261  105.138   2.6544  104.370   2.2641 0.7679825 3.488842 
1 1 1   10    2   25 o   79.829   1.7605   63.816   2.7770   63.820   3.6552   63.810   4.2708   79.841   2.2891   79.817   2.6754 0.2343750E-01 3.521015 
1 1 1   10    2   26 o   89.356   2.0660   74.770   3.2780   91.564   6.5962   69.262   3.7775   95.543   3.4519   83.169   2.2710 12.37436 4.131991 
1 1 1   10    2   27 o  116.635   1.6809  136.085   3.9184  131.527   5.4241  141.061   5.6668  114.595   2.3666  118.674   2.3875 -4.079155 3.361734 
1 1 1   10    2   28 o  104.224   1.6677  107.836   3.4595  119.443   5.2106   98.686   4.6264  109.192   2.3860   99.256   2.3305 9.936455 3.335303 
1 1 1   10    2   29 o   68.816   1.9445   47.139   2.6513   45.115   3.4867   49.913   4.0822   67.088   2.5986   70.545   2.8933 -3.457047 3.888990 
1 1 1   10    2   30 o   79.662   1.8802   63.907   2.9702   65.775   3.9842   61.570   4.4563   80.995   2.4595   78.329   2.8446 2.666183 3.760464 
1 1 1   10    2   31 o  120.349   2.0736  145.010   4.9832  135.820   6.8336  155.446   7.2823  116.289   2.9382  124.410   2.9267 -8.120758 4.147160 
1 1 1   10    2   32 o   30.694   4.2449   10.849   2.2276   7.7545   4.2684   12.008   2.6115   26.911   7.5981   34.477   3.7873 -7.566790 8.489706 
1 1 1   10    2   33 o  134.710   2.0129  179.817   5.2389  193.499   8.7440  172.155   6.5434  138.544   3.1557  130.876   2.4999 7.667877 4.025864 
1 1 1   10    2   34 o   77.101   1.7553   59.399   2.6962   66.691   4.0094   53.379   3.6429   81.392   2.4630   72.809   2.5017 8.582680 3.510680 
1 1 1   10    2   35 o   38.542   2.8543   15.272   2.1925   15.831   3.0151   14.645   3.1939   39.339   3.8322   37.744   4.2311 1.595596 5.708589 
1 1 1   10    2   36 o   72.937   2.0542   54.037   2.9954   52.874   4.1653   55.283   4.3106   72.132   2.8873   73.743   2.9228 -1.610489 4.108407 
1 1 1   10    2   37 o   39.049   3.6638   15.934   2.7792   17.549   4.5836   14.995   3.4950   40.343   5.6808   37.755   4.6286 2.587650 7.327682 
1 1 1   10    2   38 o   58.427   4.9432   39.118   5.7182   38.291   8.6199   39.768   7.6416   57.294   7.5225   59.560   6.4150 -2.265373 9.886377 
1 1 1   10    2   39 f   62.331   6.7813   0.0000   0.0000  ?   ?    44.865   8.4537  ?   ?    62.331   6.7813      ?      ? 
1 1 1   10    3    0 o  259.534   4.0186  674.758   20.823  660.902   28.825  689.881   30.114  256.753   5.6194  262.315   5.7463 0.000000 0.000000 
1 1 1   10    3    1 o  234.944   2.5829  552.254   12.132  561.623   17.437  543.460   16.892  236.873   3.6806  233.015   3.6247 3.858444 5.165758 
1 1 1   10    3    2 o  427.521   4.6078  1833.01   39.397  1843.92   56.024  1822.33   55.413  428.777   6.5329  426.265   6.4998 2.511871 9.215594 
1 1 1   10    3    3 f  451.230   5.2483  2046.86   47.000  2072.08   62.916  2015.02   70.700  454.486   6.9217  447.974   7.8911 6.512329 10.49660 
1 1 1   10    3    4 o  238.986   2.6243  571.345   12.539  562.277   17.450  581.025   18.029  237.028   3.6811  240.944   3.7413 -3.916031 5.248589 
1 1 1   10    3    5 o  194.477   2.1799  377.659   8.4664  365.391   11.601  391.637   12.384  191.107   3.0353  197.848   3.1296 -6.741608 4.359726 
1 1 1   10    3    6 o  273.017   3.4340  746.108   18.750  750.921   26.684  741.414   26.352  273.885   4.8713  272.148   4.8415 1.737488 6.868050 
1 1 1   10    3    7 o  456.475   6.0107  2100.47   52.146  2125.19   64.601  2054.25   88.339  460.555   7.0134  452.396   9.7634 8.159607 12.02134 
1 1 1   10    3    8 o  578.080   6.2122  3350.75   71.815  3322.72  100.703  3379.77  102.444  575.626   8.7472  580.533   8.8233 -4.906555 12.42436 
1 1 1   10    3    9 o  437.247   4.7091  1914.89   41.181  1919.79   58.406  1910.05   58.072  437.802   6.6703  436.692   6.6491 1.110138 9.418273 
1 1 1   10    3   10 f  392.561   4.2349  1542.92   33.249  1539.98   46.945  1545.87   47.097  392.187   5.9850  392.935   5.9930 -0.7488708 8.469703 
1 1 1   10    3   11 o  323.973   5.7743  1044.63   32.081  1065.98   65.417  1037.87   36.812  325.957   10.035  321.988   5.7163 3.969482 11.54855 
1 1 1   10    3   12 o  178.333   2.0771  317.933   7.4054  324.801   10.656  311.519   10.298  180.193   2.9569  176.472   2.9179 3.721786 4.154169 
1 1 1   10    3   13 f  103.974   1.7190  107.573   3.5389  111.943   5.4473  104.381   4.6550  105.790   2.5746  102.157   2.2783 3.633026 3.437920 
1 1 1   10    3   14 o  136.540   1.9179  187.066   5.2123  193.392   7.1067  179.702   7.6680  139.048   2.5555  134.032   2.8605 5.015976 3.835737 
1 1 1   10    3   15 o  158.563   2.1419  251.075   6.6709  249.164   8.6385  253.897   10.500  157.823   2.7368  159.303   3.2955 -1.480042 4.283732 
1 1 1   10    3   16 o  285.020   3.3913  810.019   19.022  795.186   24.677  831.738   29.861  281.847   4.3778  288.193   5.1807 -6.346039 6.782656 
1 1 1   10    3   17 o  274.715   3.6892  766.828   19.561  800.684   24.928  712.575   31.556  282.788   4.4076  266.642   5.9173 16.14563 7.378425 
1 1 1   10    3   18 o  131.363   1.7548  172.622   4.6099  174.595   6.5667  170.705   6.4731  132.103   2.4854  130.623   2.4778 1.479752 3.509511 
1 1 1   10    3   19 o  367.757   4.3363  1343.97   31.175  1417.28   50.232  1298.04   39.758  375.720   6.6848  359.794   5.5251 15.92572 8.672576 
1 1 1   10    3   20 o  233.218   2.8180  542.524   12.952  558.562   20.244  531.408   16.854  236.090   4.2873  230.346   3.6583 5.744110 5.636008 
1 1 1   10    3   21 o  178.283   2.2611  318.240   7.9861  317.866   10.588  318.734   12.164  178.178   2.9711  178.387   3.4094 -0.2082520 4.522292 
1 1 1   10    3   22 o  272.930   3.2600  745.826   17.573  737.647   23.043  757.196   27.168  271.214   4.2481  274.647   4.9460 -3.432770 6.519943 
1 1 1   10    3   23 o  126.982   1.8038  161.934   4.5648  153.837   6.6344  169.214   6.2906  123.951   2.6762  130.014   2.4192 -6.062866 3.607581 
1 1 1   10    3   24 o  174.359   2.4958  302.941   8.1831  310.146   14.329  299.454   9.9687  175.816   4.0750  172.903   2.8827 2.913208 4.991560 
1 1 1   10    3   25 o   82.931   1.6185   68.891   2.6794   63.553   3.7636   74.377   3.8155   79.669   2.3620   86.193   2.2133 -6.523987 3.236939 
1 1 1   10    3   26 o  153.320   2.0893  229.352   6.1566  257.779   10.495  214.436   7.6020  160.332   3.2729  146.308   2.5979 14.02396 4.178624 
1 1 1   10    3   27 o  164.639   2.1390  272.591   7.0137  261.018   10.269  282.709   9.6022  161.332   3.1826  167.947   2.8587 -6.615387 4.277966 
1 1 1   10    3   28 o  129.529   1.7637  166.290   4.5424  151.068   6.0424  186.072   6.8883  122.790   2.4605  136.269   2.5275 -13.47826 3.527319 
1 1 1   10    3   29 o   59.437   2.3136   35.755   2.7273   32.012   3.9745   39.086   3.7494   56.455   3.5200   62.419   3.0034 -5.963848 4.627193 
1 1 1   10    3   30 o   95.806   1.8096   91.931   3.4513   90.820   4.6487   93.296   5.1519   95.174   2.4422   96.437   2.6711 -1.263222 3.619264 
1 1 1   10    3   31 o   46.051   2.9286   22.405   2.5332   18.022   4.1334   25.042   3.2059   42.193   4.8982   49.910   3.2117 -7.717175 5.857224 
1 1 1   10    3   32 o   91.049   2.2113   81.142   3.6019   88.756   6.9908   78.390   4.2026   93.740   3.7288   88.358   2.3782 5.382141 4.422636 
1 1 1   10    3   33 o   52.276   2.8982   27.557   2.8938   28.247   4.9028   27.188   3.5849   52.670   4.6542   51.882   3.4549 0.7882156 5.796380 
1 1 1   10    3   34 o   79.045   1.9254   63.835   2.9821   58.302   4.5890   67.879   3.9235   75.965   3.0204   82.125   2.3887 -6.159203 3.850866 
1 1 1   10    3   35 o   41.174   3.1291   17.838   2.4642   18.889   3.1237   16.106   4.0098   43.015   3.6309   39.332   5.0973 3.682884 6.258292 
1 1 1   10    3   36 o   24.577   5.1416   5.5404   2.7313   11.280   4.8183   2.8232   3.3153   31.234   7.7422   17.921   6.7678 13.31293 10.28322 
1 1 1   10    3   37 o   27.499   6.0258   8.2795   3.1031   10.628   7.1684   7.7380   3.4423   29.013   10.079   25.985   6.6069 3.027897 12.05157 
1 1 1   10    3   38 o   27.514   7.0063   9.9307   4.9581   8.7478   7.2323   10.980   6.8103   26.308   9.9780   28.721   9.8384 -2.412806 14.01266 
1 1 1   10    3   39 o   77.040   5.9638   0.0000   0.0000  ?   ?    66.632   9.1891  ?   ?    77.040   5.9638      ?      ? 
1 1 1   10    4    0 o  124.146   2.2000  153.958   5.4431  161.950   8.0269  147.154   7.4059  127.121   3.1615  121.172   3.0603 0.000000 0.000000 
1 1 1   10    4    1 f   89.255   1.4956   79.341   2.6258   81.577   4.1297   77.823   3.4021   90.304   2.2865   88.206   1.9285 2.098015 2.991210 
1 1 1   10    4    2 o  392.761   4.2365  1545.87   33.274  1562.17   47.551  1530.22   46.577  394.785   6.0224  390.737   5.9601 4.047913 8.473016 
1 1 1   10    4    3 o  184.884   2.0868  341.816   7.7132  336.072   10.723  347.974   11.103  183.276   2.9254  186.492   2.9768 -3.215469 4.173683 
1 1 1   10    4    4 o  255.585   2.7939  653.692   14.280  659.842   20.371  647.749   20.024  256.766   3.9667  254.404   3.9354 2.362061 5.587733 
1 1 1   10    4    5 o  323.706   4.0461  1049.09   26.188  1064.40   37.563  1034.62   36.530  326.000   5.7611  321.413   5.6827 4.586975 8.092212 
1 1 1   10    4    6 f  247.322   3.1258  611.910   15.457  622.140   22.202  602.287   21.532  249.326   4.4524  245.318   4.3885 4.007431 6.251621 
1 1 1   10    4    7 o  182.640   2.0671  333.614   7.5495  330.009   10.568  337.371   10.788  181.633   2.9093  183.647   2.9372 -2.014099 4.134119 
1 1 1   10    4    8 o  188.754   2.3089  355.608   8.6015  351.521   11.255  361.349   13.338  187.458   3.0019  190.049   3.5090 -2.591278 4.617860 
1 1 1   10    4    9 o  169.797   2.1186  288.728   7.1331  285.872   10.792  290.943   9.5057  169.047   3.1919  170.547   2.7868 -1.500122 4.237289 
1 1 1   10    4   10 o  292.153   4.1084  856.428   23.620  843.423   36.705  865.621   30.859  290.225   6.3235  294.080   5.2467 -3.855011 8.216749 
1 1 1   10    4   11 o  186.891   2.6451  349.142   9.2651  350.313   16.253  348.578   11.277  187.107   4.3432  186.674   3.0204 0.4332275 5.290245 
1 1 1   10    4   12 o  224.425   2.5076  503.869   11.255  507.654   16.002  500.164   15.834  225.259   3.5519  223.591   3.5407 1.667572 5.015293 
1 1 1   10    4   13 o  132.622   1.7413  175.928   4.6167  176.066   6.4375  175.780   6.6244  132.676   2.4260  132.567   2.4985 0.1086884 3.482567 
1 1 1   10    4   14 o  381.492   4.1305  1457.12   31.512  1469.95   44.932  1444.70   44.206  383.143   5.8636  379.841   5.8191 3.301514 8.260929 
1 1 1   10    4   15 o  338.561   3.9776  1150.99   26.773  1178.80   36.201  1117.42   39.777  343.116   5.2754  334.005   5.9545 9.110779 7.955254 
1 1 1   10    4   16 o  122.917   2.0879  147.870   4.7456  142.822   5.6659  159.733   8.6861  119.489   2.3709  126.344   3.4375 -6.854874 4.175807 
1 1 1   10    4   17 o  364.864   3.9629  1333.68   28.912  1350.58   41.417  1317.61   40.379  367.113   5.6409  362.614   5.5677 4.499176 7.925872 
1 1 1   10    4   18 o  236.613   2.6490  559.284   12.516  580.769   18.334  540.535   17.127  240.855   3.8061  232.371   3.6853 8.484467 5.297901 
1 1 1   10    4   19 o  133.960   2.1582  174.913   5.3032  191.352   9.8746  168.249   6.2868  138.246   3.5714  129.675   2.4241 8.571472 4.316351 
1 1 1   10    4   20 o  215.645   2.6470  464.913   11.252  470.920   17.510  460.688   14.685  216.800   4.0384  214.489   3.4233 2.310806 5.294095 
1 1 1   10    4   21 o  256.564   2.8440  659.517   14.589  669.089   20.950  650.504   20.328  258.366   4.0543  254.762   3.9895 3.604126 5.688049 
1 1 1   10    4   22 o  170.421   2.0266  290.735   6.9066  285.820   9.6679  295.857   9.8701  168.951   2.8612  171.891   2.8710 -2.940262 4.053279 
1 1 1   10    4   23 o  129.577   1.7090  167.226   4.4125  177.684   6.5936  158.745   5.9381  133.224   2.4746  125.930   2.3577 7.293900 3.417978 
1 1 1   10    4   24 o  100.272   1.8328  100.698   3.6749   98.649   5.2027  102.738   5.1915   99.252   2.6210  101.291   2.5627 -2.039314 3.665608 
1 1 1   10    4   25 o   70.405   1.7065   49.616   2.3990   49.999   3.5000   49.276   3.2946   70.659   2.4767   70.151   2.3482 0.5080261 3.412956 
1 1 1   10    4   26 o   83.011   2.0882   70.484   3.1747   65.489   5.6917   72.740   3.8250   80.792   3.5224   85.231   2.2439 -4.438789 4.176447 
1 1 1   10    4   27 o   95.354   1.9872   88.483   3.4635   97.618   6.5003   84.861   4.0929   98.651   3.2946   92.056   2.2231 6.595268 3.974455 
1 1 1   10    4   28 o   90.285   1.6828   81.820   3.0329   77.319   4.3357   86.133   4.2441   87.843   2.4679   92.728   2.2885 -4.884674 3.365628 
1 1 1   10    4   29 o  142.800   1.8607  203.833   5.3064  192.757   7.2743  216.430   7.7579  138.667   2.6229  146.933   2.6399 -8.266174 3.721429 
1 1 1   10    4   30 o   56.919   2.3476   32.494   2.5411   32.768   4.3321   32.351   3.1376   57.058   3.7962   56.780   2.7629 0.2783012 4.695188 
1 1 1   10    4   31 o   95.738   1.8173   89.486   3.2458   98.833   5.8702   85.371   3.8955   99.187   2.9591   92.288   2.1105 6.898369 3.634649 
1 1 1   10    4   32 o   88.229   2.1675   75.389   3.2020   83.921   6.8929   73.041   3.6158   91.133   3.7818   85.324   2.1189 5.808846 4.334931 
1 1 1   10    4   33 o   59.625   2.5594   34.332   2.9118   41.403   5.1026   30.917   3.5458   63.896   3.9929   55.353   3.2029 8.543514 5.118754 
1 1 1   10    4   34 o   62.506   2.0468   39.257   2.4211   40.060   4.1796   38.851   2.9702   62.889   3.3230   62.124   2.3905 0.7652588 4.093546 
1 1 1   10    4   35 o   45.048   2.9369   20.665   2.5063   20.266   3.0741   21.455   4.3282   44.595   3.4467   45.501   4.7561 -0.9063416 5.873710 
1 1 1   10    4   36 o   40.258   3.7084   17.444   2.7910   15.939   4.7589   18.232   3.4459   38.505   6.1796   42.010   4.1013 -3.505398 7.416713 
1 1 1   10    4   37 o   42.241   5.2008   18.284   3.1833   24.037   8.0892   17.229   3.4626   43.872   9.4877   40.609   4.2634 3.262703 10.40156 
1 1 1   10    4   38 o   18.919   8.3975   0.0000   0.0000  ?   ?    0.6599   6.3697  ?   ?    18.919   8.3975      ?      ? 
1 1 1   10    4   39 o   22.504   9.3332   0.0000   0.0000  ?   ?    5.3977   6.8870  ?   ?    22.504   9.3332      ?      ? 
1 1 1   10    4   40 f   28.741   10.399   0.0000   0.0000  ?   ?    13.486   7.6991  ?   ?    28.741   10.399      ?      ? 
1 1 1   10    5    0 o   67.551   1.9596   45.808   2.6332   44.860   3.6025   46.895   3.8584   66.807   2.7059   68.296   2.8353 0.000000 0.000000 
1 1 1   10    5    1 o  398.278   4.2936  1589.64   34.200  1584.36   48.194  1595.00   48.541  397.614   6.0604  398.943   6.0837 -1.329590 8.587197 
1 1 1   10    5    2 o  403.859   4.3590  1633.96   35.200  1656.80   50.451  1612.30   49.135  406.602   6.2040  401.115   6.1248 5.486420 8.717969 
1 1 1   10    5    3 o  137.262   1.6588  188.459   4.5537  189.004   6.4657  187.923   6.4144  137.459   2.3519  137.066   2.3399 0.3932495 3.317591 
1 1 1   10    5    4 o  509.592   6.3493  2604.06   64.658  2665.97   93.741  2547.87   89.302  515.339   9.0950  503.845   8.8620 11.49405 12.69865 
1 1 1   10    5    5 o  607.210   8.4489  3703.90  100.313  3733.73  159.884  3684.53  128.823  608.850   13.130  605.571   10.637 3.278503 16.89771 
1 1 1   10    5    6 o  200.806   2.4302  403.620   9.6641  401.920   14.720  404.908   12.812  200.428   3.6721  201.184   3.1841 -0.7563629 4.860386 
1 1 1   10    5    7 o  470.619   5.0639  2218.56   47.656  2196.11   66.720  2241.95   68.093  468.193   7.1253  473.046   7.1973 -4.852509 10.12777 
1 1 1   10    5    8 o  345.387   4.0419  1192.72   27.579  1184.17   36.216  1204.54   42.551  343.945   5.2647  346.829   6.1343 -2.884430 8.083783 
1 1 1   10    5    9 o  264.321   2.8945  698.932   15.300  691.784   21.421  706.375   21.859  262.943   4.0734  265.700   4.1135 -2.756989 5.789080 
1 1 1   10    5   10 o  224.605   2.8832  504.673   12.950  500.888   18.126  508.619   18.506  223.745   4.0506  225.464   4.1041 -1.718536 5.766373 
1 1 1   10    5   11 o  258.299   3.0758  667.312   15.710  669.724   24.119  665.534   20.703  258.691   4.6617  257.906   4.0138 0.7850647 6.151594 
1 1 1   10    5   12 o  163.969   2.1187  265.866   6.8018  283.618   10.936  254.667   8.6861  168.377   3.2476  159.561   2.7219 8.815552 4.237375 
1 1 1   10    5   13 o  479.148   5.1619  2300.25   49.465  2308.67   70.200  2291.93   69.712  480.018   7.3122  478.278   7.2878 1.740021 10.32374 
1 1 1   10    5   14 o  263.842   2.9166  696.516   15.389  703.643   21.940  689.613   21.592  265.170   4.1370  262.514   4.1125 2.655792 5.833291 
1 1 1   10    5   15 o  249.398   3.4314  609.733   15.686  591.240   18.616  655.007   29.128  243.067   3.8294  255.729   5.6950 -12.66144 6.862767 
1 1 1   10    5   16 o  293.542   4.1483  865.756   23.968  877.069   31.346  849.831   37.189  295.911   5.2964  291.172   6.3861 4.739075 8.296672 
1 1 1   10    5   17 o  192.562   2.2310  370.810   8.5868  377.853   12.406  364.332   11.897  194.315   3.1923  190.809   3.1175 3.505173 4.462026 
1 1 1   10    5   18 o  176.866   2.0901  312.085   7.3764  326.529   10.886  299.823   10.030  180.636   3.0132  173.096   2.8973 7.539520 4.180143 
1 1 1   10    5   19 o  222.066   3.0835  483.304   12.564  521.153   23.305  467.796   14.918  227.979   5.1113  216.152   3.4508 11.82625 6.167061 
1 1 1   10    5   20 o  144.294   1.9733  207.890   5.5883  211.054   8.8259  205.772   7.2200  145.195   3.0393  143.392   2.5176 1.802872 3.946590 
1 1 1   10    5   21 o  192.039   2.3882  366.347   9.1292  419.264   13.578  322.689   12.333  204.596   3.3182  179.482   3.4357 25.11403 4.776491 
1 1 1   10    5   22 o  173.308   2.3677  300.804   8.2040  305.153   11.784  296.714   11.428  174.520   3.3762  172.095   3.3203 2.424698 4.735331 
1 1 1   10    5   23 o  130.586   2.1803  171.169   5.6379  173.355   7.4915  168.313   8.5615  131.567   2.8470  129.606   3.3029 1.961044 4.360598 
1 1 1   10    5   24 o  161.780   2.2638  261.850   7.3171  271.826   10.648  252.926   10.072  164.691   3.2328  158.870   3.1698 5.821732 4.527508 
1 1 1   10    5   25 o   70.200   1.7186   49.086   2.4065   53.588   3.5586   45.292   3.2666   73.150   2.4324   67.250   2.4287 5.900177 3.437294 
1 1 1   10    5   26 o  131.464   2.1172  170.016   5.1595  181.832   9.3786  164.888   6.1785  134.622   3.4833  128.307   2.4077 6.314804 4.234440 
1 1 1   10    5   27 f  100.423   1.9030   99.264   3.7701  111.729   5.9538   90.919   4.8711  105.583   2.8195   95.263   2.5567 10.31964 3.806031 
1 1 1   10    5   28 o  106.978   1.6808  114.423   3.5905  118.773   5.2607  110.630   4.9126  108.874   2.4159  105.083   2.3375 3.791519 3.361663 
1 1 1   10    5   29 o   81.758   1.9471   67.514   3.0984   64.854   4.9399   69.238   3.9781   80.393   3.0723   83.123   2.3929 -2.729202 3.894250 
1 1 1   10    5   30 o  138.877   2.2955  177.741   5.5613  227.405   11.602  162.924   6.3368  150.291   3.8597  127.463   2.4857 22.82842 4.590906 
1 1 1   10    5   31 o   25.928   5.0169   6.9771   2.4211   7.0267   4.9146   6.9612   2.7821   26.174   8.3437   25.681   5.5731 0.4927979 10.03378 
1 1 1   10    5   32 o   56.803   2.7730   32.604   2.6704   32.671   5.5020   32.584   3.0543   56.673   4.8542   56.933   2.6824 -0.2600708 5.545994 
1 1 1   10    5   33 o   63.801   2.1161   40.555   2.5812   42.716   4.3938   39.416   3.1896   65.010   3.3793   62.592   2.5479 2.418114 4.232238 
1 1 1   10    5   34 o  102.762   1.7664  107.282   3.4628  103.433   5.7940  109.421   4.3190  101.193   2.8628  104.330   2.0699 -3.136856 3.532750 
1 1 1   10    5   35 f   19.011   4.6354   3.5523   2.1478   2.7854   2.9258   4.4484   3.1628   17.500   6.4028   20.522   6.7046 -3.022013 9.270841 
1 1 1   10    5   36 o   26.297   5.0975   7.9022   2.6551   7.5758   4.7009   8.0551   3.2175   25.680   8.1575   26.914   6.1148 -1.233730 10.19491 
1 1 1   10    5   37 o   49.079   4.2945   24.239   3.2202   29.754   7.8718   23.131   3.5289   50.879   7.7358   47.279   3.7320 3.599529 8.588959 
1 1 1   10    5   38 o   31.392   6.9613   0.0000   0.0000  ?   ?    11.675   4.2551  ?   ?    31.392   6.9613      ?      ? 
1 1 1   10    5   39 o   36.726   9.9055   0.0000   0.0000  ?   ?    19.152   7.4433  ?   ?    36.726   9.9055      ?      ? 
1 1 1   10    6    0 o  363.898   6.8358  1334.19   47.026  1317.29   80.444  1342.96   57.961  361.876   11.138  365.921   7.9282 0.000000 0.000000 
1 1 1   10    6    1 o  200.609   2.4198  403.580   9.6387  410.666   12.942  394.755   14.444  202.598   3.1940  198.620   3.6360 3.978104 4.839633 
1 1 1   10    6    2 o  162.171   2.4190  260.690   7.6172  253.294   9.6121  273.174   12.489  159.118   3.0204  165.224   3.7793 -6.106018 4.837977 
1 1 1   10    6    3 o  447.416   6.8229  2009.44   61.039  1983.79   85.221  2036.47   87.469  444.496   9.5862  450.335   9.7115 -5.839508 13.64585 
1 1 1   10    6    4 o  282.496   3.9654  799.839   21.983  803.108   28.494  795.033   34.551  283.245   5.0299  281.746   6.1317 1.498596 7.930743 
1 1 1   10    6    5 o  319.233   3.7363  1018.74   23.568  1029.47   36.343  1010.95   30.961  320.656   5.6669  317.810   4.8709 2.846497 7.472605 
1 1 1   10    6    6 o  353.812   3.8263  1252.99   27.073  1264.95   38.638  1241.45   37.945  355.469   5.4347  352.156   5.3876 3.312775 7.652596 
1 1 1   10    6    7 o  408.409   4.4012  1670.18   35.947  1658.91   50.493  1681.76   51.189  407.014   6.2029  409.804   6.2455 -2.789520 8.802402 
1 1 1   10    6    8 o  349.297   4.3711  1221.71   30.536  1217.39   43.042  1226.08   43.326  348.676   6.1723  349.918   6.1909 -1.241882 8.742119 
1 1 1   10    6    9 o  468.110   6.1802  2194.81   54.470  2202.69   94.683  2190.91   66.593  468.540   10.104  467.681   7.1194 0.8590698 12.36035 
1 1 1   10    6   10 o  343.837   4.3122  1182.99   29.640  1206.25   42.710  1161.39   41.168  347.091   6.1526  340.584   6.0437 6.507446 8.624431 
1 1 1   10    6   11 o  212.396   2.5941  449.817   10.854  460.025   16.967  442.745   14.122  214.420   3.9564  210.371   3.3563 4.048523 5.188292 
1 1 1   10    6   12 o  283.273   3.3650  800.512   18.780  817.846   29.337  788.476   24.445  285.844   5.1316  280.702   4.3542 5.142029 6.729961 
1 1 1   10    6   13 o  292.531   3.4649  857.854   20.102  867.135   26.832  845.979   30.351  294.356   4.5577  290.707   5.2201 3.648621 6.929813 
1 1 1   10    6   14 o   80.939   1.7135   65.519   2.7734   66.085   3.9595   64.973   3.8859   81.282   2.4357   80.596   2.4108 0.6864624 3.426982 
1 1 1   10    6   15 o  239.514   2.8797  575.858   13.728  593.888   18.699  554.779   20.219  243.605   3.8380  235.424   4.2942 8.180313 5.759363 
1 1 1   10    6   16 o  351.848   4.9336  1245.19   34.168  1261.99   44.697  1221.58   52.997  354.809   6.2988  348.887   7.5952 5.922211 9.867157 
1 1 1   10    6   17 o  296.951   3.2564  881.731   19.314  910.588   28.198  856.225   26.510  301.513   4.6760  292.388   4.5333 9.124420 6.512802 
1 1 1   10    6   18 o  204.339   2.3334  417.919   9.5360  416.077   13.478  419.764   13.494  203.888   3.3052  204.790   3.2946 -0.9019928 4.666783 
1 1 1   10    6   19 o   96.158   2.1963   93.344   4.0746   89.522   6.6400   95.653   5.1605   94.551   3.5113   97.765   2.6392 -3.213249 4.392629 
1 1 1   10    6   20 o  188.240   2.3533  355.759   8.8370  373.973   12.286  336.236   12.720  193.257   3.1787  183.224   3.4711 10.03294 4.706688 
1 1 1   10    6   21 o  177.076   2.0806  313.970   7.3680  313.290   10.477  314.635   10.364  176.885   2.9615  177.267   2.9232 -0.3824158 4.161202 
1 1 1   10    6   22 o  157.415   2.0741  248.543   6.4829  251.432   8.6915  244.921   9.7329  158.462   2.7425  156.368   3.1122 2.094376 4.148102 
1 1 1   10    6   23 o  211.676   3.4148  449.048   14.457  449.048   14.457  ?   ?   211.676   3.4148  ?   ?       ?      ? 
1 1 1   10    6   24 o  144.882   1.9670  209.538   5.6037  214.112   8.8114  206.432   7.2612  146.185   3.0138  143.580   2.5286 2.604645 3.934080 
1 1 1   10    6   25 o  127.591   1.7275  162.093   4.3890  172.852   6.5895  153.514   5.8842  131.369   2.5080  123.813   2.3762 7.556389 3.454953 
1 1 1   10    6   26 o   86.423   1.7103   74.707   2.9158   75.442   4.5222   74.184   3.8145   86.775   2.6057   86.071   2.2159 0.7035828 3.420525 
1 1 1   10    6   27 o   40.306   2.4518   16.093   1.9521   17.600   3.0576   15.056   2.5363   41.871   3.6512   38.741   3.2734 3.129841 4.903653 
1 1 1   10    6   28 o  107.873   1.8291  117.032   3.9317  126.699   5.5088  106.994   5.6131  112.442   2.4496  103.303   2.7168 9.138298 3.658112 
1 1 1   10    6   29 o  153.314   2.0324  229.590   5.8327  253.278   10.478  218.955   7.0210  158.816   3.2989  147.811   2.3750 11.00479 4.064859 
1 1 1   10    6   30 o  136.695   2.1370  185.480   5.7810  202.091   8.9815  173.731   7.5538  141.832   3.1663  131.558   2.8709 10.27391 4.274021 
1 1 1   10    6   31 o   53.352   2.8608   27.293   2.4737   31.232   5.6032   26.340   2.7569   55.487   5.0491   51.217   2.6913 4.269333 5.721632 
1 1 1   10    6   32 o   63.313   2.2613   42.922   2.5405   34.621   4.5997   46.565   3.0475   58.511   3.9306   68.115   2.2371 -9.603142 4.522590 
1 1 1   10    6   33 o   26.037   4.5503   7.6098   2.3087   5.5234   4.2169   8.5029   2.7590   23.240   7.7417   28.835   4.7840 -5.595306 9.100604 
1 1 1   10    6   34 o   82.566   1.8883   70.260   3.0420   60.592   4.6423   77.535   4.0269   77.383   2.9996   87.750   2.2946 -10.36642 3.776574 
1 1 1   10    6   35 o   20.989   4.8545   4.6983   2.3903   3.4218   3.6157   5.6893   3.1858   19.249   7.1092   22.729   6.6122 -3.480249 9.708907 
1 1 1   10    6   36 o   38.070   3.9449   15.139   2.9737   18.001   4.6011   13.087   3.8969   41.090   5.5988   35.050   5.5590 6.039639 7.889779 
1 1 1   10    6   37 o   45.839   5.3290   29.172   3.3157   16.811   7.5840   32.094   3.6868   35.797   10.135   55.881   3.2988 -20.08364 10.65809 
1 1 1   10    6   38 o   21.814   7.5990   0.0000   0.0000  ?   ?    5.5519   4.0770  ?   ?    21.814   7.5990      ?      ? 
1 1 1   10    6   39 o   31.157   10.047   0.0000   0.0000  ?   ?    14.298   7.1108  ?   ?    31.157   10.047      ?      ? 
1 1 1   10    7    0 o  172.815   3.9837  299.335   13.711  307.006   20.117  292.682   18.736  174.870   5.7659  170.760   5.4986 0.000000 0.000000 
1 1 1   10    7    1 f  301.891   5.3768  910.872   27.937  908.272   32.140  918.906   56.503  301.197   5.3354  302.585   9.3367 -1.388062 10.75360 
1 1 1   10    7    2 o  416.326   7.3425  1746.31   53.115  1751.96   61.498  1729.74  105.383  418.106   7.3544  414.546   12.711 3.559998 14.68497 
1 1 1   10    7    3 o  383.666   5.3613  1470.70   40.113  1454.90   51.190  1495.84   64.568  381.096   6.7162  386.236   8.3587 -5.139160 10.72262 
1 1 1   10    7    4 o  298.360   3.7422  890.979   22.327  883.079   31.271  899.193   31.889  297.013   5.2643  299.707   5.3201 -2.694275 7.484377 
1 1 1   10    7    5 o  300.743   3.5319  905.092   21.020  903.950   27.775  906.622   32.157  300.541   4.6208  300.945   5.3426 -0.4045410 7.063704 
1 1 1   10    7    6 o  255.722   3.0321  654.944   15.363  658.627   20.415  650.135   23.330  256.564   3.9785  254.881   4.5767 1.683029 6.064191 
1 1 1   10    7    7 o  405.681   4.3770  1647.74   35.509  1631.79   49.745  1664.32   50.702  403.681   6.1615  407.680   6.2184 -3.998688 8.753994 
1 1 1   10    7    8 o  153.481   2.2994  235.756   7.0385  213.295   9.8582  259.112   10.053  146.018   3.3757  160.943   3.1230 -14.92465 4.598757 
1 1 1   10    7    9 o  156.234   2.0301  243.327   6.2394  248.690   9.7963  239.667   8.0933  157.674   3.1065  154.794   2.6142 2.879883 4.060121 
1 1 1   10    7   10 o  133.392   1.8449  178.352   4.8767  180.859   6.4968  175.117   7.3807  134.470   2.4157  132.313   2.7891 2.156494 3.689823 
1 1 1   10    7   11 o  251.519   3.0128  630.711   14.914  645.907   23.394  620.308   19.356  254.048   4.6043  248.991   3.8870 5.057236 6.025666 
1 1 1   10    7   12 o  250.197   2.7745  625.964   13.877  637.873   19.999  614.907   19.271  252.489   3.9603  247.905   3.8867 4.584427 5.548944 
1 1 1   10    7   13 o  226.270   3.1431  510.407   13.289  517.931   23.512  506.875   16.108  227.458   5.1685  225.081   3.5783 2.377533 6.286284 
1 1 1   10    7   14 o  135.766   1.7893  184.358   4.8582  186.022   6.9240  182.744   6.8184  136.369   2.5387  135.162   2.5223 1.206696 3.578680 
1 1 1   10    7   15 o  190.682   2.3831  364.459   9.0385  370.179   12.214  357.534   13.438  192.346   3.1750  189.019   3.5547 3.327255 4.766206 
1 1 1   10    7   16 o  311.736   4.3879  979.902   27.092  1020.23   36.334  929.401   40.657  319.065   5.6937  304.407   6.6781 14.65839 8.775836 
1 1 1   10    7   17 o  216.112   2.6576  468.317   11.396  473.827   15.241  461.329   17.163  217.572   3.5024  214.652   3.9980 2.919525 5.315136 
1 1 1   10    7   18 o  159.022   2.0657  251.865   6.4769  260.156   10.114  246.100   8.4331  161.221   3.1367  156.823   2.6887 4.397232 4.131321 
1 1 1   10    7   19 o  195.163   2.6087  381.492   10.182  380.113   14.447  382.854   14.352  194.811   3.7081  195.515   3.6703 -0.7044373 5.217394 
1 1 1   10    7   20 o   54.080   1.9286   29.124   2.0754   30.727   3.1266   27.861   2.7748   55.401   2.8217   52.758   2.6297 2.642647 3.857172 
1 1 1   10    7   21 o  175.494   2.2459  306.503   7.7223  318.025   12.320  299.046   9.9111  178.168   3.4573  172.819   2.8675 5.348343 4.491727 
1 1 1   10    7   22 o  168.430   2.1672  284.801   7.2553  290.320   9.7873  278.069   10.810  170.262   2.8742  166.597   3.2443 3.664841 4.334336 
1 1 1   10    7   23 o  120.516   2.0535  145.803   4.7118  146.540   5.8385  144.427   7.9792  120.984   2.4129  120.048   3.3234 0.9369354 4.106936 
1 1 1   10    7   24 o   59.975   1.9732   35.296   2.2807   38.727   3.8456   33.434   2.8326   62.166   3.0930   57.784   2.4510 4.382324 3.946413 
1 1 1   10    7   25 o   87.782   1.7540   77.273   3.0745   79.277   4.2649   75.104   4.4361   88.973   2.3967   86.591   2.5616 2.381897 3.507979 
1 1 1   10    7   26 o   99.794   1.6439   99.747   3.2775   93.639   4.6024  106.033   4.6684   96.690   2.3800  102.898   2.2685 -6.207817 3.287900 
1 1 1   10    7   27 o   24.566   4.4425   6.3597   2.1918   6.7086   2.9887   5.9538   3.2241   25.262   5.9972   23.869   6.5558 1.392866 8.885060 
1 1 1   10    7   28 o  143.097   2.0298  202.488   5.6500  217.474   9.2654  193.616   7.1289  147.211   3.1470  138.984   2.5646 8.227356 4.059675 
1 1 1   10    7   29 o  143.243   2.0432  204.061   5.7147  214.161   9.2305  197.783   7.2770  146.044   3.1602  140.442   2.5907 5.601791 4.086404 
1 1 1   10    7   30 o   90.978   1.7933   80.953   3.0469   88.765   5.4909   77.477   3.6626   94.025   2.9199   87.930   2.0827 6.094719 3.586559 
1 1 1   10    7   31 o   68.797   2.3440   45.342   2.6833   51.897   5.8643   43.606   3.0178   71.667   4.0914   65.928   2.2887 5.739212 4.688000 
1 1 1   10    7   32 o   45.881   3.0084   21.479   2.3080   21.064   4.8203   21.603   2.6290   45.422   5.3062   46.340   2.8366 -0.9180946 6.016819 
1 1 1   10    7   33 o  100.936   1.8458  100.488   3.5791  110.070   6.0770   95.398   4.4287  104.459   2.9088   97.413   2.2731 7.046638 3.691652 
1 1 1   10    7   34 o   17.732   4.6102   2.7881   2.1905   1.1747   3.5848   3.7494   2.7673   16.377   6.7592   19.087   6.2715 -2.710648 9.220498 
1 1 1   10    7   35 o   50.742   2.6436   25.776   2.6491   30.604   4.1655   22.498   3.4328   54.612   3.8137   46.871   3.6619 7.741035 5.287136 
1 1 1   10    7   36 o   42.150   3.6874   0.0000   0.0000  ?   ?    18.312   3.1085  ?   ?    42.150   3.6874      ?      ? 
1 1 1   10    7   37 o   33.106   4.9015   0.0000   0.0000  ?   ?    11.656   3.2454  ?   ?    33.106   4.9015      ?      ? 
1 1 1   10    7   38 o   32.698   6.7258   0.0000   0.0000  ?   ?    12.552   4.2476  ?   ?    32.698   6.7258      ?      ? 
1 1 1   10    8    0 o  282.704   6.1922  798.891   34.800  843.450   52.052  762.878   46.796  289.784   9.0003  275.623   8.5069 0.000000 0.000000 
1 1 1   10    8    1 o  280.998   3.9474  791.138   21.752  787.340   34.271  793.701   28.149  280.400   6.1111  281.596   4.9982 -1.195313 7.894786 
1 1 1   10    8    2 o  293.183   3.4419  860.482   19.990  859.116   30.431  861.518   26.513  292.961   5.1936  293.406   4.5181 -0.4449158 6.883823 
1 1 1   10    8    3 o  326.738   3.8255  1068.40   24.739  1070.89   37.828  1066.55   32.702  327.044   5.7833  326.431   5.0091 0.6132507 7.651010 
1 1 1   10    8    4 o  220.780   2.4484  487.560   10.810  482.667   15.132  492.659   15.447  219.650   3.4445  221.911   3.4805 -2.261017 4.896773 
1 1 1   10    8    5 o  230.591   2.7585  533.554   12.654  548.684   17.177  515.600   18.712  234.183   3.6675  226.999   4.1216 7.184494 5.517028 
1 1 1   10    8    6 o  326.864   3.8318  1070.07   24.803  1073.57   32.883  1065.45   37.779  327.509   5.0202  326.219   5.7904 1.290039 7.663595 
1 1 1   10    8    7 o  346.999   4.3353  1205.58   30.087  1209.68   42.646  1201.52   42.453  347.586   6.1346  346.412   6.1275 1.173492 8.670568 
1 1 1   10    8    8 o  194.890   2.5541  379.334   9.9399  369.053   13.615  391.070   14.546  192.068   3.5442  197.711   3.6786 -5.643219 5.108182 
1 1 1   10    8    9 o  196.418   2.4148  385.318   9.3574  382.114   12.240  389.823   14.515  195.444   3.1314  197.393   3.6768 -1.948868 4.829532 
1 1 1   10    8   10 o  197.743   2.4526  388.372   9.5173  377.173   12.242  405.478   15.131  194.174   3.1524  201.312   3.7581 -7.138382 4.905178 
1 1 1   10    8   11 o  191.097   2.3877  366.499   9.0566  355.173   13.557  375.628   12.171  188.416   3.5975  193.777   3.1405 -5.360352 4.775446 
1 1 1   10    8   12 o  399.546   4.6646  1598.14   36.867  1605.13   56.521  1592.96   48.639  400.257   7.0606  398.834   6.0976 1.423065 9.329120 
1 1 1   10    8   13 o  201.357   2.5060  404.557   9.9395  412.008   15.525  399.381   12.939  202.914   3.8255  199.799   3.2380 3.115143 5.011903 
1 1 1   10    8   14 o  408.807   4.7734  1674.61   38.616  1671.20   51.017  1679.18   59.091  408.390   6.2462  409.224   7.2199 -0.8345642 9.546813 
1 1 1   10    8   15 o  230.284   2.5946  529.735   11.933  548.800   17.449  512.988   16.355  234.166   3.7259  226.402   3.6118 7.763458 5.189177 
1 1 1   10    8   16 o  314.556   3.9719  991.626   24.986  1000.10   35.616  983.416   35.060  315.876   5.6377  313.236   5.5965 2.640228 7.943805 
1 1 1   10    8   17 o  278.134   3.5553  757.451   19.430  868.614   31.200  687.033   24.832  294.391   5.2991  261.877   4.7412 32.51398 7.110524 
1 1 1   10    8   18 o  163.303   2.1536  266.815   6.9277  267.657   10.782  266.224   9.0412  163.508   3.2969  163.097   2.7717 0.4108276 4.307229 
1 1 1   10    8   19 o  228.214   2.7853  516.612   12.436  497.949   15.879  546.226   20.002  222.975   3.5606  233.453   4.2840 -10.47794 5.570530 
1 1 1   10    8   20 o  101.259   1.5946  102.584   3.2266  103.192   4.6684  102.028   4.4646  101.545   2.2987  100.973   2.2108 0.5714874 3.189272 
1 1 1   10    8   21 o   61.080   1.7763   37.332   2.1693   37.914   3.1145   36.784   3.0232   61.542   2.5304   60.618   2.4937 0.9235153 3.552657 
1 1 1   10    8   22 o   25.110   3.8853   6.5360   1.9768   3.7270   2.7627   9.4829   2.8297   19.485   6.2602   30.735   4.6034 -11.24978 7.770566 
1 1 1   10    8   23 o   85.961   1.7117   74.291   2.9298   78.557   4.0371   69.545   4.2585   88.585   2.2786   83.337   2.5550 5.247314 3.423481 
1 1 1   10    8   24 o   99.978   1.8260  100.226   3.6446   97.987   5.2802  102.263   5.0369   98.905   2.6694  101.051   2.4923 -2.146072 3.651977 
1 1 1   10    8   25 o   75.744   1.7485   57.778   2.6194   55.173   3.9621   59.801   3.4911   74.209   2.6696   77.279   2.2588 -3.070351 3.496936 
1 1 1   10    8   26 o  117.049   1.6905  136.381   3.9351  144.862   5.9521  129.795   5.2449  120.256   2.4748  113.843   2.3036 6.412544 3.380989 
1 1 1   10    8   27 o  115.113   1.8754  132.316   4.2091  135.010   6.7846  130.630   5.3668  116.034   2.9235  114.192   2.3499 1.842186 3.750875 
1 1 1   10    8   28 o   91.892   1.8545   85.891   3.3338   77.895   5.1455   91.676   4.3768   88.125   2.9194   95.659   2.2877 -7.534012 3.708970 
1 1 1   10    8   29 o   81.091   2.0670   65.438   3.3226   70.104   5.1142   62.029   4.3706   83.557   3.0603   78.626   2.7794 4.931183 4.134056 
1 1 1   10    8   30 o   66.524   2.0343   43.628   2.5358   46.748   4.5178   42.193   3.0640   68.184   3.3130   64.865   2.3618 3.319107 4.068665 
1 1 1   10    8   31 o   57.024   2.7032   32.508   2.4775   33.432   5.5318   32.276   2.7709   57.355   4.8225   56.694   2.4438 0.6609955 5.406309 
1 1 1   10    8   32 o   60.032   2.1831   36.776   2.3450   35.257   4.4048   37.376   2.7702   59.053   3.7296   61.012   2.2702 -1.958885 4.366193 
1 1 1   10    8   33 o   35.729   3.5601   14.059   2.2412   11.213   3.8614   15.505   2.7522   32.342   6.1904   39.116   3.5180 -6.773705 7.120242 
1 1 1   10    8   34 o   33.636   3.1779   11.926   1.9416   10.993   3.5054   12.338   2.3319   32.442   5.4027   34.830   3.3476 -2.387878 6.355750 
1 1 1   10    8   35 o   48.235   3.0767   23.051   2.8390   27.780   4.9408   20.720   3.4688   51.587   4.7888   44.883   3.8642 6.704258 6.153432 
1 1 1   10    8   36 o   49.819   2.8733   25.898   2.5475   25.533   4.8361   26.038   2.9970   49.136   4.9212   50.502   2.9672 -1.366531 5.746516 
1 1 1   10    8   37 o   32.950   6.2182   0.0000   0.0000  ?   ?    12.302   3.9481  ?   ?    32.950   6.2182      ?      ? 
1 1 1   10    8   38 o   25.425   7.6783   0.0000   0.0000  ?   ?    7.9540   4.2314  ?   ?    25.425   7.6783      ?      ? 
1 1 1   10    8   39 o   52.395   4.7882   0.0000   0.0000  ?   ?    29.905   5.0176  ?   ?    52.395   4.7882      ?      ? 
1 1 1   10    9    0 o  495.053   7.5640  2459.10   74.809  2445.31  105.078  2473.28  106.528  493.650   10.654  496.455   10.740 0.000000 0.000000 
1 1 1   10    9    1 o  626.400   7.2794  3932.85   90.059  3976.58  139.101  3901.29  118.169  629.210   11.054  623.590   9.4749 5.620483 14.55870 
1 1 1   10    9    2 o  418.016   4.5114  1749.82   37.714  1738.51   52.998  1761.43   53.681  416.649   6.3601  419.383   6.3999 -2.733521 9.022735 
1 1 1   10    9    3 o  189.261   2.1444  357.583   8.1049  345.682   11.099  371.178   11.863  185.895   2.9853  192.627   3.0793 -6.731522 4.288851 
1 1 1   10    9    4 f  288.132   3.1375  830.467   18.075  818.574   25.195  843.076   25.944  286.009   4.4047  290.254   4.4692 -4.245972 6.274964 
1 1 1   10    9    5 o  284.172   3.3574  809.846   18.939  793.843   28.431  822.612   25.394  281.629   5.0476  286.716   4.4285 -5.086792 6.714885 
1 1 1   10    9    6 o  286.383   3.3680  821.463   19.126  815.361   28.950  826.189   25.479  285.424   5.0714  287.342   4.4335 -1.917664 6.736076 
1 1 1   10    9    7 o  468.268   5.8225  2193.36   54.446  2125.26   74.552  2271.21   79.703  460.511   8.0944  476.025   8.3717 -15.51416 11.64499 
1 1 1   10    9    8 o  318.116   4.4620  1017.90   28.002  1042.43   36.939  984.765   42.936  322.681   5.7237  313.551   6.8467 9.129547 8.924025 
1 1 1   10    9    9 o   75.555   2.2806   59.809   3.1798   65.083   3.9195   49.653   5.4387   80.665   2.4295   70.445   3.8602 10.21992 4.561119 
1 1 1   10    9   10 o   79.148   1.8693   63.201   2.8808   65.166   3.7066   60.203   4.5781   80.718   2.2960   77.579   2.9506 3.139565 3.738675 
1 1 1   10    9   11 o  262.587   3.1465  687.065   16.256  706.250   25.544  674.008   21.074  265.638   4.8081  259.536   4.0600 6.102142 6.292980 
1 1 1   10    9   12 o  226.135   2.5432  511.102   11.493  525.041   16.656  498.434   15.879  229.074   3.6355  223.197   3.5572 5.876907 5.086306 
1 1 1   10    9   13 o  210.953   2.4011  444.632   10.120  458.474   14.725  432.243   13.931  214.058   3.4396  207.847   3.3513 6.210617 4.802292 
1 1 1   10    9   14 o  372.040   4.6623  1386.81   34.675  1411.48   49.964  1363.90   48.160  375.221   6.6579  368.860   6.5283 6.361176 9.324515 
1 1 1   10    9   15 o  147.299   1.8719  216.860   5.5101  222.058   7.9899  212.146   7.6089  148.980   2.6815  145.619   2.6126 3.360947 3.743837 
1 1 1   10    9   16 o  198.165   2.6422  392.719   10.465  404.401   15.129  382.000   14.492  200.987   3.7636  195.344   3.7093 5.642868 5.284304 
1 1 1   10    9   17 o  224.311   2.9011  503.251   13.002  518.004   18.907  490.017   17.908  227.421   4.1568  221.201   4.0479 6.220032 5.802168 
1 1 1   10    9   18 o  214.328   2.6207  461.232   11.205  489.756   15.664  431.338   16.036  221.146   3.5416  207.510   3.8639 13.63596 5.241416 
1 1 1   10    9   19 o  293.597   3.5043  858.226   20.166  832.877   25.874  897.447   32.185  288.204   4.4889  298.990   5.3823 -10.78580 7.008546 
1 1 1   10    9   20 o  243.173   2.9184  592.134   14.162  649.347   20.400  538.909   19.676  254.516   4.0076  231.831   4.2436 22.68535 5.836876 
1 1 1   10    9   21 o  100.830   1.7367   99.071   3.3682  111.448   5.7320   92.543   4.1627  105.501   2.7166   96.160   2.1645 9.340729 3.473436 
1 1 1   10    9   22 o  110.412   2.1979  121.582   4.5555  123.714   7.9927  120.557   5.5441  111.092   3.5973  109.732   2.5262 1.359192 4.395739 
1 1 1   10    9   23 o   66.859   1.6859   44.393   2.2401   47.886   3.4067   41.732   2.9733   69.155   2.4631   64.564   2.3026 4.590889 3.371788 
1 1 1   10    9   24 o  126.439   1.8684  159.065   4.6285  165.434   7.3883  154.952   5.9382  128.488   2.8751  124.391   2.3869 4.097107 3.736802 
1 1 1   10    9   25 o   97.696   1.7914   95.534   3.4065   95.963   5.4952   95.267   4.3413   97.854   2.8079   97.538   2.2254 0.3160324 3.582842 
1 1 1   10    9   26 o   56.509   2.3293   32.421   2.3280   31.193   4.4622   32.881   2.7288   55.723   4.0039   57.295   2.3814 -1.572075 4.658566 
1 1 1   10    9   27 f   57.708   2.4060   33.350   2.6178   33.690   4.5446   33.182   3.2024   57.890   3.9252   57.527   2.7834 0.3630905 4.811943 
1 1 1   10    9   28 o   93.023   1.8395   85.590   3.1773   89.850   5.7333   83.702   3.8170   94.631   3.0293   91.416   2.0877 3.214417 3.679025 
1 1 1   10    9   29 o   72.342   2.2332   52.557   3.1997   52.671   4.8788   52.471   4.2385   72.388   3.3699   72.296   2.9313 0.9245300E-01 4.466397 
1 1 1   10    9   30 o   59.330   2.2969   38.171   2.4421   28.596   4.2461   42.904   2.9853   53.250   3.9870   65.410   2.2820 -12.16013 4.593848 
1 1 1   10    9   31 o   58.882   2.5597   0.0000   0.0000  ?   ?    34.837   3.0144  ?   ?    58.882   2.5597      ?      ? 
1 1 1   10    9   32 o   78.798   1.8930   61.274   2.6917   65.308   5.1207   59.733   3.1640   80.452   3.1824   77.143   2.0508 3.309151 3.785972 
1 1 1   10    9   33 o   55.811   2.2998   32.068   2.4441   29.683   4.0564   33.428   3.0624   54.042   3.7531   57.581   2.6592 -3.539692 4.599670 
1 1 1   10    9   34 o   53.390   2.9268   29.052   3.0296   30.230   4.9701   28.356   3.8218   54.078   4.5953   52.701   3.6259 1.377686 5.853542 
1 1 1   10    9   35 o   62.291   2.5728   39.554   3.0210   40.569   5.2542   39.053   3.6923   62.626   4.1950   61.957   2.9797 0.6689873 5.145533 
1 1 1   10    9   36 o   37.754   4.1673   15.883   2.8376   14.806   4.9053   16.425   3.4787   35.901   7.0838   39.607   4.3915 -3.706001 8.334629 
1 1 1   10    9   37 o   32.229   6.3390   0.0000   0.0000  ?   ?    11.903   3.9404  ?   ?    32.229   6.3390      ?      ? 
1 1 1   10    9   38 o   23.103   6.8754   0.0000   0.0000  ?   ?    6.3775   3.4095  ?   ?    23.103   6.8754      ?      ? 
1 1 1   10    9   39 o   17.508   7.2842   0.0000   0.0000  ?   ?    2.4731   4.2158  ?   ?    17.508   7.2842      ?      ? 
1 1 1   10   10    0 f  254.468   3.9692  648.809   20.178  645.751   28.353  651.947   28.722  253.862   5.5903  255.075   5.6362 0.000000 0.000000 
1 1 1   10   10    1 o  448.564   5.2251  2016.11   46.396  2014.88   70.852  2017.03   61.388  448.383   7.9008  448.745   6.8400 -0.3625488 10.45028 
1 1 1   10   10    2 o  295.485   3.4973  868.852   20.295  899.729   32.133  848.362   26.176  299.806   5.3591  291.165   4.4951 8.640900 6.994655 
1 1 1   10   10    3 o  352.956   4.1436  1240.83   28.745  1281.11   45.365  1213.81   37.157  357.682   6.3415  348.230   5.3351 9.452301 8.287202 
1 1 1   10   10    4 o  354.371   3.8390  1253.23   27.145  1310.00   40.077  1205.11   36.898  361.756   5.5392  346.985   5.3170 14.77084 7.678081 
1 1 1   10   10    5 o  326.473   3.8226  1067.81   24.742  1059.55   37.471  1074.19   32.946  325.332   5.7590  327.614   5.0281 -2.281433 7.645105 
1 1 1   10   10    6 o  402.591   4.7091  1611.45   37.202  1682.62   59.151  1564.87   47.852  409.839   7.2163  395.342   6.0520 14.49765 9.418147 
1 1 1   10   10    7 o  235.386   2.6180  553.927   12.318  566.020   17.784  542.776   17.077  237.852   3.7386  232.919   3.6659 4.932632 5.236026 
1 1 1   10   10    8 o  210.729   3.7582  462.208   13.292  478.269   15.270  412.005   26.998  218.644   3.4920  202.813   6.6559 15.83151 7.516346 
1 1 1   10   10    9 o  208.001   2.5488  433.025   10.503  434.156   13.937  431.540   15.978  208.322   3.3451  207.680   3.8467 0.6420441 5.097674 
1 1 1   10   10   10 o  223.400   2.5114  499.228   11.220  504.218   16.020  494.424   15.718  224.495   3.5680  222.305   3.5352 2.189911 5.022804 
1 1 1   10   10   11 o  151.656   2.0932  230.795   6.2989  224.010   9.4466  236.226   8.4521  149.639   3.1565  153.673   2.7500 -4.033813 4.186410 
1 1 1   10   10   12 o  362.063   3.9479  1312.67   28.584  1302.01   40.077  1323.70   40.781  360.570   5.5575  363.556   5.6086 -2.985718 7.895721 
1 1 1   10   10   13 o  375.345   4.9760  1419.44   35.484  1434.74   43.932  1390.74   60.186  378.430   5.8045  372.260   8.0839 6.169342 9.951920 
1 1 1   10   10   14 o  192.813   2.4338  370.604   9.2357  364.160   11.986  380.022   14.490  190.770   3.1414  194.856   3.7182 -4.086029 4.867576 
1 1 1   10   10   15 o  218.011   2.6667  477.324   11.583  497.883   15.920  454.203   16.883  223.026   3.5691  212.995   3.9632 10.03139 5.333475 
1 1 1   10   10   16 o   69.125   1.9300   47.070   2.6442   53.471   4.0889   42.469   3.4666   73.101   2.7968   65.150   2.6605 7.950844 3.860057 
1 1 1   10   10   17 o  190.921   2.3771  365.849   9.0442  377.545   12.401  352.562   13.218  194.199   3.1930  187.642   3.5223 6.557526 4.754103 
1 1 1   10   10   18 o   95.095   1.5763   90.380   2.9961   93.404   4.3344   87.612   4.1460   96.616   2.2431   93.574   2.2154 3.042763 3.152691 
1 1 1   10   10   19 o  107.679   1.7814  115.099   3.7751  110.968   4.8804  121.254   5.9568  105.301   2.3174  110.058   2.7062 -4.756905 3.562822 
1 1 1   10   10   20 o  159.596   1.9292  254.763   6.1522  260.656   8.9288  249.437   8.4890  161.349   2.7669  157.843   2.6891 3.505280 3.858364 
1 1 1   10   10   21 o   51.828   1.9532   26.897   2.0182   26.923   2.9756   26.875   2.7466   51.848   2.8695   51.808   2.6508 0.4016495E-01 3.906473 
1 1 1   10   10   22 f   69.392   1.9090   47.868   2.5531   49.537   4.2521   46.927   3.1926   70.318   3.0234   68.466   2.3315 1.852562 3.818023 
1 1 1   10   10   23 o   76.422   1.6594   58.493   2.5284   58.257   3.7222   58.695   3.4452   76.275   2.4400   76.569   2.2497 -0.2942505 3.318838 
1 1 1   10   10   24 o  112.651   1.9673  126.174   4.1830  130.103   7.2837  124.240   5.1096  113.914   3.1970  111.388   2.2936 2.526146 3.934651 
1 1 1   10   10   25 o  158.430   2.5844  251.782   7.8645  252.526   13.101  251.363   9.8335  158.531   4.1319  158.330   3.1054 0.2009735 5.168743 
1 1 1   10   10   26 o  114.669   2.1648  128.414   4.0986  138.018   8.9315  125.852   4.6130  117.225   3.8096  112.112   2.0573 5.112862 4.329594 
1 1 1   10   10   27 o   76.348   2.4162   58.560   3.1787   58.478   6.3991   58.587   3.6626   76.232   4.1971   76.464   2.3950 -0.2316132 4.832344 
1 1 1   10   10   28 o   93.109   1.7952   85.585   3.0871   90.371   5.6326   83.530   3.6908   94.897   2.9677   91.320   2.0208 3.577255 3.590382 
1 1 1   10   10   29 o   64.550   2.3779   41.333   3.0237   44.983   4.7817   38.902   3.9031   66.871   3.5754   62.229   3.1361 4.641525 4.755847 
1 1 1   10   10   30 o   80.332   1.9333   61.375   2.8124   72.958   5.4451   57.161   3.2845   85.163   3.1969   75.501   2.1751 9.662155 3.866662 
1 1 1   10   10   31 o   58.147   3.8761   36.329   2.6064   32.350   8.2682   36.769   2.7465   55.770   7.4128   60.523   2.2689 -4.753319 7.752247 
1 1 1   10   10   32 o   64.192   2.0693   40.663   2.4223   43.733   4.5353   39.438   2.8652   65.745   3.4492   62.638   2.2871 3.107094 4.138585 
1 1 1   10   10   33 o   72.904   2.4218   54.935   3.3631   50.563   5.5662   57.449   4.2205   70.396   3.9535   75.412   2.7983 -5.016426 4.843630 
1 1 1   10   10   34 o   26.658   4.8191   7.3853   2.3267   9.1576   4.6368   6.7889   2.6898   28.339   7.8927   24.976   5.5316 3.363792 9.638123 
1 1 1   10   10   35 o   53.170   2.9013   28.144   2.8604   32.237   5.2577   26.424   3.4090   55.517   4.7352   50.823   3.3538 4.694782 5.802641 
1 1 1   10   10   36 o   43.312   4.8154   21.483   3.1050   20.412   7.0277   21.742   3.4611   40.808   8.8591   45.816   3.7772 -5.008053 9.630753 
1 1 1   10   10   37 o   19.971   7.2712   0.0000   0.0000  ?   ?    4.3335   3.7692  ?   ?    19.971   7.2712      ?      ? 
1 1 1   10   10   38 o   37.529   4.6440   0.0000   0.0000  ?   ?    15.222   3.4857  ?   ?    37.529   4.6440      ?      ? 
1 1 1   10   10   39 o   32.186   7.1646   0.0000   0.0000  ?   ?    13.144   4.4917  ?   ?    32.186   7.1646      ?      ? 
1 1 1   10   11    0 o   63.512   2.2959   40.253   2.8379   38.782   3.6261   42.579   4.5591   62.064   2.9353   64.960   3.5311 0.000000 0.000000 
1 1 1   10   11    1 o  344.618   4.5853  1186.25   29.686  1197.96   51.914  1180.56   36.185  345.798   7.5065  343.437   5.2681 2.360626 9.170613 
1 1 1   10   11    2 o  381.722   4.4650  1458.58   33.703  1461.87   51.716  1456.15   44.435  382.059   6.7681  381.384   5.8255 0.6749573 8.929947 
1 1 1   10   11    3 o  190.492   2.1797  362.947   8.3036  359.872   11.662  366.109   11.826  189.674   3.0742  191.310   3.0908 -1.636002 4.359309 
1 1 1   10   11    4 o  382.806   5.0045  1488.63   37.104  1379.79   59.297  1558.66   47.566  371.055   7.9903  394.557   6.0278 -23.50162 10.00899 
1 1 1   10   11    5 o  187.597   2.5579  356.433   9.3318  332.396   14.785  372.351   12.031  182.264   4.0559  192.931   3.1180 -10.66666 5.115837 
1 1 1   10   11    6 o  178.036   2.0729  316.777   7.3762  309.450   10.210  324.777   10.668  175.885   2.9024  180.187   2.9604 -4.301956 4.145836 
1 1 1   10   11    7 o  328.357   3.5667  1079.19   23.423  1077.62   33.077  1080.76   33.173  328.118   5.0404  328.595   5.0477 -0.4777222 7.133322 
1 1 1   10   11    8 o  288.258   3.8893  823.344   20.838  809.253   25.082  854.738   37.439  284.374   4.4100  292.143   6.4076 -7.768646 7.778551 
1 1 1   10   11    9 f  125.389   2.1467  161.562   5.2129  179.352   6.8248  136.650   8.0765  133.906   2.5484  116.871   3.4553 17.03497 4.293400 
1 1 1   10   11   10 f  333.510   3.6359  1113.50   24.252  1116.30   34.317  1110.71   34.279  333.928   5.1384  333.092   5.1456 0.8365173 7.271829 
1 1 1   10   11   11 o  189.858   2.5704  359.469   9.7357  377.199   14.400  344.539   13.213  194.154   3.7083  185.562   3.5604 8.591141 5.140796 
1 1 1   10   11   12 o  351.300   4.1164  1239.19   28.737  1263.04   38.729  1209.97   42.866  355.109   5.4531  347.492   6.1680 7.617584 8.232870 
1 1 1   10   11   13 o  206.243   2.5639  427.138   10.518  441.395   14.293  410.302   15.533  210.019   3.4029  202.467   3.8360 7.551682 5.127805 
1 1 1   10   11   14 o  262.450   2.9080  689.358   15.259  700.249   21.919  679.117   21.255  264.458   4.1441  260.442   4.0806 4.016083 5.815949 
1 1 1   10   11   15 o  216.580   2.8619  469.232   12.387  480.264   17.953  459.208   17.112  219.004   4.0987  214.156   3.9952 4.847504 5.723715 
1 1 1   10   11   16 o  145.950   2.1755  213.454   6.0873  212.349   10.165  214.072   7.6009  145.636   3.4899  146.264   2.5984 -0.6277924 4.350927 
1 1 1   10   11   17 o  213.533   2.4217  456.583   10.342  456.413   14.656  456.752   14.596  213.493   3.4325  213.574   3.4171 -0.8056641E-01 4.843408 
1 1 1   10   11   18 o  166.715   2.5865  277.166   8.4465  272.260   10.851  284.709   13.455  164.880   3.2906  168.549   3.9914 -3.668671 5.172911 
1 1 1   10   11   19 f   72.407   2.2797   54.641   2.9937   57.989   3.6125   47.299   5.3491   76.118   2.3729   68.696   3.8933 7.422615 4.559474 
1 1 1   10   11   20 o  108.058   1.6018  116.724   3.4567  119.417   5.0508  114.352   4.7409  109.227   2.3121  106.890   2.2176 2.337715 3.203692 
1 1 1   10   11   21 o  129.600   1.8262  168.173   4.7091  168.195   6.3459  168.145   7.0251  129.618   2.4479  129.582   2.7107 0.3581238E-01 3.652412 
1 1 1   10   11   22 o  194.785   2.4276  381.266   9.4088  390.237   12.766  370.599   13.921  197.327   3.2347  192.244   3.6207 5.082550 4.855181 
1 1 1   10   11   23 o   82.482   1.6320   67.965   2.6714   69.354   4.0561   66.901   3.5501   83.218   2.4370   81.745   2.1714 1.472290 3.264069 
1 1 1   10   11   24 o  110.993   1.9805  128.200   3.9692  112.133   7.1664  135.310   4.7672  105.728   3.3890  116.257   2.0503 -10.52829 3.960988 
1 1 1   10   11   25 f   30.010   4.8061   9.3706   2.2988   8.9130   5.4432   9.4699   2.5361   29.320   8.6794   30.700   4.1305 -1.379642 9.612190 
1 1 1   10   11   26 f  115.618   1.8267  134.204   3.9601  133.284   6.9213  134.651   4.8285  115.278   3.0020  115.957   2.0820 -0.6783981 3.653342 
1 1 1   10   11   27 o   66.831   2.2024   46.033   2.7691   41.057   4.6658   48.738   3.4405   63.925   3.6494   69.738   2.4668 -5.812370 4.404892 
1 1 1   10   11   28 o   69.425   2.1363   48.397   2.8269   48.370   4.7857   48.412   3.5034   69.368   3.4495   69.482   2.5211 -0.1140366 4.272583 
1 1 1   10   11   29 o   95.283   1.9403   91.529   3.5765   89.540   5.8200   92.736   4.5334   94.401   3.0826   96.166   2.3571 -1.764977 3.880502 
1 1 1   10   11   30 f  113.153   1.9095  130.114   4.1958  122.350   6.6870  135.155   5.3885  110.265   3.0323  116.042   2.3218 -5.777100 3.819067 
1 1 1   10   11   31 o   82.953   3.3270   66.813   3.5909   74.305   10.570   65.835   3.8179   84.941   6.2222   80.965   2.3578 3.975204 6.653910 
1 1 1   10   11   32 o  103.180   2.1085  105.167   3.6672  111.771   7.7320  103.250   4.1656  104.973   3.6828  101.387   2.0543 3.586388 4.217047 
1 1 1   10   11   33 f   31.953   4.2463   13.122   1.9186   7.7547   4.5994   14.252   2.1110   26.371   8.0136   37.535   2.8121 -11.16364 8.492661 
1 1 1   10   11   34 o   67.969   2.4446   46.689   2.8996   48.285   5.7599   46.147   3.3558   68.387   4.2112   67.552   2.4839 0.8354340 4.889169 
1 1 1   10   11   35 o   38.347   3.9559   14.352   2.8130   19.755   5.3184   12.253   3.3146   42.595   6.2429   34.098   4.8603 8.497051 7.911817 
1 1 1   10   11   36 o   38.625   5.1422   15.771   3.0542   19.791   7.2131   14.892   3.3713   39.646   9.2561   37.605   4.4825 2.040749 10.28440 
1 1 1   10   11   37 o   30.877   5.6532   0.0000   0.0000  ?   ?    10.753   3.3610  ?   ?    30.877   5.6532      ?      ? 
1 1 1   10   11   38 o   28.564   6.3642   0.0000   0.0000  ?   ?    9.6963   3.5415  ?   ?    28.564   6.3642      ?      ? 
1 1 1   10   12    0 o  196.596   3.1866  387.181   12.511  384.750   17.451  389.752   17.946  195.964   4.4577  197.228   4.5550 0.000000 0.000000 
1 1 1   10   12    1 o  279.342   3.0596  780.428   17.087  767.452   23.757  794.333   24.593  276.939   4.2892  281.744   4.3644 -4.805054 6.119266 
1 1 1   10   12    2 o  407.508   5.0810  1661.99   41.375  1703.04   60.023  1624.83   57.112  412.288   7.2792  402.728   7.0907 9.559631 10.16194 
1 1 1   10   12    3 o  366.276   4.5844  1343.18   33.575  1323.11   46.869  1364.34   48.121  363.469   6.4474  369.082   6.5191 -5.613068 9.168803 
1 1 1   10   12    4 o  311.329   3.6522  972.366   22.599  949.883   33.688  990.762   30.473  308.031   5.4683  314.627   4.8427 -6.595856 7.304352 
1 1 1   10   12    5 o  212.580   2.4032  451.998   10.216  446.582   14.303  457.639   14.597  211.281   3.3848  213.879   3.4125 -2.598694 4.806422 
1 1 1   10   12    6 o  364.254   3.9505  1328.16   28.777  1338.78   41.030  1317.87   40.372  365.685   5.6100  362.822   5.5636 2.862915 7.901004 
1 1 1   10   12    7 o  286.651   3.4004  823.003   19.321  827.119   25.700  817.654   29.300  287.492   4.4696  285.809   5.1258 1.682495 6.800867 
1 1 1   10   12    8 o  679.148   8.9904  4616.08  114.214  4570.73  138.530  4712.35  201.826  674.700   10.266  683.596   14.762 -8.895447 17.98083 
1 1 1   10   12    9 o  242.002   2.7120  585.906   13.125  592.826   18.739  579.243   18.388  243.404   3.8494  240.600   3.8212 2.803619 5.424002 
1 1 1   10   12   10 o  190.575   2.7391  354.174   9.5820  340.934   11.367  386.684   17.812  184.602   3.0788  196.547   4.5312 -11.94469 5.478198 
1 1 1   10   12   11 o  357.265   4.1941  1281.84   29.781  1249.88   44.371  1308.04   40.174  353.162   6.2820  361.368   5.5586 -8.206696 8.388217 
1 1 1   10   12   12 o  210.298   2.5806  442.485   10.758  441.654   14.291  443.572   16.344  210.081   3.4013  210.515   3.8819 -0.4333649 5.161217 
1 1 1   10   12   13 o  140.507   1.8322  197.468   5.1477  195.110   7.1984  199.936   7.3644  139.649   2.5773  141.365   2.6047 -1.716110 3.664309 
1 1 1   10   12   14 o  299.367   3.2890  897.612   19.690  890.204   27.614  905.274   28.084  298.113   4.6315  300.621   4.6711 -2.508423 6.577999 
1 1 1   10   12   15 o  195.747   2.9346  384.216   11.268  381.404   17.727  386.123   14.596  195.115   4.5427  196.379   3.7163 -1.263443 5.869159 
1 1 1   10   12   16 o  286.407   3.4021  821.450   19.253  828.695   29.676  816.184   25.300  287.440   5.1622  285.374   4.4327 2.065918 6.804170 
1 1 1   10   12   17 o  191.474   2.3993  368.129   9.1349  376.957   12.360  357.501   13.561  194.027   3.1850  188.920   3.5891 5.106796 4.798567 
1 1 1   10   12   18 o  116.755   2.1560  135.822   4.9576  132.744   6.4369  140.311   7.7727  115.149   2.7950  118.360   3.2835 -3.210640 4.312026 
1 1 1   10   12   19 o  167.336   2.1729  280.365   7.1980  279.855   9.5201  281.047   10.998  167.176   2.8473  167.495   3.2831 -0.3186340 4.345811 
1 1 1   10   12   20 o  109.713   1.7696  121.066   3.8633  128.127   5.3089  113.118   5.6327  113.137   2.3462  106.289   2.6497 6.847763 3.539165 
1 1 1   10   12   21 o  244.935   2.7351  601.249   13.389  614.569   19.371  589.063   18.528  247.522   3.9130  242.348   3.8225 5.173706 5.470201 
1 1 1   10   12   22 o  160.462   2.2750  257.379   7.2789  266.685   10.794  249.618   9.8577  163.104   3.3089  157.820   3.1231 5.284271 4.549965 
1 1 1   10   12   23 o  119.193   2.1877  142.133   5.0199  143.461   8.3325  141.377   6.2894  119.591   3.4837  118.796   2.6471 0.7947693 4.375368 
1 1 1   10   12   24 o   88.624   2.1379   77.069   3.0712   81.628   6.8402   75.918   3.4371   90.166   3.7931   87.083   1.9735 3.083000 4.275786 
1 1 1   10   12   25 o  135.934   2.2798  180.273   5.1612  194.586   11.123  176.346   5.8264  139.167   3.9964  132.701   2.1953 6.465546 4.559632 
1 1 1   10   12   26 o   64.207   2.1095   39.879   2.4968   45.149   4.6404   37.732   2.9622   67.051   3.4604   61.363   2.4137 5.687939 4.218979 
1 1 1   10   12   27 o   85.242   1.9714   71.004   3.2027   78.960   5.5537   67.039   3.9203   88.695   3.1308   81.789   2.3966 6.906525 3.942766 
1 1 1   10   12   28 o   60.163   2.4464   36.663   2.8711   35.123   4.5449   37.685   3.7036   59.065   3.8474   61.260   3.0229 -2.194702 4.892846 
1 1 1   10   12   29 o   79.279   1.9779   62.848   2.8651   63.784   5.2765   62.456   3.4119   79.629   3.3132   78.930   2.1614 0.6992874 3.955840 
1 1 1   10   12   30 o   95.620   2.0367   89.433   3.3361   96.983   6.9091   87.138   3.8096   98.036   3.5237   93.205   2.0437 4.830391 4.073489 
1 1 1   10   12   31 o   32.969   5.9485   7.6872   2.1304   17.879   9.1955   7.1090   2.1900   39.478   11.154   26.461   4.1382 13.01645 11.89702 
1 1 1   10   12   32 o   62.794   2.6475   40.345   2.4792   39.638   6.0158   40.490   2.7210   62.124   4.8417   63.463   2.1437 -1.338890 5.295091 
1 1 1   10   12   33 o   67.998   2.3597   45.703   2.5787   49.371   5.8184   44.807   2.8766   69.304   4.1977   66.692   2.1566 2.611549 4.719329 
1 1 1   10   12   34 o   71.685   2.4392   53.243   3.0241   51.203   5.9738   53.946   3.5066   70.332   4.2469   73.039   2.4005 -2.707649 4.878399 
1 1 1   10   12   35 o   34.333   5.2406   15.444   2.6419   10.442   6.8167   16.329   2.8659   28.876   9.8430   39.790   3.6013 -10.91346 10.48114 
1 1 1   10   12   36 o   52.486   3.9239   28.739   3.2302   32.050   7.4689   27.977   3.5826   52.958   7.0518   52.015   3.4438 0.9428673 7.847761 
1 1 1   10   12   37 o   28.011   6.1353   0.0000   0.0000  ?   ?    9.0718   3.3430  ?   ?    28.011   6.1353      ?      ? 
1 1 1   10   12   38 o   27.952   6.3893   0.0000   0.0000  ?   ?    9.3328   3.4955  ?   ?    27.952   6.3893      ?      ? 
1 1 1   10   13    0 o  134.471   2.5439  180.892   6.8084  176.999   9.2198  185.561   10.097  132.890   3.4742  136.051   3.7168 0.000000 0.000000 
1 1 1   10   13    1 f  316.392   3.4441  1001.40   21.785  984.588   30.300  1019.39   31.344  313.647   4.8303  319.138   4.9107 -5.490540 6.888110 
1 1 1   10   13    2 f  463.010   6.1085  2154.45   53.491  2134.69   91.850  2164.59   65.800  461.193   9.9579  464.826   7.0779 -3.633209 12.21704 
1 1 1   10   13    3 o  269.314   4.1967   0.0000   0.0000  ?   ?   725.760   22.605  ?   ?   269.314   4.1967      ?      ? 
1 1 1   10   13    4 o  145.848   2.6828  203.801   7.4165  240.835   13.157  186.552   8.9790  155.138   4.2403  136.557   3.2876 18.58081 5.365544 
1 1 1   10   13    5 f  353.035   4.4270  1248.10   31.257  1251.06   44.415  1245.19   43.995  353.448   6.2831  352.622   6.2383 0.8262939 8.854058 
1 1 1   10   13    6 o  471.929   6.2404  2222.27   55.183  2201.14   67.030  2266.71   97.210  468.706   7.1505  475.153   10.229 -6.446625 12.48076 
1 1 1   10   13    7 o  290.011   3.8833  840.810   21.271  838.198   26.076  846.005   36.772  289.397   4.5052  290.625   6.3265 -1.228088 7.766664 
1 1 1   10   13    8 o  226.100   3.1339  510.479   13.300  508.258   16.200  515.070   23.295  225.381   3.5939  226.818   5.1351 -1.437393 6.267818 
1 1 1   10   13    9 o  310.732   3.4037  966.300   21.147  953.236   29.478  980.151   30.353  308.572   4.7765  312.892   4.8505 -4.320496 6.807472 
1 1 1   10   13   10 o  286.577   3.4156  821.291   19.329  815.914   25.354  828.751   29.866  285.487   4.4405  287.667   5.1911 -2.179657 6.831280 
1 1 1   10   13   11 o  363.935   4.2611  1330.90   30.860  1365.69   41.927  1289.77   45.587  369.184   5.6784  358.686   6.3547 10.49820 8.522119 
1 1 1   10   13   12 o  364.252   3.9609  1328.85   28.839  1304.40   39.996  1355.33   41.622  360.773   5.5432  367.732   5.6593 -6.958984 7.921738 
1 1 1   10   13   13 o  112.464   1.6847  126.508   3.7874  125.687   5.2642  127.390   5.4533  112.086   2.3483  112.842   2.4163 -0.7557297 3.369442 
1 1 1   10   13   14 o  114.535   1.6829  131.098   3.8528  135.968   5.5638  126.610   5.3405  116.577   2.3863  112.494   2.3737 4.082748 3.365828 
1 1 1   10   13   15 f  254.571   3.2570  649.566   16.582  648.205   23.325  650.957   23.577  254.304   4.5861  254.838   4.6260 -0.5342102 6.514011 
1 1 1   10   13   16 o  234.142   3.4378  532.309   15.190  602.120   26.985  499.930   18.378  244.925   5.5089  223.359   4.1140 21.56589 6.875535 
1 1 1   10   13   17 o  223.032   2.7187  499.551   12.052  508.649   16.248  488.424   17.969  225.323   3.6055  220.742   4.0701 4.581238 5.437368 
1 1 1   10   13   18 o  135.467   2.0422  181.695   5.4891  199.779   8.4326  168.399   7.2307  141.244   2.9851  129.689   2.7877 11.55498 4.084379 
1 1 1   10   13   19 f  131.427   2.1114  174.724   5.3058  179.094   6.6425  167.022   8.8190  133.752   2.4831  129.102   3.4155 4.649872 4.222757 
1 1 1   10   13   20 o  265.761   3.1787  708.817   16.732  707.569   22.164  710.469   25.512  265.560   4.1730  265.962   4.7961 -0.4020691 6.357428 
1 1 1   10   13   21 o   48.038   2.3960   22.425   2.0316   24.642   4.0352   21.672   2.3514   49.554   4.0716   46.522   2.5272 3.031700 4.792096 
1 1 1   10   13   22 o   78.905   1.8702   60.831   2.7892   67.014   4.9137   57.892   3.3879   81.770   3.0046   76.040   2.2277 5.730339 3.740371 
1 1 1   10   13   23 o   98.438   2.0117   96.043   3.6111   99.722   6.7117   94.544   4.2841   99.707   3.3657   97.169   2.2044 2.537430 4.023362 
1 1 1   10   13   24 o   84.497   2.1570   70.696   2.9848   73.139   6.5186   70.048   3.3574   85.346   3.8189   83.647   2.0069 1.698929 4.314092 
1 1 1   10   13   25 o   97.256   1.9163   96.351   3.5808   88.990   5.8281  100.814   4.5384   94.188   3.0939  100.323   2.2619 -6.134407 3.832508 
1 1 1   10   13   26 o   74.397   2.0532   54.620   2.8646   58.068   5.0870   53.019   3.4665   76.052   3.3444   72.741   2.3827 3.311241 4.106407 
1 1 1   10   13   27 o   77.515   2.3996   60.576   3.7079   64.207   5.1517   56.673   5.3410   79.952   3.2218   75.079   3.5569 4.872978 4.799129 
1 1 1   10   13   28 o   47.339   2.7751   21.231   2.4699   26.557   4.4950   18.927   2.9561   51.295   4.3815   43.383   3.4069 7.911797 5.550238 
1 1 1   10   13   29 f   92.544   1.8622   84.273   3.1619   90.400   5.8575   81.753   3.7561   94.794   3.0896   90.294   2.0799 4.499397 3.724470 
1 1 1   10   13   30 o   61.451   2.7254   35.419   2.2752   42.089   6.4809   34.482   2.4299   64.275   5.0416   58.628   2.0723 5.646683 5.450838 
1 1 1   10   13   31 o   71.801   3.4466   53.192   2.7588   52.270   9.3425   53.280   2.8876   70.754   6.6022   72.849   1.9819 -2.095161 6.893215 
1 1 1   10   13   32 o   79.254   2.2771   63.210   2.8367   64.458   6.5030   62.917   3.1525   79.397   4.0952   79.110   1.9925 0.2876892 4.554209 
1 1 1   10   13   33 o   39.421   4.1754   18.808   2.3268   13.389   5.2510   20.132   2.5956   34.290   7.8263   44.552   2.9129 -10.26266 8.350777 
1 1 1   10   13   34 o   59.848   2.8283   39.047   2.7827   33.221   5.6949   40.874   3.1894   56.173   5.0691   63.523   2.5104 -7.349476 5.656667 
1 1 1   10   13   35 o   28.959   5.5784   8.3015   2.5450   13.032   6.7783   7.5252   2.7458   31.853   9.7380   26.065   5.4445 5.787640 11.15671 
1 1 1   10   13   36 o   27.667   5.9477   8.5051   2.9929   12.003   7.0405   7.7337   3.3065   29.614   10.003   25.720   6.4371 3.894716 11.89544 
1 1 1   10   13   37 o   20.032   6.9280   0.0000   0.0000  ?   ?    4.6415   3.3835  ?   ?    20.032   6.9280      ?      ? 
1 1 1   10   13   38 o   27.254   7.5667   0.0000   0.0000  ?   ?    9.7004   4.2682  ?   ?    27.254   7.5667      ?      ? 
1 1 1   10   14    0 o   70.609   2.7137   51.061   3.7391   55.499   4.9916   45.387   5.6440   74.260   3.3759   66.957   4.2498 0.000000 0.000000 
1 1 1   10   14    1 o  108.992   1.8048  118.596   3.9298  114.114   5.4043  123.625   5.7246  106.812   2.5298  111.173   2.5746 -4.361847 3.609531 
1 1 1   10   14    2 o  287.457   5.1168  809.935   22.574  856.239   54.003  800.130   24.850  292.149   9.2423  282.764   4.3941 9.385773 10.23365 
1 1 1   10   14    3 o  348.343   4.6058  1227.15   30.741  1173.45   50.863  1258.05   38.585  342.196   7.4319  354.490   5.4424 -12.29370 9.211520 
1 1 1   10   14    4 o  275.853   3.9894  745.059   20.873  814.297   36.449  711.270   25.462  285.129   6.3916  266.576   4.7758 18.55243 7.978765 
1 1 1   10   14    5 o  322.701   4.5839  1036.78   28.671  1068.85   47.050  1017.83   36.161  326.581   7.2034  318.822   5.6711 7.758850 9.167867 
1 1 1   10   14    6 o  345.864   4.3428  1198.15   30.038  1203.72   42.788  1192.74   42.178  346.654   6.1716  345.075   6.1115 1.579315 8.685571 
1 1 1   10   14    7 o  246.208   3.1761  606.145   15.626  620.933   22.675  592.769   21.564  249.062   4.5520  243.354   4.4306 5.707718 6.352257 
1 1 1   10   14    8 o  401.788   4.3485  1616.25   34.923  1653.06   50.457  1582.40   48.385  406.168   6.2113  397.408   6.0875 8.760468 8.697050 
1 1 1   10   14    9 o  224.973   2.5439  506.173   11.440  496.890   15.872  516.211   16.505  222.829   3.5614  227.116   3.6336 -4.287506 5.087886 
1 1 1   10   14   10 o  437.952   5.1126  1923.81   44.304  1920.01   58.517  1928.91   67.820  437.552   6.6868  438.353   7.7357 -0.8008728 10.22522 
1 1 1   10   14   11 f  182.975   2.6171  333.611   9.0180  330.659   11.008  339.636   15.726  181.780   3.0277  184.170   4.2695 -2.390625 5.234107 
1 1 1   10   14   12 o  349.201   3.8049  1221.27   26.558  1197.02   36.812  1247.60   38.354  345.596   5.3258  352.806   5.4356 -7.209351 7.609840 
1 1 1   10   14   13 o  260.134   2.8836  677.611   15.001  682.419   21.384  672.952   21.050  261.041   4.0959  259.227   4.0601 1.813843 5.767224 
1 1 1   10   14   14 o  129.994   1.8433  169.450   4.7825  161.537   6.8784  176.855   6.6542  127.046   2.7070  132.941   2.5027 -5.894936 3.686652 
1 1 1   10   14   15 o   98.924   1.8860   97.743   3.7222   95.278   5.0624  100.644   5.4917   97.571   2.5942  100.276   2.7383 -2.705544 3.772003 
1 1 1   10   14   16 o   91.492   1.8151   83.025   3.2166   86.791   5.3041   80.834   4.0455   93.108   2.8483   89.876   2.2506 3.232498 3.630169 
1 1 1   10   14   17 o  121.768   1.6730  148.078   4.0667  153.425   5.9751  143.464   5.5507  123.810   2.4130  119.727   2.3181 4.082512 3.346066 
1 1 1   10   14   18 o  104.544   1.7753  109.213   3.6370  110.421   5.7657  108.414   4.6872  105.012   2.7453  104.076   2.2518 0.9362259 3.550655 
1 1 1   10   14   19 o  179.921   2.5755  328.671   8.9269  341.043   11.325  308.374   14.506  184.513   3.0690  175.329   4.1368 9.184357 5.150942 
1 1 1   10   14   20 o  107.473   1.7921  114.745   3.7135  119.060   6.1829  112.309   4.6445  109.023   2.8356  105.923   2.1924 3.100349 3.584277 
1 1 1   10   14   21 o   66.743   1.9533   43.686   2.3249   46.706   4.5151   42.597   2.7122   68.254   3.3076   65.233   2.0788 3.020714 3.906621 
1 1 1   10   14   22 o  105.895   1.8924  112.847   3.9836  106.971   5.8752  117.846   5.4196  103.319   2.8432  108.470   2.4982 -5.150566 3.784809 
1 1 1   10   14   23 o  105.125   1.8631  108.399   3.7218  118.098   6.4688  103.600   4.5504  108.538   2.9800  101.713   2.2369 6.825211 3.726111 
1 1 1   10   14   24 o   73.570   2.2528   54.412   2.9745   54.013   5.6149   54.567   3.5070   73.333   3.8284   73.808   2.3758 -0.4742203 4.505605 
1 1 1   10   14   25 o   87.119   1.8865   75.016   2.9710   78.596   5.6159   73.624   3.5010   88.496   3.1730   85.741   2.0416 2.755196 3.773065 
1 1 1   10   14   26 o   61.158   2.3577   38.934   2.6471   33.960   4.6385   41.336   3.2235   58.100   3.9918   64.216   2.5099 -6.116112 4.715337 
1 1 1   10   14   27 o   80.466   2.1305   65.639   3.3945   58.812   4.9889   71.525   4.6319   76.504   3.2605   84.428   2.7431 -7.923973 4.260975 
1 1 1   10   14   28 o   39.085   4.5409   17.079   2.6406   14.007   5.9351   17.837   2.9484   36.073   8.3794   42.097   3.5020 -6.023777 9.081720 
1 1 1   10   14   29 o   58.706   3.5777   30.996   2.3712   40.459   8.4984   30.197   2.4693   62.561   6.7921   54.851   2.2509 7.710335 7.155377 
1 1 1   10   14   30 o  103.974   2.2705  106.967   4.0878  113.236   8.2805  104.947   4.7004  105.731   3.9159  102.216   2.2993 3.515167 4.540985 
1 1 1   10   14   31 o   59.636   4.0232   36.068   2.5065   37.722   9.2146   35.936   2.6047   59.481   7.7459   59.790   2.1782 -0.3095055 8.046302 
1 1 1   10   14   32 o   57.372   2.7535   33.850   2.5391   33.374   5.5918   33.974   2.8498   56.724   4.9290   58.020   2.4559 -1.296272 5.506907 
1 1 1   10   14   33 o   52.985   2.9028   26.339   2.6113   34.214   5.6739   24.223   2.9413   57.171   4.9622   48.798   3.0137 8.372971 5.805655 
1 1 1   10   14   34 o   23.749   5.2432   6.0388   2.4167   7.0973   5.2824   5.7586   2.7178   24.833   8.6498   22.665   5.9284 2.167963 10.48641 
1 1 1   10   14   35 o   25.094   5.1595   8.4426   2.8556   1.5219   6.6184   10.026   3.1654   20.077   8.7579   30.111   5.4570 -10.03376 10.31890 
1 1 1   10   14   36 o   26.668   6.2969   7.9808   3.5841   12.917   6.9829   6.2151   4.1762   30.551   9.9623   22.786   7.7043 7.764954 12.59381 
1 1 1   10   14   37 o   46.052   4.0294   0.0000   0.0000  ?   ?    22.535   3.7113  ?   ?    46.052   4.0294      ?      ? 
1 1 1   10   15    0 o  118.979   2.7483  139.912   6.4365  154.750   10.142  129.906   8.3287  124.174   4.0935  113.783   3.6683 0.000000 0.000000 
1 1 1   10   15    1 o  270.131   3.4389  730.452   18.579  726.550   26.280  734.352   26.270  269.409   4.8773  270.853   4.8495 -1.444183 6.877897 
1 1 1   10   15    2 o  279.353   4.0180  777.916   21.738  795.620   35.680  767.466   27.413  281.821   6.3303  276.884   4.9502 4.937500 8.036036 
1 1 1   10   15    3 o  174.841   2.3969  305.547   8.3731  312.316   12.165  299.452   11.542  176.678   3.4427  173.004   3.3359 3.674011 4.793761 
1 1 1   10   15    4 o  341.393   4.7463  1174.26   32.134  1112.98   47.944  1224.23   43.298  333.210   7.1943  349.576   6.1929 -16.36572 9.492594 
1 1 1   10   15    5 o  636.241   7.4134  4066.98   93.290  4049.36  123.003  4090.85  143.138  634.872   9.6873  637.610   11.225 -2.738647 14.82679 
1 1 1   10   15    6 o  280.332   3.3269  787.678   18.503  794.031   24.707  779.565   27.921  281.642   4.3862  279.022   5.0034 2.620148 6.653743 
1 1 1   10   15    7 o  266.552   3.4238  710.722   18.239  693.466   25.216  729.657   26.413  263.166   4.7909  269.938   4.8925 -6.772217 6.847553 
1 1 1   10   15    8 o  171.165   2.2578  291.427   7.5801  301.845   12.048  284.601   9.7521  173.672   3.4686  168.658   2.8911 5.014572 4.515501 
1 1 1   10   15    9 o  257.572   2.8639  664.037   14.751  656.848   20.640  671.541   21.088  256.149   4.0290  258.995   4.0711 -2.846039 5.727706 
1 1 1   10   15   10 o  305.132   3.6102  929.319   21.710  912.557   28.261  953.450   33.909  301.836   4.6815  308.428   5.4971 -6.592133 7.220440 
1 1 1   10   15   11 o  162.449   1.9874  263.965   6.4557  268.474   9.2532  259.689   9.0110  163.800   2.8245  161.099   2.7967 2.701279 3.974887 
1 1 1   10   15   12 o  225.816   2.7672  506.891   12.252  492.433   15.732  529.170   19.530  221.782   3.5468  229.849   4.2484 -8.067200 5.534349 
1 1 1   10   15   13 o  138.395   1.7887  191.631   4.9504  193.899   7.0702  189.450   6.9338  139.198   2.5396  137.592   2.5197 1.605728 3.577487 
1 1 1   10   15   14 o  216.643   2.8060  468.727   12.129  491.422   17.915  449.521   16.481  221.462   4.0448  211.825   3.8903 9.636017 5.612019 
1 1 1   10   15   15 o  107.627   2.3532  115.361   5.0459  123.291   7.5512  108.963   6.7824  110.946   3.4031  104.308   3.2512 6.638565 4.706476 
1 1 1   10   15   16 o  117.454   1.6512  136.817   3.8555  149.344   5.8563  127.234   5.1222  122.153   2.3971  112.754   2.2714 9.399117 3.302331 
1 1 1   10   15   17 o  137.495   2.1077  189.340   5.7934  181.882   8.1547  196.941   8.2320  134.758   3.0257  140.232   2.9351 -5.474411 4.215424 
1 1 1   10   15   18 o  161.719   2.0555  259.341   6.2794  269.775   10.938  254.212   7.6692  164.081   3.3331  159.356   2.4063 4.725708 4.110940 
1 1 1   10   15   19 o  194.093   2.6065  375.065   10.049  400.037   15.303  356.132   13.325  199.711   3.8314  188.475   3.5350 11.23587 5.213005 
1 1 1   10   15   20 o   44.355   2.8170   19.702   2.4274   19.914   3.9409   19.573   3.0812   44.528   4.4252   44.181   3.4870 0.3467979 5.633956 
1 1 1   10   15   21 o  120.117   1.8846  142.266   4.3547  152.701   7.3427  136.604   5.4085  123.434   2.9743  116.799   2.3153 6.635597 3.769254 
1 1 1   10   15   22 o   93.024   1.9911   88.506   3.1881   83.220   6.3317   90.302   3.6901   91.071   3.4763   94.977   1.9426 -3.906242 3.982218 
1 1 1   10   15   23 o   79.370   1.8883   61.079   2.6616   67.579   5.2441   58.824   3.0890   82.087   3.1942   76.652   2.0149 5.434509 3.776648 
1 1 1   10   15   24 o   95.746   3.2095   90.287   4.0369   95.024   11.632   89.638   4.3044   96.897   6.0022   94.595   2.2752 2.301170 6.418920 
1 1 1   10   15   25 o   71.811   2.0952   53.395   2.6634   48.100   5.0079   55.484   3.1451   69.194   3.6187   74.429   2.1128 -5.235031 4.190382 
1 1 1   10   15   26 o   96.684   1.9462   94.106   3.6176   92.610   5.9845   94.968   4.5412   96.032   3.1159   97.336   2.3327 -1.304680 3.892358 
1 1 1   10   15   27 o   56.328   3.0781   34.031   2.6112   28.979   6.0362   35.194   2.8962   53.417   5.6500   59.238   2.4445 -5.820808 6.156180 
1 1 1   10   15   28 o   68.103   2.5921   44.770   2.7105   49.964   6.5545   43.699   2.9769   70.206   4.6680   66.000   2.2553 4.206238 5.184286 
1 1 1   10   15   29 o   45.753   3.7189   22.770   2.2129   19.497   6.0869   23.268   2.3754   43.376   7.0165   48.129   2.4678 -4.753487 7.437773 
1 1 1   10   15   30 f   78.705   2.3748   61.496   2.8774   64.463   6.8265   60.855   3.1730   79.562   4.2901   77.848   2.0379 1.713303 4.749521 
1 1 1   10   15   31 o   43.242   5.0931   20.118   2.2106   20.341   8.1212   20.101   2.2974   41.841   9.8558   44.644   2.5730 -2.802689 10.18610 
1 1 1   10   15   32 o   83.745   2.3043   73.307   3.1281   67.947   6.7107   74.795   3.5357   81.303   4.1270   86.188   2.0512 -4.884895 4.608625 
1 1 1   10   15   33 o   18.783   5.1743   1.9845   2.1412   5.6736   5.4502   1.3112   2.3284   23.490   8.7177   14.076   5.5763 9.413498 10.34860 
1 1 1   10   15   34 o   33.584   5.1198   16.746   2.6573   6.5545   6.9126   18.514   2.8785   24.737   9.6614   42.432   3.3919 -17.69480 10.23952 
1 1 1   10   15   35 o   42.339   4.7316   18.773   3.0571   23.526   7.1684   17.716   3.3799   43.616   8.5215   41.062   4.1155 2.554111 9.463232 
1 1 1   10   15   36 f   23.975   6.1962   7.0361   3.6903   6.3729   7.1300   7.2788   4.3130   23.668   9.6104   24.283   7.8239 -0.6154289 12.39248 
1 1 1   10   15   37 o   38.575   4.6297   0.0000   0.0000  ?   ?    16.177   3.5719  ?   ?    38.575   4.6297      ?      ? 
1 1 1   10   16    0 f  164.870   2.8535  271.751   9.3724  263.688   12.729  281.297   13.851  162.210   3.9288  167.529   4.1394 0.000000 0.000000 
1 1 1   10   16    1 o  217.557   2.6995  468.235   11.466  498.064   18.580  449.888   14.571  223.073   4.1645  212.041   3.4360 11.03244 5.398988 
1 1 1   10   16    2 o  269.744   3.4569  728.562   18.649  724.165   26.442  732.913   26.305  268.932   4.9162  270.555   4.8613 -1.623291 6.913861 
1 1 1   10   16    3 o  243.855   3.1209  593.855   15.194  572.553   20.755  618.456   22.305  239.159   4.3392  248.552   4.4869 -9.393326 6.241870 
1 1 1   10   16    4 o  265.127   2.9478  702.498   15.611  724.704   22.780  682.837   21.435  269.067   4.2331  261.188   4.1034 7.879913 5.895538 
1 1 1   10   16    5 o  295.002   3.2449  871.120   19.141  881.972   27.407  860.787   26.743  296.793   4.6172  293.211   4.5604 3.581757 6.489721 
1 1 1   10   16    6 o  149.619   1.8962  223.674   5.6699  216.920   7.8319  231.113   8.2190  147.249   2.6594  151.989   2.7038 -4.739761 3.792494 
1 1 1   10   16    7 o  144.036   2.1563  206.374   6.1692  197.833   8.1878  217.590   9.3830  140.613   2.9115  147.459   3.1816 -6.846130 4.312671 
1 1 1   10   16    8 o  226.232   2.7416  513.151   12.329  505.143   18.410  519.662   16.601  224.614   4.0981  227.849   3.6430 -3.234695 5.483259 
1 1 1   10   16    9 o  156.987   2.2630  246.333   7.0828  250.448   10.480  242.873   9.6095  158.188   3.3126  155.786   3.0842 2.401794 4.526070 
1 1 1   10   16   10 o  255.438   3.0985  654.879   15.703  642.292   23.632  664.831   21.014  253.208   4.6665  257.667   4.0777 -4.458740 6.197070 
1 1 1   10   16   11 o  117.490   1.6950  138.023   3.9816  142.874   5.7122  133.440   5.5528  119.496   2.3901  115.483   2.4041 4.012901 3.390056 
1 1 1   10   16   12 o  132.600   1.8908  176.614   4.9936  185.213   6.8668  166.964   7.2748  136.044   2.5238  129.156   2.8163 6.887405 3.781638 
1 1 1   10   16   13 o   96.672   1.9895   91.695   3.6159   98.918   6.4114   88.326   4.3787   99.394   3.2253   93.951   2.3303 5.443031 3.979046 
1 1 1   10   16   14 f  181.132   2.1221  328.495   7.6871  329.453   10.933  327.558   10.811  181.392   3.0136  180.871   2.9885 0.5204620 4.244141 
1 1 1   10   16   15 o  118.318   1.9033  139.954   4.4952  137.260   6.1429  143.060   6.5954  117.097   2.6230  119.539   2.7587 -2.441650 3.806633 
1 1 1   10   16   16 o  212.723   2.6367  451.848   11.018  462.703   17.385  444.560   14.244  214.805   4.0467  210.640   3.3812 4.164932 5.273350 
1 1 1   10   16   17 o  108.050   1.9098  115.644   4.0799  124.957   6.3566  109.120   5.3205  111.702   2.8453  104.399   2.5482 7.302895 3.819565 
1 1 1   10   16   18 f   99.418   1.8355   97.783   3.5342  103.650   5.8470   94.405   4.4364  101.725   2.8739   97.111   2.2842 4.613533 3.671091 
1 1 1   10   16   19 o  103.482   1.8886  103.497   3.7815  121.896   6.3830   93.548   4.6939  110.307   2.8933   96.658   2.4281 13.64806 3.777130 
1 1 1   10   16   20 o  163.616   2.1747  268.707   6.9875  266.366   10.950  270.316   9.0754  162.976   3.3595  164.256   2.7626 -1.279327 4.349451 
1 1 1   10   16   21 o  116.974   1.8050  138.338   3.9830  133.206   6.8238  140.990   4.9053  115.277   2.9597  118.670   2.0668 -3.392921 3.609929 
1 1 1   10   16   22 o   95.349   1.8173   88.480   3.1067   96.958   6.0147   85.395   3.6282   98.338   3.0582   92.359   1.9642 5.978813 3.634612 
1 1 1   10   16   23 o   80.866   1.9227   63.611   2.7484   69.693   5.4428   61.530   3.1842   83.343   3.2653   78.390   2.0310 4.952415 3.845441 
1 1 1   10   16   24 o   81.227   3.5891   64.908   3.5813   68.742   11.152   64.468   3.7816   82.242   6.7801   80.213   2.3572 2.029266 7.178220 
1 1 1   10   16   25 o   75.987   2.4958   57.087   2.6973   59.375   7.0584   56.696   2.9188   76.734   4.5992   75.240   1.9396 1.493904 4.991513 
1 1 1   10   16   26 o   73.543   2.5327   56.562   2.8898   50.989   6.5393   57.915   3.2214   71.062   4.6011   76.024   2.1187 -4.961731 5.065477 
1 1 1   10   16   27 o   79.579   2.4539   64.356   3.2567   62.623   6.8235   64.868   3.7060   78.734   4.3333   80.425   2.3040 -1.690720 4.907713 
1 1 1   10   16   28 o  114.574   2.8295  131.334   4.1128  134.735   12.239  130.901   4.3667  114.888   5.3266  114.259   1.9109 0.6291046 5.658986 
1 1 1   10   16   29 o   44.677   3.6034   20.838   2.1760   19.792   5.8805   21.004   2.3423   43.651   6.7359   45.702   2.5625 -2.051407 7.206821 
1 1 1   10   16   30 o   72.079   2.4395   53.380   2.5498   51.534   6.3807   53.730   2.7816   71.002   4.4933   73.155   1.9011 -2.153656 4.878973 
1 1 1   10   16   31 o   27.385   5.4012   8.7076   2.0689   4.8337   7.9997   8.9853   2.1418   25.088   10.182   29.683   3.6077 -4.595514 10.80237 
1 1 1   10   16   32 o   62.230   2.6703   37.914   2.5987   42.819   6.1298   36.840   2.8693   64.081   4.7828   60.378   2.3761 3.703136 5.340542 
1 1 1   10   16   33 o   49.836   3.2891   25.165   2.8225   27.899   5.7902   24.313   3.2326   50.974   5.6796   48.699   3.3190 2.274799 6.578230 
1 1 1   10   16   34 o   34.817   5.5599   13.310   2.6439   15.750   7.7311   12.987   2.8136   34.322   10.382   35.312   3.9839 -0.9901962 11.11971 
1 1 1   10   16   35 o   21.781   6.6671   0.0000   0.0000  ?   ?    5.5588   3.1759  ?   ?    21.781   6.6671      ?      ? 
1 1 1   10   16   36 o   26.884   5.2677   10.587   3.2172   1.9050   7.7119   12.416   3.5400   20.290   9.1128   33.479   5.2869 -13.18884 10.53538 
1 1 1   10   17    0 f  223.083   4.2573  503.421   18.413  481.515   29.486  517.425   23.574  218.969   6.7469  227.197   5.1941 0.000000 0.000000 
1 1 1   10   17    1 o  217.016   2.6900  470.637   11.518  475.927   17.858  466.868   15.073  218.044   4.0951  215.989   3.4892 2.054367 5.379994 
1 1 1   10   17    2 o  172.054   2.0747  296.141   7.1383  298.771   10.200  293.616   9.9938  172.802   2.9512  171.306   2.9169 1.496384 4.149500 
1 1 1   10   17    3 o  323.906   3.5405  1050.17   22.924  1029.94   31.820  1072.01   33.054  320.668   4.9616  327.143   5.0519 -6.474579 7.080910 
1 1 1   10   17    4 o  280.562   3.0910  788.157   17.344  790.599   24.626  785.755   24.432  280.992   4.3820  280.132   4.3607 0.8605347 6.182034 
1 1 1   10   17    5 o   95.733   1.6332   91.673   3.1264   89.201   4.3971   94.201   4.4461   94.428   2.3283   97.039   2.2909 -2.610580 3.266334 
1 1 1   10   17    6 o  145.475   1.8523  211.657   5.3879  208.208   7.5179  215.300   7.7257  144.257   2.6057  146.693   2.6333 -2.435501 3.704597 
1 1 1   10   17    7 o  213.627   2.6419  455.062   11.112  446.919   14.431  466.919   17.415  211.308   3.4147  215.946   4.0322 -4.637451 5.283840 
1 1 1   10   17    8 o  142.887   1.9476  201.943   5.4690  192.397   7.0330  216.546   8.6984  138.671   2.5358  147.103   2.9566 -8.431702 3.895117 
1 1 1   10   17    9 o  270.833   3.2161  737.002   17.356  764.899   23.832  705.497   25.326  276.332   4.3122  265.334   4.7725 10.99771 6.432124 
1 1 1   10   17   10 o  203.694   3.0880  406.828   11.892  442.880   20.887  389.535   14.466  210.166   4.9692  197.223   3.6674 12.94316 6.175949 
1 1 1   10   17   11 o  144.538   1.9446  207.764   5.5585  217.711   8.6093  200.654   7.2789  147.477   2.9189  141.598   2.5703 5.879257 3.889214 
1 1 1   10   17   12 o  210.984   2.5812  447.164   10.848  429.676   15.884  462.450   14.851  207.088   3.8352  214.880   3.4556 -7.791382 5.162318 
1 1 1   10   17   13 o   81.717   1.7634   66.739   2.8371   66.285   3.6942   67.391   4.4298   81.386   2.2696   82.049   2.6995 -0.6633453 3.526769 
1 1 1   10   17   14 o  143.925   2.0318  208.934   5.7840  195.671   8.6907  219.479   7.7496  139.779   3.1087  148.070   2.6169 -8.291595 4.063515 
1 1 1   10   17   15 o  217.364   2.9406  468.083   11.265  486.169   22.134  461.760   13.087  220.014   5.0301  214.714   3.0476 5.299500 5.881299 
1 1 1   10   17   16 o  138.021   1.9020  188.564   4.9142  196.926   8.7235  184.677   5.9478  140.206   3.1110  135.837   2.1893 4.369919 3.804096 
1 1 1   10   17   17 o  129.479   2.2794  166.694   5.2451  170.837   10.140  165.180   6.1288  130.509   3.8847  128.450   2.3857 2.059143 4.558744 
1 1 1   10   17   18 o  135.861   2.0547  182.011   5.4920  200.561   8.7400  169.907   7.0600  141.475   3.0889  130.246   2.7103 11.22929 4.109332 
1 1 1   10   17   19 o   89.069   1.8478   78.128   3.1214   83.640   5.4276   75.404   3.8156   91.354   2.9706   86.783   2.1983 4.571289 3.695590 
1 1 1   10   17   20 o  154.562   2.0931  240.831   6.3691  231.192   9.8117  247.851   8.3731  151.839   3.2309  157.285   2.6618 -5.445221 4.186160 
1 1 1   10   17   21 o  130.606   2.1841  169.861   5.2339  173.991   9.5926  168.110   6.2454  131.661   3.6429  129.552   2.4104 2.108856 4.368157 
1 1 1   10   17   22 o  123.859   1.8747  154.574   4.3461  151.335   7.5941  156.151   5.2999  122.842   3.0910  124.876   2.1221 -2.033875 3.749328 
1 1 1   10   17   23 f   70.432   2.6668   45.608   2.7217   56.259   7.2456   43.858   2.9368   74.696   4.8501   66.168   2.2192 8.527634 5.333680 
1 1 1   10   17   24 o  138.047   3.1983  189.533   5.7343  195.292   16.652  188.759   6.1078  138.829   5.9971  137.264   2.2248 1.564911 6.396542 
1 1 1   10   17   25 o   87.003   2.3445   70.436   2.8465   84.214   7.8767   68.366   3.0529   91.386   4.3096   82.620   1.8475 8.765884 4.688911 
1 1 1   10   17   26 o   63.399   2.8448   40.004   2.5138   41.263   6.7196   39.799   2.7106   63.786   5.2674   63.012   2.1509 0.7734909 5.689569 
1 1 1   10   17   27 o   69.348   2.6273   44.918   2.8917   54.700   6.8299   42.781   3.1919   73.420   4.6512   65.275   2.4449 8.145744 5.254677 
1 1 1   10   17   28 o   31.515   5.4406   11.570   2.1568   7.8398   7.6671   11.891   2.2476   28.686   10.378   34.345   3.2721 -5.658857 10.88128 
1 1 1   10   17   29 o   72.308   2.5079   54.099   2.5548   51.322   6.5912   54.589   2.7714   70.864   4.6506   73.752   1.8789 -2.888054 5.015782 
1 1 1   10   17   30 o   23.393   5.0645   5.0736   2.0214   7.1602   5.2925   4.7172   2.1872   25.846   8.6731   20.940   5.2319 4.905672 10.12892 
1 1 1   10   17   31 o   89.083   3.1483   81.692   3.8325   82.235   10.346   81.605   4.1260   88.220   5.8641   89.947   2.2936 -1.727287 6.296640 
1 1 1   10   17   32 o   31.769   4.8252   13.310   2.2973   7.6963   5.7855   14.361   2.5031   26.053   9.0545   37.484   3.3388 -11.43159 9.650478 
1 1 1   10   17   33 o   30.948   4.3967   0.0000   0.0000  ?   ?    10.031   2.7213  ?   ?    30.948   4.3967      ?      ? 
1 1 1   10   17   34 o   26.761   5.5009   9.0196   2.6057   5.2410   8.0956   9.4563   2.7521   23.692   9.9879   29.830   4.6130 -6.137636 11.00174 
1 1 1   10   17   35 o   17.870   5.4865   1.8857   2.9826  -2.1147   8.0061   2.5303   3.2139   18.873   8.7755   16.867   6.5878 2.005672 10.97309 
1 1 1   10   17   36 o   17.420   5.3420   1.8906   3.1387  -5.6401   8.2299   3.1723   3.3953   17.147   8.2407   17.694   6.7998 -0.5466843 10.68395 
1 1 1   10   18    0 o   41.638   3.9553   17.748   2.5682   17.428   2.9069   18.886   5.4824   41.279   3.5722   41.997   7.0582 0.000000 0.000000 
1 1 1   10   18    1 o  113.480   1.8203  128.378   4.0492  131.142   6.4284  126.561   5.2134  114.483   2.8076  112.476   2.3176 2.006775 3.640553 
1 1 1   10   18    2 o  158.073   2.0684  250.045   6.5311  266.664   9.3097  233.939   9.1646  163.248   2.8514  152.898   2.9970 10.34953 4.136712 
1 1 1   10   18    3 o  207.242   2.5920  429.717   10.589  431.240   16.441  428.638   13.842  207.537   3.9610  206.946   3.3444 0.5908356 5.184094 
1 1 1   10   18    4 o  166.829   2.0447  278.082   6.8152  269.807   9.3793  287.338   9.9197  164.205   2.8560  169.454   2.9270 -5.248169 4.089473 
1 1 1   10   18    5 o  119.083   2.1148  141.807   5.0322  139.617   6.9489  144.222   7.2971  118.119   2.9415  120.048   3.0392 -1.929665 4.229581 
1 1 1   10   18    6 o  121.274   2.0846  146.640   5.0465  156.542   7.4186  138.111   6.8849  125.070   2.9658  117.478   2.9303 7.591919 4.169247 
1 1 1   10   18    7 o  287.412   3.8729  825.597   20.919  820.222   25.500  836.660   36.582  286.125   4.4562  288.700   6.3356 -2.574829 7.745834 
1 1 1   10   18    8 o  125.825   1.8186  153.466   4.4349  139.832   5.5237  178.195   7.4393  118.216   2.3363  133.434   2.7876 -15.21808 3.637194 
1 1 1   10   18    9 o  259.543   2.8789  674.421   14.936  661.043   20.711  688.917   21.559  256.868   4.0315  262.218   4.1109 -5.349915 5.757813 
1 1 1   10   18   10 o   83.536   2.0508   70.352   3.3899   73.841   4.5456   65.979   5.0882   85.894   2.6461   81.178   3.1340 4.715408 4.101638 
1 1 1   10   18   11 o   94.530   1.6082   88.937   3.0221   85.277   4.0249   93.669   4.5759   92.315   2.1800   96.745   2.3649 -4.430344 3.216369 
1 1 1   10   18   12 o   79.160   1.9457   60.452   2.5960   67.001   5.5362   58.606   2.9392   81.786   3.3846   76.534   1.9202 5.252068 3.891345 
1 1 1   10   18   13 o   88.150   1.7168   76.772   2.7813   80.317   5.1095   75.279   3.3156   89.562   2.8525   86.738   1.9113 2.823853 3.433626 
1 1 1   10   18   14 o  115.394   1.9929  129.771   3.8834  140.047   8.2083  126.808   4.4080  118.217   3.4717  112.571   1.9579 5.645454 3.985724 
1 1 1   10   18   15 o  166.217   2.4213  274.326   7.0106  282.076   13.992  271.728   8.1008  167.684   4.1721  164.751   2.4585 2.933426 4.842617 
1 1 1   10   18   16 o   99.971   2.0269  102.621   3.7243   93.592   6.6015  106.836   4.5106   96.630   3.4159  103.312   2.1830 -6.682190 4.053846 
1 1 1   10   18   17 o   64.292   2.7396   40.595   2.4560   42.698   6.6033   40.257   2.6459   65.164   5.0666   63.419   2.0860 1.745796 5.479246 
1 1 1   10   18   18 o   56.494   2.5479   32.354   2.8439   29.307   4.2392   34.847   3.8349   54.033   3.9228   58.954   3.2525 -4.920784 5.095741 
1 1 1   10   18   19 o   56.202   2.2372   31.921   2.2148   31.137   4.2878   32.207   2.5867   55.692   3.8495   56.712   2.2805 -1.020290 4.474328 
1 1 1   10   18   20 o  143.563   2.2825  217.482   5.9695  179.111   10.419  236.236   7.2836  133.547   3.9007  153.579   2.3713 -20.03160 4.564948 
1 1 1   10   18   21 o  129.059   2.3578  167.013   5.2713  167.295   10.539  166.918   6.0875  129.027   4.0839  129.092   2.3578 -0.6437683E-01 4.715636 
1 1 1   10   18   22 o  137.292   2.3069  183.677   4.8857  197.949   11.661  180.638   5.3808  140.276   4.1563  134.309   2.0031 5.967819 4.613847 
1 1 1   10   18   23 o   64.241   2.7748   37.422   2.3573   47.190   7.0351   36.187   2.5020   68.373   5.1446   60.109   2.0812 8.263908 5.549664 
1 1 1   10   18   24 o   31.926   6.1515   8.1685   2.1830   13.422   9.5216   7.8770   2.2428   35.883   11.631   27.968   4.0095 7.914812 12.30294 
1 1 1   10   18   25 o   92.898   2.4598   87.350   3.7794   85.824   8.0323   87.784   4.2832   92.221   4.3549   93.575   2.2886 -1.353760 4.919635 
1 1 1   10   18   26 o   51.286   3.3804   26.996   2.3223   26.194   6.3956   27.118   2.4925   50.586   6.3215   51.987   2.3972 -1.400627 6.760724 
1 1 1   10   18   27 o   50.759   3.0198   23.845   2.2386   29.573   5.8979   22.880   2.4196   53.795   5.4818   47.722   2.5351 6.073223 6.039608 
1 1 1   10   18   28 o  104.824   2.2836  110.306   3.8649  112.020   8.5519  109.866   4.3325  105.038   4.0709  104.610   2.0708 0.4277420 4.567297 
1 1 1   10   18   29 o   37.921   3.9870   13.648   2.2001   17.475   5.5907   12.947   2.3932   40.090   7.2376   35.752   3.3470 4.337399 7.974025 
1 1 1   10   18   30 o   32.101   5.3790   10.940   2.0609   11.677   7.3858   10.878   2.1461   31.494   10.246   32.709   3.2806 -1.214973 10.75806 
1 1 1   10   18   31 o   25.364   5.6849   5.9329   2.0669   8.5816   7.6096   5.7219   2.1476   27.709   10.298   23.020   4.8200 4.689550 11.36980 
1 1 1   10   18   32 o   27.354   5.1817   7.5425   2.2171   10.449   5.9396   7.0719   2.3899   29.166   9.1563   25.541   4.8538 3.625305 10.36330 
1 1 1   10   18   33 o   25.704   6.0737   5.8954   2.5224   11.836   7.9229   5.2253   2.6609   29.904   10.576   21.504   5.9758 8.399632 12.14740 
1 1 1   10   18   34 o   46.221   5.4739   28.017   3.2973   21.646   8.3258   29.202   3.5909   39.374   10.412   53.068   3.3833 -13.69463 10.94776 
1 1 1   10   18   35 o   35.469   5.6020   18.734   3.2637   11.063   7.9485   20.290   3.5794   27.281   10.427   43.657   4.0994 -16.37570 11.20410 
1 1 1   10   19    0 o  159.120   3.6570  264.249   10.882  287.312   13.605  223.300   18.129  169.301   4.0230  148.940   6.1082 0.000000 0.000000 
1 1 1   10   19    1 o  161.737   2.1643  261.266   6.8950  264.849   10.759  258.769   8.9818  162.665   3.3072  160.809   2.7927 1.856293 4.328561 
1 1 1   10   19    2 o  218.642   2.4901  478.465   10.886  483.159   15.589  473.997   15.209  219.686   3.5480  217.597   3.4948 2.089310 4.980163 
1 1 1   10   19    3 o  227.656   3.3760  511.379   14.639  545.251   25.202  494.131   17.984  233.190   5.4038  222.122   4.0483 11.06857 6.751978 
1 1 1   10   19    4 o  368.714   4.6448  1364.78   34.242  1386.93   49.158  1343.90   47.725  371.608   6.6142  365.820   6.5230 5.787598 9.289645 
1 1 1   10   19    5 o  252.527   3.2771  637.600   16.519  615.538   22.531  663.240   24.290  247.826   4.5458  257.228   4.7215 -9.401337 6.554100 
1 1 1   10   19    6 f  155.924   2.2899  242.186   7.1158  257.582   10.620  229.641   9.5858  160.395   3.3105  151.454   3.1646 8.940735 4.579773 
1 1 1   10   19    7 o  152.147   3.2056  235.605   8.5984  239.746   10.069  224.451   16.524  154.742   3.2535  149.551   5.5244 5.190567 6.411269 
1 1 1   10   19    8 o  345.407   4.3638  1198.70   30.145  1194.16   42.493  1203.29   42.771  344.751   6.1629  346.062   6.1797 -1.310425 8.727538 
1 1 1   10   19    9 o  252.488   3.2690  639.280   16.503  643.032   23.666  635.727   23.024  253.202   4.6733  251.775   4.5724 1.426285 6.538097 
1 1 1   10   19   10 o  160.936   2.4681  254.678   6.6366  268.207   14.158  250.868   7.5131  163.549   4.3285  158.324   2.3727 5.225082 4.936159 
1 1 1   10   19   11 o  156.782   2.3893  242.412   6.8653  255.756   12.698  236.901   8.1609  159.731   3.9748  153.833   2.6525 5.898117 4.778606 
1 1 1   10   19   12 o   80.499   1.8101   67.141   2.6252   59.539   4.7775   70.430   3.1421   77.099   3.0983   83.898   1.8726 -6.798706 3.620206 
1 1 1   10   19   13 f  132.727   1.8363  178.152   4.6516  170.321   7.7639  182.538   5.8098  130.403   2.9769  135.050   2.1510 -4.647064 3.672667 
1 1 1   10   19   14 o  182.691   2.7761  335.100   9.8942  332.960   15.817  336.475   12.682  182.153   4.3417  183.229   3.4606 -1.075638 5.552176 
1 1 1   10   19   15 o  133.265   2.1740  178.651   5.3834  176.001   9.5521  179.885   6.5169  132.489   3.6049  134.040   2.4309 -1.550735 4.347928 
1 1 1   10   19   16 o   55.229   2.2689   32.374   2.2122   26.617   4.0675   34.792   2.6361   51.505   3.9487   58.953   2.2358 -7.447948 4.537716 
1 1 1   10   19   17 o  100.414   2.2759   99.384   3.7627  104.114   8.1818   98.115   4.2374  101.832   4.0173   98.997   2.1402 2.834991 4.551844 
1 1 1   10   19   18 o  111.621   2.2554  127.125   4.0356  121.248   8.8874  128.652   4.5295  109.876   4.0443  113.365   1.9977 -3.489182 4.510756 
1 1 1   10   19   19 f   74.552   2.5066   52.054   2.5232   60.980   7.2303   50.816   2.6924   77.854   4.6435   71.250   1.8894 6.603912 5.013214 
1 1 1   10   19   20 o  213.600   3.8939  447.413   10.850  477.550   31.609  443.388   11.551  216.863   7.2877  210.337   2.7459 6.525101 7.787849 
1 1 1   10   19   21 f  106.375   3.0471  113.757   4.3526  114.016   12.079  113.719   4.6660  106.198   5.6872  106.553   2.1895 -0.3547821 6.094154 
1 1 1   10   19   22 o   81.070   2.5071   63.941   2.8087   68.932   7.6764   63.170   3.0179   82.711   4.6405   79.429   1.8998 3.282402 5.014286 
1 1 1   10   19   23 f   56.262   3.5559   36.430   2.6166   26.309   6.8412   38.164   2.8319   50.815   6.7316   61.709   2.2945 -10.89492 7.111889 
1 1 1   10   19   24 o   74.800   3.6943   56.860   2.7822   56.413   10.596   56.893   2.8833   74.236   7.1366   75.364   1.9130 -1.127235 7.388520 
1 1 1   10   19   25 o   53.351   3.4321   28.847   2.2796   28.804   6.8812   28.852   2.4160   53.061   6.4842   53.640   2.2521 -0.5783768 6.864173 
1 1 1   10   19   26 o   57.703   2.9803   30.131   2.3348   38.919   6.7784   28.948   2.4869   61.708   5.4923   53.698   2.3157 8.009995 5.960535 
1 1 1   10   19   27 o   55.967   4.0000   31.027   2.4672   33.521   8.6583   30.807   2.5739   56.552   7.6551   55.381   2.3238 1.171242 8.000084 
1 1 1   10   19   28 o   80.918   3.2906   62.976   3.0118   72.067   10.430   62.149   3.1458   83.168   6.2702   78.667   1.9994 4.501228 6.581256 
1 1 1   10   19   29 o   60.343   2.9180   37.826   2.5485   36.504   6.3705   38.078   2.7807   59.203   5.3802   61.483   2.2614 -2.279388 5.836086 
1 1 1   10   19   30 o   56.009   2.8871   30.131   2.4277   35.657   6.0942   29.088   2.6468   58.363   5.2209   53.654   2.4665 4.709034 5.774253 
1 1 1   10   19   31 o   41.286   5.5631   22.191   2.4736   15.910   8.3066   22.802   2.5912   35.182   10.785   47.390   2.7339 -12.20771 11.12614 
1 1 1   10   19   32 o   34.591   4.8018   13.932   2.4881   12.791   5.8754   14.182   2.7465   32.149   8.8589   37.033   3.7081 -4.883579 9.603657 
1 1 1   10   19   33 o   28.188   6.0322   8.2598   2.5424   12.476   8.4537   7.8405   2.6658   29.802   10.886   26.573   5.2015 3.228794 12.06446 
1 1 1   10   19   34 o   32.261   6.7257   13.282   4.3347   16.760   8.0125   11.843   5.1541   33.985   10.628   30.538   8.2455 3.446936 13.45144 
1 1 1   10   19   35 o   20.759   5.9511   4.0857   3.0296   6.2335   7.8078   3.7050   3.2872   23.124   9.7815   18.395   6.7812 4.728714 11.90220 
1 1 1   10   20    0 o  131.201   3.4269  179.940   8.0361  189.748   9.6129  157.180   14.644  137.568   3.4989  124.834   5.8933 0.000000 0.000000 
1 1 1   10   20    1 o  267.198   2.9546  715.365   15.789  715.569   22.346  715.161   22.313  267.235   4.1810  267.160   4.1760 0.7556152E-01 5.909271 
1 1 1   10   20    2 o  278.761   3.3349  779.426   18.396  781.589   24.329  776.538   28.110  279.265   4.3559  278.257   5.0510 1.008087 6.669842 
1 1 1   10   20    3 o  169.043   2.9879  283.335   9.9763  304.843   15.595  268.437   12.980  174.395   4.4712  163.691   3.9646 10.70399 5.975781 
1 1 1   10   20    4 o   77.500   2.1201   59.997   3.2697   58.885   4.3911   61.381   4.8986   76.699   2.8626   78.301   3.1281 -1.601547 4.240163 
1 1 1   10   20    5 o  176.458   2.4699  311.100   8.7023  324.509   12.760  299.440   11.899  180.000   3.5444  172.915   3.4407 7.084381 4.939772 
1 1 1   10   20    6 o  174.165   2.6956  304.341   9.2697  306.595   12.199  301.263   14.259  174.957   3.4864  173.374   4.1122 1.583008 5.391225 
1 1 1   10   20    7 o  127.632   2.4389  164.231   6.0773  168.292   7.8430  158.129   9.6140  129.644   3.0248  125.620   3.8266 4.024078 4.877776 
1 1 1   10   20    8 o  186.320   2.5660  347.323   9.5531  336.825   13.169  358.985   13.879  183.356   3.5910  189.284   3.6663 -5.928070 5.131979 
1 1 1   10   20    9 o  136.433   2.1152  183.522   5.7045  204.871   8.9271  168.788   7.4162  143.027   3.1208  129.838   2.8560 13.18939 4.230327 
1 1 1   10   20   10 o  136.849   2.9877   0.0000   0.0000  ?   ?   187.551   8.1772  ?   ?   136.849   2.9877      ?      ? 
1 1 1   10   20   11 o  124.107   1.8812  153.835   4.4979  155.641   7.4582  152.803   5.6388  124.658   2.9915  123.557   2.2819 1.101219 3.762420 
1 1 1   10   20   12 o   95.193   1.8526   91.914   3.4479   84.566   5.3577   97.109   4.5047   91.889   2.9153   98.497   2.2867 -6.608231 3.705185 
1 1 1   10   20   13 o  122.845   1.8130  151.948   4.1788  148.631   7.2668  153.587   5.1077  121.810   2.9829  123.879   2.0616 -2.069580 3.625955 
1 1 1   10   20   14 o  183.743   3.5515  348.121   10.305  325.166   23.008  353.881   11.526  179.554   6.4069  187.932   3.0664 -8.378311 7.102926 
1 1 1   10   20   15 o  240.249   3.2568  576.316   13.777  587.644   26.979  572.319   16.025  241.568   5.5841  238.930   3.3534 2.637985 6.513658 
1 1 1   10   20   16 o   96.937   2.2877   94.458   3.3181   93.848   8.0711   94.583   3.6400   96.663   4.1749   97.211   1.8722 -0.5476074 4.575423 
1 1 1   10   20   17 o  106.945   2.3404  125.254   4.0931   96.297   8.2568  134.688   4.7129   97.899   4.2170  115.991   2.0316 -18.09245 4.680853 
1 1 1   10   20   18 o  182.016   2.6743  330.849   8.4110  336.180   16.936  329.104   9.6905  182.802   4.6325  181.230   2.6735 1.571442 5.348587 
1 1 1   10   20   19 o  142.558   3.1428  196.499   5.9503  215.179   17.099  193.926   6.3470  145.963   5.8574  139.152   2.2806 6.811279 6.285692 
1 1 1   10   20   20 o   37.001   4.8611   12.091   2.2104   17.138   7.1277   11.554   2.3250   40.078   9.0982   33.924   3.4268 6.154411 9.722140 
1 1 1   10   20   21 o   35.058   5.0275   11.242   2.1406   14.817   7.0546   10.880   2.2465   37.200   9.4582   32.916   3.4124 4.283195 10.05492 
1 1 1   10   20   22 o   58.226   3.1980   33.373   2.4644   35.283   7.0446   33.106   2.6306   58.974   5.9726   57.477   2.2884 1.497421 6.395966 
1 1 1   10   20   23 o   65.138   3.2601   46.470   2.7953   38.112   7.5224   47.809   3.0109   61.207   6.1451   69.069   2.1796 -7.862122 6.520187 
1 1 1   10   20   24 o   70.039   4.2194   55.188   3.0047   44.065   10.666   56.147   3.1316   65.234   8.1753   74.844   2.0921 -9.610001 8.438746 
1 1 1   10   20   25 f   56.397   2.2026   0.0000   0.0000  ?   ?    31.917   2.4844  ?   ?    56.397   2.2026      ?      ? 
1 1 1   10   20   26 o   25.308   5.4352   7.1237   2.0151  -0.4744   8.9780   7.5267   2.0678   23.331   10.189   27.286   3.7892 -3.954939 10.87033 
1 1 1   10   20   27 o   26.229   5.4210   5.6927   2.1198   10.295   6.4323   5.1320   2.2452   30.530   9.5174   21.928   5.1930 8.601448 10.84199 
1 1 1   10   20   28 o   32.443   4.4137   8.4462   1.9386   15.865   5.8303   7.5241   2.0556   37.706   7.9765   27.181   3.7813 10.52521 8.827438 
1 1 1   10   20   29 o   35.908   2.9333   0.0000   0.0000  ?   ?    13.073   2.1066  ?   ?    35.908   2.9333      ?      ? 
1 1 1   10   20   30 o   59.522   3.1268   38.248   2.6188   34.605   6.6280   38.922   2.8508   56.974   5.8167   62.069   2.2965 -5.094547 6.253580 
1 1 1   10   20   31 o   20.711   5.5163   4.4321   2.6253  -1.8500   8.2938   5.1317   2.7676   20.042   9.1631   21.381   6.1446 -1.339451 11.03266 
1 1 1   10   20   32 o   23.196   6.0720   5.7696   3.0567   4.6150   8.4345   5.9442   3.2797   23.699   10.101   22.693   6.7412 1.006447 12.14393 
1 1 1   10   20   33 o   22.213   6.1454   2.6538   2.5124   12.604   8.2746   1.6433   2.6369   29.596   10.774   14.831   5.9156 14.76475 12.29085 
1 1 1   10   20   34 o   23.335   5.7620   6.7658   2.8595   5.0070   7.9101   7.0302   3.0669   22.387   9.6675   24.283   6.2725 -1.896328 11.52407 
1 1 1   10   21    0 o  402.405   8.8819  1641.46   71.329  1647.89  101.163  1635.10  100.587  403.186   12.572  401.624   12.550 0.000000 0.000000 
1 1 1   10   21    1 o  183.139   2.3579  335.262   8.4901  332.418   11.015  339.424   13.326  182.209   3.0226  184.068   3.6198 -1.859619 4.715869 
1 1 1   10   21    2 f   61.921   3.4888   39.024   3.8845   37.200   7.2327   39.764   4.6050   60.842   5.9439   63.000   3.6548 -2.158230 6.977603 
1 1 1   10   21    3 o  119.546   2.5213  142.695   5.6823  144.589   9.8759  141.757   6.9475  120.102   4.1115  118.990   2.9194 1.111740 5.042504 
1 1 1   10   21    4 o  169.318   2.7707  287.959   9.1057  284.641   14.736  290.009   11.581  168.482   4.3731  170.155   3.4032 -1.673294 5.541318 
1 1 1   10   21    5 o  146.835   2.7700  214.517   8.0305  225.629   12.524  206.758   10.465  150.018   4.1742  143.652   3.6425 6.366867 5.539979 
1 1 1   10   21    6 o  148.907   2.6125  217.543   7.3566  236.296   12.909  208.523   8.9527  153.515   4.2044  144.299   3.1021 9.216385 5.224983 
1 1 1   10   21    7 o  139.237   2.8471  194.350   7.9221  194.792   11.438  193.942   10.983  139.383   4.1032  139.092   3.9480 0.2905731 5.694117 
1 1 1   10   21    8 o   80.791   2.6568   64.653   3.8115   67.109   7.4005   63.767   4.4466   81.780   4.5247   79.802   2.7860 1.977509 5.313614 
1 1 1   10   21    9 o  141.162   2.4166  195.632   5.9721  208.070   11.925  191.468   6.8997  144.028   4.1398  138.296   2.4945 5.732208 4.833251 
1 1 1   10   21   10 o  119.652   3.1053  151.370   5.4112  132.560   13.167  155.192   5.9357  114.792   5.7349  124.512   2.3836 -9.719933 6.210558 
1 1 1   10   21   11 o  152.781   2.4873  237.899   6.9964  223.752   12.469  244.400   8.4523  149.338   4.1748  156.225   2.7052 -6.887238 4.974603 
1 1 1   10   21   12 o  129.109   2.3241  161.397   4.9400  177.133   10.863  157.294   5.5468  132.864   4.0879  125.354   2.2124 7.509804 4.648194 
1 1 1   10   21   13 o   64.837   3.9446   42.573   2.7252   42.013   9.7710   42.620   2.8378   64.422   7.5836   65.251   2.1745 -0.8288803 7.889162 
1 1 1   10   21   14 o   82.070   3.2365   67.512   2.9753   67.911   10.155   67.474   3.1119   82.033   6.1894   82.107   1.8950 -0.7444000E-01 6.472969 
1 1 1   10   21   15 o   82.697   2.4318   68.587   2.7016   68.601   7.4979   68.585   2.8962   82.610   4.5381   82.784   1.7492 -0.1733398 4.863588 
1 1 1   10   21   16 o   67.180   2.8881   44.053   2.7600   47.195   7.2741   43.525   2.9830   68.434   5.3147   65.927   2.2624 2.506599 5.776216 
1 1 1   10   21   17 o   76.678   2.8454   66.885   2.8520   49.125   7.5161   69.872   3.0826   69.806   5.3836   83.549   1.8448 -13.74324 5.690865 
1 1 1   10   21   18 o  131.926   2.3579  184.517   5.3464  154.977   10.308  195.387   6.2532  124.175   4.1507  139.678   2.2385 -15.50267 4.715858 
1 1 1   10   21   19 o  123.586   3.0392  142.801   4.3276  167.539   14.855  140.506   4.5238  128.710   5.7706  118.462   1.9094 10.24799 6.078304 
1 1 1   10   21   20 o  123.041   2.3057  149.757   4.2884  155.351   10.406  148.613   4.7067  124.256   4.1874  121.826   1.9317 2.429169 4.611451 
1 1 1   10   21   21 o  120.362   2.3185  138.837   4.0901  155.491   10.505  135.861   4.4405  124.250   4.2272  116.474   1.9062 7.775642 4.637099 
1 1 1   10   21   22 o   53.379   5.4289   30.682   2.5691   28.584   10.500   30.815   2.6496   51.319   10.591   55.439   2.3897 -4.120274 10.85770 
1 1 1   10   21   23 o   63.251   3.1042   36.324   2.4036   45.868   7.8311   35.331   2.5255   67.132   5.8327   59.370   2.1269 7.761639 6.208348 
1 1 1   10   21   24 f   61.846   4.2651   38.130   2.5370   40.446   10.270   37.979   2.6181   62.160   8.2607   61.532   2.1274 0.6280556 8.530277 
1 1 1   10   21   25 o   37.823   5.0275   18.722   2.1969   10.636   6.7073   19.693   2.3252   31.382   9.7059   44.264   2.6264 -12.88290 10.05501 
1 1 1   10   21   26 o   66.411   3.9969   47.558   2.9244   42.908   9.7838   48.015   3.0644   63.694   7.6803   69.127   2.2165 -5.432590 7.993711 
1 1 1   10   21   27 o   51.925   3.3985   25.754   2.2100   30.333   6.8684   25.225   2.3341   53.788   6.3847   50.063   2.3312 3.724850 6.796983 
1 1 1   10   21   28 o   30.496   4.7484   12.259   2.0559   6.5407   5.7414   13.100   2.2019   25.062   8.9888   35.930   3.0642 -10.86829 9.496747 
1 1 1   10   21   29 o   41.233   4.2431   18.477   2.3330   18.146   6.1031   18.534   2.5247   39.767   7.9545   42.698   2.9565 -2.930492 8.486215 
1 1 1   10   21   30 o   35.959   5.7589   14.903   2.4205   15.136   8.5624   14.883   2.5234   33.810   11.032   38.107   3.3109 -4.297131 11.51776 
1 1 1   10   21   31 o   50.335   2.6645   0.0000   0.0000  ?   ?    25.797   2.6824  ?   ?    50.335   2.6645      ?      ? 
1 1 1   10   21   32 o   40.841   5.3228   17.332   2.5550   23.404   8.3258   16.700   2.6846   41.518   10.108   40.164   3.3420 1.353657 10.64569 
1 1 1   10   21   33 o   54.209   4.1796   31.826   2.8042   34.326   8.3897   31.512   2.9754   52.988   7.9167   55.431   2.6839 -2.443237 8.359269 
1 1 1   10   21   34 o   23.887   6.1692   6.8167   3.0766   8.5496   8.5944   6.5620   3.2949   24.686   10.343   23.089   6.7270 1.597311 12.33849 
1 1 1   10   22    0 o  109.927   3.2257  118.897   5.9841  126.869   12.533  116.544   6.8106  112.080   5.6213  107.775   3.1657 0.000000 0.000000 
1 1 1   10   22    1 o  104.529   1.6250  108.843   3.3853  103.626   4.5623  115.235   5.0497  101.757   2.2418  107.301   2.3531 -5.544456 3.249980 
1 1 1   10   22    2 o  202.097   2.9234  412.258   11.083  401.582   19.256  417.547   13.553  200.031   4.8133  204.163   3.3192 -4.131439 5.846836 
1 1 1   10   22    3 o  207.977   3.1897  433.150   12.919  437.487   20.837  430.441   16.466  208.745   4.9911  207.209   3.9733 1.536682 6.379484 
1 1 1   10   22    4 o  194.868   2.9936  379.077   11.182  387.072   18.797  374.698   13.912  196.371   4.7861  193.365   3.5972 3.005676 5.987235 
1 1 1   10   22    5 o   81.719   2.5114   62.292   3.1653   74.390   7.7393   59.862   3.4686   86.102   4.4943   77.337   2.2425 8.764107 5.022722 
1 1 1   10   22    6 o  167.206   2.6179  280.906   8.0004  278.639   14.646  281.871   9.5514  166.641   4.3945  167.770   2.8466 -1.128891 5.235852 
1 1 1   10   22    7 o  150.454   2.8855  227.133   8.6784  219.034   12.285  235.200   12.261  147.768   4.1570  153.141   4.0031 -5.373337 5.771091 
1 1 1   10   22    8 o  150.350   2.4702  224.304   6.6120  231.511   12.768  221.663   7.7290  151.909   4.2025  148.792   2.5973 3.117508 4.940366 
1 1 1   10   22    9 f  104.522   3.0687   96.424   4.2975  128.468   12.789   92.345   4.5628  112.998   5.6590   96.045   2.3753 16.95373 6.137332 
1 1 1   10   22   10 o   73.778   2.7146   52.549   3.0210   57.763   7.4549   51.525   3.3045   75.815   4.9165   71.742   2.3030 4.073051 5.429183 
1 1 1   10   22   11 o  151.988   2.4881  230.506   6.7645  234.084   12.911  229.152   7.9417  152.709   4.2275  151.267   2.6251 1.441711 4.976189 
1 1 1   10   22   12 o  255.298   4.0090   0.0000   0.0000  ?   ?   654.171   20.470  ?   ?   255.298   4.0090      ?      ? 
1 1 1   10   22   13 o  104.529   3.0729  106.120   3.8834  114.464   12.386  105.210   4.0896  106.537   5.8132  102.521   1.9945 4.015633 6.145844 
1 1 1   10   22   14 o   78.875   2.5426   58.575   2.7397   67.839   7.7227   57.241   2.9303   82.128   4.7016   75.621   1.9375 6.507202 5.085166 
1 1 1   10   22   15 o  119.978   2.3474  133.149   4.3979  162.927   10.636  127.008   4.8301  127.331   4.1765  112.625   2.1443 14.70642 4.694783 
1 1 1   10   22   16 o   92.654   2.1565   0.0000   0.0000  ?   ?    85.960   3.9961  ?   ?    92.654   2.1565      ?      ? 
1 1 1   10   22   17 o  132.754   2.3441  171.296   4.6754  185.314   11.551  168.549   5.1130  135.758   4.2541  129.750   1.9703 6.008163 4.688255 
1 1 1   10   22   18 o  157.010   3.3301  235.916   6.7762  265.313   20.149  232.167   7.1953  161.797   6.2268  152.223   2.3634 9.574646 6.660191 
1 1 1   10   22   19 o  124.816   3.2477  153.973   4.6367  160.633   15.590  153.327   4.8565  125.890   6.1919  123.741   1.9624 2.149429 6.495445 
1 1 1   10   22   20 o  100.411   2.5731   96.535   4.1111  109.503   9.5325   93.571   4.5567  104.200   4.5742   96.623   2.3580 7.577057 5.146153 
1 1 1   10   22   21 o   32.826   5.0019   8.8768   2.2017   14.917   6.7497   8.1575   2.3291   37.200   9.1282   28.453   4.0929 8.747637 10.00381 
1 1 1   10   22   22 o   83.225   2.5430   68.426   2.9243   71.557   7.9288   67.933   3.1461   84.106   4.7135   82.343   1.9104 1.763237 5.085942 
1 1 1   10   22   23 o   27.716   5.2694   8.5225   2.2653   5.5214   6.8521   8.8907   2.4002   25.776   9.7309   29.656   4.0468 -3.879974 10.53885 
1 1 1   10   22   24 o   79.102   2.4491   64.315   2.7807   61.395   7.0341   64.856   3.0273   77.774   4.5221   80.429   1.8820 -2.654739 4.898123 
1 1 1   10   22   25 o   30.353   5.1344   8.7068   2.1095   11.294   6.5214   8.4045   2.2293   31.917   9.5109   28.788   3.8720 3.129372 10.26883 
1 1 1   10   22   26 o   78.249   2.8114   61.328   3.6639   64.154   7.8139   60.532   4.1482   79.009   4.9449   77.488   2.6767 1.520897 5.622880 
1 1 1   10   22   27 o   20.830   5.2255   3.9514   2.0359   3.9088   6.0152   3.9570   2.1636   22.473   8.9437   19.188   5.4070 3.284853 10.45110 
1 1 1   10   22   28 o   48.714   3.2501   23.013   2.0865   26.886   6.0871   22.498   2.2210   50.228   6.0594   47.199   2.3529 3.029442 6.500182 
1 1 1   10   22   29 o   21.123   5.3684   4.2998   2.3742   4.6071   5.8893   4.2402   2.5944   22.539   8.8874   19.707   6.0245 2.831072 10.73682 
1 1 1   10   22   30 o   49.149   3.4772   24.299   2.4383   27.550   6.3975   23.746   2.6374   50.013   6.3957   48.285   2.7310 1.728035 6.954428 
1 1 1   10   22   31 o   45.933   2.8870   0.0000   0.0000  ?   ?    21.622   2.6522  ?   ?    45.933   2.8870      ?      ? 
1 1 1   10   22   32 o   21.678   4.8615   6.3330   2.6806  -7.4689   7.9869   8.0850   2.8456   16.603   8.0131   26.753   5.5070 -10.14998 9.722994 
1 1 1   10   22   33 o   22.372   6.3850   3.5058   3.4626   12.463   8.4217   1.6835   3.7986   28.406   10.769   16.339   6.8626 12.06677 12.76990 
1 1 1   10   23    0 o  111.436   4.1266  125.315   9.1316  120.730   12.527  130.514   13.339  109.263   5.7665  113.610   5.9044 0.000000 0.000000 
1 1 1   10   23    1 o   48.996   3.8473   23.289   2.7916   25.412   7.0326   22.892   3.0415   50.190   7.0061   47.803   3.1813 2.387051 7.694532 
1 1 1   10   23    2 o  145.066   2.4374  210.727   6.3882  211.280   11.959  210.507   7.5567  145.132   4.1200  145.000   2.6058 0.1327972 4.874895 
1 1 1   10   23    3 o  135.481   2.8003   0.0000   0.0000  ?   ?   183.814   7.5879  ?   ?   135.481   2.8003      ?      ? 
1 1 1   10   23    4 o  170.731   2.7576  293.690   9.0453  287.236   14.964  297.406   11.355  169.178   4.4225  172.284   3.2953 -3.105545 5.515247 
1 1 1   10   23    5 o  134.765   2.4555  176.672   6.0083  194.760   11.405  169.723   7.0688  139.340   4.0924  130.189   2.7148 9.151642 4.911039 
1 1 1   10   23    6 o  143.116   2.4607  208.609   6.4144  197.189   11.664  213.559   7.6798  140.192   4.1602  146.040   2.6293 -5.848145 4.921430 
1 1 1   10   23    7 o  100.577   2.5821  101.997   4.6839  100.103   8.7450  102.760   5.5465   99.859   4.3787  101.294   2.7378 -1.435059 5.164169 
1 1 1   10   23    8 o  108.159   3.1119  112.590   4.4277  124.056   12.892  111.057   4.7145  110.990   5.8075  105.328   2.2380 5.661629 6.223817 
1 1 1   10   23    9 o  170.879   2.7949  295.964   9.3037  279.052   14.716  307.223   12.008  166.701   4.4140  175.057   3.4297 -8.356552 5.589850 
1 1 1   10   23   10 f   87.382   2.5912   77.562   3.6116   74.986   8.0338   78.214   4.0432   86.379   4.6503   88.385   2.2873 -2.006660 5.182362 
1 1 1   10   23   11 f  105.930   2.3568   0.0000   0.0000  ?   ?   112.367   4.9930  ?   ?   105.930   2.3568      ?      ? 
1 1 1   10   23   12 o  191.985   3.7001  376.561   11.123  362.447   25.297  379.944   12.385  189.301   6.6817  194.669   3.1810 -5.368515 7.400275 
1 1 1   10   23   13 o  121.162   3.1549  134.913   5.0224  165.173   15.002  131.093   5.3300  127.913   5.8640  114.410   2.3293 13.50341 6.309724 
1 1 1   10   23   14 o   50.987   3.6066   24.432   2.0862   28.399   7.2665   24.075   2.1779   52.941   6.8628   49.033   2.2209 3.908592 7.213216 
1 1 1   10   23   15 o   57.309   3.4822   35.804   2.3955   29.739   7.1962   36.560   2.5404   54.192   6.6395   60.426   2.1021 -6.234299 6.964339 
1 1 1   10   23   16 o   83.181   3.9573   77.269   3.4456   61.497   11.888   78.716   3.6001   77.699   7.6498   88.664   2.0302 -10.96497 7.914617 
1 1 1   10   23   17 f  161.917   2.6812  264.477   7.6437  261.458   14.853  265.565   8.9149  161.090   4.6101  162.745   2.7389 -1.655090 5.362366 
1 1 1   10   23   18 o   66.074   3.1042   47.558   2.6371   39.364   7.3192   48.781   2.8270   62.357   5.8688   69.792   2.0253 -7.435093 6.208449 
1 1 1   10   23   19 o   70.287   3.0750   52.822   2.7535   45.924   7.8234   53.798   2.9417   67.290   5.8132   73.285   2.0070 -5.994453 6.149909 
1 1 1   10   23   20 o   68.925   2.9742   47.487   2.8645   48.463   7.6140   47.326   3.0916   69.136   5.5066   68.714   2.2496 0.4213181 5.948380 
1 1 1   10   23   21 o   60.421   3.3082   36.614   2.4959   37.326   7.5518   36.527   2.6446   60.480   6.2432   60.362   2.1906 0.1182785 6.616369 
1 1 1   10   23   22 o   69.654   2.9700   48.193   2.8212   50.334   7.7546   47.867   3.0287   70.233   5.5207   69.075   2.1924 1.157860 5.940064 
1 1 1   10   23   23 o   26.667   5.6011   6.9057   2.4671   7.7529   6.8159   6.7780   2.6466   28.035   9.8197   25.298   5.3908 2.737295 11.20210 
1 1 1   10   23   24 o   20.609   5.3569   3.3262   2.0960   4.2416   6.1478   3.2058   2.2296   23.482   9.1236   17.736   5.6164 5.745951 10.71375 
1 1 1   10   23   25 o   59.718   4.0700   34.305   2.4320   40.222   9.6303   33.901   2.5135   61.362   7.8471   58.074   2.1640 3.287704 8.140009 
1 1 1   10   23   26 o   61.471   3.0810   38.565   2.5459   39.197   7.0337   38.469   2.7311   61.139   5.7522   61.803   2.2095 -0.6634064 6.162014 
1 1 1   10   23   27 o   53.678   3.1496   28.122   2.5130   32.398   6.3390   27.325   2.7373   55.390   5.7222   51.966   2.6338 3.424065 6.299192 
1 1 1   10   23   28 o   51.445   3.5641   29.705   2.4972   25.059   6.4150   30.535   2.7111   47.964   6.6873   54.925   2.4679 -6.961533 7.128174 
1 1 1   10   23   29 o   72.287   2.6253   50.874   2.8212   58.910   7.1245   49.379   3.0724   74.713   4.7679   69.860   2.1989 4.852791 5.250523 
1 1 1   10   23   30 o   33.876   4.7338   10.923   2.3102   16.842   6.2027   9.9693   2.4893   36.874   8.5667   30.879   4.0308 5.995489 9.467607 
1 1 1   10   23   31 o   34.456   4.0282   0.0000   0.0000  ?   ?    12.496   2.7759  ?   ?    34.456   4.0282      ?      ? 
1 1 1   10   23   32 o   15.516   5.2327  -1.1501   2.5862  -0.5509   8.4281  -1.2124   2.7173   19.532   9.0518   11.501   5.2527 8.031213 10.46548 
1 1 1   10   24    0 o  256.120   4.7363  664.261   20.908  652.251   41.757  668.279   24.153  254.138   8.2344  258.102   4.6824 0.000000 0.000000 
1 1 1   10   24    1 o  124.716   2.3781  153.622   5.1699  160.538   10.348  151.322   5.9682  126.491   4.0903  122.940   2.4273 3.551163 4.756269 
1 1 1   10   24    2 o   94.771   2.6643   97.853   4.4621   72.279   7.9095  109.791   5.4043   84.831   4.6619  104.711   2.5806 -19.88029 5.328502 
1 1 1   10   24    3 o  221.017   3.6236  491.126   16.008  491.093   23.046  491.156   22.251  220.989   5.2143  221.045   5.0332 -0.5621338E-01 7.247224 
1 1 1   10   24    4 o  205.426   3.4811  424.056   14.301  418.200   20.064  430.103   20.389  203.985   4.9179  206.866   4.9280 -2.880417 6.962118 
1 1 1   10   24    5 o  142.915   2.6130  201.172   7.0434  215.753   12.391  194.212   8.5609  146.609   4.2259  139.221   3.0746 7.387863 5.226041 
1 1 1   10   24    6 o  201.164   3.1212  402.726   12.037  419.059   20.316  393.892   14.942  204.165   4.9754  198.163   3.7701 6.001297 6.242439 
1 1 1   10   24    7 o   81.836   3.9790   72.016   4.6181   61.062   11.491   74.125   5.0433   77.661   7.3983   86.012   2.9317 -8.351479 7.958003 
1 1 1   10   24    8 o  136.001   2.7094  182.320   7.2537  142.092   9.6353  234.943   11.020  118.964   4.0497  153.037   3.6005 -34.07237 5.418786 
1 1 1   10   24    9 o   71.374   3.2010   53.162   3.8308   47.596   7.7931   54.935   4.3990   68.712   5.6709   74.036   2.9708 -5.324081 6.401932 
1 1 1   10   24   10 o   42.691   5.0375   21.419   2.7746   15.409   7.2773   22.441   3.0013   38.071   9.5625   47.311   3.1720 -9.239902 10.07490 
1 1 1   10   24   11 o   90.838   2.5499   87.218   3.8566   74.828   7.8334   91.182   4.4308   86.258   4.5407   95.418   2.3218 -9.160004 5.099821 
1 1 1   10   24   12 o  119.329   3.2506  143.423   5.3362  142.984   14.375  143.493   5.7468  118.967   6.0416  119.692   2.4007 -0.7247238 6.501130 
1 1 1   10   24   13 o  104.574   3.3556  107.286   4.4539  113.696   13.378  106.487   4.7234  106.033   6.3082  103.116   2.2903 2.916969 6.711119 
1 1 1   10   24   14 o   71.065   3.1867   48.804   3.5169   54.060   8.3708   47.677   3.8755   73.163   5.7206   68.966   2.8097 4.197235 6.373384 
1 1 1   10   24   15 o   90.459   2.7598   84.332   4.0994   78.601   8.6803   85.977   4.6508   88.294   4.9155   92.624   2.5106 -4.329849 5.519551 
1 1 1   10   24   16 o   91.109   2.6374   81.433   3.5249   86.375   8.9250   80.519   3.8369   92.557   4.8213   89.660   2.1397 2.897491 5.274779 
1 1 1   10   24   17 o  120.878   3.3491  135.071   4.9591  163.574   15.999  132.041   5.2160  126.957   6.3011  114.798   2.2718 12.15824 6.698136 
1 1 1   10   24   18 o   91.185   2.5601   81.117   3.2205   87.155   8.8089   80.185   3.4601   92.898   4.7411   89.473   1.9336 3.425705 5.120273 
1 1 1   10   24   19 o   87.456   2.6129   73.883   3.0652   81.233   8.7131   72.844   3.2745   89.636   4.8603   85.276   1.9199 4.360634 5.225731 
1 1 1   10   24   20 o   71.544   3.0482   53.690   3.2929   48.640   7.7146   54.815   3.6413   69.170   5.5766   73.917   2.4631 -4.747543 6.096332 
1 1 1   10   24   21 o   34.760   5.2003   13.579   2.5793   11.335   6.7687   13.960   2.7898   32.337   9.7004   37.183   3.7515 -4.845547 10.40058 
1 1 1   10   24   22 o   49.790   3.8773   24.166   2.8231   27.115   7.2409   23.637   3.0657   51.140   7.0795   48.440   3.1644 2.699997 7.754512 
1 1 1   10   24   23 o   53.025   3.5465   32.908   2.3834   23.531   6.4107   34.412   2.5674   47.519   6.7453   58.532   2.1932 -11.01256 7.092944 
1 1 1   10   24   24 o   51.832   3.7123   30.850   2.2903   23.754   6.7377   31.777   2.4353   47.438   7.1017   56.226   2.1656 -8.788624 7.424529 
1 1 1   10   24   25 o   34.111   4.8562   11.236   2.0443   14.633   6.5266   10.867   2.1527   35.513   9.1379   32.710   3.2905 2.802944 9.712310 
1 1 1   10   24   26 o   51.268   3.4317   27.203   2.6411   27.473   6.3613   27.147   2.9031   50.773   6.2644   51.763   2.8042 -0.9900818 6.863411 
1 1 1   10   24   27 o   38.401   4.5368   16.893   2.2035   15.080   6.0816   17.167   2.3642   35.701   8.6056   41.101   2.8761 -5.399647 9.073532 
1 1 1   10   24   28 o   43.851   3.7086   18.830   2.3654   23.114   6.1732   18.093   2.5608   45.632   6.7640   42.070   3.0435 3.562584 7.417209 
1 1 1   10   24   29 f   24.478   5.4208   4.8916   2.2422   11.749   5.9957   3.7767   2.4176   30.425   9.1303   18.532   5.8464 11.89293 10.84170 
1 1 1   10   24   30 o   22.190   4.9725   6.5662   2.4101  -3.9033   8.1723   7.5635   2.5223   18.260   8.5927   26.120   5.0070 -7.859978 9.945034 
1 1 1   10   24   31 o   18.438   6.1435   0.0000   0.0000  ?   ?    3.8555   2.6555  ?   ?    18.438   6.1435      ?      ? 
1 1 1   10   24   32 o   30.938   6.7664   10.697   3.7737   22.113   8.9525   8.2298   4.1614   36.701   11.186   25.174   7.6171 11.52730 13.53281 
1 1 1   10   25    0 o   53.640   4.8909   26.622   3.3510   34.831   9.7646   25.526   3.5677   57.176   9.0963   50.104   3.5976 0.000000 0.000000 
1 1 1   10   25    1 o   79.985   2.8405   64.322   3.7318   64.021   8.0370   64.404   4.2136   79.781   5.0369   80.189   2.6273 -0.4074860 5.680917 
1 1 1   10   25    2 o  120.406   2.4107  140.689   4.9490  154.383   10.354  136.633   5.6344  124.000   4.1749  116.811   2.4117 7.188591 4.821481 
1 1 1   10   25    3 o   78.216   2.9430   61.256   4.1684   61.839   7.7843   61.021   4.9357   78.408   4.9640   78.023   3.1629 0.3848801 5.886017 
1 1 1   10   25    4 o   46.275   4.1491   20.300   2.8526   23.587   7.2581   19.700   3.1022   48.233   7.5240   44.318   3.5000 3.915096 8.298242 
1 1 1   10   25    5 o  134.522   2.4760  182.229   5.8846  179.997   11.376  183.044   6.8760  133.861   4.2491  135.184   2.5432 -1.323730 4.952057 
1 1 1   10   25    6 o   86.220   2.6387   74.861   3.6605   74.163   8.0984   75.040   4.1037   85.877   4.7151   86.564   2.3703 -0.6875534 5.277395 
1 1 1   10   25    7 o   81.896   4.0116   69.558   4.6163   64.905   11.913   70.380   5.0075   79.995   7.4462   83.797   2.9879 -3.801468 8.023295 
1 1 1   10   25    8 o   54.020   4.2892   31.169   3.7577   26.546   7.8853   32.528   4.2742   51.115   7.7133   56.925   3.7543 -5.810410 8.578479 
1 1 1   10   25    9 o  136.539   3.6283  187.153   9.0416  189.408   16.664  186.212   10.764  136.916   6.0856  136.161   3.9526 0.7546997 7.256550 
1 1 1   10   25   10 o  124.018   3.3628  161.696   5.9199  145.030   14.944  164.798   6.4473  119.776   6.2384  128.260   2.5134 -8.484047 6.725669 
1 1 1   10   25   11 o  129.176   3.3262  162.101   5.8857  176.044   16.274  160.003   6.3131  131.972   6.1658  126.381   2.4976 5.591125 6.652497 
1 1 1   10   25   12 o  137.335   3.4296  197.841   7.6828  176.236   16.210  204.100   8.7250  132.008   6.1399  142.663   3.0579 -10.65567 6.859264 
1 1 1   10   25   13 o  109.010   3.3852   0.0000   0.0000  ?   ?   119.285   7.3804  ?   ?   109.010   3.3852      ?      ? 
1 1 1   10   25   14 o   69.089   3.3148   49.379   3.4121   46.193   8.2036   50.046   3.7521   67.523   6.0746   70.655   2.6552 -3.131500 6.629590 
1 1 1   10   25   15 o   42.928   5.4141   20.277   3.1340   17.600   8.2179   20.733   3.3903   40.436   10.165   45.420   3.7321 -4.984013 10.82824 
1 1 1   10   25   16 o   82.800   2.8922   74.808   3.5848   60.395   8.2326   78.180   3.9821   77.271   5.3271   88.329   2.2541 -11.05752 5.784345 
1 1 1   10   25   17 o   57.685   3.7289   34.093   2.7712   33.165   7.9922   34.220   2.9545   56.957   7.0160   58.413   2.5289 -1.456432 7.457880 
1 1 1   10   25   18 o   64.290   3.5417   45.233   2.8877   37.512   8.1296   46.348   3.0892   60.585   6.7092   67.994   2.2716 -7.408737 7.083381 
1 1 1   10   25   19 o  153.344   2.5493  235.678   6.5556  238.985   13.770  234.709   7.4546  153.737   4.4785  152.950   2.4369 0.7873077 5.098611 
1 1 1   10   25   20 o   95.436   2.6558   96.062   4.2110   84.643   8.6292   99.631   4.8244   91.268   4.7274   99.604   2.4218 -8.336723 5.311650 
1 1 1   10   25   21 o   50.268   3.7941   25.059   2.2550   26.763   7.3147   24.880   2.3705   50.761   7.2050   49.775   2.3812 0.9867439 7.588254 
1 1 1   10   25   22 o   22.034   5.3933   4.4887   2.0566   3.0859   6.9266   4.6244   2.1537   23.234   9.4596   20.834   5.1834 2.399492 10.78662 
1 1 1   10   25   23 o   29.538   6.4252   6.1906   2.1554   14.855   9.9308   5.7622   2.2081   35.800   11.880   23.276   4.8976 12.52350 12.85039 
1 1 1   10   25   24 o   21.548   5.8412   3.9783   2.1905   0.1638   9.4193   4.1964   2.2522   23.346   10.306   19.749   5.5010 3.597548 11.68233 
1 1 1   10   25   25 o   26.153   5.1688   7.3824   2.1028   6.4689   6.4763   7.4900   2.2233   25.317   9.4817   26.989   4.1189 -1.671837 10.33768 
1 1 1   10   25   26 o   48.150   4.1785   27.299   2.6142   21.602   6.6172   28.352   2.8457   43.426   7.9119   52.873   2.6910 -9.447239 8.357011 
1 1 1   10   25   27 o   33.180   4.8139   12.318   2.1405   12.477   6.0185   12.295   2.2902   31.743   9.0416   34.616   3.3080 -2.873011 9.627711 
1 1 1   10   25   28 o   16.692   5.0364   1.3794   2.6016  -0.7003   5.8151   1.8998   2.9090   17.594   7.9071   15.791   6.2400 1.802617 10.07272 
1 1 1   10   25   29 o   21.549   5.2645   5.0837   2.2519   4.6604   6.1611   5.1490   2.4193   21.837   8.9112   21.261   5.6082 0.5756207 10.52909 
1 1 1   10   25   30 o   27.093   5.9652   9.2911   3.0279   8.5688   8.2874   9.4024   3.2528   25.600   10.374   28.586   5.8910 -2.986088 11.93031 
1 1 1   10   25   31 o   33.816   6.5565   0.0000   0.0000  ?   ?    13.657   4.2760  ?   ?    33.816   6.5565      ?      ? 
1 1 1   10   26    0 o   35.996   7.7630   12.486   3.4093   21.390   10.289   11.388   3.6134   39.987   14.172   32.006   6.3422 0.000000 0.000000 
1 1 1   10   26    1 o   63.546   4.6805   40.058   4.2188   41.968   11.075   39.734   4.5628   64.165   8.6305   62.928   3.6254 1.236851 9.361062 
1 1 1   10   26    2 o  129.711   2.6201   0.0000   0.0000  ?   ?   168.553   6.7971  ?   ?   129.711   2.6201      ?      ? 
1 1 1   10   26    3 o  148.590   2.7475  221.992   7.7829  220.628   13.151  222.727   9.6552  148.147   4.4386  149.032   3.2393 -0.8852692 5.494906 
1 1 1   10   26    4 o   60.932   3.7876   39.794   3.3900   33.945   8.0924   41.039   3.7333   57.877   6.9910   63.988   2.9172 -6.110413 7.575222 
1 1 1   10   26    5 o   65.591   3.4031   40.208   3.3448   48.122   8.4803   38.751   3.6399   69.007   6.1445   62.176   2.9271 6.831627 6.806107 
1 1 1   10   26    6 o   63.795   2.8700   0.0000   0.0000  ?   ?    40.792   3.6618  ?   ?    63.795   2.8700      ?      ? 
1 1 1   10   26    7 o   42.612   5.7037   22.401   3.0211   14.190   8.5941   23.559   3.2271   36.761   10.911   48.462   3.3294 -11.70116 11.40749 
1 1 1   10   26    8 f   90.382   2.7383   74.723   3.7438   93.633   9.4794   71.228   4.0751   96.437   4.9148   84.327   2.4162 12.10910 5.476646 
1 1 1   10   26    9 o  103.963   2.9974   0.0000   0.0000  ?   ?   108.366   6.2323  ?   ?   103.963   2.9974      ?      ? 
1 1 1   10   26   10 o   60.693   4.7138   34.797   3.3823   40.638   11.242   34.215   3.5467   62.976   8.9254   58.410   3.0360 4.565636 9.427622 
1 1 1   10   26   11 o   83.542   3.9283   70.852   4.0342   70.085   12.335   70.944   4.2689   82.947   7.4356   84.137   2.5369 -1.190315 7.856503 
1 1 1   10   26   12 o   67.819   3.6520   45.192   3.5558   48.244   9.2468   44.663   3.8520   68.908   6.7095   66.731   2.8862 2.176582 7.303980 
1 1 1   10   26   13 o  146.785   2.9624  211.779   8.3875  235.449   14.144  198.940   10.417  152.865   4.6262  140.705   3.7016 12.15971 5.924848 
1 1 1   10   26   14 o  139.305   2.9555  195.180   8.0784  196.402   12.738  194.357   10.448  139.579   4.5629  139.031   3.7576 0.5485077 5.911002 
1 1 1   10   26   15 o   95.865   3.1513   92.840   5.8188   92.217   9.6027   93.201   7.3147   95.496   5.0278   96.233   3.8005 -0.7367630 6.302571 
1 1 1   10   26   16 f  114.291   3.8029  131.421   7.0822  134.031   15.481  130.730   7.9645  114.567   6.7565  114.016   3.4927 0.5516434 7.605844 
1 1 1   10   26   17 o  101.798   2.7369  102.356   4.7950  108.548   9.8075  100.411   5.4968  103.586   4.7340  100.009   2.7481 3.576172 5.473850 
1 1 1   10   26   18 o   54.764   4.0397   33.408   2.5997   27.145   7.9092   34.167   2.7527   51.175   7.7276   58.353   2.3586 -7.177986 8.079495 
1 1 1   10   26   19 o  125.628   2.6244  160.915   6.0638  155.516   10.893  163.339   7.2991  123.832   4.3985  127.423   2.8641 -3.590004 5.248784 
1 1 1   10   26   20 o   55.296   3.5988   30.529   2.5042   32.054   7.5443   30.340   2.6548   55.634   6.7803   54.957   2.4153 0.6767731 7.197629 
1 1 1   10   26   21 o   36.255   5.0362   13.172   2.4397   15.313   6.9404   12.871   2.6060   36.869   9.3856   35.641   3.6559 1.228249 10.07246 
1 1 1   10   26   22 f   21.997   5.7420   3.3894   2.3721   6.8685   6.8606   2.9169   2.5280   26.593   9.7973   17.401   5.9913 9.192148 11.48400 
1 1 1   10   26   23 o   51.400   5.0075   36.678   2.4883   19.753   7.9165   38.534   2.6211   40.930   9.7885   61.870   2.1182 -20.94073 10.01508 
1 1 1   10   26   24 o   45.976   4.3988   22.605   2.3129   22.846   7.2424   22.578   2.4408   44.700   8.4099   47.252   2.5827 -2.551670 8.797555 
1 1 1   10   26   25 o   47.683   3.6733   22.596   2.3914   25.864   6.6356   22.108   2.5637   48.690   6.8140   46.676   2.7462 2.014515 7.346610 
1 1 1   10   26   26 o   38.236   4.6250   15.271   2.4195   17.855   6.4389   14.846   2.6108   38.470   8.5884   38.001   3.4351 0.4681244 9.249940 
1 1 1   10   26   27 o   38.483   4.6829   17.080   2.7006   15.953   6.1327   17.351   3.0079   36.025   8.6153   40.941   3.6734 -4.916607 9.365789 
1 1 1   10   26   28 o   28.534   5.2610   10.603   2.8990   7.1231   6.2447   11.559   3.2731   24.329   9.2588   32.738   4.9988 -8.408974 10.52205 
1 1 1   10   26   29 o   16.820   5.5122  -0.3710   2.9171   0.3496   8.5304  -0.4665   3.1043   20.514   9.3498   13.126   5.8412 7.387762 11.02442 
1 1 1   10   26   30 o   26.649   6.5171   9.3049   3.7222   10.206   8.9461   9.1163   4.0933   26.351   10.743   26.946   7.3807 -0.5957584 13.03413 
1 1 1   10   27    0 o   33.904   8.8505   14.213   7.9606   29.537   11.050  -2.3219   11.478   49.642   12.905   18.166   12.115 0.000000 0.000000 
1 1 1   10   27    1 o   44.890   6.5490   24.504   4.3556   15.411   10.583   26.359   4.7791   38.596   12.238   51.184   4.6685 -12.58833 13.09804 
1 1 1   10   27    2 o  130.550   3.3240  172.876   6.4794  169.393   15.731  173.587   7.1107  129.482   6.0745  131.618   2.7012 -2.135437 6.648007 
1 1 1   10   27    3 o   99.093   3.5083   89.994   4.4356  110.947   13.723   87.549   4.6873  104.700   6.5534   93.485   2.5070 11.21493 7.016551 
1 1 1   10   27    4 o  107.643   3.5206  119.019   5.9210  112.929   13.454  120.482   6.5938  105.662   6.3667  109.623   3.0075 -3.961632 7.041261 
1 1 1   10   27    5 o   45.221   5.6062   23.113   3.3085   18.647   8.8629   23.836   3.5663   41.714   10.599   48.728   3.6594 -7.014290 11.21247 
1 1 1   10   27    6 o   28.168   5.7927   8.5213   3.0668   5.8394   7.0722   9.1423   3.4034   26.772   9.9317   29.563   5.9652 -2.790997 11.58546 
1 1 1   10   27    7 o   39.607   6.6222   18.226   3.2633   12.335   11.306   18.761   3.4084   36.004   12.643   43.209   3.9440 -7.204674 13.24436 
1 1 1   10   27    8 o   83.969   4.0589   71.006   4.0556   71.620   12.924   70.938   4.2714   83.803   7.7107   84.135   2.5384 -0.3318405 8.117754 
1 1 1   10   27    9 o  156.826   3.9183  230.781   10.724  285.967   22.208  213.999   12.247  167.817   6.6169  145.835   4.1988 21.98187 7.836658 
1 1 1   10   27   10 o  108.757   3.5562  123.302   5.1789  114.016   14.113  124.747   5.5674  105.948   6.6603  111.567   2.4951 -5.619370 7.112328 
1 1 1   10   27   11 o   66.588   3.7340   44.940   3.9456   44.515   8.8763   45.045   4.4047   66.189   6.7053   66.986   3.2878 -0.7966385 7.467942 
1 1 1   10   27   12 o   66.177   3.7357   45.636   3.7795   42.145   8.7589   46.434   4.1896   64.337   6.8070   68.016   3.0798 -3.678993 7.471365 
1 1 1   10   27   13 o   83.215   3.2007   70.301   4.4107   69.092   9.3516   70.647   5.0020   82.541   5.6648   83.888   2.9814 -1.346771 6.401427 
1 1 1   10   27   14 o   73.140   3.4668   58.613   3.6549   47.615   8.7997   60.906   4.0178   68.357   6.4365   77.924   2.5781 -9.566238 6.933634 
1 1 1   10   27   15 o   30.899   7.3691   7.1988   3.5876   13.723   11.709   6.5228   3.7689   36.875   12.875   24.922   7.1733 11.95339 14.73812 
1 1 1   10   27   16 o   97.099   2.8613   95.509   4.6480   94.455   9.7306   95.821   5.2906   96.508   5.0413   97.689   2.7079 -1.180771 5.722564 
1 1 1   10   27   17 o  134.039   2.6818  184.228   6.6631  173.996   11.730  189.102   8.0960  130.984   4.4778  137.093   2.9527 -6.108780 5.363687 
1 1 1   10   27   18 o   55.874   3.8933   35.299   2.6177   27.719   7.6750   36.297   2.7847   51.618   7.4344   60.130   2.3156 -8.511513 7.786623 
1 1 1   10   27   19 o   66.441   3.2177   43.498   2.9649   46.936   8.0398   42.957   3.1897   67.504   5.9550   65.377   2.4395 2.127365 6.435311 
1 1 1   10   27   20 o   33.414   5.5311   11.963   2.5134   11.786   7.5763   11.985   2.6643   32.473   10.360   34.354   3.8777 -1.880692 11.06224 
1 1 1   10   27   21 o   37.006   5.3067   18.291   2.5484   10.057   7.2476   19.453   2.7222   30.162   10.149   43.850   3.1040 -13.68780 10.61339 
1 1 1   10   27   22 o   50.420   3.7858   24.493   2.7103   29.623   7.2932   23.671   2.9194   52.524   6.9427   48.317   3.0211 4.207333 7.571588 
1 1 1   10   27   23 f   38.054   4.6705   0.0000   0.0000  ?   ?    15.028   3.5547  ?   ?    38.054   4.6705      ?      ? 
1 1 1   10   27   24 o   36.100   4.9010   12.829   2.4330   17.086   6.7482   12.192   2.6084   37.767   9.0407   34.434   3.7875 3.332516 9.802025 
1 1 1   10   27   25 o   56.966   3.6619   36.665   3.3069   30.656   7.0069   38.387   3.7510   52.656   6.6535   61.276   3.0607 -8.620155 7.323755 
1 1 1   10   27   26 o   64.153   3.2193   42.196   3.4319   45.569   7.3485   41.254   3.8811   64.845   5.6662   63.460   3.0579 1.384468 6.438677 
1 1 1   10   27   27 o   39.856   5.0279   18.111   3.4404   19.582   6.6962   17.583   4.0101   39.309   8.7461   40.403   4.9626 -1.094009 10.05590 
1 1 1   10   27   28 o   25.974   5.4277   8.8674   2.9216   5.6909   6.3691   9.7140   3.2879   22.773   9.1500   29.175   5.8411 -6.401409 10.85545 
1 1 1   10   27   29 o   33.339   5.9539   15.469   3.1666   12.553   9.0868   15.872   3.3783   28.240   11.067   38.438   4.3945 -10.19777 11.90790 
1 1 1   10   28    1 f  103.621   3.4011  108.332   7.0359  104.898   10.156  111.501   9.7563  102.012   4.9780  105.229   4.6357 -3.216911 6.802219 
1 1 1   10   28    2 o  179.949   3.6064   0.0000   0.0000  ?   ?   325.194   12.979  ?   ?   179.949   3.6064      ?      ? 
1 1 1   10   28    3 o  147.608   3.8075  221.499   10.036  216.586   19.005  223.399   11.818  146.141   6.5022  149.075   3.9636 -2.934280 7.615073 
1 1 1   10   28    4 o   45.962   4.1694   0.0000   0.0000  ?   ?    21.251   3.8327  ?   ?    45.962   4.1694      ?      ? 
1 1 1   10   28    5 o  121.096   3.5311  150.083   5.9572  144.902   15.667  150.958   6.4410  119.475   6.5565  122.716   2.6243 -3.241463 7.062236 
1 1 1   10   28    6 o   85.119   3.9536   70.000   4.2274   77.567   12.968   69.101   4.4716   87.218   7.4344   83.020   2.6931 4.198280 7.907153 
1 1 1   10   28    7 o  121.171   3.4955  138.725   6.1003  162.040   16.146  134.843   6.5887  126.386   6.3877  115.956   2.8410 10.42921 6.991041 
1 1 1   10   28    8 f  112.736   3.5355  133.479   5.5055  120.986   14.388  135.622   5.9591  109.151   6.5908  116.321   2.5615 -7.169441 7.071064 
1 1 1   10   28    9 o   56.033   5.6361   31.420   3.5718   34.147   11.696   31.139   3.7509   56.384   10.757   55.683   3.3681 0.7008591 11.27230 
1 1 1   10   28   10 o   96.699   2.9273   95.667   4.4011   91.784   10.093   96.579   4.8905   95.250   5.2980   98.148   2.4914 -2.897942 5.854590 
1 1 1   10   28   11 o   84.378   3.1716   70.041   4.2717   74.871   9.7196   68.884   4.7557   85.913   5.6566   82.843   2.8703 3.069382 6.343191 
1 1 1   10   28   12 o   59.978   3.9625   38.206   3.3957   34.037   8.4667   39.005   3.7069   57.629   7.3459   62.327   2.9738 -4.698288 7.924957 
1 1 1   10   28   13 o  101.527   2.4484   0.0000   0.0000  ?   ?   103.386   4.9715  ?   ?   101.527   2.4484      ?      ? 
1 1 1   10   28   14 o   42.585   5.3114   16.975   3.1244   22.186   8.5628   16.175   3.3557   45.142   9.7607   40.027   4.1918 5.115734 10.62271 
1 1 1   10   28   15 o   95.742   3.0466   96.238   5.5579   79.504   8.8704  107.054   7.1313   88.427   5.0156  103.057   3.4599 -14.62973 6.093212 
1 1 1   10   28   16 o  124.143   2.7022  158.314   6.0733  149.609   11.141  161.994   7.2443  121.385   4.5893  126.900   2.8543 -5.515060 5.404486 
1 1 1   10   28   17 o   80.022   2.9914   65.055   3.6273   64.690   8.6594   65.133   3.9946   79.529   5.4442   80.515   2.4807 -0.9858322 5.982717 
1 1 1   10   28   18 f   65.312   3.3146   43.644   3.1504   43.399   7.8915   43.691   3.4360   64.740   6.0948   65.885   2.6076 -1.145737 6.629204 
1 1 1   10   28   19 o   24.551   5.3740   6.7689   2.3937   2.3454   7.2101   7.3169   2.5377   22.812   9.5107   26.290   5.0064 -3.477922 10.74791 
1 1 1   10   28   20 o   51.889   3.7389   27.569   2.7102   28.413   7.1625   27.427   2.9279   51.680   6.9297   52.098   2.8099 -0.4185982 7.477728 
1 1 1   10   28   21 o   27.242   5.5741   7.3709   2.3694   9.3260   6.9437   7.1133   2.5207   28.734   9.9259   25.750   5.0754 2.984085 11.14824 
1 1 1   10   28   22 o   40.221   5.9351   16.075   2.2039   21.684   9.8349   15.779   2.2614   41.013   11.519   39.428   2.8678 1.585262 11.87016 
1 1 1   10   28   23 o   37.122   6.3824   13.752   2.7987   19.970   10.366   13.263   2.9067   38.417   12.103   35.828   4.0564 2.588448 12.76484 
1 1 1   10   28   24 o   29.105   5.1144   11.016   2.5669   6.4314   6.4030   11.894   2.8020   24.416   9.3510   33.795   4.1456 -9.378693 10.22871 
1 1 1   10   28   25 o   30.947   5.2499   10.840   2.6095   11.553   6.3705   10.696   2.8606   30.026   9.4921   31.868   4.4882 -1.841892 10.49972 
1 1 1   10   28   26 o   30.938   5.8499   12.549   3.5833   10.316   6.7588   13.422   4.2262   27.774   9.7736   34.103   6.4315 -6.329199 11.69988 
1 1 1   10   28   27 o   25.422   5.6407   8.1164   2.9190   6.7516   6.6954   8.4367   3.2434   23.886   9.4579   26.958   6.1495 -3.072136 11.28132 
1 1 1   10   28   28 o   41.092   6.1355   23.622   3.3005   19.663   9.6495   24.147   3.5123   34.267   11.711   47.918   3.6649 -13.65129 12.27107 
1 1 1   10   29    0 o   44.053   10.711   25.871   8.4734   25.713   11.932   26.032   12.035   43.901   15.125   44.205   15.171 0.000000 0.000000 
1 1 1   10   29    1 o  104.753   2.8335   89.284   4.8759  150.976   11.641   76.158   5.3696  122.383   4.7560   87.122   3.0817 35.26112 5.667086 
1 1 1   10   29    2 o   84.541   3.3072   73.205   4.5400   69.995   9.8208   74.077   5.1199   83.149   5.9055   85.933   2.9790 -2.783493 6.614336 
1 1 1   10   29    3 o   52.472   7.1355   30.241   5.3299   27.196   13.441   30.809   5.8059   49.710   13.268   55.233   5.2558 -5.522808 14.27104 
1 1 1   10   29    4 o   44.143   5.6520   19.475   3.6793   21.644   9.0562   19.046   4.0266   44.815   10.312   43.471   4.6313 1.344036 11.30400 
1 1 1   10   29    5 o  102.929   2.8540  105.941   4.8260  107.768   10.442  105.445   5.4421  103.309   5.0537  102.549   2.6534 0.7601929 5.707938 
1 1 1   10   29    6 o   87.596   3.0925   79.122   4.3167   74.328   9.5318   80.359   4.8417   85.681   5.5624   89.511   2.7045 -3.830063 6.185010 
1 1 1   10   29    7 o   73.273   3.5898   56.284   4.3075   50.757   9.0606   57.898   4.8962   70.624   6.4147   75.921   3.2245 -5.297554 7.179559 
1 1 1   10   29    8 o   90.528   3.1666   81.830   4.6444   84.175   10.263   81.226   5.2083   91.099   5.6329   89.956   2.8949 1.143097 6.333205 
1 1 1   10   29    9 o  102.983   2.9843  113.378   5.0918   95.275   10.340  119.172   5.8502   96.980   5.3312  108.986   2.6839 -12.00616 5.968693 
1 1 1   10   29   10 o   74.159   3.6384   61.009   3.8342   48.219   9.3148   63.618   4.2071   68.689   6.7804   79.628   2.6417 -10.93938 7.276853 
1 1 1   10   29   11 o   88.074   3.0945   76.893   4.3307   80.754   9.8689   75.972   4.8195   89.159   5.5344   86.989   2.7701 2.170288 6.188970 
1 1 1   10   29   12 o   67.976   3.8146   49.878   3.6184   42.882   9.1870   51.163   3.9366   64.576   7.1134   71.376   2.7576 -6.800575 7.629211 
1 1 1   10   29   13 o   46.393   5.4056   23.890   3.2794   21.128   8.7491   24.341   3.5373   43.664   10.194   49.123   3.6005 -5.458359 10.81110 
1 1 1   10   29   14 f  127.587   3.7886  184.598   7.5890  135.886   15.871  199.037   8.6408  114.578   6.9260  140.596   3.0729 -26.01775 7.577120 
1 1 1   10   29   15 o  135.965   4.5071  187.684   12.256  187.684   12.256  ?   ?   135.965   4.5071  ?   ?       ?      ? 
1 1 1   10   29   16 o   47.195   4.2790   18.804   2.8932   29.725   8.1747   17.240   3.0934   53.128   7.6933   41.262   3.7485 11.86643 8.557944 
1 1 1   10   29   17 o   71.311   3.1370   52.201   3.3630   51.391   8.0733   52.371   3.6992   70.499   5.7258   72.122   2.5645 -1.623116 6.273917 
1 1 1   10   29   18 o   47.993   4.6885   27.251   2.8707   20.781   7.3947   28.399   3.1150   42.966   8.9049   53.019   2.9376 -10.05329 9.376904 
1 1 1   10   29   19 o   52.428   3.8023   28.168   3.1254   29.451   7.1848   27.869   3.4710   52.486   6.8445   52.369   3.3140 0.1175880 7.604555 
1 1 1   10   29   20 o   48.956   4.3595   27.766   2.8111   22.658   7.0789   28.723   3.0630   44.679   8.2306   53.234   2.8769 -8.555294 8.718911 
1 1 1   10   29   21 o   37.370   5.1712   17.489   2.5793   12.899   6.9009   18.235   2.7808   32.477   9.8052   42.264   3.2898 -9.787357 10.34241 
1 1 1   10   29   22 o   28.769   4.9909   11.436   2.6242   3.7168   6.5008   12.939   2.8682   22.186   9.1202   35.353   4.0566 -13.16695 9.981709 
1 1 1   10   29   23 o   25.068   6.3226   6.2818   2.6996   7.1044   9.9820   6.2169   2.8041   26.642   11.154   23.494   5.9567 3.147581 12.64516 
1 1 1   10   29   24 o   49.861   3.8289   26.565   2.7670   27.150   6.9020   26.453   3.0203   48.896   7.0578   50.826   2.9713 -1.929356 7.657708 
1 1 1   10   29   25 f   38.277   5.1033   18.776   2.7297   14.829   6.7405   19.550   2.9855   33.151   9.6097   43.404   3.4392 -10.25316 10.20658 
1 1 1   10   29   26 o   35.092   5.6850   13.426   3.5347   20.803   7.0479   10.947   4.0857   39.922   9.0364   30.263   6.9008 9.658403 11.37006 
1 1 1   10   29   27 o   28.634   5.8598   9.0893   2.9141   14.339   6.9416   7.9662   3.2107   31.381   9.9072   25.887   6.2608 5.494030 11.71967 
1 1 1   10   30    0 o   95.284   5.3581   93.785   10.054   91.379   14.663   95.919   13.812   93.978   7.9092   96.590   7.2305 0.000000 0.000000 
1 1 1   10   30    1 o   95.413   3.9099   80.394   4.8383  109.028   14.976   77.057   5.1124  103.211   7.2552   87.616   2.9175 15.59502 7.819804 
1 1 1   10   30    2 o   40.644   7.1268   18.063   4.0880   15.200   12.501   18.405   4.3258   38.632   13.321   42.656   5.0706 -4.023567 14.25351 
1 1 1   10   30    3 o   65.639   4.1684   44.699   4.6597   41.936   9.3666   45.608   5.3716   63.987   7.3191   67.291   3.9913 -3.304546 8.336699 
1 1 1   10   30    4 f   54.633   4.5829   30.063   3.8143   30.974   9.1134   29.870   4.1999   54.798   8.3155   54.469   3.8553 0.3286362 9.165746 
1 1 1   10   30    5 o   30.671   6.3378   10.506   3.6105   5.7828   9.0382   11.403   3.9384   28.379   11.055   32.963   6.2016 -4.583702 12.67565 
1 1 1   10   30    6 o   28.356   6.6932   7.1482   3.4505   8.7854   9.2321   6.8824   3.7201   31.174   11.377   25.538   7.0544 5.636387 13.38642 
1 1 1   10   30    7 o  125.813   2.8192  157.956   6.2954  162.982   12.204  156.135   7.3485  126.941   4.8071  124.686   2.9468 2.254410 5.638472 
1 1 1   10   30    8 o   56.214   4.4019   32.561   3.5492   31.757   9.0051   32.709   3.8619   55.407   8.1264   57.021   3.3863 -1.614189 8.803712 
1 1 1   10   30    9 o   56.903   4.5171   35.033   3.6232   30.360   9.0896   35.915   3.9506   54.057   8.4075   59.749   3.3060 -5.692883 9.034105 
1 1 1   10   30   10 f  106.295   2.9674  117.906   5.4696  106.705   10.612  121.959   6.3828  102.443   5.1794  110.146   2.8974 -7.703323 5.934710 
1 1 1   10   30   11 o   47.736   5.0661   21.494   3.3688   27.777   9.0322   20.478   3.6308   50.483   9.2940   44.990   4.0352 5.493374 10.13222 
1 1 1   10   30   12 f   84.128   3.0738   66.540   4.0832   80.547   9.6884   63.515   4.5026   88.791   5.4558   79.464   2.8331 9.326393 6.147506 
1 1 1   10   30   13 o   71.028   4.8753   50.409   4.1160   54.648   13.256   49.956   4.3300   71.628   9.2534   70.427   3.0741 1.201096 9.750641 
1 1 1   10   30   14 o   69.904   3.5774   51.455   3.5930   47.814   8.9755   52.150   3.9209   67.831   6.6160   71.976   2.7238 -4.144661 7.154742 
1 1 1   10   30   15 o   21.002   6.1113   2.0208   3.2363   4.0389   7.9169   1.6159   3.5461   25.007   10.138   16.996   6.8281 8.011038 12.22267 
1 1 1   10   30   16 o   46.425   4.6193   22.229   2.9355   23.799   7.6507   21.958   3.1788   46.299   8.5844   46.551   3.4144 -0.2521210 9.238522 
1 1 1   10   30   17 o   35.707   5.4291   13.870   2.8173   14.126   7.3541   13.826   3.0500   34.665   10.034   36.749   4.1498 -2.084023 10.85823 
1 1 1   10   30   18 o   25.599   5.4849   7.5840   2.5753   4.1504   7.2000   8.0877   2.7578   23.748   9.6526   27.451   5.2116 -3.702978 10.96971 
1 1 1   10   30   19 o   29.176   5.4761   9.9119   2.7078   7.8282   7.0176   10.276   2.9351   26.896   9.9087   31.456   4.6655 -4.560009 10.95217 
1 1 1   10   30   20 o   32.396   5.4394   12.188   2.6781   11.077   7.0970   12.372   2.8919   30.207   10.043   34.586   4.1807 -4.379021 10.87877 
1 1 1   10   30   21 o   22.077   6.3495   3.3049   2.6621   7.1428   9.6303   2.9874   2.7701   26.728   11.058   17.425   6.2443 9.302584 12.69898 
1 1 1   10   30   22 o   43.492   5.0278   24.512   2.7656   17.176   7.1334   25.810   3.0003   36.737   9.6021   50.247   2.9855 -13.50998 10.05557 
1 1 1   10   30   23 f   18.721   5.9025   1.5798   2.6392   0.9419   9.8349   1.6293   2.7396   22.365   10.152   15.076   6.0244 7.288893 11.80497 
1 1 1   10   30   24 o   32.320   5.5964   13.277   3.0834   11.665   7.2319   13.635   3.4088   29.007   10.119   35.632   4.7832 -6.624985 11.19278 
1 1 1   10   30   25 o   29.848   5.7366   10.695   2.9501   12.510   7.0552   10.311   3.2477   29.572   10.014   30.125   5.5997 -0.5531311 11.47311 
1 1 1   10   30   26 o   19.110   5.9081   1.4023   4.1193   5.4441   6.9677  -0.7693   5.1074   22.254   9.3182   15.967   7.2659 6.286537 11.81617 
1 1 1   10   31    1 o  173.038   4.1816  307.235   13.690  297.286   23.302  312.478   16.917  170.361   6.8390  175.715   4.8138 -5.354568 8.363282 
1 1 1   10   31    2 o   83.529   3.2790   70.694   4.4594   70.315   9.7017   70.795   5.0212   83.114   5.8363   83.943   2.9908 -0.8287201 6.558056 
1 1 1   10   31    3 o   88.081   3.2541   73.660   5.0876   89.053   10.208   68.573   5.8684   93.630   5.4512   82.531   3.5552 11.09893 6.508111 
1 1 1   10   31    4 o  114.011   2.7940  129.378   5.3250  134.241   11.297  127.988   6.0379  115.110   4.9069  112.912   2.6737 2.197899 5.588044 
1 1 1   10   31    5 o   68.291   4.7965   37.361   4.0296   63.006   13.825   34.981   4.2125   77.650   8.9022   58.931   3.5741 18.71859 9.592919 
1 1 1   10   31    6 o  107.195   4.1878  122.685   6.6459  109.348   15.833  125.537   7.3222  102.714   7.7073  111.676   3.2783 -8.961723 8.375607 
1 1 1   10   31    7 f   64.491   3.9727   41.603   3.7716   43.817   9.4498   41.183   4.1135   65.034   7.2653   63.949   3.2162 1.085129 7.945329 
1 1 1   10   31    8 o   42.638   5.3355   15.192   3.2900   26.164   8.9548   13.480   3.5375   48.871   9.5006   36.404   4.8586 12.46760 10.67092 
1 1 1   10   31    9 o   60.441   4.0176   36.317   3.8425   39.189   8.8354   35.647   4.2672   61.455   7.1886   59.427   3.5903 2.028019 8.035276 
1 1 1   10   31   10 o  103.619   2.8461  112.140   4.8297  102.528   10.194  114.921   5.4842  100.298   5.0820  106.940   2.5641 -6.641945 5.692224 
1 1 1   10   31   11 o   65.116   3.7782   42.833   3.5768   44.209   9.0494   42.578   3.8938   65.218   6.9377   65.014   2.9946 0.2044678 7.556456 
1 1 1   10   31   12 o   36.889   6.2176   13.309   3.8649   18.814   8.5121   11.880   4.3378   40.572   10.433   33.207   6.7661 7.364895 12.43520 
1 1 1   10   31   13 o   36.349   5.2405   14.905   2.9642   12.961   6.7830   15.363   3.2955   33.865   9.5836   38.834   4.2431 -4.969078 10.48090 
1 1 1   10   31   14 o   39.308   5.6844   20.764   3.2958   10.799   8.0692   22.760   3.6107   31.303   10.709   47.313   3.8158 -16.00981 11.36872 
1 1 1   10   31   15 o   64.281   3.5034   41.099   3.5974   45.462   8.2017   40.060   4.0030   65.702   6.2416   62.860   3.1841 2.842152 7.006864 
1 1 1   10   31   16 o   22.444   5.9357   4.3493   2.7512   5.0652   7.4946   4.2378   2.9577   24.829   9.9464   20.059   6.4807 4.769659 11.87144 
1 1 1   10   31   17 o   42.625   5.0353   21.922   2.8533   17.153   7.2165   22.806   3.1065   37.923   9.5208   47.327   3.2819 -9.403728 10.07054 
1 1 1   10   31   18 o   54.144   3.9439   28.756   3.8649   36.845   7.5594   25.893   4.4971   58.375   6.4749   49.913   4.5049 8.461346 7.887814 
1 1 1   10   31   19 o   24.515   5.5508   7.3710   3.0655   1.7638   7.1093   8.6517   3.3976   21.233   9.1671   27.798   6.2617 -6.564425 11.10155 
1 1 1   10   31   20 o   28.928   5.7625   11.015   3.5000   5.8006   7.1662   12.648   4.0109   24.228   9.7177   33.628   6.1960 -9.400013 11.52495 
1 1 1   10   31   21 o   28.913   5.0774   12.015   2.6985   3.1845   7.1524   13.481   2.9139   21.872   9.3113   35.955   4.0521 -14.08321 10.15477 
1 1 1   10   31   22 f   33.019   5.2388   11.956   2.6067   14.524   6.6761   11.494   2.8314   33.046   9.5586   32.993   4.2910 0.5339432E-01 10.47752 
1 1 1   10   31   23 o   16.817   5.0681   1.7195   2.5555  -0.7831   6.2214   2.2274   2.8029   17.698   8.0444   15.937   6.1669 1.760983 10.13618 
1 1 1   10   31   24 o   32.988   6.0169   12.792   3.5481   18.133   7.2944   11.136   4.0608   35.645   9.8905   30.331   6.8548 5.313601 12.03373 
1 1 1   10   31   25 o   27.357   5.1491   11.028   2.9915   3.5911   7.1334   12.616   3.2953   20.792   9.0808   33.921   4.8573 -13.12915 10.29827 
1 1 1   10   32    0 o   18.156   12.031   0.0000   0.0000  ?   ?   -0.7891   10.986  ?   ?    18.156   12.031 0.000000 0.000000 
1 1 1   10   32    1 o   65.557   5.4543   45.061   6.9331   45.811   8.8452   43.867   11.165   66.621   6.6384   64.493   8.6560 2.128242 10.90851 
1 1 1   10   32    2 o   73.794   3.3726   50.972   4.0305   63.142   9.2875   48.148   4.4737   78.463   5.9184   69.125   3.2360 9.338219 6.745276 
1 1 1   10   32    3 o  131.134   2.8126  175.155   7.0176  169.947   11.824  177.987   8.7193  129.379   4.5695  132.889   3.2806 -3.510223 5.625231 
1 1 1   10   32    4 o   54.857   4.2224   26.281   3.7443   39.329   8.9614   23.521   4.1213   61.535   7.2816   48.179   4.2771 13.35620 8.444807 
1 1 1   10   32    5 o   26.521   6.4149   6.9870   3.6267   5.3797   8.1496   7.3839   4.0498   26.774   10.484   26.268   7.3960 0.5058002 12.82982 
1 1 1   10   32    6 o   43.741   4.9532   16.086   3.5178   27.007   8.5145   13.838   3.8630   50.657   8.4041   36.825   5.2450 13.83186 9.906500 
1 1 1   10   32    7 o   39.250   5.7783   15.294   3.5200   18.573   8.4538   14.606   3.8715   40.665   10.362   37.834   5.1165 2.831268 11.55659 
1 1 1   10   32    8 o   42.070   5.2917   15.234   3.5554   25.961   8.4559   12.930   3.9187   48.642   9.0302   35.498   5.5196 13.14424 10.58350 
1 1 1   10   32    9 o   52.220   4.2299   24.405   3.4195   34.703   8.5802   22.461   3.7284   57.398   7.4743   47.041   3.9629 10.35675 8.459843 
1 1 1   10   32   10 o  107.416   2.8446  121.379   5.0414  109.928   10.494  124.814   5.7483  103.491   5.0698  111.340   2.5814 -7.849678 5.689176 
1 1 1   10   32   11 o   71.735   4.7556   52.870   3.7782   55.320   12.975   52.642   3.9493   71.210   9.1102   72.260   2.7327 -1.050232 9.511200 
1 1 1   10   32   12 o   64.358   5.8124   48.655   4.5175   40.267   12.533   49.907   4.8430   58.582   11.100   70.135   3.4527 -11.55309 11.62487 
1 1 1   10   32   13 o   29.184   6.2341   6.2940   3.1242   16.953   8.0439   4.4004   3.3904   37.688   10.357   20.679   6.9417 17.00816 12.46813 
1 1 1   10   32   14 o   29.400   10.433   9.7438   7.7166   9.7438   7.7166  ?   ?    29.400   10.433  ?   ?       ?      ? 
1 1 1   10   32   15 o   17.874   5.5716   0.3319   2.8090   1.3097   7.4461   0.1697   3.0331   21.684   9.3720   14.064   6.0279 7.619831 11.14316 
1 1 1   10   32   16 o   51.652   3.9596   27.669   2.9584   29.172   7.4962   27.392   3.2197   51.447   7.2854   51.858   3.1043 -0.4113884 7.919181 
1 1 1   10   32   17 o   41.213   5.1378   20.178   2.6465   17.397   7.4111   20.585   2.8333   37.509   9.7795   44.917   3.1539 -7.407482 10.27551 
1 1 1   10   32   18 o   42.887   4.9954   19.073   3.3903   23.978   7.6231   17.864   3.7852   44.526   8.8747   41.247   4.5884 3.279167 9.990719 
1 1 1   10   32   19 o   54.105   4.0742   33.326   3.1148   29.060   7.6542   34.173   3.4100   50.381   7.5964   57.830   2.9483 -7.449108 8.148474 
1 1 1   10   32   20 o   25.669   5.9267   8.5336   3.1372   0.8371   10.116   9.3525   3.2999   22.570   10.259   28.768   5.9381 -6.197283 11.85340 
1 1 1   10   32   21 o   28.697   5.1150   11.856   2.6790   4.3000   7.1693   13.082   2.8882   22.159   9.3731   35.235   4.0985 -13.07630 10.23002 
1 1 1   10   32   22 o   33.246   4.9550   13.910   2.6545   11.377   5.8498   14.566   2.9789   29.300   9.0647   37.191   4.0048 -7.891033 9.909950 
1 1 1   10   32   23 f   32.011   5.4279   12.751   2.6948   12.795   7.0360   12.744   2.9173   29.493   10.000   34.529   4.2244 -5.036058 10.85581 
1 1 1   10   32   24 o   29.370   5.3396   12.684   2.9957   7.2396   7.2961   13.788   3.2854   23.257   9.6235   35.482   4.6296 -12.22465 10.67920 
1 1 1   10   33    0 o   24.645   9.9973   9.1538   7.7133   8.6072   11.344   9.6239   10.519   24.340   14.230   24.950   14.046 0.000000 0.000000 
1 1 1   10   33    1 o   37.021   7.9652   15.454   6.3043   15.371   7.9891   15.590   10.263   36.897   10.388   37.145   12.078 -0.2481651 15.93034 
1 1 1   10   33    2 o   71.214   3.2390   46.112   3.7751   61.839   8.7111   42.476   4.1889   77.555   5.6161   64.873   3.2285 12.68212 6.477927 
1 1 1   10   33    3 o   20.399   6.1453   1.2843   3.8782  -0.3488   8.1319   1.7651   4.4124   22.174   9.6897   18.625   7.5610 3.548857 12.29065 
1 1 1   10   33    4 o   53.352   4.8541   33.177   3.7389   25.192   8.3120   35.202   4.1864   47.728   9.0362   58.976   3.5492 -11.24863 9.708203 
1 1 1   10   33    5 o   33.534   6.2781   11.951   3.6624   13.122   8.2204   11.661   4.0908   34.100   10.783   32.969   6.4335 1.130951 12.55628 
1 1 1   10   33    6 o   74.707   3.2694   58.358   3.8248   54.862   8.6099   59.217   4.2691   72.767   5.9160   76.647   2.7849 -3.879250 6.538775 
1 1 1   10   33    7 o   94.870   2.7835   88.091   4.3811   97.742   9.5296   85.504   4.9334   97.626   4.8807   92.115   2.6778 5.510826 5.567039 
1 1 1   10   33    8 o   57.987   4.2365   35.314   4.3820   34.229   8.2490   35.740   5.1721   56.830   7.2576   59.144   4.3725 -2.313713 8.472935 
1 1 1   10   33    9 o   82.274   3.0769   70.494   4.0715   67.179   8.8788   71.377   4.5816   80.451   5.5181   84.097   2.7240 -3.645805 6.153841 
1 1 1   10   33   10 o   44.227   5.2576   23.058   3.1881   18.827   7.8699   23.888   3.4870   40.015   9.8799   48.438   3.5995 -8.422146 10.51517 
1 1 1   10   33   11 o   39.326   6.4654   21.734   3.3655   10.436   11.434   22.806   3.5215   31.398   12.382   47.254   3.7261 -15.85599 12.93086 
1 1 1   10   33   12 o   20.424   5.5610   3.5468   3.3307  -5.6372   7.6882   5.6688   3.6956   18.028   8.4503   22.821   7.2312 -4.792759 11.12199 
1 1 1   10   33   13 o   36.885   5.4425   19.901   3.1908   7.5161   7.6055   22.546   3.5151   26.865   10.220   46.905   3.7471 -20.03932 10.88497 
1 1 1   10   33   14 o   23.917   6.0761   5.2283   2.8502   7.7436   7.5959   4.8161   3.0749   26.836   10.212   20.998   6.5874 5.838116 12.15214 
1 1 1   10   33   15 o   40.522   5.3731   18.671   2.9104   18.444   7.8578   18.707   3.1332   38.380   10.099   42.663   3.6720 -4.283779 10.74628 
1 1 1   10   33   16 o   33.952   5.6338   14.645   2.8618   11.183   7.8546   15.175   3.0730   29.672   10.526   38.232   4.0189 -8.560431 11.26758 
1 1 1   10   33   17 o   33.929   5.7400   15.003   3.1282   10.771   8.0335   15.760   3.3963   29.071   10.612   38.786   4.3783 -9.714458 11.47997 
1 1 1   10   33   18 o   40.401   6.5354   19.283   2.7975   21.882   11.229   19.111   2.8885   37.738   12.633   43.065   3.3537 -5.326206 13.07071 
1 1 1   10   33   19 o   19.631   6.1532   2.1092   2.7611   2.5649   10.743   2.0770   2.8570   23.434   10.627   15.827   6.2052 7.606612 12.30643 
1 1 1   10   33   20 o   27.058   5.7568   8.4511   2.5716   9.5957   7.7553   8.3097   2.7258   26.804   10.284   27.313   5.1778 -0.5094814 11.51363 
1 1 1   10   33   21 o   32.858   5.1977   16.745   2.7269   7.0513   7.4416   18.248   2.9308   23.941   9.7856   41.775   3.5078 -17.83407 10.39534 
1 1 1   10   33   22 o   20.107   6.2592   2.3760   2.6740   7.6671   10.551   2.0128   2.7643   24.833   10.942   15.380   6.0811 9.453714 12.51849 
1 1 1   10   34    0 o   56.116   8.0116   35.933   7.8454   47.678   11.888   26.870   10.442   66.761   9.0222   45.471   13.242 0.000000 0.000000 
1 1 1   10   34    1 f   74.260   3.9398   57.119   5.8426   61.350   8.3518   53.064   8.1764   77.021   5.4217   71.499   5.7178 5.522179 7.879642 
1 1 1   10   34    2 o   22.601   6.2855   3.9754   3.8795   2.7372   7.5121   4.4257   4.5304   23.362   9.7219   21.840   7.9697 1.522329 12.57108 
1 1 1   10   34    3 o   57.885   3.9419   34.171   3.5883   35.754   8.2278   33.799   3.9875   58.050   7.0868   57.720   3.4542 0.3300743 7.883798 
1 1 1   10   34    4 o   81.884   3.0565   65.566   4.3039   74.818   8.9412   62.775   4.9102   85.020   5.2583   78.747   3.1177 6.273071 6.113082 
1 1 1   10   34    5 o   89.793   3.1270   74.763   5.2402  106.429   9.8129   62.130   6.1979  101.586   4.8299   78.000   3.9730 23.58585 6.253995 
1 1 1   10   34    6 o   29.229   5.9067   9.9172   3.1802   7.5609   7.5933   10.418   3.5021   27.376   10.264   31.081   5.8485 -3.705030 11.81342 
1 1 1   10   34    7 o   46.509   4.5798   21.131   3.7204   27.107   7.7028   19.313   4.2489   49.858   7.7247   43.161   4.9222 6.697765 9.159674 
1 1 1   10   34    8 o   41.524   5.5842   20.902   3.6205   16.238   7.8215   22.174   4.0844   36.664   10.264   46.383   4.4029 -9.719307 11.16845 
1 1 1   10   34    9 o   57.222   4.2571   38.781   3.4780   28.474   8.0843   41.122   3.8527   50.792   7.9582   63.651   3.0265 -12.85843 8.514228 
1 1 1   10   34   10 o   51.456   4.8882   33.268   3.2533   22.745   7.9097   35.411   3.5692   43.876   9.2974   59.035   3.0230 -15.15937 9.776453 
1 1 1   10   34   11 o   39.529   4.4956   13.471   3.0272   24.320   6.8517   10.839   3.3745   46.976   7.2928   32.083   5.2590 14.89289 8.991237 
1 1 1   10   34   12 o   35.815   6.2465   14.804   4.0557   16.222   7.9604   14.307   4.7132   35.876   10.457   35.755   6.8353 0.1214180 12.49297 
1 1 1   10   34   13 o   24.339   5.7960   6.9786   3.0968   2.5920   7.7659   7.8081   3.3769   22.399   9.6242   26.279   6.4616 -3.880028 11.59208 
1 1 1   10   34   14 o   26.893   6.2510   6.5461   3.1021   13.657   7.6161   5.1317   3.3966   32.349   10.394   21.437   6.9467 10.91231 12.50190 
1 1 1   10   34   15 o   21.339   5.7812   4.4107   2.7800   3.0800   7.6315   4.6143   2.9851   22.302   9.5600   20.376   6.5034 1.926016 11.56238 
1 1 1   10   34   16 f   32.141   5.9178   12.019   3.1660   13.116   7.9521   11.812   3.4513   31.108   10.631   33.173   5.2019 -2.065699 11.83567 
1 1 1   10   34   17 f   21.083   5.9011   3.7497   2.7331   6.4054   7.6213   3.3577   2.9279   24.227   9.9030   17.939   6.4205 6.288544 11.80220 
1 1 1   10   34   18 o   28.331   5.8549   8.9168   2.7245   12.080   7.5327   8.4406   2.9224   29.318   10.318   27.344   5.5372 1.974810 11.70979 
1 1 1   10   34   19 o   28.317   6.9093   6.0042   2.7504   21.831   10.621   4.8666   2.8475   36.184   12.287   20.450   6.3239 15.73413 13.81862 
1 1 1   10   34   20 o   20.119   5.6454   3.8266   2.5584   5.1390   7.2697   3.6411   2.7333   22.206   9.4180   18.033   6.2277 4.172640 11.29083 
1 1 1   10   34   21 o   15.602   5.1057   0.0753   2.5668  -0.4720   7.5152   0.1475   2.7310   18.403   8.5360   12.800   5.6044 5.602910 10.21138 
1 1 1   10   35    0 o   15.234   7.3744  -3.3705   6.7376  -2.0482   9.8925  -4.5146   9.2019   16.081   10.873   14.387   9.9653 0.000000 0.000000 
1 1 1   10   35    1 o   71.674   3.8207   53.804   5.4739   52.408   7.7932   55.164   7.6904   70.691   5.5122   72.658   5.2922 -1.967155 7.641443 
1 1 1   10   35    2 o   20.951   6.3535   0.1787   4.9337   4.7091   7.2397  -3.7496   6.7416   24.244   9.7493   17.658   8.1496 6.586113 12.70691 
1 1 1   10   35    3 o   53.139   3.8543   28.295   3.2058   31.799   7.5095   27.515   3.5450   54.315   6.9129   51.964   3.4110 2.350842 7.708680 
1 1 1   10   35    4 o   36.126   5.5839   16.494   3.3549   11.026   7.3320   17.942   3.7730   30.596   10.208   41.655   4.5289 -11.05933 11.16780 
1 1 1   10   35    5 o   28.990   6.1403   9.5726   3.4661   9.1544   7.4512   9.6881   3.9156   28.514   10.239   29.465   6.7809 -0.9511032 12.28066 
1 1 1   10   35    6 o   26.546   5.8546   8.6698   3.5561   2.6623   7.4128   10.466   4.0530   22.518   9.5284   30.574   6.8056 -8.056087 11.70921 
1 1 1   10   35    7 f   40.425   5.4885   19.651   3.5738   16.211   7.4651   20.674   4.0705   36.259   9.9832   44.591   4.5643 -8.332283 10.97708 
1 1 1   10   35    8 o   32.178   5.7916   12.928   3.5112   8.8446   7.4578   14.091   3.9799   27.861   10.220   36.495   5.4526 -8.633774 11.58326 
1 1 1   10   35    9 o   36.914   5.6654   15.711   3.2690   15.336   7.7227   15.793   3.6083   34.918   10.339   38.910   4.6367 -3.991489 11.33074 
1 1 1   10   35   10 o   37.906   6.5695   15.873   3.3318   19.516   10.685   15.481   3.5066   37.336   12.324   38.477   4.5568 -1.141491 13.13906 
1 1 1   10   35   11 o   56.647   4.0919   34.595   3.4560   34.551   8.2813   34.605   3.8029   55.203   7.5007   58.091   3.2733 -2.887390 8.183863 
1 1 1   10   35   12 o   29.347   6.0419   9.8542   3.0564   10.838   7.9988   9.6860   3.3073   29.180   10.595   29.513   5.8101 -0.3338032 12.08389 
1 1 1   10   35   13 o   64.391   3.4246   39.870   3.1463   50.275   8.4668   38.203   3.3889   67.574   6.2648   61.207   2.7684 6.366539 6.849247 
1 1 1   10   35   14 o   40.448   5.4366   19.555   3.0048   18.724   7.8451   19.698   3.2529   37.358   10.211   43.537   3.7357 -6.178913 10.87317 
1 1 1   10   35   15 o   22.237   5.7883   5.0996   2.6578   5.9902   7.3364   4.9651   2.8515   23.698   9.7063   20.776   6.3090 2.922781 11.57657 
1 1 1   10   35   16 o   19.396   5.5382   3.5067   3.0624  -0.7813   7.3774   4.3995   3.3662   18.972   8.6607   19.820   6.9048 -0.8485832 11.07631 
1 1 1   10   35   17 f   29.225   5.8958   7.2419   2.6099   18.479   7.5939   5.7368   2.7792   36.268   10.101   22.181   6.0844 14.08719 11.79160 
1 1 1   10   35   18 o   28.794   5.9187   11.234   2.8419   7.7567   10.462   11.511   2.9530   24.925   10.940   32.663   4.5204 -7.738194 11.83749 
1 1 1   10   35   19 o   17.100   5.6798   0.6824   2.6075  -1.2892   10.954   0.8008   2.6847   20.664   9.8079   13.536   5.7312 7.128767 11.35964 
1 1 1   10   36    0 o   21.665   9.0714   7.5417   6.7358   5.6490   10.142   9.0356   9.0100   20.408   12.692   22.922   12.964 0.000000 0.000000 
1 1 1   10   36    1 o   24.068   6.6895   5.3245   4.7239   6.6649   6.9629   4.1813   6.4301   25.436   9.7485   22.699   9.1632 2.737619 13.37899 
1 1 1   10   36    2 o   56.250   4.5536   34.242   5.0792   34.161   7.6739   34.305   6.7757   55.901   6.8638   56.599   5.9857 -0.6984863 9.107194 
1 1 1   10   36    3 o   38.876   5.1492   15.179   2.8826   19.877   7.4808   14.360   3.1238   40.510   9.4058   37.243   4.1939 3.266624 10.29845 
1 1 1   10   36    4 o   25.058   6.1539   5.5936   2.9994   10.504   7.4018   4.6289   3.2809   29.414   10.240   20.702   6.8287 8.712721 12.30782 
1 1 1   10   36    5 o   66.345   3.2993   39.779   3.5818   58.064   8.3702   35.679   3.9630   73.673   5.6806   59.017   3.3575 14.65598 6.598629 
1 1 1   10   36    6 o   39.636   5.1822   15.544   3.1764   22.175   7.6189   14.149   3.4946   42.595   9.2045   36.677   4.7640 5.918358 10.36430 
1 1 1   10   36    7 o   27.272   6.2615   7.7725   3.2582   11.514   7.5969   6.9292   3.6067   30.021   10.381   24.523   7.0039 5.498791 12.52293 
1 1 1   10   36    8 o   25.901   6.1220   8.2107   3.5888   4.8729   7.7880   9.1106   4.0437   23.845   9.9092   27.958   7.1919 -4.113413 12.24402 
1 1 1   10   36    9 o   21.513   5.9720   4.7017   3.2943  -6.8678   10.852   5.8761   3.4574   20.360   9.7065   22.666   6.9601 -2.305931 11.94395 
1 1 1   10   36   10 f   25.583   5.9586   7.8718   3.1630   5.5914   7.8320   8.3162   3.4574   24.245   9.9960   26.920   6.4883 -2.674822 11.91717 
1 1 1   10   36   11 o   26.686   5.9213   8.9247   3.1900   6.3489   7.8596   9.4328   3.4905   24.634   10.061   28.739   6.2474 -4.104916 11.84266 
1 1 1   10   36   12 o   26.411   5.7487   8.3102   2.7328   7.9170   7.5396   8.3697   2.9321   25.538   10.060   27.285   5.5660 -1.747047 11.49734 
1 1 1   10   36   13 o   37.864   5.3383   15.784   2.9211   19.403   7.4994   15.137   3.1716   37.874   9.8204   37.854   4.1893 0.2034378E-01 10.67666 
1 1 1   10   36   14 o   15.183   4.8511  -0.0529   2.7437  -8.5596   7.3385   1.3294   2.9582   15.454   7.5080   14.913   6.1451 0.5401316 9.702169 
1 1 1   10   36   15 o   22.448   6.0531   4.8998   3.0234   8.9489   7.3702   4.0805   3.3152   25.751   9.9928   19.146   6.8340 6.605597 12.10616 
1 1 1   10   36   16 o   17.711   5.7070   1.4452   2.7518  -2.5489   10.615   1.7330   2.8492   20.313   9.6477   15.109   6.0994 5.204144 11.41404 
1 1 1   10   36   17 o   29.822   7.1094   5.7169   3.4040   30.649   11.127   3.1424   3.5754   41.927   12.409   17.717   6.9424 24.21056 14.21884 
1 1 1   10   37    0 o   27.364   10.107   14.055   7.1708   15.539   10.417   12.719   9.8861   28.750   14.615   25.978   13.963 0.000000 0.000000 
1 1 1   10   37    1 o   23.941   6.5611   5.5741   4.7521   1.3390   7.0195   9.1571   6.4566   20.543   8.9897   27.340   9.5591 -6.796825 13.12219 
1 1 1   10   37    2 o   53.831   4.6991   32.064   5.0419   33.207   7.4887   31.116   6.8188   54.527   6.8670   53.136   6.4164 1.390640 9.398198 
1 1 1   10   37    3 o   40.307   6.0956   19.802   4.7260   19.085   7.2404   20.334   6.2381   38.978   9.3861   41.636   7.7800 -2.657135 12.19129 
1 1 1   10   37    4 o   39.930   5.6677   16.824   4.2792   26.644   7.6123   12.287   5.1741   47.934   7.9404   31.927   8.0896 16.00693 11.33541 
1 1 1   10   37    5 o   22.117   6.7161   2.8206   5.4404   5.1576   7.2505  -0.1904   8.2299   23.544   9.6473   20.689   9.3464 2.855339 13.43223 
1 1 1   10   37    6 o   14.229   4.7796  -2.2498   2.8342  -7.6370   7.2716  -1.2848   3.0776   15.992   7.7005   12.465   5.6638 3.526951 9.559103 
1 1 1   10   37    7 o   20.880   5.8240   3.8584   2.8515   4.7920   7.3032   3.6904   3.0973   23.053   9.5889   18.708   6.6129 4.344797 11.64808 
1 1 1   10   37    8 o   14.333   4.7595  -2.1001   2.9889  -7.0113   6.7351  -0.8957   3.3353   15.380   7.4071   13.287   5.9789 2.093608 9.519015 
1 1 1   10   37    9 o   20.725   5.3148   4.9362   2.7137   0.5101   6.6680   5.8147   2.9708   19.091   8.5264   22.359   6.3473 -3.267590 10.62955 
1 1 1   10   37   10 o   18.477   5.5472   2.2198   2.7124   2.6490   7.2239   2.1493   2.9266   20.966   9.1476   15.988   6.2775 4.978081 11.09441 
1 1 1   10   37   11 o   31.741   5.3984   13.960   2.9020   8.6065   7.2659   14.976   3.1655   25.847   9.9441   37.634   4.2056 -11.78752 10.79682 
1 1 1   10   37   12 o   36.048   5.2643   16.821   2.9124   13.645   6.7607   17.544   3.2272   31.295   9.7576   40.801   3.9547 -9.506403 10.52860 
1 1 1   10   37   13 o   43.409   6.3454   18.429   2.9427   34.736   11.363   17.257   3.0466   46.366   12.119   40.451   3.7658 5.915508 12.69078 
1 1 1   10   37   14 o   30.635   6.3123   12.479   3.2201   11.990   10.954   12.525   3.3689   27.462   11.600   33.807   4.9826 -6.344879 12.62453 
1 1 1   10   37   15 o   25.187   6.7316   6.3243   2.8083   15.654   11.139   5.6911   2.9021   28.731   11.890   21.643   6.3157 7.088005 13.46323 
1 1 1   10   38    0 o   29.507   9.9016   16.378   6.7410   14.458   10.263   17.835   8.9397   26.795   14.277   32.219   13.724 0.000000 0.000000 
1 1 1   10   38    1 o   41.716   5.9625   21.687   4.8674   18.374   7.0500   24.705   6.7285   37.387   9.4248   46.046   7.3063 -8.658779 11.92508 
1 1 1   10   38    2 o   23.556   6.5863   6.2544   4.6045   5.6918   6.9358   6.6978   6.1570   23.241   9.4647   23.871   9.1617 -0.6295452 13.17260 
1 1 1   10   38    3 o   20.877   6.1912   3.5104   4.2993   4.1253   6.7310   3.0867   5.5876   21.770   9.1390   19.985   8.3549 1.784300 12.38244 
1 1 1   10   38    4 o   32.870   7.3398   15.695   5.5724   17.951   7.1795   12.278   8.8374   36.538   9.6715   29.201   11.043 7.336941 14.67958 
1 1 1   10   38    5 o   19.887   6.0868   2.2724   4.4357   1.5492   6.8310   2.7996   5.8328   19.877   8.7754   19.898   8.4374 -0.2031517E-01 12.17362 
1 1 1   10   38    6 o   22.182   6.2088   5.1392   4.2839   1.4640   6.8937   7.4511   5.4677   19.868   8.7879   24.495   8.7733 -4.627066 12.41764 
1 1 1   10   38    7 o   27.783   6.6247   9.9539   4.2138   11.558   7.1862   9.1133   5.2019   28.880   10.086   26.686   8.5919 2.193716 13.24947 
1 1 1   10   38    8 o   16.325   5.5734  -5.9417   4.3606  -0.7603   8.9077  -7.5747   5.0008   20.259   9.3571   12.390   6.0579 7.869258 11.14686 
1 1 1   10   38    9 o   22.253   6.7101   4.8904   4.6064   3.7971   10.692   5.1396   5.1045   23.183   10.540   21.322   8.3074 1.861156 13.42015 
1 1 1   10   38   10 o   31.230   6.6546   15.202   4.6196   8.7478   11.018   16.579   5.0885   25.566   11.225   36.894   7.1512 -11.32804 13.30918 
1 1 1   10   38   11 o   23.523   7.0571   4.8289   4.4710   12.796   10.986   3.2475   4.8947   27.958   11.703   19.089   7.8895 8.868643 14.11413 
1 1 1   10   38   12 o   24.709   6.3324   9.0649   4.4052  -1.9331   11.293   11.039   4.7842   20.523   9.8122   28.896   8.0073 -8.372787 12.66474 
1 1 1   10   39    0 o   15.262   7.2716  -0.6709   6.3696  -6.9957   9.6687   4.1789   8.4665   13.100   9.3233   17.423   11.162 0.000000 0.000000 
1 1 1   10   39    1 o   18.120   5.7845   0.0888   4.4799  -0.5445   6.3972   0.6983   6.2757   17.793   8.1061   18.446   8.2542 -0.6536999 11.56896 
1 1 1   10   39    2 o   29.699   5.9125   11.649   4.4687   2.4647   6.5492   19.650   6.1128   19.890   8.6939   39.508   8.0156 -19.61719 11.82510 
1 1 1   10   39    3 o   24.527   7.1104   6.9462   5.3769   4.2216   6.6956   11.894   9.0228   21.244   9.0254   27.810   10.990 -6.566107 14.22072 
1 1 1   10   39    4 o   19.676   5.9911   2.7736   4.2587   3.9435   6.3212   1.8012   5.7628   20.742   8.7888   18.610   8.1445 2.132027 11.98230 
1 1 1   10   39    5 o   21.051   6.3911   3.8479   4.9647  -5.7193   10.801   6.4109   5.5903   19.359   9.3371   22.743   8.7296 -3.384659 12.78229 
1 1 1   10   39    6 o   19.974   6.3591   2.0275   4.7723  -1.0928   10.660   2.8097   5.3370   20.890   9.8256   19.057   8.0754 1.833237 12.71826 
1 1 1   10   39    7 o   19.298   8.0834   0.0000   0.0000  ?   ?    3.2175   5.2464  ?   ?    19.298   8.0834      ?      ? 
1 1 1   10   39    8 o   28.021   7.4564   9.9324   4.6582   19.357   10.992   7.8696   5.1428   31.851   12.237   24.191   8.5241 7.660299 14.91289 
1 1 1   10   39    9 o   21.691   6.5685   5.4040   4.4651   4.6003   10.749   5.5716   4.9086   22.316   10.296   21.066   8.1591 1.249483 13.13709 
1 1 1   10   40    0 o   17.830   11.626   5.1214   9.7582   5.1214   9.7582  ?   ?    17.830   11.626  ?   ?  0.000000 0.000000 
1 1 1   10   40    1 o   26.791   7.3953   9.8597   5.1197   18.551   10.155   6.8976   5.9283   30.973   11.801   22.609   8.9162 8.364611 14.79069 
1 1 1   11    0    0 -  200.936   4.5280  404.981   18.148  397.553   25.214  412.964   26.141  199.026   6.3485  202.846   6.4580 0.000000 0.000000 
1 1 1   11    0    1 o  499.641   7.6269  2508.27   76.135  2511.44  107.816  2505.11  107.528  499.955   10.794  499.327   10.778 0.000000 0.000000 
1 1 1   11    0    2 o  178.088   2.8797  317.794   10.245  317.970   14.510  317.619   14.467  178.137   4.0775  178.039   4.0676 0.000000 0.000000 
1 1 1   11    0    3 f  244.990   3.8158  600.949   18.662  615.308   27.036  587.880   25.792  247.780   5.4615  242.199   5.3303 0.000000 0.000000 
1 1 1   11    0    4 o   50.529   2.4733   25.937   2.4632   25.552   3.6501   26.259   3.3376   50.140   3.6795   50.918   3.3060 0.000000 0.000000 
1 1 1   11    0    5 o  465.393   8.7098  2181.98   76.515  2162.66  131.409  2191.90   94.114  463.426   14.207  467.359   10.079 0.000000 0.000000 
1 1 1   11    0    6 o  418.293   6.3912  1754.74   53.409  1765.44   76.018  1744.31   75.056  419.551   9.0689  417.036   9.0081 0.000000 0.000000 
1 1 1   11    0    7 o  360.817   6.7716  1310.77   46.251  1319.41   57.085  1294.27   78.910  362.776   7.8761  358.859   11.017 0.000000 0.000000 
1 1 1   11    0    8 o  114.779   2.1962  132.046   5.0310  132.270   7.2275  131.836   7.0075  114.869   3.1512  114.688   3.0598 0.000000 0.000000 
1 1 1   11    0    9 o   66.398   2.2451   44.260   2.9547   45.843   4.4126   42.974   3.9783   67.462   3.2871   65.335   3.0589 0.000000 0.000000 
1 1 1   11    0   10 o  142.856   3.0984  207.379   8.4557  214.442   10.633  195.228   13.947  146.287   3.6392  139.426   5.0156 0.000000 0.000000 
1 1 1   11    0   11 o  183.006   3.0158  335.534   11.024  330.739   15.515  340.422   15.667  181.682   4.2751  184.329   4.2548 0.000000 0.000000 
1 1 1   11    0   12 o  148.610   3.1919  220.416   8.8994  224.835   15.571  218.272   10.845  149.635   5.2168  147.585   3.6793 0.000000 0.000000 
1 1 1   11    0   13 o  351.103   5.4075  1235.80   37.932  1233.05   53.620  1238.55   53.668  350.711   7.6526  351.494   7.6423 0.000000 0.000000 
1 1 1   11    0   14 o  287.959   4.4858  830.953   25.804  820.585   36.192  841.672   36.800  286.131   6.3313  289.787   6.3563 0.000000 0.000000 
1 1 1   11    0   15 o  175.701   2.9669  309.408   10.411  302.836   14.727  315.972   14.719  173.829   4.2418  177.573   4.1494 0.000000 0.000000 
1 1 1   11    0   16 o  563.223   8.6047  3189.50   96.807  3149.32  135.265  3231.68  138.606  559.601   12.098  566.844   12.239 0.000000 0.000000 
1 1 1   11    0   17 o  381.722   5.8700  1461.55   44.736  1493.07   64.724  1432.71   61.902  385.648   8.4005  377.797   8.2011 0.000000 0.000000 
1 1 1   11    0   18 o   31.853   5.6921   11.633   3.1345   15.531   4.8521   8.8406   4.1063   37.544   7.2145   26.161   8.8063 0.000000 0.000000 
1 1 1   11    0   19 o   96.464   2.3224   93.585   4.4325   92.174   6.6833   94.694   5.9224   95.786   3.4988   97.143   3.0549 0.000000 0.000000 
1 1 1   11    0   20 o  251.631   3.9707  634.743   19.950  617.713   27.652  653.230   28.811  248.115   5.5787  255.148   5.6520 0.000000 0.000000 
1 1 1   11    0   21 o  129.859   2.9302  167.890   7.3157  164.031   9.1411  174.765   12.201  127.865   3.5807  131.852   4.6393 0.000000 0.000000 
1 1 1   11    0   22 o   60.247   3.0645   37.035   3.6368   38.441   4.9747   35.420   5.3299   61.557   4.0772   58.937   4.5761 0.000000 0.000000 
1 1 1   11    0   23 o   77.548   3.3759   61.310   4.1779   60.320   9.1763   61.569   4.6925   76.836   6.0448   78.261   3.0076 0.000000 0.000000 
1 1 1   11    0   24 o  127.207   2.4487  162.479   6.2059  160.788   9.0566  163.977   8.5207  126.565   3.5842  127.849   3.3374 0.000000 0.000000 
1 1 1   11    0   25 o   96.652   2.8225   92.848   5.2791   89.164   6.6517   99.117   8.6775   94.155   3.5433   99.149   4.3946 0.000000 0.000000 
1 1 1   11    0   26 o  133.409   3.0704  175.324   7.6926  168.529   9.3257  189.792   13.608  129.553   3.6054  137.265   4.9710 0.000000 0.000000 
1 1 1   11    0   27 o   40.603   4.3967   18.468   3.0387   14.937   4.8812   20.702   3.8828   36.406   7.6067   44.800   4.4117 0.000000 0.000000 
1 1 1   11    0   28 o   61.121   2.7521   37.883   3.2844   38.036   5.1129   37.775   4.2856   61.148   4.2215   61.093   3.5320 0.000000 0.000000 
1 1 1   11    0   29 o   30.414   5.6564   12.025   2.9742   7.7855   4.8420   14.593   3.7690   23.130   10.122   37.698   5.0519 0.000000 0.000000 
1 1 1   11    0   30 f   48.976   4.4440   20.979   3.6918   32.830   8.2491   18.011   4.1282   56.551   7.2695   41.401   5.1139 0.000000 0.000000 
1 1 1   11    0   31 o  157.904   2.8119  250.951   8.8642  247.593   12.662  254.178   12.414  156.850   4.0422  158.958   3.9099 0.000000 0.000000 
1 1 1   11    0   32 o  111.327   2.9693  124.834   6.3574  123.658   7.9851  126.869   10.506  110.763   3.6130  111.891   4.7130 0.000000 0.000000 
1 1 1   11    0   33 o   44.707   3.6089   21.409   3.0285   17.902   4.7213   23.861   3.9475   41.288   5.8980   48.127   4.1606 0.000000 0.000000 
1 1 1   11    0   34 o   67.853   3.7590   47.636   5.0264   48.107   7.3922   47.231   6.8550   68.089   5.4982   67.617   5.1274 0.000000 0.000000 
1 1 1   11    0   35 o   45.006   3.9291   21.066   3.3405   19.433   4.1693   23.993   5.5825   42.827   4.9819   47.184   6.0773 0.000000 0.000000 
1 1 1   11    0   36 o   12.018   5.6510  -0.8558   3.2195  -2.1812   3.9304   1.8468   5.6126   9.4565   6.5377   14.580   9.2192 0.000000 0.000000 
1 1 1   11    0   37 o   55.623   7.3658   34.525   7.9677   34.525   7.9677  ?   ?    55.623   7.3658  ?   ?  0.000000 0.000000 
1 1 1   11    0   38 o   24.107   12.414   10.807   7.5712   10.807   7.5712  ?   ?    24.107   12.414  ?   ?  0.000000 0.000000 
1 1 1   11    1    0 o  123.986   2.2272  154.078   5.5145  155.638   7.7817  152.504   7.8158  124.620   3.1265  123.352   3.1727 0.000000 0.000000 
1 1 1   11    1    1 o  408.822   4.4080  1674.14   36.026  1704.61   51.868  1645.74   50.076  412.406   6.2885  405.238   6.1786 7.167389 8.815912 
1 1 1   11    1    2 o  229.670   2.5362  527.225   11.639  513.831   16.055  542.063   16.899  226.601   3.5425  232.740   3.6304 -6.138092 5.072384 
1 1 1   11    1    3 o  379.798   4.1008  1443.99   31.135  1417.43   43.223  1472.63   44.886  376.177   5.7450  383.420   5.8534 -7.242981 8.201694 
1 1 1   11    1    4 o  130.488   1.7536  170.760   4.5438  166.399   6.7981  174.281   6.1089  128.975   2.6354  132.000   2.3140 -3.024185 3.507140 
1 1 1   11    1    5 o  329.175   4.1209  1084.91   27.127  1095.35   38.716  1074.85   38.020  330.728   5.8531  327.622   5.8024 3.106018 8.241782 
1 1 1   11    1    6 o  322.274   4.2758  1043.19   26.106  1049.96   32.184  1030.17   44.638  323.880   4.9686  320.668   6.9601 3.212128 8.551617 
1 1 1   11    1    7 o  443.695   4.7792  1971.60   42.404  1991.35   60.556  1952.60   59.399  445.871   6.7907  441.520   6.7267 4.351563 9.558325 
1 1 1   11    1    8 o  173.162   2.3067  299.834   7.9861  294.923   11.128  305.051   11.468  171.701   3.2404  174.623   3.2837 -2.922318 4.613358 
1 1 1   11    1    9 o  200.422   2.7761  403.170   10.535  405.879   12.980  397.940   18.034  201.428   3.2220  199.415   4.5218 2.013901 5.552288 
1 1 1   11    1   10 o  210.275   2.7474  442.330   11.553  439.209   16.212  445.551   16.468  209.522   3.8689  211.029   3.9017 -1.506546 5.494729 
1 1 1   11    1   11 o  389.116   4.5429  1519.86   35.131  1483.12   52.374  1549.92   47.368  384.796   6.8055  393.437   6.0197 -8.641235 9.085783 
1 1 1   11    1   12 o  263.178   3.1442  689.919   16.292  675.479   21.147  711.007   25.555  259.821   4.0696  266.534   4.7940 -6.713867 6.288384 
1 1 1   11    1   13 f  268.667   2.9645  722.279   15.929  720.664   22.470  723.909   22.585  268.366   4.1865  268.969   4.1985 -0.6030884 5.929068 
1 1 1   11    1   14 o  202.768   2.3377  410.076   9.4586  393.784   12.862  429.264   13.958  198.397   3.2414  207.138   3.3694 -8.741516 4.675398 
1 1 1   11    1   15 o  171.296   2.2200  291.383   7.4780  305.214   11.818  282.147   9.6572  174.654   3.3832  167.938   2.8752 6.716263 4.439927 
1 1 1   11    1   16 o  111.829   1.8011  125.083   4.0101  125.350   5.9638  124.863   5.4176  111.936   2.6639  111.723   2.4246 0.2137604 3.602113 
1 1 1   11    1   17 o  192.223   2.4063  370.329   9.1859  374.403   12.320  365.228   13.785  193.425   3.1846  191.021   3.6082 2.404480 4.812621 
1 1 1   11    1   18 o  248.630   3.0018  617.600   14.725  627.807   22.863  610.366   19.248  250.353   4.5661  246.906   3.8979 3.446487 6.003550 
1 1 1   11    1   19 o  136.986   1.7891  187.574   4.8974  192.424   7.1073  183.189   6.7580  138.669   2.5627  135.303   2.4973 3.365982 3.578274 
1 1 1   11    1   20 o  103.669   1.7041  107.790   3.5215  104.135   5.1426  111.016   4.8323  102.007   2.5207  105.330   2.2939 -3.323090 3.408207 
1 1 1   11    1   21 o  220.113   2.6817  486.352   11.725  493.030   15.749  478.048   17.561  221.840   3.5497  218.387   4.0207 3.453140 5.363413 
1 1 1   11    1   22 o  104.088   1.6241  108.440   3.3808  108.052   4.7916  108.825   4.7709  103.902   2.3058  104.273   2.2877 -0.3715439 3.248148 
1 1 1   11    1   23 o  144.488   2.1123  208.953   6.1007  204.668   8.4566  213.602   8.8095  142.947   2.9580  146.029   3.0163 -3.081696 4.224668 
1 1 1   11    1   24 o  101.855   1.6269  103.839   3.3135  102.813   4.6330  104.914   4.7408  101.341   2.2858  102.370   2.3155 -1.028625 3.253709 
1 1 1   11    1   25 o  161.793   2.1273  263.082   6.8365  269.034   9.2059  255.762   10.208  163.862   2.8090  159.724   3.1956 4.138626 4.254694 
1 1 1   11    1   26 o   53.263   2.2443   28.545   2.3468   28.972   3.0537   27.928   3.6679   53.766   2.8398   52.760   3.4760 1.005863 4.488557 
1 1 1   11    1   27 o   67.452   1.8113   44.998   2.4171   36.622   3.2392   55.522   3.6308   60.454   2.6791   74.450   2.4384 -13.99571 3.622618 
1 1 1   11    1   28 o  128.878   1.8911  166.409   4.8392  165.719   6.4602  167.291   7.3048  128.592   2.5119  129.163   2.8277 -0.5711975 3.782288 
1 1 1   11    1   29 o   87.184   1.7014   76.060   2.9645   79.271   4.2933   73.135   4.0983   88.939   2.4136   85.428   2.3987 3.510612 3.402845 
1 1 1   11    1   30 o   67.885   2.0091   45.446   2.6886   50.918   4.2564   41.814   3.4680   71.212   2.9886   64.558   2.6860 6.653984 4.018205 
1 1 1   11    1   31 o   33.363   3.2082   10.902   2.0273   15.594   3.2273   7.8432   2.6056   39.310   4.1048   27.416   4.9316 11.89461 6.416414 
1 1 1   11    1   32 o  110.444   2.3304  123.802   4.9893  119.349   8.0425  126.588   6.3613  108.706   3.6992  112.183   2.8353 -3.477173 4.660782 
1 1 1   11    1   33 o   53.119   2.0977   28.434   2.2277   29.611   3.1919   27.315   3.1104   54.194   2.9449   52.044   2.9883 2.150047 4.195491 
1 1 1   11    1   34 o   90.121   1.8408   80.539   3.1901   86.805   5.3858   77.153   3.9595   92.684   2.9055   87.559   2.2610 5.125458 3.681580 
1 1 1   11    1   35 o   51.027   2.5184   26.591   2.5684   27.669   3.6293   25.510   3.6352   52.086   3.4840   49.968   3.6375 2.118065 5.036866 
1 1 1   11    1   36 o   18.263   4.7654   3.1138   2.3017   2.8730   3.2490   3.3565   3.2613   17.889   6.7126   18.638   6.7657 -0.7490044 9.530705 
1 1 1   11    1   37 o   27.452   6.2769   9.6203   3.9964   5.7257   7.6608   11.076   4.6842   24.355   9.9374   30.550   7.6710 -6.195847 12.55371 
1 1 1   11    1   38 o   32.824   7.1261   14.957   5.4168   9.8221   7.6991   19.990   7.6224   27.143   10.295   38.505   9.8560 -11.36259 14.25220 
1 1 1   11    2    0 o  195.277   3.1102  382.062   12.132  379.258   16.988  384.981   17.331  194.547   4.3708  196.007   4.4260 0.000000 0.000000 
1 1 1   11    2    1 o  448.308   4.8282  2014.84   43.290  2007.90   61.014  2021.87   61.431  447.533   6.8167  449.083   6.8396 -1.550354 9.656492 
1 1 1   11    2    2 o  497.044   5.3481  2477.14   53.153  2509.34   76.133  2446.52   74.242  500.186   7.6104  493.903   7.5159 6.282928 10.69611 
1 1 1   11    2    3 o  208.830   2.5119  436.372   10.385  436.295   15.852  436.429   13.747  208.805   3.7958  208.855   3.2910 -0.4989624E-01 5.023819 
1 1 1   11    2    4 o  134.268   1.8957  180.124   5.0870  175.075   7.0303  185.672   7.3698  132.295   2.6571  136.240   2.7047 -3.944443 3.791492 
1 1 1   11    2    5 o  419.947   5.5533  1764.05   43.849  1756.62   53.504  1779.24   76.523  418.779   6.3881  421.115   9.0858 -2.335785 11.10670 
1 1 1   11    2    6 o  192.444   2.3473  371.508   8.9759  380.095   12.106  361.023   13.377  194.925   3.1052  189.962   3.5210 4.963226 4.694620 
1 1 1   11    2    7 o  176.069   2.0322  310.050   7.1557  313.380   10.203  306.828   10.038  176.999   2.8824  175.139   2.8657 1.859863 4.064494 
1 1 1   11    2    8 o  502.350   5.4060  2528.81   54.313  2535.93   77.057  2521.78   76.566  503.050   7.6590  501.649   7.6314 1.401245 10.81197 
1 1 1   11    2    9 o  238.790   3.0659  570.227   14.635  560.470   20.313  580.758   21.103  236.669   4.2914  240.911   4.3797 -4.242340 6.131737 
1 1 1   11    2   10 o  219.970   3.0160  485.505   12.549  479.987   21.534  488.343   15.442  218.999   4.9166  220.941   3.4947 -1.941101 6.032031 
1 1 1   11    2   11 o  158.702   2.0595  250.173   6.4261  261.314   10.156  242.735   8.2985  161.623   3.1420  155.780   2.6635 5.843719 4.119018 
1 1 1   11    2   12 o  106.234   1.6389  112.698   3.4763  109.929   4.7580  115.868   5.0913  104.837   2.2692  107.631   2.3652 -2.793449 3.277712 
1 1 1   11    2   13 o  421.881   4.9243  1781.98   41.091  1776.04   54.191  1790.02   63.028  421.109   6.4343  422.652   7.4562 -1.543396 9.848660 
1 1 1   11    2   14 o  256.644   2.8552  658.374   14.642  642.857   20.194  675.575   21.261  253.461   3.9836  259.827   4.0914 -6.365219 5.710383 
1 1 1   11    2   15 o  167.501   2.1945  281.441   7.3051  273.700   10.881  287.794   9.8566  165.394   3.2894  169.609   2.9057 -4.214996 4.389004 
1 1 1   11    2   16 o  186.471   2.3830  348.686   8.8083  353.712   11.749  342.234   13.311  188.018   3.1244  184.924   3.5989 3.093658 4.765933 
1 1 1   11    2   17 o  119.546   1.7355  142.606   4.1435  150.164   6.0576  135.961   5.6803  122.514   2.4722  116.577   2.4363 5.936905 3.470900 
1 1 1   11    2   18 o  283.494   3.1229  804.947   17.706  804.709   25.060  805.184   25.022  283.451   4.4205  283.536   4.4125 -0.8438110E-01 6.245808 
1 1 1   11    2   19 o  145.671   1.9723  212.239   5.6912  213.384   8.6800  211.375   7.5375  146.007   2.9725  145.335   2.5931 0.6724854 3.944604 
1 1 1   11    2   20 o  191.934   2.2198  368.733   8.5188  373.289   12.215  364.418   11.887  193.086   3.1631  190.782   3.1152 2.304230 4.439558 
1 1 1   11    2   21 o  155.957   2.0368  243.939   6.3233  248.124   8.5790  238.961   9.3565  157.434   2.7246  154.480   3.0284 2.953979 4.073661 
1 1 1   11    2   22 o  207.215   2.3660  430.190   9.8051  431.332   13.917  429.065   13.817  207.487   3.3536  206.943   3.3383 0.5442352 4.731954 
1 1 1   11    2   23 f   91.643   1.7308   83.683   3.1077   82.166   3.9938   86.013   4.9479   90.605   2.2040   92.682   2.6693 -2.077255 3.461567 
1 1 1   11    2   24 o  117.766   1.8110  138.466   4.2176  136.194   5.5419  141.593   6.5016  116.633   2.3758  118.899   2.7341 -2.266228 3.622081 
1 1 1   11    2   25 o   99.899   1.6430   99.834   3.2774  101.586   4.7907   98.293   4.4933  100.719   2.3783   99.079   2.2676 1.639565 3.286020 
1 1 1   11    2   26 o  123.006   1.9983  151.611   4.9154  147.890   6.9033  155.438   7.0005  121.474   2.8415  124.538   2.8106 -3.064240 3.996665 
1 1 1   11    2   27 o  103.565   1.7605  106.502   3.5991  113.133   5.6271  101.912   4.6820  106.257   2.6479  100.873   2.3207 5.383820 3.520937 
1 1 1   11    2   28 o   59.654   2.1805   35.564   2.5768   34.726   3.3989   36.696   3.9515   58.843   2.8881   60.465   3.2676 -1.622154 4.360991 
1 1 1   11    2   29 o   59.739   2.0246   35.978   2.4039   40.201   3.3782   31.646   3.4214   63.320   2.6676   56.158   3.0462 7.161797 4.049110 
1 1 1   11    2   30 o   76.899   1.9347   58.714   2.9438   63.466   4.5718   55.348   3.8476   79.516   2.8748   74.282   2.5899 5.233467 3.869320 
1 1 1   11    2   31 o  120.613   1.9135  146.601   4.5799  150.831   6.1578  141.365   6.8515  122.601   2.5113  118.626   2.8879 3.975243 3.827074 
1 1 1   11    2   32 o   57.428   2.2594   31.589   2.5083   22.373   3.2030   46.201   4.0332   47.102   3.4001   67.753   2.9764 -20.65089 4.518792 
1 1 1   11    2   33 o   32.452   4.7124   9.6143   2.3659   14.004   5.8281   8.7481   2.5889   35.601   8.3255   29.303   4.4174 6.297640 9.424832 
1 1 1   11    2   34 o   55.185   2.6908   31.830   2.4697   29.504   5.1141   32.537   2.8203   53.550   4.7751   56.820   2.4818 -3.270222 5.381508 
1 1 1   11    2   35 o   62.657   2.2883   40.052   2.8566   36.275   4.0553   43.771   4.0245   59.662   3.3985   65.652   3.0650 -5.989883 4.576521 
1 1 1   11    2   36 o   26.000   4.5232   7.5768   2.3640   5.8361   3.2989   9.4141   3.3893   22.833   6.7565   29.168   6.0155 -6.335196 9.046332 
1 1 1   11    2   37 o   58.552   4.0460   35.714   3.5206   39.218   8.6775   35.024   3.8519   58.718   7.3891   58.386   3.2986 0.3316765 8.091962 
1 1 1   11    2   38 o   37.505   7.0712   18.982   5.4026   22.221   8.1084   16.396   7.2451   40.426   10.057   34.585   9.9427 5.841148 14.14242 
1 1 1   11    2   39 o   28.883   10.408   0.0000   0.0000  ?   ?    12.572   7.7055  ?   ?    28.883   10.408      ?      ? 
1 1 1   11    3    0 o  115.016   2.6537  128.632   5.5412  123.197   6.5266  142.664   10.487  110.865   2.9481  119.168   4.4134 0.000000 0.000000 
1 1 1   11    3    1 o  218.477   2.6236  475.936   11.290  468.024   14.683  487.381   17.660  216.276   3.3946  220.679   4.0012 -4.402481 5.247172 
1 1 1   11    3    2 o   86.799   1.6147   75.344   2.8028   76.347   4.0015   74.378   3.9270   87.366   2.2901   86.232   2.2770 1.133812 3.229426 
1 1 1   11    3    3 o  265.335   3.3483  704.732   17.769  706.276   25.177  703.199   25.080  265.625   4.7393  265.046   4.7313 0.5789795 6.696693 
1 1 1   11    3    4 o  159.180   2.1365  253.480   6.8017  253.314   9.6205  253.645   9.6178  159.128   3.0229  159.232   3.0201 -0.1040039 4.272984 
1 1 1   11    3    5 o  182.329   2.0774  332.536   7.5753  330.926   10.669  334.174   10.757  181.883   2.9330  182.774   2.9428 -0.8901672 4.154822 
1 1 1   11    3    6 o  169.749   2.1254  288.419   7.1403  289.488   9.4493  286.996   10.901  170.120   2.7773  169.378   3.2181 0.7420502 4.250777 
1 1 1   11    3    7 o  586.794   6.3091  3452.66   74.034  3485.75  105.697  3420.79  103.729  589.545   8.9643  584.042   8.8803 5.503662 12.61815 
1 1 1   11    3    8 o  385.280   4.5104  1486.30   34.392  1488.24   52.588  1484.85   45.463  385.459   6.8215  385.100   5.9027 0.3594360 9.020794 
1 1 1   11    3    9 o  645.552   8.0180  4182.96  103.480  4113.01  143.908  4257.85  148.905  639.989   11.243  651.114   11.435 -11.12451 16.03605 
1 1 1   11    3   10 o  395.969   6.8088  1558.48   42.547  1596.10   97.390  1549.61   47.300  398.523   12.219  393.415   6.0115 5.108307 13.61759 
1 1 1   11    3   11 o   69.375   1.8061   48.201   2.4945   47.478   3.6942   48.807   3.3819   68.895   2.6810   69.855   2.4206 -0.9592743 3.612135 
1 1 1   11    3   12 f   78.418   1.7994   61.551   2.8198   58.893   3.9990   64.179   3.9766   76.732   2.6058   80.103   2.4822 -3.370049 3.598836 
1 1 1   11    3   13 o  582.948   6.7778  3408.29   78.153  3398.21  103.096  3421.90  119.833  582.083   8.8558  583.813   10.263 -1.730652 13.55555 
1 1 1   11    3   14 o  292.570   3.2162  854.924   18.790  888.252   27.517  825.807   25.720  297.897   4.6186  287.244   4.4771 10.65393 6.432357 
1 1 1   11    3   15 o  303.530   3.3261  922.218   20.189  913.882   28.280  930.881   28.830  302.134   4.6801  304.927   4.7274 -2.793427 6.652217 
1 1 1   11    3   16 o   98.056   1.8024   96.524   3.5202  100.896   4.8354   91.594   5.1346  100.429   2.4074   95.684   2.6831 4.745277 3.604785 
1 1 1   11    3   17 o  185.084   2.1805  342.636   8.0686  348.843   11.598  336.814   11.233  186.706   3.1058  183.461   3.0613 3.245316 4.360926 
1 1 1   11    3   18 o  303.995   3.6020  928.910   21.808  962.951   29.853  889.958   31.934  310.019   4.8148  297.970   5.3587 12.04907 7.203975 
1 1 1   11    3   19 o  155.123   2.3097  238.953   6.7176  246.521   11.854  235.373   8.1530  156.886   3.7779  153.359   2.6581 3.527298 4.619372 
1 1 1   11    3   20 o  160.894   1.9521  258.987   6.2786  263.274   9.0482  255.006   8.7196  162.176   2.7896  159.612   2.7315 2.563431 3.904243 
1 1 1   11    3   21 o  134.359   1.7653  180.646   4.7424  182.490   6.8009  178.901   6.6164  135.026   2.5184  133.693   2.4745 1.332123 3.530593 
1 1 1   11    3   22 o  127.624   1.9264  163.000   4.9155  166.763   7.0576  159.456   6.8503  129.053   2.7344  126.195   2.7142 2.857796 3.852728 
1 1 1   11    3   23 o  188.461   2.3758  354.504   8.8244  347.829   11.487  364.116   13.784  186.336   3.0823  190.585   3.6162 -4.249054 4.751574 
1 1 1   11    3   24 o  186.536   2.3519  349.867   8.7313  361.553   11.896  336.220   12.855  189.948   3.1315  183.124   3.5100 6.824142 4.703810 
1 1 1   11    3   25 o  135.641   1.7832  183.672   4.8255  192.604   7.1336  176.138   6.5521  138.667   2.5722  132.615   2.4704 6.051392 3.566359 
1 1 1   11    3   26 o  116.366   1.9877  135.477   4.6117  138.569   6.8268  132.882   6.2547  117.577   2.9031  115.156   2.7157 2.421059 3.975356 
1 1 1   11    3   27 o   69.483   1.8480   47.826   2.5535   54.523   3.8555   42.592   3.4081   73.767   2.6133   65.198   2.6136 8.568932 3.695989 
1 1 1   11    3   28 f  128.260   1.7754  164.884   4.5539  163.036   6.4525  166.719   6.4280  127.542   2.5296  128.979   2.4919 -1.436646 3.550782 
1 1 1   11    3   29 o   59.618   2.0181   35.472   2.3999   39.045   3.5343   32.415   3.2692   62.391   2.8324   56.845   2.8755 5.546307 4.036241 
1 1 1   11    3   30 o   39.321   3.0045   15.613   2.3348   15.434   3.5766   15.746   3.0821   39.099   4.5738   39.543   3.8971 -0.4444885 6.008907 
1 1 1   11    3   31 o  100.684   1.8928  102.293   3.7840  106.865   5.1259   96.817   5.6095  103.197   2.4835   98.171   2.8570 5.025948 3.785587 
1 1 1   11    3   32 o  129.141   2.2834  166.331   5.3736  172.204   9.9854  163.937   6.3755  130.533   3.8249  127.748   2.4953 2.784378 4.566869 
1 1 1   11    3   33 o   50.798   2.5927   26.697   2.3620   24.867   4.3815   27.447   2.8044   49.390   4.4355   52.205   2.6860 -2.814140 5.185411 
1 1 1   11    3   34 o   33.743   3.6924   12.873   2.1214   9.9103   3.8363   14.179   2.5461   30.114   6.5523   37.372   3.4065 -7.257944 7.384893 
1 1 1   11    3   35 o   39.607   3.0531   15.950   2.3931   17.750   3.7251   14.684   3.1228   41.433   4.4953   37.782   4.1327 3.651283 6.106288 
1 1 1   11    3   36 o   39.555   3.7112   16.359   2.8048   17.210   4.7613   15.906   3.4709   40.027   5.9476   39.083   4.4405 0.9439201 7.422414 
1 1 1   11    3   37 o   33.495   5.6571   13.936   3.2282   11.728   7.3410   14.465   3.5944   30.053   10.215   36.937   4.8655 -6.884710 11.31416 
1 1 1   11    3   38 o   40.889   9.3011   0.0000   0.0000  ?   ?    21.825   7.4369  ?   ?    40.889   9.3011      ?      ? 
1 1 1   11    3   39 o   21.287   9.2924   0.0000   0.0000  ?   ?    3.7249   7.4625  ?   ?    21.287   9.2924      ?      ? 
1 1 1   11    4    0 o  225.828   4.3611  505.799   18.260  496.314   21.961  527.044   32.868  222.555   4.9393  229.101   7.1889 0.000000 0.000000 
1 1 1   11    4    1 o  203.784   2.6296  415.473   10.716  411.352   15.020  419.745   15.293  202.755   3.7040  204.812   3.7335 -2.057129 5.259120 
1 1 1   11    4    2 o  132.305   2.1157  175.717   5.4924  171.935   8.6009  178.322   7.1371  131.093   3.2805  133.516   2.6727 -2.423508 4.231426 
1 1 1   11    4    3 o  378.973   5.2903  1438.32   39.230  1445.46   62.367  1433.64   50.463  379.661   8.2135  378.285   6.6700 1.375549 10.58063 
1 1 1   11    4    4 o  156.615   1.8400  245.333   5.7632  243.695   8.1056  247.008   8.1959  156.087   2.5965  157.144   2.6078 -1.057175 3.679997 
1 1 1   11    4    5 o  181.525   2.0689  329.399   7.5073  323.039   10.421  336.260   10.824  179.705   2.8995  183.344   2.9519 -3.639526 4.137706 
1 1 1   11    4    6 o  205.147   2.4882  422.078   10.140  430.560   13.650  411.631   15.148  207.459   3.2897  202.836   3.7339 4.622879 4.976391 
1 1 1   11    4    7 o  244.063   2.6986  595.976   13.172  597.009   18.668  594.951   18.590  244.273   3.8211  243.852   3.8117 0.4210968 5.397192 
1 1 1   11    4    8 o  638.316   7.4114  4098.23   93.963  4015.82  140.648  4164.67  126.278  632.356   11.121  644.275   9.8000 -11.91864 14.82284 
1 1 1   11    4    9 o  282.869   3.5777  798.579   20.197  768.658   27.498  833.630   29.762  277.136   4.9611  288.602   5.1563 -11.46585 7.155371 
1 1 1   11    4   10 o  256.440   3.4792  658.622   16.805  656.799   29.148  659.529   20.567  256.138   5.6899  256.742   4.0054 -0.6040955 6.958335 
1 1 1   11    4   11 o  107.029   1.6242  114.459   3.4750  118.603   5.0090  110.615   4.8249  108.894   2.3000  105.163   2.2940 3.730751 3.248425 
1 1 1   11    4   12 o  273.458   3.0128  748.068   16.474  758.513   23.591  738.126   23.015  275.320   4.2843  271.597   4.2370 3.723145 6.025572 
1 1 1   11    4   13 f  381.995   4.1459  1461.15   31.674  1459.45   44.726  1462.86   44.862  381.772   5.8577  382.217   5.8686 -0.4450378 8.291767 
1 1 1   11    4   14 o  357.107   4.1991  1281.21   29.855  1325.45   40.764  1230.02   43.847  363.808   5.6023  350.405   6.2566 13.40268 8.398256 
1 1 1   11    4   15 o  166.682   2.1946  279.089   7.2527  287.277   9.7234  268.819   10.889  169.455   2.8690  163.908   3.3217 5.546539 4.389185 
1 1 1   11    4   16 o  243.807   3.1693  590.670   15.366  636.380   23.279  555.374   20.456  252.094   4.6172  235.521   4.3427 16.57227 6.338587 
1 1 1   11    4   17 o  230.849   2.5991  533.446   12.000  530.408   16.916  536.524   17.025  230.187   3.6744  231.510   3.6770 -1.322983 5.198230 
1 1 1   11    4   18 o  105.362   1.6662  111.058   3.5102  110.761   4.9076  111.369   5.0229  105.218   2.3321  105.506   2.3804 -0.2872086 3.332404 
1 1 1   11    4   19 o  109.819   1.9724  118.705   4.0351  126.173   7.2589  115.365   4.8541  112.260   3.2331  107.377   2.2603 4.883156 3.944839 
1 1 1   11    4   20 o  115.779   1.6705  134.097   3.8654  135.445   5.5840  132.857   5.3561  116.336   2.4000  115.222   2.3243 1.114220 3.340954 
1 1 1   11    4   21 o  227.639   2.5631  518.715   11.661  531.846   16.887  506.749   16.121  230.385   3.6650  224.893   3.5841 5.491531 5.126178 
1 1 1   11    4   22 o  227.480   2.7590  519.474   12.460  524.061   16.681  513.686   18.739  228.656   3.6477  226.305   4.1403 2.351028 5.517926 
1 1 1   11    4   23 o  110.218   1.7684  121.482   3.8573  120.653   5.0911  122.600   5.9102  109.786   2.3187  110.650   2.6707 -0.8639145 3.536752 
1 1 1   11    4   24 o  124.166   1.6958  154.380   4.2106  152.966   5.9831  155.767   5.9267  123.601   2.4203  124.731   2.3758 -1.129494 3.391531 
1 1 1   11    4   25 o   79.639   1.7315   63.321   2.7321   64.944   4.1827   62.113   3.6081   80.519   2.5973   78.759   2.2906 1.760033 3.463076 
1 1 1   11    4   26 o  164.984   2.3027  272.960   7.5971  270.389   10.632  275.643   10.859  164.193   3.2376  165.775   3.2754 -1.581924 4.605453 
1 1 1   11    4   27 o  102.687   1.8147  105.240   3.6284  107.440   5.8707  103.879   4.6154  103.531   2.8352  101.844   2.2659 1.686592 3.629457 
1 1 1   11    4   28 o  128.321   1.7751  163.691   4.5280  176.834   6.8785  153.640   6.0150  132.821   2.5894  123.822   2.4289 8.999046 3.550286 
1 1 1   11    4   29 o   62.831   2.0158   39.610   2.5327   40.319   3.5747   38.895   3.5889   63.398   2.8193   62.264   2.8820 1.133930 4.031633 
1 1 1   11    4   30 o   56.976   2.4776   32.683   2.8200   33.695   3.9364   31.617   4.0419   57.892   3.3997   56.060   3.6050 1.831764 4.955232 
1 1 1   11    4   31 o   82.248   1.7662   67.812   2.9031   69.968   4.2073   65.852   4.0110   83.491   2.5196   81.004   2.4758 2.487915 3.532434 
1 1 1   11    4   32 o   55.357   2.2585   29.818   2.3354   33.816   4.2348   28.071   2.7995   57.869   3.6590   52.846   2.6488 5.022385 4.517096 
1 1 1   11    4   33 o   80.492   1.9593   65.488   3.0851   64.328   4.8773   66.262   3.9833   79.829   3.0549   81.155   2.4541 -1.325531 3.918533 
1 1 1   11    4   34 o   39.713   2.9967   15.826   2.3363   17.876   3.7563   14.533   2.9835   41.705   4.5033   37.720   3.9548 3.985065 5.993400 
1 1 1   11    4   35 o   18.788   4.7952   3.2089   2.2991   4.4138   3.5710   2.3558   3.0048   20.682   7.1207   16.893   6.4244 3.788166 9.590479 
1 1 1   11    4   36 o   24.068   5.5814   6.5201   3.0961   7.4254   4.5896   5.7641   4.1941   25.325   8.0620   22.810   7.7208 2.514235 11.16271 
1 1 1   11    4   37 o   41.141   5.6147   21.376   3.3095   17.476   8.0572   22.168   3.6298   36.113   10.519   46.168   3.9311 -10.05540 11.22932 
1 1 1   11    4   38 o   49.654   7.4631   0.0000   0.0000  ?   ?    29.089   7.4114  ?   ?    49.654   7.4631      ?      ? 
1 1 1   11    4   39 o   33.958   10.388   0.0000   0.0000  ?   ?    17.285   7.7119  ?   ?    33.958   10.388      ?      ? 
1 1 1   11    5    0 o  109.449   2.5246  122.463   5.3168  129.774   6.8055  111.011   8.5176  113.790   2.9950  105.108   4.0650 0.000000 0.000000 
1 1 1   11    5    1 o  254.855   3.2228  649.792   16.422  660.353   23.585  639.855   22.879  256.862   4.5910  252.847   4.5242 4.014877 6.445568 
1 1 1   11    5    2 o  374.633   4.3685  1407.35   32.461  1392.06   49.027  1419.28   43.315  372.781   6.5758  376.484   5.7526 -3.703003 8.736939 
1 1 1   11    5    3 o  460.362   4.9551  2121.92   45.598  2082.09   63.264  2164.99   65.782  455.877   6.9387  464.846   7.0756 -8.968964 9.910110 
1 1 1   11    5    4 o  261.952   3.0977  687.856   16.104  676.902   24.228  696.526   21.555  260.069   4.6580  263.836   4.0848 -3.767456 6.195395 
1 1 1   11    5    5 o  204.335   2.4808  417.863   10.039  416.641   15.294  418.788   13.307  204.066   3.7474  204.604   3.2519 -0.5379791 4.961603 
1 1 1   11    5    6 o  403.442   5.0329  1630.63   40.610  1627.67   57.350  1633.61   57.511  403.076   7.1141  403.809   7.1211 -0.7336426 10.06579 
1 1 1   11    5    7 o  108.341   1.7071  118.158   3.6607  111.499   5.4994  123.455   4.9055  105.581   2.6044  111.101   2.2077 -5.520355 3.414163 
1 1 1   11    5    8 o  494.581   6.1485  2450.40   60.782  2401.70   84.231  2503.32   87.798  489.470   8.6043  499.692   8.7852 -10.22202 12.29691 
1 1 1   11    5    9 o  255.178   3.0416  651.820   15.369  653.445   20.366  649.671   23.424  255.559   3.9846  254.798   4.5967 0.7611542 6.083297 
1 1 1   11    5   10 o  427.443   4.9977  1829.42   42.255  1836.82   64.796  1823.95   55.737  428.138   7.5672  426.749   6.5304 1.389130 9.995401 
1 1 1   11    5   11 o  347.877   4.0753  1213.91   28.148  1192.34   42.239  1231.13   37.753  345.066   6.1204  350.689   5.3826 -5.622925 8.150620 
1 1 1   11    5   12 o  321.772   3.5127  1036.00   22.601  1022.90   31.560  1049.80   32.381  319.686   4.9361  323.858   4.9992 -4.172394 7.025472 
1 1 1   11    5   13 o  164.852   2.0193  271.294   6.6495  283.054   9.7016  260.875   9.1317  168.214   2.8837  161.490   2.8273 6.723648 4.038529 
1 1 1   11    5   14 o  501.974   5.4166  2523.86   54.331  2594.59   78.896  2460.06   74.928  508.638   7.7556  495.311   7.5637 13.32748 10.83326 
1 1 1   11    5   15 o  162.874   2.2780  262.908   7.3695  286.467   11.251  245.206   9.7529  169.200   3.3248  156.547   3.1150 12.65291 4.556040 
1 1 1   11    5   16 o   72.714   1.9031   52.829   2.7658   55.129   3.9977   50.717   3.8306   74.231   2.6928   71.198   2.6901 3.032318 3.806270 
1 1 1   11    5   17 o  211.343   2.4102  446.646   10.180  457.690   14.737  436.565   14.080  213.838   3.4459  208.849   3.3708 4.989029 4.820395 
1 1 1   11    5   18 o  245.118   3.3527  597.596   15.350  614.641   27.263  589.686   18.573  247.568   5.5062  242.668   3.8269 4.900146 6.705489 
1 1 1   11    5   19 o  258.997   3.1066  673.362   15.973  681.426   21.402  663.221   23.999  260.788   4.1034  257.207   4.6654 3.580353 6.213181 
1 1 1   11    5   20 o   76.761   1.8144   58.814   2.7425   59.900   4.2891   58.062   3.5670   77.354   2.7724   76.169   2.3415 1.184631 3.628896 
1 1 1   11    5   21 o  114.984   1.6557  132.138   3.8028  135.955   5.5446  128.748   5.2256  116.548   2.3787  113.420   2.3036 3.128342 3.311324 
1 1 1   11    5   22 o  148.110   1.8615  219.508   5.5104  222.935   7.9668  216.365   7.6298  149.215   2.6696  147.005   2.5951 2.210098 3.723069 
1 1 1   11    5   23 o  130.824   2.1323  172.683   5.3263  175.691   6.6432  167.270   8.9121  132.466   2.5075  129.181   3.4494 3.284866 4.264537 
1 1 1   11    5   24 o  107.291   1.7646  115.310   3.7363  115.050   5.7699  115.498   4.9031  107.175   2.6918  107.408   2.2825 -0.2329102 3.529246 
1 1 1   11    5   25 o  104.066   1.8173  109.437   3.7209  102.658   5.7039  114.459   4.9095  101.218   2.8176  106.913   2.2960 -5.695641 3.634630 
1 1 1   11    5   26 o   64.097   2.0956   41.163   2.6809   37.660   3.7395   44.867   3.8455   61.288   3.0508   66.905   2.8739 -5.617428 4.191202 
1 1 1   11    5   27 o  109.104   1.8859  120.099   4.0186  115.425   6.3476  123.225   5.1915  107.293   2.9581  110.914   2.3403 -3.621330 3.771894 
1 1 1   11    5   28 o  111.396   1.8177  124.341   4.0007  124.645   6.1585  124.120   5.2623  111.494   2.7618  111.299   2.3640 0.1950455 3.635405 
1 1 1   11    5   29 f  101.852   1.9272  103.672   3.9182  112.489   5.7347   95.953   5.3660  105.900   2.7076   97.804   2.7432 8.096420 3.854381 
1 1 1   11    5   30 o   24.542   4.8541   6.3359   2.5166   7.7520   3.5146   4.8457   3.6053   27.034   6.5581   22.050   7.1581 4.983297 9.708117 
1 1 1   11    5   31 o   96.666   1.8498   95.360   3.3574   89.343   5.7608   98.455   4.1315   94.244   3.0563   99.088   2.0848 -4.844666 3.699646 
1 1 1   11    5   32 o   66.445   2.3144   44.779   2.8405   43.774   5.0808   45.236   3.4259   65.796   3.8610   67.094   2.5530 -1.297897 4.628763 
1 1 1   11    5   33 o   43.291   2.8815   18.835   2.4759   20.930   3.7981   17.286   3.2650   45.339   4.1886   41.243   3.9583 4.096260 5.763047 
1 1 1   11    5   34 o   42.091   2.6379   17.355   2.0957   20.246   3.7386   16.031   2.5308   44.433   4.2070   39.749   3.1834 4.683437 5.275730 
1 1 1   11    5   35 o   24.581   4.5195   6.4358   2.1831   8.0441   3.6328   5.5266   2.7313   26.769   6.7759   22.393   5.9827 4.376301 9.039082 
1 1 1   11    5   36 o   25.633   5.1677   7.4224   2.7019   8.3874   4.4766   6.8694   3.3887   26.722   7.8589   24.543   6.7124 2.178558 10.33532 
1 1 1   11    5   37 o   33.751   5.5590   16.267   3.2457   7.8846   7.8142   18.014   3.5681   26.067   10.250   41.434   4.3057 -15.36705 11.11800 
1 1 1   11    5   38 o   12.091   5.8207   0.0000   0.0000  ?   ?   -4.9602   4.1495  ?   ?    12.091   5.8207      ?      ? 
1 1 1   11    5   39 o   39.168   10.068   0.0000   0.0000  ?   ?    21.972   7.9293  ?   ?    39.168   10.068      ?      ? 
1 1 1   11    6    0 o   59.468   2.3407   35.871   2.7513   38.175   3.7926   33.310   3.9974   61.548   3.0977   57.389   3.5099 0.000000 0.000000 
1 1 1   11    6    1 o  206.871   2.5017  427.603   10.224  431.679   15.775  424.650   13.425  207.712   3.7974  206.029   3.2580 1.683167 5.003444 
1 1 1   11    6    2 o  326.535   3.5426  1066.67   23.126  1048.38   32.144  1086.28   33.296  323.639   4.9660  329.431   5.0535 -5.792542 7.085125 
1 1 1   11    6    3 o  308.230   3.3489  950.743   20.643  943.552   28.971  958.158   29.421  307.048   4.7177  309.413   4.7542 -2.365448 6.697712 
1 1 1   11    6    4 o  208.373   2.3309  434.016   9.7082  424.671   13.453  444.169   14.023  206.036   3.2648  210.711   3.3277 -4.675034 4.661758 
1 1 1   11    6    5 o  205.852   2.3087  423.803   9.5032  418.846   13.279  429.008   13.606  204.618   3.2448  207.085   3.2852 -2.466370 4.617481 
1 1 1   11    6    6 o  332.309   3.6084  1103.87   23.959  1136.82   34.821  1074.25   33.016  337.008   5.1663  327.610   5.0389 9.398010 7.216721 
1 1 1   11    6    7 o  321.485   4.0360  1034.13   25.941  1053.30   37.311  1016.20   36.091  324.365   5.7513  318.606   5.6640 5.758728 8.072075 
1 1 1   11    6    8 o  728.235   9.0458  5331.48  131.748  5338.20  186.569  5324.81  186.073  728.689   12.802  727.780   12.784 0.9091187 18.09151 
1 1 1   11    6    9 o  237.245   2.6354  562.899   12.501  571.848   17.945  554.463   17.425  239.075   3.7531  235.414   3.7009 3.660614 5.270863 
1 1 1   11    6   10 o  163.954   2.1449  268.958   6.9451  268.538   10.698  269.264   9.1309  163.839   3.2648  164.069   2.7826 -0.2304382 4.289731 
1 1 1   11    6   11 o  457.244   6.0550  2093.31   52.060  2104.92   90.768  2087.62   63.553  457.982   9.9095  456.506   6.9608 1.476624 12.10998 
1 1 1   11    6   12 o  316.905   3.7329  1008.16   23.552  972.070   34.642  1039.19   32.117  311.597   5.5588  322.212   4.9839 -10.61453 7.465898 
1 1 1   11    6   13 o  335.848   3.6575  1128.60   24.556  1150.22   35.371  1108.48   34.119  338.948   5.2177  332.749   5.1268 6.198914 7.314990 
1 1 1   11    6   14 o  152.202   2.0702  232.136   6.2715  235.892   8.5022  227.654   9.2882  153.558   2.7684  150.846   3.0787 2.712082 4.140362 
1 1 1   11    6   15 o  330.732   4.6612  1099.30   30.313  1111.27   39.533  1082.23   47.222  333.003   5.9358  328.461   7.1883 4.542053 9.322327 
1 1 1   11    6   16 o  141.445   2.0180  200.732   5.6457  204.033   7.4846  196.373   8.5996  142.805   2.6206  140.086   3.0694 2.719177 4.035924 
1 1 1   11    6   17 o  198.817   2.2936  395.319   9.1150  404.091   13.158  387.226   12.639  200.934   3.2742  196.700   3.2127 4.234650 4.587139 
1 1 1   11    6   18 o  201.775   3.0156  394.703   11.530  448.641   20.328  369.121   14.000  211.558   4.8044  191.993   3.6459 19.56494 6.031165 
1 1 1   11    6   19 o  265.115   2.9354  702.003   15.524  735.315   22.971  673.997   21.063  270.873   4.2402  259.357   4.0605 11.51663 5.870889 
1 1 1   11    6   20 o  170.207   2.5259  286.452   7.9154  299.896   14.496  280.740   9.4482  172.957   4.1907  167.457   2.8211 5.499451 5.051799 
1 1 1   11    6   21 o  149.438   2.0183  222.134   5.9160  231.021   9.4118  216.330   7.6066  151.874   3.0986  147.001   2.5872 4.873184 4.036693 
1 1 1   11    6   22 o  126.482   1.7125  159.861   4.3244  164.790   6.3406  155.573   5.9131  128.299   2.4710  124.665   2.3716 3.634224 3.424945 
1 1 1   11    6   23 o  131.163   1.8382  172.531   4.8075  175.891   6.5865  168.701   7.0333  132.540   2.4847  129.787   2.7096 2.752914 3.676342 
1 1 1   11    6   24 o   65.752   1.8187   43.228   2.3784   43.967   3.5694   42.639   3.1897   66.251   2.6939   65.252   2.4441 0.9988556 3.637381 
1 1 1   11    6   25 o   36.835   3.0326   13.411   2.1930   14.765   3.5146   12.548   2.8064   38.320   4.5858   35.350   3.9695 2.970020 6.065191 
1 1 1   11    6   26 o  107.026   1.7915  115.080   3.8204  119.404   5.2442  110.190   5.5767  109.184   2.4016  104.868   2.6589 4.316032 3.582936 
1 1 1   11    6   27 o  122.782   1.9170  151.613   4.6261  148.303   7.2046  153.935   6.0346  121.610   2.9622  123.953   2.4342 -2.343597 3.834024 
1 1 1   11    6   28 o  165.082   2.0318  272.872   6.6978  280.844   9.8020  265.891   9.1735  167.331   2.9289  162.833   2.8168 4.496994 4.063636 
1 1 1   11    6   29 o  115.602   2.1667  135.712   4.7701  139.413   5.9486  129.046   7.9837  117.910   2.5225  113.293   3.5235 4.617317 4.333340 
1 1 1   11    6   30 o   52.919   3.0967   28.466   3.0124   27.776   5.4308   28.772   3.6205   52.352   5.1868   53.487   3.3844 -1.134766 6.193305 
1 1 1   11    6   31 o   57.835   2.2550   32.428   2.4141   36.996   4.4583   30.533   2.8715   60.542   3.6820   55.128   2.6044 5.413662 4.510041 
1 1 1   11    6   32 o   61.033   2.3937   37.824   2.5195   37.104   5.0381   38.064   2.9095   60.504   4.1635   61.562   2.3631 -1.058170 4.787363 
1 1 1   11    6   33 o   79.732   1.8180   61.488   2.7045   71.044   4.9327   57.380   3.2339   83.900   2.9397   75.565   2.1398 8.335121 3.635996 
1 1 1   11    6   34 o   44.288   2.5309   19.492   2.1170   21.523   3.7321   18.529   2.5706   45.822   4.0724   42.754   3.0062 3.067451 5.061772 
1 1 1   11    6   35 o   26.688   4.6844   7.9020   2.4881   9.2053   3.7188   6.8459   3.3478   28.668   6.6156   24.708   6.6337 3.960255 9.368711 
1 1 1   11    6   36 o   47.607   3.1435   23.791   2.8110   23.499   4.8640   23.937   3.4444   47.012   5.1731   48.203   3.5728 -1.191540 6.287006 
1 1 1   11    6   37 o   57.488   3.3912   0.0000   0.0000  ?   ?    34.098   3.8990  ?   ?    57.488   3.3912      ?      ? 
1 1 1   11    6   38 o   48.189   4.7471   0.0000   0.0000  ?   ?    24.919   4.5752  ?   ?    48.189   4.7471      ?      ? 
1 1 1   11    6   39 o   33.828   10.114   0.0000   0.0000  ?   ?    16.805   7.3666  ?   ?    33.828   10.114      ?      ? 
1 1 1   11    7    0 o   18.266   5.9034   4.8861   2.3446   5.2107   3.1154   4.4621   3.5604   19.171   8.0941   17.361   8.5958 0.000000 0.000000 
1 1 1   11    7    1 o  329.072   3.5677  1083.85   23.480  1079.11   33.065  1088.66   33.348  328.348   5.0351  329.796   5.0558 -1.448303 7.135342 
1 1 1   11    7    2 o  429.848   4.6328  1850.51   39.827  1842.55   56.070  1858.61   56.579  428.917   6.5363  430.779   6.5671 -1.861755 9.265519 
1 1 1   11    7    3 o  427.474   4.9743  1832.35   42.152  1843.90   56.107  1817.38   63.869  429.075   6.5381  425.874   7.4985 3.200348 9.948602 
1 1 1   11    7    4 o  244.271   2.6945  596.507   13.155  583.903   18.220  610.234   19.015  241.579   3.7710  246.963   3.8497 -5.384399 5.388963 
1 1 1   11    7    5 o  148.732   1.9598  219.127   5.7007  211.495   7.2748  231.271   9.1766  145.413   2.5014  152.051   3.0176 -6.639008 3.919558 
1 1 1   11    7    6 o  261.534   3.1064  683.523   16.060  690.442   24.722  678.470   21.125  262.665   4.7060  260.402   4.0563 2.262238 6.212869 
1 1 1   11    7    7 o  401.342   5.0051  1613.20   40.171  1601.16   56.343  1625.65   57.290  399.822   7.0460  402.862   7.1104 -3.039978 10.01018 
1 1 1   11    7    8 o  592.173   6.8850  3516.49   80.664  3507.72  106.487  3528.28  123.557  591.446   9.0023  592.900   10.420 -1.454407 13.76998 
1 1 1   11    7    9 o  228.509   2.5540  522.348   11.671  517.676   16.375  527.172   16.639  227.471   3.5994  229.547   3.6243 -2.076096 5.108016 
1 1 1   11    7   10 o  329.128   3.8803  1084.47   25.276  1084.27   38.631  1084.61   33.424  329.076   5.8696  329.180   5.0768 -0.1045532 7.760561 
1 1 1   11    7   11 o  612.646   6.5868  3765.28   80.707  3757.17  113.881  3773.46  114.393  611.986   9.3042  613.307   9.3260 -1.320313 13.17354 
1 1 1   11    7   12 o  292.348   3.4640  857.655   20.131  834.716   29.952  876.552   27.186  288.757   5.1864  295.939   4.5932 -7.182648 6.927929 
1 1 1   11    7   13 o  305.400   3.3427  933.615   20.416  939.414   29.042  927.949   28.707  306.336   4.7403  304.463   4.7144 1.873352 6.685463 
1 1 1   11    7   14 o  200.285   2.6791  400.735   10.713  413.278   15.704  389.815   14.653  203.208   3.8640  197.362   3.7121 5.846466 5.358227 
1 1 1   11    7   15 o  395.460   5.5700  1556.53   42.668  1624.40   70.309  1516.96   53.683  402.040   8.7441  388.880   6.9022 13.16016 11.13996 
1 1 1   11    7   16 o  287.539   3.1723  826.920   18.223  851.536   26.526  804.918   25.079  291.580   4.5487  283.498   4.4230 8.081635 6.344574 
1 1 1   11    7   17 o  182.024   2.5822  328.871   8.8381  339.970   15.515  323.540   10.753  184.244   4.2106  179.804   2.9903 4.439987 5.164354 
1 1 1   11    7   18 o   87.290   1.8543   74.396   3.1070   82.736   5.3025   70.036   3.8341   90.916   2.9162   83.663   2.2914 7.252983 3.708700 
1 1 1   11    7   19 o  112.803   1.6407  127.258   3.6987  129.208   5.3519  125.475   5.1175  113.629   2.3550  111.978   2.2850 1.651009 3.281389 
1 1 1   11    7   20 o   94.927   1.6104   89.733   3.0472   95.504   4.5424   85.011   4.1089   97.687   2.3250   92.168   2.2290 5.519585 3.220883 
1 1 1   11    7   21 o  102.827   1.7705  104.475   3.5841   98.591   4.6207  113.363   5.6787   99.247   2.3279  106.407   2.6684 -7.160080 3.541070 
1 1 1   11    7   22 o  137.097   1.9149  188.539   5.2107  190.972   6.9774  185.472   7.8350  138.111   2.5260  136.084   2.8787 2.027069 3.829863 
1 1 1   11    7   23 o   88.607   1.6038   78.298   2.8342   82.431   4.2040   74.854   3.8373   90.740   2.3165   86.474   2.2188 4.266472 3.207650 
1 1 1   11    7   24 f  162.655   1.9828  264.956   6.4449  268.088   9.3270  262.093   8.9159  163.569   2.8511  161.741   2.7562 1.828537 3.965531 
1 1 1   11    7   25 o   83.443   1.9654   67.378   3.0333   76.041   5.6003   63.782   3.6084   87.079   3.2156   79.808   2.2607 7.270844 3.930783 
1 1 1   11    7   26 o   79.284   1.8629   63.200   2.9388   70.560   4.1555   55.835   4.1568   83.928   2.4756   74.641   2.7845 9.286423 3.725874 
1 1 1   11    7   27 f  110.728   1.7108  122.479   3.7801  128.167   5.5764  117.643   5.1418  113.095   2.4653  108.360   2.3725 4.734749 3.421519 
1 1 1   11    7   28 o  100.822   1.7056  101.715   3.4297  103.777   5.0651   99.968   4.6607  101.758   2.4888   99.887   2.3330 1.871407 3.411290 
1 1 1   11    7   29 o   77.193   2.4276   59.542   3.7140   57.353   4.8951   62.511   5.7016   75.553   3.2395   78.832   3.6163 -3.278229 4.855102 
1 1 1   11    7   30 o   27.215   4.1339   7.0756   2.2369   11.812   3.6402   4.2018   2.8354   34.116   5.3351   20.313   6.3163 13.80275 8.267883 
1 1 1   11    7   31 o   36.262   4.4261   13.365   2.3366   14.391   5.7552   13.163   2.5568   36.408   8.1138   36.116   3.5398 0.2919540 8.852294 
1 1 1   11    7   32 o   50.701   2.4871   26.570   2.2888   24.526   4.1537   27.461   2.7428   49.152   4.2254   52.251   2.6247 -3.098465 4.974207 
1 1 1   11    7   33 o   38.876   2.9673   15.623   2.1381   14.833   3.7647   15.999   2.5977   37.992   4.9547   39.761   3.2666 -1.769222 5.934594 
1 1 1   11    7   34 o   61.517   2.3197   39.011   2.8127   33.947   4.1561   43.289   3.8205   57.678   3.6028   65.357   2.9228 -7.678364 4.639313 
1 1 1   11    7   35 o   50.353   2.9720   26.258   2.8868   26.088   4.7370   26.358   3.6409   49.997   4.7373   50.709   3.5901 -0.7118683 5.943985 
1 1 1   11    7   36 o   18.210   4.8596   2.2754   2.8212  -3.0516   4.5447   5.6152   3.5985   14.145   6.5904   22.275   7.1435 -8.130315 9.719259 
1 1 1   11    7   37 o   77.980   2.8770   0.0000   0.0000  ?   ?    62.270   4.4869  ?   ?    77.980   2.8770      ?      ? 
1 1 1   11    7   38 o   29.214   8.8738   0.0000   0.0000  ?   ?    11.191   5.6407  ?   ?    29.214   8.8738      ?      ? 
1 1 1   11    7   39 o   41.171   9.9318   0.0000   0.0000  ?   ?    24.293   8.0956  ?   ?    41.171   9.9318      ?      ? 
1 1 1   11    8    0 o   72.535   2.1697   52.934   3.1289   53.386   4.2997   52.425   4.5619   72.880   2.9604   72.190   3.1729 0.000000 0.000000 
1 1 1   11    8    1 o  247.536   2.7323  612.790   13.522  623.017   19.438  603.199   18.823  249.535   3.8948  245.536   3.8331 3.998764 5.464616 
1 1 1   11    8    2 o  291.938   3.1825  852.803   18.580  845.878   26.073  859.948   26.485  290.735   4.4841  293.141   4.5174 -2.406555 6.365036 
1 1 1   11    8    3 o  378.230   4.0905  1432.18   30.942  1441.69   44.011  1422.89   43.511  379.470   5.7990  376.990   5.7708 2.480255 8.181092 
1 1 1   11    8    4 o  227.108   2.7367  512.653   12.218  533.996   19.310  498.405   15.777  231.014   4.1794  223.202   3.5344 7.812103 5.473462 
1 1 1   11    8    5 o  475.633   5.5323  2264.45   52.017  2282.61   80.023  2251.16   68.452  477.211   8.3845  474.054   7.2198 3.156921 11.06462 
1 1 1   11    8    6 o  384.850   4.8206  1479.48   37.032  1542.70   54.465  1425.14   50.502  392.465   6.9389  377.235   6.6937 15.22977 9.641248 
1 1 1   11    8    7 o  237.611   3.2611  560.215   14.412  552.191   17.367  577.961   25.826  234.933   3.6962  240.290   5.3738 -5.357300 6.522252 
1 1 1   11    8    8 o  413.224   4.8320  1700.81   39.228  1660.69   50.641  1760.99   62.030  407.228   6.2177  419.221   7.3983 -11.99350 9.664075 
1 1 1   11    8    9 o  138.944   1.8043  193.063   5.0134  190.773   7.0224  195.444   7.1595  138.104   2.5424  139.784   2.5609 -1.679916 3.608633 
1 1 1   11    8   10 o  111.823   1.9159  125.544   4.2078  122.540   6.5652  127.639   5.4816  110.680   2.9658  112.965   2.4262 -2.285202 3.831822 
1 1 1   11    8   11 o  412.176   4.4583  1701.52   36.752  1702.22   51.978  1700.82   51.973  412.261   6.3040  412.090   6.3060 0.1703796 8.916591 
1 1 1   11    8   12 o  143.923   1.8659  207.179   5.3705  205.643   7.5345  208.765   7.6571  143.381   2.6274  144.464   2.6502 -1.083679 3.731871 
1 1 1   11    8   13 o  126.170   2.2767  160.051   5.6198  155.428   8.8592  163.163   7.2697  124.630   3.5542  127.709   2.8462 -3.078392 4.553348 
1 1 1   11    8   14 o  353.282   4.1498  1250.20   29.011  1253.84   44.399  1247.49   38.325  353.677   6.2767  352.886   5.4302 0.7913208 8.299659 
1 1 1   11    8   15 o  251.972   3.2530  634.826   16.372  616.874   22.475  655.125   23.898  248.188   4.5278  255.755   4.6721 -7.567169 6.506055 
1 1 1   11    8   16 o  273.021   3.7243  744.208   19.052  739.006   23.154  755.114   33.524  271.652   4.2617  274.390   6.1089 -2.737640 7.448518 
1 1 1   11    8   17 o  204.443   2.5250  415.442   10.143  434.415   16.066  402.866   13.080  208.275   3.8569  200.611   3.2600 7.663757 5.050052 
1 1 1   11    8   18 o   99.183   1.8048   97.164   3.4683  103.518   5.7376   93.506   4.3538  101.697   2.8209   96.670   2.2519 5.026810 3.609514 
1 1 1   11    8   19 o  219.193   2.8848  471.135   12.447  539.925   19.852  426.574   15.978  232.065   4.2773  206.320   3.8722 25.74547 5.769634 
1 1 1   11    8   20 o  107.932   1.6348  116.039   3.5166  122.974   5.2448  110.376   4.7398  110.846   2.3658  105.018   2.2567 5.827278 3.269505 
1 1 1   11    8   21 o  167.676   2.1893  280.866   7.2112  285.676   11.362  277.622   9.3316  168.849   3.3645  166.503   2.8022 2.345703 4.378609 
1 1 1   11    8   22 o   68.296   1.8513   46.774   2.5214   47.701   3.4569   45.720   3.6859   69.024   2.5041   67.568   2.7275 1.456093 3.702684 
1 1 1   11    8   23 o  115.511   1.8178  134.269   4.1679  139.782   5.6317  127.592   6.1975  118.157   2.3831  112.865   2.7456 5.292442 3.635585 
1 1 1   11    8   24 o   98.260   1.7295   96.701   3.3976   96.932   4.7477   96.460   4.8643   98.382   2.4129   98.138   2.4783 0.2440643 3.458906 
1 1 1   11    8   25 o   77.809   1.8728   60.494   2.8223   61.335   4.6221   59.994   3.5638   78.221   2.9545   77.398   2.3023 0.8225021 3.745612 
1 1 1   11    8   26 o  108.397   1.8048  117.767   3.9018  129.510   5.5754  106.496   5.4623  113.703   2.4518  103.092   2.6492 10.61108 3.609639 
1 1 1   11    8   27 o   76.063   1.8127   57.539   2.7450   62.769   4.1298   53.400   3.6741   79.132   2.6094   72.994   2.5167 6.138428 3.625330 
1 1 1   11    8   28 o   67.074   2.1526   43.700   2.7679   50.146   4.7635   40.414   3.4009   70.662   3.3706   63.486   2.6785 7.176121 4.305286 
1 1 1   11    8   29 o  104.698   2.0139  109.057   4.1793  116.994   6.4358  103.270   5.4958  107.945   2.9811  101.451   2.7086 6.493172 4.027805 
1 1 1   11    8   30 o   70.833   1.9511   49.949   2.5539   51.517   4.6287   49.263   3.0621   71.570   3.2337   70.096   2.1842 1.474670 3.902243 
1 1 1   11    8   31 o  109.450   2.7727  120.058   4.2340  122.649   11.267  119.632   4.5689  109.697   5.1357  109.202   2.0919 0.4947510 5.545372 
1 1 1   11    8   32 o   79.971   1.8997   63.470   2.8091   66.798   5.1082   62.028   3.3633   81.354   3.1395   78.588   2.1398 2.765259 3.799351 
1 1 1   11    8   33 o   54.267   2.2866   29.952   2.3009   29.476   4.0914   30.172   2.7827   53.820   3.8010   54.714   2.5430 -0.8938637 4.573234 
1 1 1   11    8   34 o   69.969   2.4782   49.299   3.3934   47.010   4.3282   52.952   5.4668   68.007   3.1821   71.931   3.8001 -3.923294 4.956466 
1 1 1   11    8   35 o   26.503   4.6361   7.9158   2.4467   7.4104   3.5470   8.3747   3.3795   25.605   6.8073   27.401   6.2955 -1.795519 9.272117 
1 1 1   11    8   36 o   33.253   5.9007   12.757   3.3684   13.819   7.6863   12.505   3.7473   32.390   10.446   34.115   5.4923 -1.724373 11.80145 
1 1 1   11    8   37 o   27.544   7.7794   0.0000   0.0000  ?   ?    9.3194   4.4737  ?   ?    27.544   7.7794      ?      ? 
1 1 1   11    8   38 o   28.857   7.5903   0.0000   0.0000  ?   ?    10.375   4.4396  ?   ?    28.857   7.5903      ?      ? 
1 1 1   11    8   39 o   22.273   9.4220   0.0000   0.0000  ?   ?    5.9924   7.2451  ?   ?    22.273   9.4220      ?      ? 
1 1 1   11    9    0 o  131.364   2.4049  172.709   6.2983  169.090   8.6237  176.846   9.2204  129.895   3.3243  132.834   3.4759 0.000000 0.000000 
1 1 1   11    9    1 o  338.401   3.9673  1147.77   26.620  1157.26   35.477  1135.55   40.268  340.028   5.2168  336.774   5.9785 3.254059 7.934576 
1 1 1   11    9    2 o  147.542   1.9708  217.661   5.7367  217.247   7.5162  218.240   8.8790  147.377   2.5500  147.707   3.0056 -0.3304596 3.941596 
1 1 1   11    9    3 o  301.419   3.5582  909.022   21.211  907.476   27.977  911.112   32.530  301.136   4.6453  301.702   5.3910 -0.5654907 7.116337 
1 1 1   11    9    4 o  170.528   2.3211  290.897   7.9158  295.587   11.220  286.249   11.169  171.897   3.2637  169.159   3.3014 2.737579 4.642274 
1 1 1   11    9    5 o  364.847   4.5630  1332.65   33.289  1318.46   46.519  1347.54   47.657  362.860   6.4100  366.834   6.4957 -3.974030 9.125959 
1 1 1   11    9    6 o  312.770   3.6802  980.610   22.839  990.940   30.527  967.478   34.420  314.663   4.8507  310.877   5.5360 3.785950 7.360415 
1 1 1   11    9    7 o  264.479   3.5870  698.033   17.795  694.071   21.655  706.271   31.229  263.370   4.1110  265.589   5.8793 -2.218170 7.174006 
1 1 1   11    9    8 o  369.270   4.0104  1365.19   29.618  1361.14   41.752  1369.30   42.022  368.720   5.6617  369.821   5.6814 -1.101532 8.020853 
1 1 1   11    9    9 o  145.896   1.8655  212.818   5.4417  216.511   7.8140  209.341   7.5826  147.124   2.6556  144.668   2.6207 2.456390 3.730958 
1 1 1   11    9   10 o  329.569   4.4065  1089.52   27.424  1082.44   47.274  1093.11   33.668  328.680   7.1915  330.459   5.0942 -1.779144 8.812943 
1 1 1   11    9   11 o  252.275   3.0409  636.574   15.169  634.563   19.990  639.305   23.292  251.820   3.9692  252.730   4.6080 -0.9095459 6.081776 
1 1 1   11    9   12 o  282.252   3.1133  797.402   17.574  801.148   24.946  793.712   24.763  282.910   4.4088  281.595   4.3969 1.315277 6.226612 
1 1 1   11    9   13 o  271.526   3.4714  738.278   18.851  736.719   26.694  739.829   26.625  271.239   4.9208  271.812   4.8978 -0.5736084 6.942803 
1 1 1   11    9   14 o  322.275   3.5251  1040.14   22.718  1051.13   32.452  1029.57   31.813  323.942   5.0089  320.608   4.9614 3.334595 7.050133 
1 1 1   11    9   15 o  101.226   1.9812  102.682   4.0013  105.037   5.5084  100.052   5.8221  102.459   2.6881   99.993   2.9112 2.465698 3.962478 
1 1 1   11    9   16 o   94.439   1.7606   88.885   3.3046   92.247   4.9977   86.273   4.4051   96.018   2.6025   92.861   2.3719 3.156769 3.521183 
1 1 1   11    9   17 o  103.112   1.6582  106.231   3.4159  109.602   4.9726  103.218   4.7006  104.658   2.3756  101.566   2.3141 3.091675 3.316405 
1 1 1   11    9   18 o  209.285   2.7714  434.748   11.518  472.394   17.601  406.556   15.232  217.120   4.0533  201.450   3.7806 15.67029 5.542758 
1 1 1   11    9   19 f  175.034   2.2461  307.733   7.8244  317.372   10.653  296.440   11.530  178.034   2.9918  172.034   3.3511 5.999878 4.492281 
1 1 1   11    9   20 o  137.928   2.0813  190.374   5.7372  194.071   8.3015  186.993   7.9381  139.206   2.9817  136.650   2.9045 2.556793 4.162572 
1 1 1   11    9   21 o   56.775   1.7885   32.191   2.0247   33.254   3.0017   31.304   2.7424   57.631   2.6043   55.919   2.4521 1.711418 3.577033 
1 1 1   11    9   22 o  146.355   2.0053  214.806   5.8306  216.804   7.8275  212.315   8.7392  147.136   2.6600  145.575   3.0016 1.560196 4.010611 
1 1 1   11    9   23 o  143.771   2.1499  204.502   6.1275  226.833   9.4593  188.358   8.0431  150.437   3.1440  137.106   2.9332 13.33037 4.299754 
1 1 1   11    9   24 o  142.393   2.3193  203.010   6.4345  204.701   10.360  201.948   8.2098  142.831   3.6268  141.955   2.8917 0.8759918 4.638523 
1 1 1   11    9   25 o  123.851   2.0146  151.976   4.9482  167.039   7.6200  140.992   6.5068  129.086   2.9515  118.615   2.7428 10.47081 4.029207 
1 1 1   11    9   26 o  107.465   1.8108  116.008   3.8822  122.541   5.4144  109.094   5.5695  110.596   2.4478  104.333   2.6691 6.262657 3.621595 
1 1 1   11    9   27 o  125.006   2.0830  156.859   5.2020  153.947   7.4927  159.568   7.2278  123.874   3.0243  126.137   2.8651 -2.262352 4.165950 
1 1 1   11    9   28 o   54.864   2.4465   29.441   2.4568   32.256   4.5915   28.312   2.9081   56.602   4.0560   53.127   2.7370 3.475681 4.893024 
1 1 1   11    9   29 o   79.237   1.9494   64.100   2.8420   60.185   5.0673   65.897   3.4327   77.382   3.2742   81.091   2.1166 -3.708923 3.898734 
1 1 1   11    9   30 o   46.979   2.7550   22.273   2.3158   22.277   4.3968   22.272   2.7243   46.885   4.6890   47.073   2.8937 -0.1885185 5.509989 
1 1 1   11    9   31 o  128.564   2.3097  167.300   5.3253  164.958   10.039  168.217   6.2819  127.711   3.9305  129.418   2.4270 -1.706825 4.619412 
1 1 1   11    9   32 o   33.414   3.4223   10.224   2.1266   14.964   4.0199   8.3825   2.5060   38.151   5.2684   28.677   4.3695 9.473812 6.844608 
1 1 1   11    9   33 o   50.284   2.3697   25.228   2.2215   26.898   3.9872   24.476   2.6752   51.340   3.8831   49.227   2.7172 2.112820 4.739391 
1 1 1   11    9   34 o   60.375   2.5061   37.280   3.0119   37.751   4.0827   36.717   4.4613   60.860   3.3541   59.890   3.7246 0.9703751 5.012253 
1 1 1   11    9   35 o   53.154   2.6384   29.362   2.7752   26.279   4.0790   32.019   3.7868   50.397   4.0469   55.911   3.3865 -5.513378 5.276891 
1 1 1   11    9   36 o   58.220   3.2544   0.0000   0.0000  ?   ?    34.809   3.7894  ?   ?    58.220   3.2544      ?      ? 
1 1 1   11    9   37 o   22.808   6.9107   0.0000   0.0000  ?   ?    6.1614   3.4238  ?   ?    22.808   6.9107      ?      ? 
1 1 1   11    9   38 o   18.457   7.5906   0.0000   0.0000  ?   ?    2.9408   4.5049  ?   ?    18.457   7.5906      ?      ? 
1 1 1   11   10    0 o  385.878   5.9151  1488.70   45.505  1433.56   61.960  1553.27   67.050  378.151   8.2011  393.606   8.5263 0.000000 0.000000 
1 1 1   11   10    1 o  291.480   3.4551  849.857   19.914  847.559   26.244  852.976   30.574  291.032   4.5087  291.927   5.2367 -0.8948975 6.910233 
1 1 1   11   10    2 o  257.350   3.2814  662.328   16.879  651.174   23.393  674.444   24.379  255.093   4.5851  259.607   4.6954 -4.513474 6.562789 
1 1 1   11   10    3 o  389.163   4.8650  1516.00   37.850  1545.84   54.495  1488.19   52.610  392.855   6.9358  385.470   6.8241 7.385498 9.730028 
1 1 1   11   10    4 o  458.398   5.7115  2103.08   52.305  2046.62   71.962  2166.32   76.156  451.900   7.9622  464.897   8.1907 -12.99661 11.42293 
1 1 1   11   10    5 o  165.170   2.4405  267.693   7.4208  259.921   8.8385  286.260   13.661  161.199   2.7415  169.142   4.0383 -7.943527 4.880928 
1 1 1   11   10    6 o  199.217   2.9546  392.061   11.325  379.283   14.089  415.388   19.037  194.705   3.6180  203.728   4.6720 -9.023636 5.909132 
1 1 1   11   10    7 f  304.020   4.0663  930.719   23.510  942.926   29.154  908.020   39.756  306.945   4.7490  301.095   6.6020 5.850220 8.132616 
1 1 1   11   10    8 o  134.857   1.8151  181.852   4.8948  185.252   6.9975  178.594   6.8493  136.091   2.5709  133.623   2.5629 2.467514 3.630164 
1 1 1   11   10    9 o  219.495   2.4861  482.000   10.913  483.593   15.475  480.424   15.393  219.855   3.5193  219.134   3.5123 0.7214203 4.972104 
1 1 1   11   10   10 o  117.107   1.9685  137.214   4.5486  137.007   7.0302  137.364   5.9655  117.028   3.0037  117.186   2.5453 -0.1586075 3.937077 
1 1 1   11   10   11 o  395.345   4.6249  1569.12   36.318  1540.26   54.383  1592.36   48.793  392.007   6.9365  398.684   6.1192 -6.677399 9.249879 
1 1 1   11   10   12 o  426.193   4.9951  1818.38   42.046  1802.43   55.157  1840.50   64.965  424.056   6.5035  428.331   7.5835 -4.275482 9.990254 
1 1 1   11   10   13 o  135.756   1.8460  183.757   5.0016  175.269   6.8074  193.714   7.3731  132.361   2.5715  139.150   2.6493 -6.788788 3.692092 
1 1 1   11   10   14 o  334.810   3.9567  1120.91   26.127  1139.43   40.616  1107.84   34.125  337.101   6.0242  332.519   5.1313 4.582642 7.913362 
1 1 1   11   10   15 o  194.411   2.6198  377.066   10.164  398.034   14.987  359.207   13.832  199.395   3.7582  189.427   3.6509 9.968719 5.239583 
1 1 1   11   10   16 o  212.113   3.1371  452.657   13.061  460.784   17.002  440.953   20.402  214.488   3.9634  209.738   4.8638 4.750458 6.274144 
1 1 1   11   10   17 o  233.310   3.2404  537.826   13.991  525.451   16.759  566.293   25.418  229.048   3.6583  237.571   5.3495 -8.523575 6.480737 
1 1 1   11   10   18 o  116.483   1.9730  134.925   4.5781  145.958   6.8602  126.067   6.1471  120.745   2.8408  112.221   2.7389 8.524101 3.946069 
1 1 1   11   10   19 o  235.557   2.8473  556.247   13.384  606.715   19.142  507.975   18.721  246.030   3.8903  225.084   4.1587 20.94583 5.694654 
1 1 1   11   10   20 o  118.773   1.6739  141.077   3.9719  143.913   5.7764  138.533   5.4703  119.902   2.4088  117.644   2.3249 2.258064 3.347776 
1 1 1   11   10   21 o   79.573   1.7492   63.030   2.7702   59.970   3.7052   66.909   4.1713   77.398   2.3936   81.748   2.5513 -4.349426 3.498392 
1 1 1   11   10   22 o  123.937   2.0101  153.500   4.9658  158.150   7.3753  149.644   6.7162  125.643   2.9350  122.231   2.7474 3.412025 4.020236 
1 1 1   11   10   23 o  224.345   2.7528  506.159   12.270  513.897   16.506  496.601   18.345  226.317   3.6466  222.373   4.1249 3.944244 5.505670 
1 1 1   11   10   24 o   84.159   1.6703   70.696   2.7999   73.476   4.1846   68.443   3.7675   85.648   2.4429   82.671   2.2786 2.976707 3.340619 
1 1 1   11   10   25 o  102.715   1.6751  105.669   3.4351  105.711   5.0093  105.631   4.7197  102.729   2.4381  102.700   2.2978 0.2909851E-01 3.350257 
1 1 1   11   10   26 o  154.795   2.1154  238.798   6.4672  231.080   8.4403  249.773   10.065  151.817   2.7798  157.774   3.1896 -5.956818 4.230896 
1 1 1   11   10   27 o   88.124   1.9136   76.662   3.0575   80.700   5.7568   75.075   3.6085   89.669   3.2100   86.579   2.0840 3.090096 3.827138 
1 1 1   11   10   28 o  102.889   2.2905  102.930   4.0952  113.331   8.3329   99.618   4.7022  106.093   3.9272   99.685   2.3585 6.407600 4.580956 
1 1 1   11   10   29 o   70.709   2.5132   49.712   2.8637   51.354   6.3840   49.299   3.2041   71.298   4.4770   70.120   2.2847 1.177834 5.026310 
1 1 1   11   10   30 o  105.284   1.8250  111.594   3.6007  110.718   6.2967  112.020   4.3891  104.889   3.0016  105.678   2.0766 -0.7890930 3.649929 
1 1 1   11   10   31 o  108.669   1.8819  119.870   3.9766  113.729   6.3313  123.872   5.1105  106.272   2.9788  111.065   2.3007 -4.793724 3.763832 
1 1 1   11   10   32 o   92.237   1.8977   85.355   3.4009   87.321   5.5345   84.162   4.3108   93.006   2.9753   91.468   2.3564 1.537636 3.795462 
1 1 1   11   10   33 o   42.976   2.7724   19.425   2.1599   17.576   3.8971   20.245   2.5948   41.239   4.7250   44.713   2.9017 -3.474365 5.544879 
1 1 1   11   10   34 o   31.086   4.2614   10.944   2.5252   8.1527   3.8695   13.014   3.3327   26.824   7.1004   35.348   4.7141 -8.524515 8.522832 
1 1 1   11   10   35 o   25.112   5.3850   7.0060   2.7405   8.1508   5.1248   6.5475   3.2431   26.234   8.5345   23.990   6.5691 2.243944 10.76993 
1 1 1   11   10   36 o   40.056   4.1293   0.0000   0.0000  ?   ?    16.779   3.3081  ?   ?    40.056   4.1293      ?      ? 
1 1 1   11   10   37 o   47.694   4.3447   0.0000   0.0000  ?   ?    24.138   4.1444  ?   ?    47.694   4.3447      ?      ? 
1 1 1   11   10   38 o   29.453   7.4754   0.0000   0.0000  ?   ?    10.886   4.4126  ?   ?    29.453   7.4754      ?      ? 
1 1 1   11   11    0 o  139.807   3.6956   0.0000   0.0000  ?   ?   195.916   10.317  ?   ?   139.807   3.6956 0.000000 0.000000 
1 1 1   11   11    1 o  242.859   3.4894  589.497   16.547  586.537   21.190  594.120   26.487  242.102   4.3763  243.617   5.4363 -1.514496 6.978895 
1 1 1   11   11    2 o  205.314   2.9888  417.717   11.938  439.107   19.486  404.864   15.105  209.466   4.6514  201.161   3.7545 8.305542 5.977610 
1 1 1   11   11    3 o  345.830   4.8296  1198.01   32.751  1198.20   51.678  1197.88   42.340  345.795   7.4724  345.865   6.1209 -0.7000732E-01 9.659263 
1 1 1   11   11    4 o  403.679   4.7182  1631.76   37.686  1628.82   49.773  1635.70   57.693  403.302   6.1707  404.057   7.1392 -0.7550354 9.436418 
1 1 1   11   11    5 o  361.497   4.5400  1308.66   32.822  1297.89   46.113  1319.71   46.729  359.992   6.4047  363.003   6.4364 -3.010529 9.080086 
1 1 1   11   11    6 o  205.653   2.7252  422.542   11.193  434.013   16.356  412.440   15.349  208.272   3.9267  203.034   3.7799 5.237930 5.450381 
1 1 1   11   11    7 o  375.908   5.0027  1414.11   35.368  1411.11   43.188  1420.24   61.630  375.419   5.7519  376.397   8.1869 -0.9784241 10.00547 
1 1 1   11   11    8 o  328.638   3.5868  1079.66   23.552  1112.45   34.247  1050.24   32.441  333.362   5.1366  323.915   5.0077 9.446350 7.173641 
1 1 1   11   11    9 o  197.876   2.2985  391.700   9.0962  395.027   12.927  388.437   12.802  198.708   3.2528  197.043   3.2485 1.664291 4.597096 
1 1 1   11   11   10 o  454.659   5.2975  2078.55   47.924  2009.47   70.789  2137.00   65.115  447.596   7.9077  461.723   7.0513 -14.12634 10.59496 
1 1 1   11   11   11 o  361.613   4.2349  1313.81   30.474  1350.39   41.415  1270.61   45.000  367.158   5.6399  356.068   6.3191 11.08972 8.469898 
1 1 1   11   11   12 o  220.551   2.5273  486.755   11.147  483.333   15.619  490.306   15.912  219.762   3.5537  221.340   3.5944 -1.577560 5.054591 
1 1 1   11   11   13 o  181.574   2.4789  329.736   8.9986  341.127   12.924  319.019   12.536  184.615   3.5004  178.532   3.5110 6.083069 4.957780 
1 1 1   11   11   14 o  258.323   3.1219  668.249   15.944  668.852   24.473  667.805   21.017  258.394   4.7357  258.251   4.0691 0.1427307 6.243722 
1 1 1   11   11   15 o  375.253   5.2563  1417.28   38.780  1404.40   60.529  1426.24   50.509  373.627   8.1002  376.879   6.7009 -3.251984 10.51261 
1 1 1   11   11   16 o   97.280   1.6661   94.692   3.2415   95.380   4.5910   94.008   4.5775   97.632   2.3512   96.927   2.3613 0.7047424 3.332227 
1 1 1   11   11   17 o  133.616   1.8964  178.870   5.0332  180.182   6.7491  177.225   7.5548  134.176   2.5150  133.056   2.8390 1.120575 3.792762 
1 1 1   11   11   18 o  113.045   1.8011  126.620   3.9745  122.237   5.0546  133.719   6.4330  110.519   2.2868  115.572   2.7831 -5.052956 3.602106 
1 1 1   11   11   19 o  153.988   1.8986  237.379   5.8469  235.251   8.2030  239.576   8.3360  153.287   2.6757  154.689   2.6944 -1.401291 3.797291 
1 1 1   11   11   20 o  236.585   3.2294  568.302   14.688  586.549   18.553  537.663   24.041  241.864   3.8354  231.307   5.1968 10.55673 6.458843 
1 1 1   11   11   21 o  179.095   2.2939  322.075   8.1948  347.745   11.562  296.163   11.617  186.296   3.1032  171.893   3.3790 14.40265 4.587736 
1 1 1   11   11   22 o  151.293   2.4499  228.913   7.3208  225.751   9.5934  233.323   11.328  150.076   3.1962  152.510   3.7138 -2.434158 4.899807 
1 1 1   11   11   23 o   81.291   1.7365   65.928   2.7905   67.827   4.3133   64.561   3.6596   82.285   2.6209   80.296   2.2788 1.988808 3.473088 
1 1 1   11   11   24 o  143.765   1.8618  207.111   5.3498  206.398   7.6964  207.777   7.4416  143.520   2.6813  144.010   2.5837 -0.4892273 3.723573 
1 1 1   11   11   25 o  120.781   1.8509  146.290   4.4664  149.202   6.2167  143.184   6.4212  122.031   2.5472  119.531   2.6860 2.499489 3.701730 
1 1 1   11   11   26 o   87.760   1.9564   74.222   3.2367   86.147   5.7897   68.801   3.9036   92.655   3.1243   82.865   2.3554 9.790398 3.912725 
1 1 1   11   11   27 o   99.525   1.8527  100.576   3.4540   95.650   5.9799  103.043   4.2311   97.625   3.0627  101.425   2.0858 -3.800003 3.705486 
1 1 1   11   11   28 o  134.593   2.0269  181.542   5.3279  183.193   8.5241  180.484   6.8255  135.041   3.1561  134.146   2.5441 0.8952637 4.053802 
1 1 1   11   11   29 o   58.906   2.4866   34.809   2.8306   35.413   4.6631   34.456   3.5620   59.259   3.9344   58.552   3.0417 0.7075119 4.973128 
1 1 1   11   11   30 o   70.090   2.3238   51.806   2.9527   43.825   5.2361   55.527   3.5753   65.821   3.9775   74.360   2.4041 -8.538559 4.647609 
1 1 1   11   11   31 o   56.265   2.3976   31.886   2.3697   32.204   4.6419   31.773   2.7558   56.315   4.1214   56.214   2.4511 0.1007233 4.795195 
1 1 1   11   11   32 o   37.960   3.0109   14.020   2.0990   16.498   3.9516   13.046   2.4773   40.051   4.9332   35.870   3.4533 4.181934 6.021736 
1 1 1   11   11   33 o   30.173   4.9147   9.4971   2.7422   12.192   4.9544   8.3069   3.2926   32.830   7.6753   27.515   6.1407 5.314945 9.829462 
1 1 1   11   11   34 o   52.132   3.2236   28.286   3.0260   28.245   5.6568   28.302   3.5816   51.657   5.4754   52.608   3.4040 -0.9516182 6.447249 
1 1 1   11   11   35 f   29.064   5.9434   8.6796   3.0138   13.390   7.0980   7.6436   3.3288   32.235   9.9876   25.892   6.4457 6.343145 11.88690 
1 1 1   11   11   36 o   30.453   6.1398   0.0000   0.0000  ?   ?    10.553   3.6083  ?   ?    30.453   6.1398      ?      ? 
1 1 1   11   11   37 o   37.615   5.3656   0.0000   0.0000  ?   ?    15.486   4.0365  ?   ?    37.615   5.3656      ?      ? 
1 1 1   11   11   38 o   20.026   7.6368   0.0000   0.0000  ?   ?    4.5286   4.2556  ?   ?    20.026   7.6368      ?      ? 
1 1 1   11   12    0 o  145.586   3.8404   0.0000   0.0000  ?   ?   212.452   11.165  ?   ?   145.586   3.8404 0.000000 0.000000 
1 1 1   11   12    1 o  424.199   5.9099  1799.52   48.988  1783.03   62.768  1825.23   78.356  421.832   7.4399  426.568   9.1845 -4.735992 11.81978 
1 1 1   11   12    2 o  168.307   2.4209  282.336   7.7738  279.909   9.6223  286.898   13.191  167.279   2.8761  169.334   3.8949 -2.054443 4.841746 
1 1 1   11   12    3 o  359.397   4.2087  1294.91   30.006  1306.19   40.060  1280.50   45.290  361.212   5.5452  357.581   6.3328 3.630493 8.417479 
1 1 1   11   12    4 o  338.494   3.9777  1145.17   26.596  1135.01   34.900  1159.24   41.076  336.736   5.1822  340.252   6.0361 -3.516083 7.955452 
1 1 1   11   12    5 o  262.720   3.5560  703.616   18.218  760.038   23.874  624.965   28.187  275.593   4.3314  249.847   5.6409 25.74586 7.112001 
1 1 1   11   12    6 o  146.552   1.9280  214.645   5.6487  222.502   8.1273  207.304   7.8564  149.144   2.7246  143.960   2.7287 5.183884 3.856083 
1 1 1   11   12    7 o   53.663   2.7552   28.678   2.7569   28.439   3.3345   29.194   4.9010   53.318   3.1270   54.009   4.5372 -0.6910515 5.510379 
1 1 1   11   12    8 o  207.447   2.6058  432.121   10.738  445.117   14.498  416.327   15.983  210.922   3.4367  203.971   3.9179 6.951416 5.211637 
1 1 1   11   12    9 o  182.612   2.3378  333.691   8.4535  333.936   11.196  333.365   12.892  182.697   3.0642  182.527   3.5317 0.1701508 4.675668 
1 1 1   11   12   10 o  324.361   3.8353  1055.92   24.707  1035.28   37.005  1072.52   33.188  321.463   5.7557  327.260   5.0706 -5.797150 7.670664 
1 1 1   11   12   11 o  120.825   1.8962  146.509   4.5456  149.936   6.0970  142.220   6.8204  122.425   2.4901  119.226   2.8603 3.198845 3.792351 
1 1 1   11   12   12 o  214.541   2.4515  460.655   10.519  458.699   14.798  462.652   14.954  214.082   3.4562  215.001   3.4776 -0.9193726 4.903010 
1 1 1   11   12   13 o  221.170   2.5152  488.870   11.113  505.419   16.189  474.119   15.284  224.701   3.6023  217.638   3.5112 7.063339 5.030427 
1 1 1   11   12   14 o  282.140   3.3565  799.828   18.882  760.046   27.353  836.043   26.097  275.393   4.9661  288.887   4.5169 -13.49393 6.713003 
1 1 1   11   12   15 o  120.173   2.0389  144.542   4.9003  143.271   6.9036  145.833   6.9568  119.641   2.8851  120.706   2.8817 -1.064850 4.077795 
1 1 1   11   12   16 o  249.175   2.7765  622.047   13.836  624.313   19.657  619.822   19.480  249.624   3.9373  248.727   3.9159 0.8968353 5.553043 
1 1 1   11   12   17 o  142.425   1.9789  203.544   5.5996  207.409   7.5399  198.791   8.3619  143.946   2.6190  140.904   2.9672 3.041656 3.957718 
1 1 1   11   12   18 o  176.336   2.5452  312.405   8.5247  314.237   10.537  308.934   14.502  177.143   2.9742  175.528   4.1310 1.615067 5.090345 
1 1 1   11   12   19 o   82.394   1.6348   67.944   2.6932   68.326   3.8600   67.582   3.7596   82.619   2.3360   82.170   2.2877 0.4494476 3.269628 
1 1 1   11   12   20 o  119.244   2.0190  145.365   4.6923  158.888   6.1714  126.836   7.2240  125.978   2.4494  112.511   3.2103 13.46786 4.038046 
1 1 1   11   12   21 f  169.742   2.1942  289.447   7.4062  296.188   10.020  281.331   10.996  171.946   2.9137  167.538   3.2815 4.408264 4.388423 
1 1 1   11   12   22 o  140.981   1.9726  199.307   5.5312  200.738   7.4562  197.555   8.2483  141.560   2.6336  140.403   2.9374 1.156723 3.945113 
1 1 1   11   12   23 o   66.849   1.7874   44.809   2.3874   42.882   3.3962   46.691   3.3568   65.424   2.5955   68.274   2.4583 -2.849838 3.574875 
1 1 1   11   12   24 o  186.805   2.9279  350.459   10.587  351.387   17.311  349.905   13.382  186.889   4.6313  186.720   3.5833 0.1692505 5.855704 
1 1 1   11   12   25 o   57.422   2.5385   32.696   2.7921   34.540   4.7373   31.714   3.4562   58.615   4.0411   56.229   3.0733 2.386364 5.076960 
1 1 1   11   12   26 o  154.753   2.3096  239.191   7.1304  222.336   9.6849  259.141   10.537  148.831   3.2537  160.674   3.2789 -11.84239 4.619219 
1 1 1   11   12   27 o  100.741   2.0854  100.861   4.1689  109.694   6.3948   94.332   5.4978  104.525   3.0590   96.957   2.8352 7.567467 4.170789 
1 1 1   11   12   28 o   38.043   3.3920   13.989   2.4627   16.787   4.3106   12.634   3.0005   40.695   5.2963   35.390   4.2392 5.305088 6.783913 
1 1 1   11   12   29 o   37.081   3.8240   15.065   2.4413   12.213   4.3979   16.336   2.9351   33.915   6.7228   40.248   3.6462 -6.333096 7.647943 
1 1 1   11   12   30 o   93.252   1.8809   88.804   3.2230   83.837   5.7670   91.060   3.8867   91.225   3.1608   95.279   2.0396 -4.053185 3.761783 
1 1 1   11   12   31 o   60.322   2.2556   37.248   2.4011   35.715   4.6080   37.819   2.8132   59.310   3.8847   61.334   2.2933 -2.024483 4.511108 
1 1 1   11   12   32 o   84.472   1.8233   71.939   2.8775   72.149   5.0728   71.840   3.4941   84.428   3.0042   84.515   2.0671 -0.8692169E-01 3.646652 
1 1 1   11   12   33 o   46.091   3.2288   22.526   2.3130   21.087   5.2329   22.875   2.5786   44.647   5.8604   47.534   2.7124 -2.887554 6.457649 
1 1 1   11   12   34 o   29.863   4.8441   10.960   2.4699   7.7417   5.4163   11.806   2.7753   25.950   8.7739   33.776   4.1083 -7.826519 9.688144 
1 1 1   11   12   35 o   47.769   4.2591   24.293   3.2031   25.834   7.2771   23.923   3.5673   47.450   7.6682   48.088   3.7091 -0.6387901 8.518138 
1 1 1   11   12   36 o   22.569   6.8043   0.0000   0.0000  ?   ?    5.9926   3.3248  ?   ?    22.569   6.8043      ?      ? 
1 1 1   11   12   37 o   18.975   6.8503   0.0000   0.0000  ?   ?    3.9823   3.3394  ?   ?    18.975   6.8503      ?      ? 
1 1 1   11   12   38 o   53.144   4.6834   0.0000   0.0000  ?   ?    31.048   4.9778  ?   ?    53.144   4.6834      ?      ? 
1 1 1   11   13    0 o  206.052   4.0646  420.911   15.608  412.415   18.851  439.438   27.836  202.880   4.6512  209.225   6.6670 0.000000 0.000000 
1 1 1   11   13    1 o  308.948   3.6747  956.271   22.492  949.276   34.174  961.617   29.874  307.929   5.5489  309.967   4.8189 -2.038300 7.349315 
1 1 1   11   13    2 o  138.149   1.8411  190.337   5.0783  200.499   7.4544  181.537   6.9370  141.579   2.6326  134.719   2.5746 6.860382 3.682280 
1 1 1   11   13    3 o  404.854   4.3788  1641.37   35.454  1650.16   50.417  1632.77   49.867  405.925   6.2101  403.783   6.1750 2.141968 8.757627 
1 1 1   11   13    4 o  281.297   3.5690  791.923   20.076  784.297   28.095  799.880   28.698  279.915   5.0184  282.678   5.0760 -2.763794 7.137980 
1 1 1   11   13    5 o  172.305   2.6705  297.368   9.1466  299.902   12.303  294.238   13.676  173.132   3.5532  171.478   3.9876 1.654129 5.340993 
1 1 1   11   13    6 o   56.206   2.5002   31.642   2.6864   31.725   3.3421   31.492   4.5157   56.314   2.9674   56.098   4.0248 0.2156334 5.000448 
1 1 1   11   13    7 o  182.156   2.3710  329.393   8.4517  319.933   10.811  344.263   13.554  178.828   3.0227  185.484   3.6536 -6.656586 4.741942 
1 1 1   11   13    8 o  181.557   2.1677  327.905   7.8385  310.369   10.519  349.799   11.754  176.132   2.9861  186.981   3.1431 -10.84898 4.335432 
1 1 1   11   13    9 o  241.166   2.9376  583.328   14.057  591.668   18.811  572.780   21.154  243.138   3.8683  239.194   4.4220 3.943741 5.875160 
1 1 1   11   13   10 o  127.241   2.1050  160.855   5.3286  172.742   8.0519  151.593   7.1076  131.392   3.0641  123.090   2.8872 8.301826 4.210024 
1 1 1   11   13   11 o  315.209   3.4545  995.238   21.777  1000.51   30.929  990.052   30.668  316.036   4.8933  314.381   4.8774 1.654663 6.908983 
1 1 1   11   13   12 o  290.631   3.2085  845.490   18.641  829.665   25.887  862.536   26.866  287.812   4.4972  293.449   4.5776 -5.637726 6.417086 
1 1 1   11   13   13 o  316.896   3.4657  1006.18   21.963  1014.58   31.333  998.071   30.794  318.193   4.9236  315.599   4.8787 2.593506 6.931331 
1 1 1   11   13   14 o  361.301   5.5708  1310.53   40.158  1264.45   54.578  1364.92   59.299  354.450   7.6989  368.151   8.0537 -13.70078 11.14161 
1 1 1   11   13   15 o  188.359   2.5739  355.337   9.6950  356.271   13.835  354.437   13.590  188.599   3.6679  188.118   3.6120 0.4814301 5.147830 
1 1 1   11   13   16 o  175.290   2.0816  307.618   7.2975  304.831   10.270  310.462   10.372  174.488   2.9428  176.092   2.9449 -1.604065 4.163229 
1 1 1   11   13   17 o  168.669   2.2085  284.671   7.3654  283.307   9.7013  286.528   11.317  168.211   2.8837  169.127   3.3457 -0.9164886 4.416903 
1 1 1   11   13   18 o  142.987   2.2006  208.819   6.1234  225.732   7.9987  184.872   9.5178  150.151   2.6635  135.823   3.5038 14.32837 4.401226 
1 1 1   11   13   19 o   78.278   1.6364   61.098   2.5521   63.934   3.8108   58.791   3.4367   79.917   2.3842   76.640   2.2421 3.276855 3.272852 
1 1 1   11   13   20 o  101.004   1.7549  102.758   3.5205  115.056   4.9344   90.008   5.0244  107.205   2.3014   94.803   2.6499 12.40216 3.509752 
1 1 1   11   13   21 o   99.073   1.6394   98.148   3.2417  100.214   4.7608   96.362   4.4265  100.040   2.3794   98.106   2.2560 1.934715 3.278883 
1 1 1   11   13   22 o  105.973   1.7359  112.057   3.6223  114.834   5.6730  110.146   4.7066  107.064   2.6493  104.882   2.2437 2.181755 3.471793 
1 1 1   11   13   23 o  127.920   2.3338  162.778   5.6421  168.271   9.8034  160.058   6.8992  129.459   3.7863  126.382   2.7295 3.076996 4.667582 
1 1 1   11   13   24 f   73.489   2.8618   52.712   4.0034   59.284   6.9745   49.483   4.8891   76.761   4.5430   70.218   3.4814 6.543724 5.723515 
1 1 1   11   13   25 o  150.232   2.0322  224.671   5.7861  231.612   9.9899  221.167   7.0979  151.898   3.2884  148.567   2.3888 3.330673 4.064451 
1 1 1   11   13   26 o  102.193   1.9466  104.714   3.8688  104.803   6.2485  104.659   4.9268  102.194   3.0572  102.192   2.4106 0.2548218E-02 3.893209 
1 1 1   11   13   27 o   27.838   4.4572   7.6849   2.2200   9.4001   4.2773   7.0524   2.5973   29.723   7.2499   25.954   5.1870 3.768839 8.914394 
1 1 1   11   13   28 o   44.710   3.1120   20.555   2.5441   19.288   4.5805   21.120   3.0594   43.600   5.2529   45.821   3.3384 -2.221642 6.223943 
1 1 1   11   13   29 o   37.996   4.2396   17.178   2.5113   11.408   5.0033   19.121   2.9035   32.441   7.7965   43.551   3.3335 -11.11030 8.479262 
1 1 1   11   13   30 o   60.497   3.0068   38.225   2.7935   35.454   6.4367   38.868   3.1008   58.812   5.4723   62.182   2.4933 -3.370625 6.013541 
1 1 1   11   13   31 o   39.955   2.9846   15.531   2.1751   18.119   4.1377   14.542   2.5569   42.011   4.9245   37.898   3.3734 4.113377 5.969124 
1 1 1   11   13   32 o   80.969   2.2440   65.731   2.9020   67.976   6.5353   65.179   3.2388   81.453   4.0117   80.485   2.0120 0.9674988 4.487985 
1 1 1   11   13   33 o   78.416   2.4634   61.663   3.5301   65.995   6.5668   59.902   4.1865   79.973   4.1056   76.859   2.7235 3.114113 4.926825 
1 1 1   11   13   34 o   51.097   3.2763   29.639   2.6972   23.367   5.5174   31.608   3.0918   46.470   5.9364   55.724   2.7742 -9.253456 6.552656 
1 1 1   11   13   35 o   22.734   5.7415   5.7015   2.9317   4.7582   6.7527   5.9207   3.2545   22.782   9.3185   22.686   6.7100 0.9602737E-01 11.48297 
1 1 1   11   13   36 o   25.824   6.5867   0.0000   0.0000  ?   ?    7.8711   3.4133  ?   ?    25.824   6.5867      ?      ? 
1 1 1   11   13   37 o   27.783   6.3456   0.0000   0.0000  ?   ?    9.1776   3.4501  ?   ?    27.783   6.3456      ?      ? 
1 1 1   11   14    0 o  128.905   2.6157  166.712   6.7276  171.322   9.4561  161.987   9.5734  130.722   3.6230  127.088   3.7738 0.000000 0.000000 
1 1 1   11   14    1 f  307.537   3.6564  947.173   22.257  944.602   33.985  949.103   29.451  307.147   5.5324  307.927   4.7821 -0.7808533 7.312749 
1 1 1   11   14    2 o  415.641   4.8538  1730.40   39.925  1726.50   52.748  1735.62   61.090  415.154   6.3529  416.129   7.3402 -0.9755249 9.707613 
1 1 1   11   14    3 o  312.205   3.4209  975.721   21.361  977.511   30.251  973.941   30.166  312.491   4.8403  311.920   4.8356 0.5708008 6.841856 
1 1 1   11   14    4 o  134.145   1.8592  179.922   4.9868  176.158   6.9582  183.897   7.1505  132.703   2.6217  135.587   2.6369 -2.883453 3.718393 
1 1 1   11   14    5 o  351.176   3.8384  1234.92   26.957  1242.84   38.379  1227.20   37.872  352.286   5.4471  350.066   5.4093 2.220306 7.676712 
1 1 1   11   14    6 o  388.231   4.5394  1514.50   35.061  1467.49   51.871  1554.03   47.573  382.623   6.7784  393.840   6.0397 -11.21674 9.078761 
1 1 1   11   14    7 o  209.547   2.6262  439.253   10.870  438.265   14.284  440.612   16.754  209.280   3.4127  209.814   3.9925 -0.5345459 5.252302 
1 1 1   11   14    8 o  139.125   1.8780  193.341   5.2174  188.599   7.1483  198.746   7.6326  137.303   2.6031  140.946   2.7076 -3.642792 3.755991 
1 1 1   11   14    9 o  146.825   2.0443  216.259   5.9720  221.814   8.1053  209.661   8.8328  148.898   2.7218  144.752   3.0510 4.145737 4.088607 
1 1 1   11   14   10 o  296.152   4.2097  880.713   24.519  886.836   31.957  871.950   38.229  297.478   5.3714  294.827   6.4833 2.651611 8.419322 
1 1 1   11   14   11 o  420.039   4.5550  1766.64   38.209  1831.23   55.898  1710.00   52.348  427.210   6.5423  412.869   6.3395 14.34122 9.109928 
1 1 1   11   14   12 o  233.334   2.8199  545.888   13.133  586.445   18.589  505.470   18.557  242.010   3.8406  224.658   4.1301 17.35101 5.639860 
1 1 1   11   14   13 o  194.756   2.4353  380.386   9.4334  373.866   14.036  385.758   12.740  193.217   3.6322  196.294   3.2450 -3.077209 4.870621 
1 1 1   11   14   14 f  164.188   2.1453  269.495   6.9771  272.564   10.657  267.193   9.2302  164.993   3.2296  163.383   2.8247 1.610016 4.290594 
1 1 1   11   14   15 o  135.450   1.7988  183.448   4.8705  177.606   6.7585  189.760   7.0250  133.210   2.5368  137.691   2.5510 -4.481461 3.597618 
1 1 1   11   14   16 o  194.330   2.4473  379.129   9.4197  372.306   14.285  384.378   12.530  192.755   3.7055  195.906   3.1979 -3.151276 4.894627 
1 1 1   11   14   17 o  108.122   1.6188  116.962   3.4994  121.216   4.9982  112.871   4.9010  110.050   2.2709  106.193   2.3076 3.857201 3.237556 
1 1 1   11   14   18 f  194.993   2.4307  380.203   9.4537  421.714   13.696  342.428   13.065  205.148   3.3381  184.838   3.5343 20.31064 4.861466 
1 1 1   11   14   19 o  189.414   3.1431  359.490   11.907  359.490   11.907  ?   ?   189.414   3.1431  ?   ?       ?      ? 
1 1 1   11   14   20 o   48.948   2.1648   24.068   2.1037   20.490   2.9435   27.804   3.0079   45.214   3.2551   52.683   2.8547 -7.469028 4.329545 
1 1 1   11   14   21 f   98.538   1.7308   97.345   3.4059  103.313   4.8127   91.357   4.8206  101.571   2.3691   95.504   2.5238 6.066895 3.461540 
1 1 1   11   14   22 o  110.481   2.2202  117.809   4.6652  137.049   8.1932  108.579   5.6750  116.868   3.5053  104.093   2.7259 12.77438 4.440496 
1 1 1   11   14   23 f  117.812   2.2174  132.950   4.5953  152.373   9.2608  126.605   5.2929  123.193   3.7587  112.430   2.3539 10.76244 4.434884 
1 1 1   11   14   24 o   95.550   2.3097   87.544   3.4745   98.341   8.1552   85.150   3.8405   98.889   4.1234   92.211   2.0825 6.678780 4.619438 
1 1 1   11   14   25 o   78.557   2.0082   63.096   2.8725   58.927   5.2086   64.918   3.4436   76.607   3.3995   80.507   2.1387 -3.899063 4.016330 
1 1 1   11   14   26 o   99.480   2.2405   99.351   4.4537   98.540   6.1587  100.241   6.4484   99.062   3.1085   99.897   3.2275 -0.8349762 4.481010 
1 1 1   11   14   27 o   54.496   2.5060   30.869   2.4486   27.589   4.4975   32.251   2.9191   52.293   4.3003   56.699   2.5742 -4.406624 5.011938 
1 1 1   11   14   28 f   80.650   2.0331   66.351   3.0967   62.317   5.2550   68.498   3.8330   78.673   3.3398   82.627   2.3194 -3.954483 4.066196 
1 1 1   11   14   29 o   48.859   2.7064   24.257   2.3134   23.856   4.5288   24.399   2.6910   48.457   4.6730   49.261   2.7313 -0.8041573 5.412718 
1 1 1   11   14   30 o   70.689   2.6135   50.978   3.0605   50.029   6.4770   51.251   3.4726   69.997   4.6266   71.382   2.4324 -1.384804 5.227089 
1 1 1   11   14   31 o   73.574   2.3882   52.688   2.6012   58.307   6.5630   51.641   2.8333   75.464   4.3484   71.685   1.9762 3.778854 4.776412 
1 1 1   11   14   32 f   42.923   3.6037   19.101   2.3374   19.338   5.5833   19.051   2.5738   42.509   6.5672   43.337   2.9695 -0.8283539 7.207364 
1 1 1   11   14   33 o   27.503   4.9521   8.2859   2.3142   8.3138   5.4588   8.2798   2.5551   26.794   8.8083   28.211   4.5286 -1.416254 9.904271 
1 1 1   11   14   34 o   35.074   5.4278   16.234   3.0324   10.820   7.1172   17.435   3.3518   29.224   10.054   40.924   4.0951 -11.69995 10.85565 
1 1 1   11   14   35 o   28.400   5.9849   8.3062   2.9443   13.864   7.2003   7.1904   3.2263   31.928   10.091   24.873   6.4375 7.054785 11.96975 
1 1 1   11   14   36 o   55.265   4.4976   0.0000   0.0000  ?   ?    32.587   4.9712  ?   ?    55.265   4.4976      ?      ? 
1 1 1   11   14   37 o   38.912   4.7242   0.0000   0.0000  ?   ?    16.494   3.6765  ?   ?    38.912   4.7242      ?      ? 
1 1 1   11   15    0 o  348.820   5.3863  1220.22   37.537  1225.39   53.248  1215.12   52.924  349.553   7.6246  348.086   7.6102 0.000000 0.000000 
1 1 1   11   15    1 o  306.768   3.6547  937.630   22.028  966.989   34.794  917.990   28.457  310.720   5.5989  302.816   4.6988 7.904449 7.309338 
1 1 1   11   15    2 o  240.753   2.9070  581.032   13.902  572.025   20.827  588.272   18.671  239.055   4.3561  242.451   3.8505 -3.396805 5.813947 
1 1 1   11   15    3 o  302.369   3.9924  929.190   23.475  853.975   37.023  979.760   30.358  291.920   6.3413  312.818   4.8523 -20.89764 7.984804 
1 1 1   11   15    4 o  516.491   5.5679  2675.79   57.501  2639.38   80.229  2714.26   82.454  512.891   7.8213  520.092   7.9268 -7.200500 11.13586 
1 1 1   11   15    5 o  340.522   4.6088  1145.39   28.922  1206.00   52.942  1119.61   34.531  346.694   7.6353  334.349   5.1639 12.34442 9.217560 
1 1 1   11   15    6 o  175.662   2.6517  307.715   9.2890  276.622   12.755  342.825   13.554  166.245   3.8364  185.079   3.6617 -18.83473 5.303364 
1 1 1   11   15    7 o  173.784   2.4568  301.876   8.5310  294.132   11.761  310.474   12.393  171.436   3.4301  176.131   3.5181 -4.694534 4.913548 
1 1 1   11   15    8 o  227.235   2.7716  514.329   12.410  502.299   16.132  531.772   19.425  224.016   3.6006  230.454   4.2146 -6.438644 5.543199 
1 1 1   11   15    9 f  261.916   3.1408  682.225   16.155  662.641   20.815  711.895   25.620  257.256   4.0455  266.576   4.8054 -9.320557 6.281517 
1 1 1   11   15   10 o  266.411   3.2063  711.937   16.930  703.139   25.641  718.738   22.543  264.919   4.8393  267.902   4.2073 -2.983887 6.412509 
1 1 1   11   15   11 o  177.319   2.6416  311.974   8.6370  307.562   10.336  322.185   15.725  175.304   2.9479  179.335   4.3843 -4.030869 5.283194 
1 1 1   11   15   12 o  126.402   1.7580  159.361   4.4364  168.889   6.5158  151.125   6.0573  129.912   2.5078  122.892   2.4645 7.020523 3.516048 
1 1 1   11   15   13 o  185.498   2.4776  344.595   9.1915  346.137   13.042  343.074   12.956  185.910   3.5075  185.086   3.5001 0.8238983 4.955110 
1 1 1   11   15   14 o   90.900   1.8135   82.763   3.2942   86.325   4.6452   79.159   4.6722   92.871   2.5009   88.928   2.6269 3.942543 3.627017 
1 1 1   11   15   15 o  124.819   1.7250  155.733   4.3026  151.204   5.9368  160.742   6.2443  122.912   2.4151  126.727   2.4637 -3.814957 3.449967 
1 1 1   11   15   16 o   98.716   1.8547   97.024   3.5473   99.702   5.8229   95.443   4.4731   99.780   2.9179   97.652   2.2903 2.127838 3.709401 
1 1 1   11   15   17 o  103.912   1.8054  107.609   3.6857  110.710   5.8200  105.533   4.7624  105.146   2.7676  102.679   2.3191 2.466866 3.610737 
1 1 1   11   15   18 o   89.556   2.2862   80.285   4.0948   80.285   4.0948  ?   ?    89.556   2.2862  ?   ?       ?      ? 
1 1 1   11   15   19 o   90.113   1.7188   81.435   3.0884   83.148   4.2323   79.483   4.5167   91.133   2.3221   89.092   2.5349 2.040985 3.437654 
1 1 1   11   15   20 o  127.612   2.0979  159.424   5.2624  183.457   8.4405  144.141   6.7308  135.282   3.1196  119.941   2.8059 15.34116 4.195801 
1 1 1   11   15   21 o  109.410   2.0717  114.019   4.0204  132.974   8.0260  107.669   4.6453  115.127   3.4857  103.694   2.2399 11.43285 4.143360 
1 1 1   11   15   22 o  106.245   1.8297  111.579   3.5765  116.940   6.5599  109.312   4.2664  107.999   3.0370  104.491   2.0415 3.508217 3.659410 
1 1 1   11   15   23 o  116.129   2.1561  132.592   4.2031  140.152   8.9136  130.431   4.7662  118.127   3.7729  114.130   2.0881 3.997337 4.312154 
1 1 1   11   15   24 o  132.173   2.3416  171.514   5.0864  182.218   11.122  168.683   5.7196  134.580   4.1322  129.766   2.2038 4.814041 4.683121 
1 1 1   11   15   25 o  109.924   1.8832  119.344   3.8094  125.797   6.9929  116.620   4.5426  111.949   3.1233  107.899   2.1050 4.050232 3.766435 
1 1 1   11   15   26 o   88.691   2.0864   76.906   3.6110   88.232   5.9306   70.234   4.5521   93.718   3.1641   83.664   2.7205 10.05357 4.172797 
1 1 1   11   15   27 o   99.749   1.8465   99.102   3.4271  101.928   6.1297   97.817   4.1335  100.711   3.0432   98.787   2.0921 1.923546 3.692996 
1 1 1   11   15   28 o   60.067   2.5489   38.550   2.5710   32.445   5.1229   40.606   2.9725   56.539   4.5305   63.596   2.3370 -7.057632 5.097709 
1 1 1   11   15   29 o   57.418   2.9189   32.386   2.5085   35.041   6.2102   31.868   2.7422   58.522   5.3059   56.315   2.4347 2.206749 5.837833 
1 1 1   11   15   30 o   54.014   3.0651   30.472   2.4660   28.685   5.9191   30.847   2.7126   52.667   5.6194   55.361   2.4499 -2.693851 6.130210 
1 1 1   11   15   31 o   90.205   2.2657   85.570   3.1024   78.022   7.2212   87.279   3.4357   87.223   4.1395   93.187   1.8434 -5.964157 4.531401 
1 1 1   11   15   32 o   44.924   3.6127   22.046   2.3672   19.724   5.7039   22.530   2.6018   42.709   6.6776   47.139   2.7597 -4.430000 7.225366 
1 1 1   11   15   33 o   27.048   5.2694   7.1938   2.3103   10.743   5.9332   6.5595   2.5083   29.658   9.1198   24.439   5.2816 5.218866 10.53876 
1 1 1   11   15   34 o   17.560   5.2655   2.0181   2.4787  -2.9032   7.6160   2.6012   2.6214   18.597   8.6134   16.523   6.0592 2.074440 10.53107 
1 1 1   11   15   35 o   28.674   6.2720   8.0317   3.0589   16.306   7.9613   6.5985   3.3133   33.728   10.603   23.620   6.7024 10.10829 12.54391 
1 1 1   11   15   36 o   21.362   7.8716   0.0000   0.0000  ?   ?    5.4290   4.4288  ?   ?    21.362   7.8716      ?      ? 
1 1 1   11   15   37 o   46.865   4.2239   0.0000   0.0000  ?   ?    23.810   3.9591  ?   ?    46.865   4.2239      ?      ? 
1 1 1   11   16    0 o  176.297   4.0446  311.496   14.173  305.663   19.139  318.580   21.089  174.495   5.4961  178.099   5.9352 0.000000 0.000000 
1 1 1   11   16    1 o  116.850   2.0074  136.545   4.5429  136.852   7.4206  136.361   5.7453  116.949   3.1726  116.752   2.4605 0.1961975 4.014878 
1 1 1   11   16    2 o  232.770   2.6305  542.270   12.246  540.978   17.293  543.570   17.344  232.491   3.7190  233.048   3.7212 -0.5561371 5.260996 
1 1 1   11   16    3 o  337.550   4.0049  1144.01   26.827  1122.38   40.336  1161.16   35.924  334.639   6.0268  340.461   5.2758 -5.822327 8.009710 
1 1 1   11   16    4 o  186.986   2.4127  350.310   8.9258  347.085   13.629  352.733   11.812  186.221   3.6592  187.751   3.1455 -1.530273 4.825397 
1 1 1   11   16    5 o  179.575   2.3592  321.948   8.3321  326.925   13.073  318.542   10.813  180.729   3.6167  178.421   3.0302 2.308243 4.718303 
1 1 1   11   16    6 o  252.387   3.4325  642.757   16.524  622.351   27.707  654.021   20.586  249.188   5.5595  255.587   4.0273 -6.399002 6.864928 
1 1 1   11   16    7 o  210.484   2.8303  442.143   11.888  464.283   17.545  423.352   16.163  215.335   4.0738  205.633   3.9301 9.701904 5.660580 
1 1 1   11   16    8 f  147.684   2.0209  216.601   5.8850  208.937   7.6435  227.758   9.2222  144.506   2.6447  150.861   3.0565 -6.354355 4.041884 
1 1 1   11   16    9 o  122.245   1.7513  149.510   4.2812  152.761   6.0777  146.309   6.0316  123.564   2.4593  120.926   2.4939 2.638565 3.502585 
1 1 1   11   16   10 o  103.854   2.3833  103.604   4.2680  116.684   8.8354   99.623   4.8744  107.927   4.0932   99.781   2.4426 8.146500 4.766631 
1 1 1   11   16   11 o  167.051   2.0263  278.431   6.7550  292.429   9.9624  266.518   9.1904  170.923   2.9143  163.180   2.8160 7.742676 4.052550 
1 1 1   11   16   12 o  141.321   2.0625  199.608   5.8246  210.403   8.4242  189.721   8.0621  144.977   2.9054  137.666   2.9281 7.310959 4.124945 
1 1 1   11   16   13 o   91.835   1.7096   84.326   3.1353   77.978   4.3653   91.089   4.5059   88.267   2.4728   95.403   2.3615 -7.135696 3.419280 
1 1 1   11   16   14 o  181.687   2.3265  328.870   8.3044  321.528   10.723  339.874   13.127  179.192   2.9920  184.182   3.5636 -4.989685 4.653077 
1 1 1   11   16   15 o  162.392   2.1326  263.404   6.8321  259.888   8.9260  268.376   10.616  161.107   2.7702  163.678   3.2431 -2.570862 4.265183 
1 1 1   11   16   16 o  206.135   2.5461  426.841   10.470  458.224   14.729  394.781   14.887  213.832   3.4440  198.439   3.7510 15.39380 5.092239 
1 1 1   11   16   17 f   72.398   2.7666   53.790   3.8600   47.531   6.1502   57.858   4.9581   68.810   4.4689   75.986   3.2625 -7.176346 5.533108 
1 1 1   11   16   18 o   72.991   1.7851   53.464   2.6000   55.755   3.6099   50.994   3.7478   74.623   2.4188   71.358   2.6261 3.265411 3.570248 
1 1 1   11   16   19 o  137.224   1.9026  188.753   4.9458  188.274   8.4799  188.999   6.0886  137.054   3.0936  137.395   2.2157 -0.3413086 3.805258 
1 1 1   11   16   20 o  127.546   2.2185  163.122   5.6540  172.172   8.0390  154.263   7.9538  131.054   3.0670  124.037   3.2062 7.017021 4.436943 
1 1 1   11   16   21 o  294.940   4.2469  872.537   24.296  903.935   39.818  853.912   30.667  298.796   6.6630  291.084   5.2677 7.711517 8.493794 
1 1 1   11   16   22 o   91.632   1.9038   85.419   3.1619   81.094   5.8050   87.243   3.7702   89.915   3.2280   93.348   2.0194 -3.433456 3.807670 
1 1 1   11   16   23 o  134.002   2.2358  181.879   5.2345  176.703   10.250  183.706   6.0883  132.585   3.8654  135.419   2.2480 -2.833633 4.471538 
1 1 1   11   16   24 o   91.001   1.9910   83.099   3.4428   82.880   5.8640   83.214   4.2531   90.868   3.2266   91.133   2.3334 -0.2642441 3.981962 
1 1 1   11   16   25 o  104.381   1.9508  106.982   3.8752  116.834   6.7172  102.067   4.7443  107.858   3.1139  100.904   2.3509 6.953285 3.901669 
1 1 1   11   16   26 f   97.198   1.9381   96.126   3.6808   88.109   5.7215  101.787   4.8079   93.650   3.0547  100.747   2.3861 -7.097519 3.876195 
1 1 1   11   16   27 o   53.449   2.4808   28.508   2.3004   29.371   4.6169   28.224   2.6533   53.878   4.2845   53.019   2.5022 0.8589630 4.961657 
1 1 1   11   16   28 o   47.205   3.3636   23.276   2.2344   21.767   5.7438   23.545   2.4255   45.999   6.2434   48.411   2.5051 -2.412403 6.727242 
1 1 1   11   16   29 o   47.943   3.1628   19.980   2.1656   28.804   6.0464   18.682   2.3195   52.818   5.7238   43.068   2.6928 9.750347 6.325588 
1 1 1   11   16   30 o   51.818   2.8896   27.461   2.2330   27.336   5.4289   27.487   2.4498   51.389   5.2822   52.247   2.3445 -0.8588562 5.779147 
1 1 1   11   16   31 o   26.622   4.9996   7.2316   2.2203   8.8959   5.3349   6.8830   2.4418   27.912   8.6609   25.333   4.9974 2.579103 9.999228 
1 1 1   11   16   32 o   21.445   5.0703   4.9343   2.2146   3.3631   5.5298   5.2345   2.4169   21.069   8.5007   21.822   5.5288 -0.7525520 10.14051 
1 1 1   11   16   33 o   27.640   6.0059   6.8331   2.6767   13.883   7.5201   5.8105   2.8642   32.600   10.314   22.680   6.1571 9.920486 12.01186 
1 1 1   11   16   34 o   24.975   5.5439   7.5604   2.5739   4.9820   7.5648   7.8980   2.7373   23.287   9.7274   26.663   5.3215 -3.375895 11.08783 
1 1 1   11   16   35 o   43.921   5.2470   19.322   3.3169   29.083   8.6583   17.643   3.5908   47.104   9.5237   40.738   4.4072 6.366879 10.49398 
1 1 1   11   16   36 o   34.026   4.9993   0.0000   0.0000  ?   ?    12.694   3.4021  ?   ?    34.026   4.9993      ?      ? 
1 1 1   11   17    0 o  172.833   3.8707  287.682   11.542  276.348   13.201  324.463   23.782  166.047   3.9802  179.619   6.6398 0.000000 0.000000 
1 1 1   11   17    1 o  217.934   2.5002  475.357   10.897  472.746   15.325  478.027   15.498  217.329   3.5257  218.538   3.5458 -1.209534 5.000334 
1 1 1   11   17    2 o  182.430   2.8910  323.078   9.8084  360.565   17.886  306.957   11.729  189.730   4.7137  175.130   3.3487 14.60039 5.782094 
1 1 1   11   17    3 o  163.723   2.3141  268.085   7.5666  271.574   11.032  264.986   10.397  164.725   3.3487  162.721   3.1948 2.004105 4.628279 
1 1 1   11   17    4 o  202.961   2.3600  412.030   9.5760  403.758   13.311  420.903   13.786  200.852   3.3137  205.070   3.3613 -4.217606 4.720086 
1 1 1   11   17    5 o  118.400   1.7741  140.193   4.2000  142.905   6.0269  137.631   5.8563  119.513   2.5214  117.288   2.4966 2.225441 3.548286 
1 1 1   11   17    6 o  230.029   2.5977  529.687   11.951  532.219   16.988  527.206   16.814  230.573   3.6840  229.486   3.6635 1.086884 5.195457 
1 1 1   11   17    7 o  175.297   3.4987  307.620   12.266  307.620   12.266  ?   ?   175.297   3.4987  ?   ?       ?      ? 
1 1 1   11   17    8 o  205.120   2.5692  421.259   10.405  421.570   16.054  421.034   13.662  205.164   3.9124  205.077   3.3310 0.8717346E-01 5.138346 
1 1 1   11   17    9 o  159.465   2.3148  254.588   7.3822  250.968   10.408  258.253   10.472  158.324   3.2869  160.607   3.2602 -2.283005 4.629554 
1 1 1   11   17   10 o  119.178   2.0498  142.347   4.6689  141.594   7.8504  142.760   5.8077  118.917   3.3008  119.440   2.4312 -0.5237045 4.099527 
1 1 1   11   17   11 o  170.839   2.1909  292.094   7.4297  293.324   11.227  291.136   9.9100  171.145   3.2800  170.532   2.9056 0.6133575 4.381885 
1 1 1   11   17   12 o  246.310   2.9743  609.047   14.536  614.945   19.428  601.547   21.910  247.707   3.9216  244.912   4.4729 2.794693 5.948613 
1 1 1   11   17   13 o  182.626   2.3023  334.628   8.3618  328.480   12.444  339.690   11.291  181.077   3.4360  184.174   3.0653 -3.097717 4.604592 
1 1 1   11   17   14 o  134.560   1.9304  180.995   5.1212  179.540   6.6883  183.058   7.9618  133.921   2.4971  135.199   2.9445 -1.277954 3.860767 
1 1 1   11   17   15 o   70.721   1.7236   49.988   2.4333   48.833   3.3251   51.318   3.5702   69.845   2.3803   71.596   2.4933 -1.751221 3.447124 
1 1 1   11   17   16 o   93.354   1.6294   87.144   3.0384   93.480   4.3701   81.215   4.2274   96.637   2.2611   90.071   2.3467 6.566116 3.258743 
1 1 1   11   17   17 o  134.059   2.6127  174.273   6.7918  204.244   11.390  157.738   8.4604  142.674   3.9918  125.443   3.3722 17.23084 5.225497 
1 1 1   11   17   18 o  108.908   1.7643  117.406   3.5825  122.579   6.4072  115.053   4.3211  110.604   2.8965  107.211   2.0152 3.393585 3.528548 
1 1 1   11   17   19 o   76.403   1.9256   58.360   2.6573   58.778   4.9826   58.194   3.1413   76.563   3.2539   76.243   2.0600 0.3196793 3.851182 
1 1 1   11   17   20 o   80.948   2.1549   67.110   3.1313   62.459   5.8098   69.013   3.7174   78.881   3.6827   83.016   2.2390 -4.135162 4.309866 
1 1 1   11   17   21 o  235.344   2.9016  557.251   13.504  551.687   20.649  561.409   17.850  234.229   4.4079  236.458   3.7745 -2.229584 5.803129 
1 1 1   11   17   22 o   96.679   1.9785   93.371   3.5962   94.715   6.2855   92.718   4.3848   97.152   3.2349   96.207   2.2788 0.9454041 3.956943 
1 1 1   11   17   23 o  104.992   2.2320  111.365   4.1948  108.941   7.9213  112.309   4.9452  104.109   3.8043  105.874   2.3354 -1.765297 4.463958 
1 1 1   11   17   24 o  110.137   1.9736  123.225   4.2190  114.979   6.7173  128.596   5.4217  107.008   3.1387  113.265   2.3934 -6.256401 3.947113 
1 1 1   11   17   25 o   87.543   2.0038   77.773   3.3532   73.965   5.5676   79.940   4.2005   85.792   3.2448   89.294   2.3521 -3.501839 4.007648 
1 1 1   11   17   26 o   91.379   2.3654   82.814   3.4056   86.006   7.8326   82.070   3.7818   92.277   4.2441   90.482   2.0898 1.794563 4.730727 
1 1 1   11   17   27 o   81.192   3.2656   63.880   3.3602   71.044   10.199   63.008   3.5589   83.152   6.1330   79.232   2.2459 3.920639 6.531265 
1 1 1   11   17   28 o   45.887   3.8190   22.909   2.2412   19.850   6.2939   23.353   2.3984   43.578   7.2214   48.196   2.4882 -4.617943 7.638048 
1 1 1   11   17   29 o   26.952   5.0000   7.4189   2.1544   7.7923   5.7157   7.3570   2.3259   27.057   9.0131   26.847   4.3318 0.2095184 10.00007 
1 1 1   11   17   30 o   41.202   3.4456   15.471   2.0264   20.854   5.5632   14.648   2.1759   44.366   6.2697   38.038   2.8602 6.328350 6.891265 
1 1 1   11   17   31 o   25.528   4.9746   7.7849   2.4024   4.4425   5.7570   8.4897   2.6435   22.476   8.8091   28.580   4.6247 -6.104052 9.949287 
1 1 1   11   17   32 o   41.476   3.9979   19.257   2.3183   17.535   5.6142   19.611   2.5454   39.077   7.4511   43.876   2.9007 -4.799030 7.995800 
1 1 1   11   17   33 o   44.417   5.1999   24.117   2.6744   20.495   7.9421   24.580   2.8403   39.779   9.9886   49.054   2.8951 -9.274876 10.39971 
1 1 1   11   17   34 o   35.201   4.7927   0.0000   0.0000  ?   ?    13.297   3.3741  ?   ?    35.201   4.7927      ?      ? 
1 1 1   11   17   35 o   32.646   6.0361   13.620   3.1844   14.100   8.7414   13.547   3.4193   29.991   11.058   35.301   4.8431 -5.309185 12.07215 
1 1 1   11   17   36 o   38.636   4.5850   0.0000   0.0000  ?   ?    16.338   3.5429  ?   ?    38.636   4.5850      ?      ? 
1 1 1   11   18    0 o  114.822   2.8731  133.634   6.0953  135.716   7.3814  129.171   10.807  116.344   3.1775  113.299   4.7876 0.000000 0.000000 
1 1 1   11   18    1 f  181.747   2.5246  334.510   8.9692  350.892   11.686  311.021   13.992  187.248   3.1204  176.246   3.9696 11.00169 5.049211 
1 1 1   11   18    2 o  233.993   3.3019  553.498   14.599  533.043   24.931  564.173   18.010  230.602   5.4056  237.384   3.7935 -6.781631 6.603837 
1 1 1   11   18    3 o  256.408   3.2916  657.452   16.850  677.841   24.711  639.734   23.036  260.107   4.7501  252.709   4.5579 7.398148 6.583169 
1 1 1   11   18    4 o  171.098   2.0883  292.974   7.1459  293.011   10.134  292.938   10.078  171.109   2.9613  171.088   2.9452 0.2064514E-01 4.176554 
1 1 1   11   18    5 o  216.214   2.4736  468.026   10.696  465.556   15.069  470.534   15.185  215.640   3.4941  216.789   3.5023 -1.149185 4.947247 
1 1 1   11   18    6 o  146.846   2.1630  215.447   6.3254  220.111   9.4339  211.638   8.5259  148.281   3.1811  145.411   2.9316 2.870041 4.325957 
1 1 1   11   18    7 o  154.668   2.6500  237.868   7.8833  233.420   9.8335  245.869   13.188  152.691   3.2201  156.645   4.2096 -3.953766 5.299955 
1 1 1   11   18    8 o  172.908   2.0642  298.703   7.1292  310.169   10.408  288.567   9.7853  176.026   2.9564  169.790   2.8816 6.236053 4.128407 
1 1 1   11   18    9 o  167.398   2.6513  276.306   8.6150  263.349   10.827  298.671   14.224  162.164   3.3382  172.632   4.1199 -10.46840 5.302504 
1 1 1   11   18   10 o  160.767   2.1463  259.796   6.8334  251.200   10.322  266.502   9.1172  158.374   3.2589  163.159   2.7940 -4.784851 4.292587 
1 1 1   11   18   11 o  159.613   2.0947  255.700   6.6626  246.944   9.7493  263.374   9.1262  157.033   3.1042  162.193   2.8134 -5.160339 4.189420 
1 1 1   11   18   12 o  239.851   2.8967  574.097   13.677  591.983   21.466  561.875   17.745  242.929   4.4183  236.774   3.7473 6.154984 5.793353 
1 1 1   11   18   13 o  167.886   2.3115  282.307   7.7588  279.641   10.811  285.139   11.142  167.072   3.2353  168.700   3.3023 -1.628067 4.623082 
1 1 1   11   18   14 o  123.501   1.9537  152.756   4.8112  152.967   6.5578  152.510   7.0803  123.600   2.6528  123.402   2.8688 0.1983566 3.907356 
1 1 1   11   18   15 o   57.627   2.4113   32.176   2.6314   36.689   4.6480   30.047   3.1922   60.484   3.8424   54.769   2.9143 5.714401 4.822537 
1 1 1   11   18   16 o   62.678   2.0853   38.422   2.3317   41.430   4.5347   37.340   2.7186   64.282   3.5272   61.075   2.2256 3.206955 4.170684 
1 1 1   11   18   17 o  196.985   3.0139  388.108   11.398  395.469   19.082  384.025   14.211  198.314   4.8109  195.656   3.6317 2.657883 6.027829 
1 1 1   11   18   18 o  155.219   2.2899  241.586   7.1076  236.367   10.035  246.839   10.068  153.533   3.2681  156.905   3.2084 -3.372070 4.579739 
1 1 1   11   18   19 o  115.718   1.9326  135.684   4.3674  126.774   6.8426  141.809   5.6732  112.448   3.0425  118.989   2.3839 -6.540703 3.865262 
1 1 1   11   18   20 o  107.258   1.8246  117.455   3.6892  108.481   6.2563  122.239   4.5679  104.021   3.0072  110.495   2.0670 -6.473946 3.649124 
1 1 1   11   18   21 o   87.300   1.9700   73.765   3.1988   83.539   5.8484   69.593   3.8211   91.248   3.2047   83.351   2.2921 7.896812 3.940031 
1 1 1   11   18   22 o   44.323   2.9555   19.049   2.3057   21.290   4.6146   18.304   2.6618   45.936   5.0228   42.709   3.1162 3.226982 5.910921 
1 1 1   11   18   23 o  121.197   3.2591  145.388   5.4528  151.936   14.791  144.359   5.8659  122.385   6.0427  120.008   2.4440 2.376755 6.518243 
1 1 1   11   18   24 o   63.840   2.8673   37.188   2.4476   46.523   7.1937   35.966   2.6029   67.773   5.3072   59.907   2.1725 7.866161 5.734618 
1 1 1   11   18   25 o  105.946   2.3368  108.422   3.9246  120.352   9.0991  105.696   4.3501  109.206   4.1660  102.687   2.1181 6.518959 4.673558 
1 1 1   11   18   26 o   44.515   4.2792   21.270   2.7075   19.591   6.5215   21.620   2.9761   42.704   7.9327   46.327   3.2121 -3.623047 8.558319 
1 1 1   11   18   27 o   31.027   5.8488   8.6414   2.5712   12.879   7.9229   8.1426   2.7183   34.209   10.542   27.846   5.0684 6.362648 11.69755 
1 1 1   11   18   28 o   37.254   4.6579   16.116   2.1628   12.917   6.0883   16.578   2.3138   33.962   8.8681   40.546   2.8533 -6.584156 9.315838 
1 1 1   11   18   29 o   36.079   4.4166   12.172   2.2168   16.671   6.0406   11.472   2.3831   38.570   8.0895   33.588   3.5476 4.981579 8.833190 
1 1 1   11   18   30 o   25.734   4.7473   7.6071   2.1475   5.6654   5.1375   8.0182   2.3639   23.561   8.4977   27.907   4.2353 -4.346148 9.494677 
1 1 1   11   18   31 f   51.155   4.4778   23.304   2.7663   35.330   9.3553   22.151   2.8958   55.686   8.4000   46.623   3.1055 9.063068 8.955678 
1 1 1   11   18   32 o   38.208   4.5914   16.037   2.5493   16.649   6.1468   15.909   2.8016   37.134   8.4621   39.282   3.5660 -2.147732 9.182764 
1 1 1   11   18   33 o   52.463   4.6009   28.380   2.8892   34.102   9.2274   27.758   3.0422   52.877   8.7253   52.048   2.9224 0.8290215 9.201751 
1 1 1   11   18   34 o   32.314   5.9508   12.641   3.1516   13.742   8.2299   12.451   3.4116   30.708   10.787   33.921   5.0288 -3.212402 11.90163 
1 1 1   11   18   35 o   18.759   5.6807   2.6422   3.0722   1.9184   7.8270   2.7741   3.3403   20.388   9.1676   17.130   6.7108 3.257456 11.36132 
1 1 1   11   19    0 o  245.502   3.8986  604.428   19.118  616.147   27.319  593.181   26.764  247.836   5.5176  243.168   5.5094 0.000000 0.000000 
1 1 1   11   19    1 o  160.580   2.2664  258.198   7.2774  253.680   10.330  262.651   10.254  159.182   3.2446  161.977   3.1653 -2.794510 4.532870 
1 1 1   11   19    2 o  115.506   2.0080  133.803   4.5844  131.744   7.0142  135.338   6.0572  114.721   3.0571  116.291   2.6043 -1.570747 4.015978 
1 1 1   11   19    3 o   56.033   1.8324   31.441   2.0424   31.221   3.0453   31.621   2.7536   55.853   2.7262   56.214   2.4492 -0.3615417 3.664791 
1 1 1   11   19    4 o  187.092   2.4014  347.210   8.7964  366.190   14.113  335.151   11.249  191.212   3.6904  182.973   3.0739 8.239578 4.802891 
1 1 1   11   19    5 o  203.229   3.0462  413.924   12.173  413.941   15.833  413.898   19.039  203.275   3.8944  203.184   4.6851 0.9117126E-01 6.092330 
1 1 1   11   19    6 o  254.973   3.3102  651.659   16.876  660.885   24.190  642.911   23.555  256.726   4.7113  253.219   4.6512 3.506454 6.620393 
1 1 1   11   19    7 o  201.070   2.7002  405.087   10.858  402.777   15.379  407.383   15.333  200.497   3.8352  201.643   3.8019 -1.146652 5.400319 
1 1 1   11   19    8 o  192.592   2.2363  371.242   8.6108  364.392   11.981  378.561   12.384  190.757   3.1403  194.427   3.1849 -3.669357 4.472676 
1 1 1   11   19    9 o  171.427   2.0615  293.400   7.0551  280.785   9.6315  308.005   10.364  167.465   2.8757  175.389   2.9545 -7.923676 4.122899 
1 1 1   11   19   10 o   61.070   1.7607   36.955   2.1257   35.011   2.7727   39.728   3.3109   59.144   2.3440   62.996   2.6279 -3.851597 3.521383 
1 1 1   11   19   11 o  134.345   1.9766  179.521   5.1551  185.656   8.4317  175.859   6.5144  136.145   3.0966  132.544   2.4575 3.601120 3.953225 
1 1 1   11   19   12 o  104.692   1.7136  108.532   3.5569  118.502   5.4809  101.278   4.6751  108.797   2.5189  100.588   2.3239 8.208603 3.427122 
1 1 1   11   19   13 o  132.621   1.8618  175.020   4.6456  179.309   8.1288  172.940   5.6613  133.792   3.0378  131.450   2.1534 2.341339 3.723660 
1 1 1   11   19   14 o  172.728   2.4000  298.843   8.2788  302.657   12.074  295.459   11.373  173.758   3.4744  171.698   3.3120 2.059479 4.800063 
1 1 1   11   19   15 o  166.541   2.1237  281.081   6.8377  264.941   11.032  291.149   8.7131  162.570   3.3930  170.512   2.5550 -7.942062 4.247437 
1 1 1   11   19   16 o   94.761   1.8482   87.839   3.2810   95.910   5.8731   84.178   3.9558   97.826   3.0018   91.696   2.1570 6.129265 3.696451 
1 1 1   11   19   17 o   89.379   1.9215   80.499   3.2526   78.587   5.5487   81.499   4.0146   88.538   3.1335   90.220   2.2249 -1.681648 3.843075 
1 1 1   11   19   18 o  134.150   2.0183  180.598   5.2854  179.331   8.4340  181.417   6.7825  133.728   3.1534  134.571   2.5200 -0.8432617 4.036658 
1 1 1   11   19   19 o  153.150   2.2806  239.751   6.3548  224.230   11.543  246.501   7.6123  149.428   3.8624  156.873   2.4263 -7.444962 4.561248 
1 1 1   11   19   20 o   86.843   1.9309   75.543   3.0195   75.717   5.6828   75.475   3.5642   86.868   3.2710   86.818   2.0527 0.4969025E-01 3.861703 
1 1 1   11   19   21 o   76.372   2.1409   57.431   2.9780   61.144   5.5782   55.951   3.5220   78.018   3.5749   74.726   2.3566 3.291222 4.281773 
1 1 1   11   19   22 o   84.168   2.4608   65.034   2.8612   79.997   8.0667   62.881   3.0602   89.095   4.5270   79.241   1.9309 9.853409 4.921625 
1 1 1   11   19   23 o   57.776   5.3002   36.947   2.8673   32.075   10.845   37.313   2.9731   54.549   10.316   61.002   2.4369 -6.452759 10.60033 
1 1 1   11   19   24 o   70.679   2.9115   54.182   2.9012   45.104   7.2307   55.924   3.1673   66.662   5.4234   74.697   2.1201 -8.034500 5.823040 
1 1 1   11   19   25 o   49.383   3.5892   22.371   2.5592   28.501   6.8729   21.385   2.7575   52.658   6.5260   46.109   2.9902 6.548893 7.178422 
1 1 1   11   19   26 o   29.254   5.0055   8.4863   2.2828   9.6445   5.8454   8.2779   2.4797   29.933   9.0217   28.574   4.3391 1.358292 10.01097 
1 1 1   11   19   27 o   66.397   2.7937   44.514   2.4785   45.068   6.9166   44.432   2.6548   66.264   5.2190   66.529   1.9952 -0.2650375 5.587373 
1 1 1   11   19   28 o   33.896   4.6369   10.263   2.2043   15.577   6.1365   9.4760   2.3619   37.280   8.4275   30.513   3.8704 6.767370 9.273735 
1 1 1   11   19   29 o   32.246   5.6754   10.999   2.0928   11.849   8.3002   10.942   2.1626   31.695   10.861   32.798   3.2969 -1.103468 11.35075 
1 1 1   11   19   30 o   80.875   2.0792   0.0000   0.0000  ?   ?    65.951   3.3632  ?   ?    80.875   2.0792      ?      ? 
1 1 1   11   19   31 o   55.028   3.2658   32.771   2.5235   30.260   6.4152   33.230   2.7447   52.791   6.0760   57.265   2.3965 -4.473770 6.531552 
1 1 1   11   19   32 o   20.339   5.6301   3.7564   2.4654   2.4242   7.7119   3.9080   2.6020   21.793   9.4800   18.885   6.0762 2.907885 11.26016 
1 1 1   11   19   33 o   40.573   5.5182   18.129   2.6860   22.260   8.4793   17.668   2.8318   39.885   10.489   41.261   3.4316 -1.376339 11.03634 
1 1 1   11   19   34 o   31.748   6.3064   12.732   3.6098   15.475   8.1915   12.071   4.0213   31.613   10.790   31.883   6.5313 -0.2703495 12.61282 
1 1 1   11   19   35 o   34.002   5.6256   18.678   3.3589   9.2594   8.8885   20.247   3.6279   24.702   10.442   43.302   4.1890 -18.60000 11.25110 
1 1 1   11   20    0 o  115.043   2.6312  132.654   6.0325  123.864   8.3578  142.213   8.7161  111.053   3.7725  119.034   3.6689 0.000000 0.000000 
1 1 1   11   20    1 o  231.779   3.0491  537.455   14.112  521.203   19.322  556.040   20.662  228.040   4.2365  235.518   4.3864 -7.478516 6.098232 
1 1 1   11   20    2 o  140.991   2.2305  197.535   6.2653  181.201   8.4278  217.715   9.3673  134.526   3.1324  147.456   3.1763 -12.93002 4.461060 
1 1 1   11   20    3 o  141.336   1.9404  198.683   5.4273  191.627   7.1200  208.468   8.3849  138.369   2.5728  144.303   2.9053 -5.934647 3.880768 
1 1 1   11   20    4 o   78.710   2.2652   61.953   3.4822   61.637   4.4618   62.445   5.5698   78.466   2.8431   78.954   3.5272 -0.4887314 4.530418 
1 1 1   11   20    5 o   77.697   2.1234   60.289   3.2825   58.982   4.4015   61.926   4.9272   76.755   2.8672   78.638   3.1328 -1.883545 4.246813 
1 1 1   11   20    6 o  101.860   2.0457  103.865   4.1670  106.050   5.9310  101.735   5.8557  102.919   2.8814  100.802   2.9046 2.116714 4.091326 
1 1 1   11   20    7 o  236.731   3.4809  565.032   16.230  578.213   21.324  546.880   25.024  240.107   4.4405  233.355   5.3618 6.752975 6.961818 
1 1 1   11   20    8 o  183.415   2.8756  337.093   10.311  336.371   13.245  338.205   16.428  183.215   3.6145  183.614   4.4735 -0.3985291 5.751280 
1 1 1   11   20    9 o  162.332   2.4251  264.573   7.4005  262.472   12.867  265.612   9.0464  161.794   3.9764  162.870   2.7772 -1.076065 4.850233 
1 1 1   11   20   10 o   84.530   1.9085   70.847   3.0735   73.819   5.2619   69.309   3.7867   85.846   3.0647   83.213   2.2753 2.632507 3.816982 
1 1 1   11   20   11 o  183.944   2.8058  325.927   9.6337  376.422   17.561  304.187   11.522  193.652   4.5341  174.235   3.3066 19.41666 5.611699 
1 1 1   11   20   12 o  105.237   1.9604  111.241   3.6152  110.229   7.0853  111.597   4.2036  104.874   3.3780  105.599   1.9904 -0.7250137 3.920773 
1 1 1   11   20   13 o  155.790   2.0399  245.773   6.1357  232.623   9.9443  253.856   7.7969  152.350   3.2636  159.229   2.4483 -6.878632 4.079878 
1 1 1   11   20   14 o  141.885   2.0287  200.736   5.6032  205.757   9.0800  197.648   7.1206  143.283   3.1686  140.487   2.5343 2.795715 4.057368 
1 1 1   11   20   15 o   58.961   2.2155   35.608   2.2548   33.338   4.4540   36.391   2.6146   57.632   3.8642   60.289   2.1684 -2.657211 4.430977 
1 1 1   11   20   16 o  189.958   2.3448  354.822   8.3609  382.164   14.862  342.163   10.113  195.121   3.8085  184.796   2.7362 10.32492 4.689535 
1 1 1   11   20   17 o  151.282   2.1119  226.636   6.1810  240.290   10.253  218.840   7.7470  154.774   3.3122  147.790   2.6210 6.984375 4.223789 
1 1 1   11   20   18 o  153.964   2.3884  244.066   7.0729  212.310   11.263  264.746   9.0886  145.399   3.8730  162.529   2.7960 -17.13063 4.776820 
1 1 1   11   20   19 o  113.180   2.5188  128.687   5.1999  128.438   9.5646  128.792   6.1954  113.008   4.2318  113.351   2.7328 -0.3435898 5.037535 
1 1 1   11   20   20 o  143.132   2.5230  205.587   6.3843  206.242   12.374  205.349   7.4530  143.136   4.3223  143.127   2.6036 0.8529663E-02 5.045939 
1 1 1   11   20   21 o  110.144   2.4334  128.203   4.3122  111.182   9.2079  132.985   4.8805  105.066   4.3819  115.223   2.1178 -10.15654 4.866895 
1 1 1   11   20   22 o  158.143   2.6204  246.983   7.2364  261.237   14.477  242.235   8.3551  160.898   4.4987  155.387   2.6885 5.511246 5.240843 
1 1 1   11   20   23 f   79.536   2.0565   0.0000   0.0000  ?   ?    63.393   3.2714  ?   ?    79.536   2.0565      ?      ? 
1 1 1   11   20   24 o   40.948   5.8540   19.358   2.3202   15.616   9.3106   19.606   2.3958   37.715   11.390   44.180   2.7114 -6.464695 11.70800 
1 1 1   11   20   25 o   50.448   3.5306   23.906   2.2986   28.669   6.9514   23.321   2.4356   52.715   6.5933   48.180   2.5276 4.535389 7.061210 
1 1 1   11   20   26 o   84.841   2.0651   0.0000   0.0000  ?   ?    72.254   3.5040  ?   ?    84.841   2.0651      ?      ? 
1 1 1   11   20   27 o   71.679   2.6550   52.501   2.6102   51.718   7.0140   52.627   2.8121   70.964   4.9419   72.394   1.9422 -1.430183 5.309911 
1 1 1   11   20   28 o   99.699   2.3554  100.212   3.8876  102.539   8.3173   99.561   4.3975   99.980   4.1595   99.419   2.2116 0.5615463 4.710882 
1 1 1   11   20   29 o   69.531   2.7171   48.919   2.5580   50.550   7.0412   48.671   2.7456   69.537   5.0629   69.525   1.9746 0.1222992E-01 5.434296 
1 1 1   11   20   30 f   45.749   5.7813   25.553   2.5435   22.125   9.5216   25.816   2.6394   41.049   11.263   50.449   2.6159 -9.400497 11.56251 
1 1 1   11   20   31 o   30.677   5.1102   9.9475   2.3135   12.113   6.2916   9.6090   2.4878   30.983   9.3640   30.371   4.0956 0.6117554 10.22046 
1 1 1   11   20   32 o   39.595   5.9472   18.707   3.8438   20.309   8.4537   18.290   4.3157   38.099   10.672   41.091   5.2514 -2.992485 11.89435 
1 1 1   11   20   33 o   36.515   5.8303   15.157   2.7197   18.672   8.6327   14.770   2.8656   35.492   11.018   37.539   3.8168 -2.047413 11.66053 
1 1 1   11   20   34 o   21.421   6.1500   4.5151   3.3611   6.8231   8.1276   4.0390   3.6915   23.705   10.001   19.137   7.1602 4.568371 12.30009 
1 1 1   11   21    0 o  138.118   2.5936  190.660   7.0962  186.069   9.4074  196.720   10.809  136.216   3.4581  140.021   3.8663 0.000000 0.000000 
1 1 1   11   21    1 o  233.929   2.8606  546.047   13.159  561.989   20.718  535.268   17.036  236.731   4.3759  231.128   3.6855 5.602417 5.721150 
1 1 1   11   21    2 o  109.186   2.3453  114.183   4.1544  128.464   9.3751  110.693   4.6343  113.199   4.1410  105.173   2.2032 8.025917 4.690588 
1 1 1   11   21    3 o  224.173   3.6566  504.207   16.370  510.617   23.874  498.519   22.489  225.495   5.2938  222.850   5.0458 2.644760 7.313257 
1 1 1   11   21    4 o  149.208   2.4534  223.140   7.2941  198.557   10.192  248.949   10.443  140.769   3.6202  157.648   3.3122 -16.87944 4.906802 
1 1 1   11   21    5 o  366.496   5.2191  1351.01   37.319  1337.53   47.683  1372.32   59.953  364.482   6.5413  368.510   8.1345 -4.028137 10.43828 
1 1 1   11   21    6 o  141.597   2.2034  200.628   6.2362  206.369   9.0092  195.348   8.6411  143.538   3.1383  139.656   3.0937 3.882034 4.406787 
1 1 1   11   21    7 o   85.277   2.0571   71.406   3.4736   84.412   5.3789   62.101   4.5495   91.808   2.9294   78.747   2.8887 13.06061 4.114135 
1 1 1   11   21    8 o   78.233   2.2748   61.207   3.5324   62.198   5.3539   60.443   4.7007   78.784   3.3978   77.681   3.0256 1.102608 4.549676 
1 1 1   11   21    9 o   89.493   2.0120   80.084   3.5957   74.037   4.9879   86.627   5.1882   85.978   2.9007   93.007   2.7891 -7.029266 4.024080 
1 1 1   11   21   10 o   77.432   2.1136   60.021   3.2696   60.866   4.7498   59.261   4.5076   77.947   3.0468   76.918   2.9302 1.029549 4.227130 
1 1 1   11   21   11 o   41.989   2.8944   18.140   1.8444   17.006   4.3408   18.390   2.0375   41.120   5.2783   42.858   2.3770 -1.738514 5.788807 
1 1 1   11   21   12 o   69.405   2.1073   48.881   2.8191   45.848   4.5752   50.738   3.5794   67.628   3.3826   71.183   2.5142 -3.554779 4.214643 
1 1 1   11   21   13 o   51.069   2.3277   25.690   2.1209   27.162   4.1046   25.154   2.4772   52.021   3.9452   50.117   2.4714 1.903370 4.655356 
1 1 1   11   21   14 o  171.197   2.2589  288.878   7.4336  311.500   12.568  276.705   9.2191  176.210   3.5662  166.183   2.7738 10.02763 4.517888 
1 1 1   11   21   15 o   55.778   3.3608   28.431   2.6959   35.612   7.2665   27.285   2.9030   59.376   6.1191   52.181   2.7817 7.195717 6.721675 
1 1 1   11   21   16 o   86.453   2.5215   74.247   3.4510   76.261   7.8713   73.768   3.8397   87.078   4.5197   85.828   2.2368 1.249763 5.042946 
1 1 1   11   21   17 o   96.955   2.3865   94.605   3.3160   93.889   8.5024   94.733   3.6011   96.628   4.3996   97.283   1.8509 -0.6551819 4.773047 
1 1 1   11   21   18 o  127.887   3.0736  172.565   4.9955  154.302   14.350  175.083   5.3288  123.542   5.8075  132.232   2.0150 -8.689674 6.147164 
1 1 1   11   21   19 o   52.580   3.6720   27.975   2.2275   27.830   7.3252   27.990   2.3382   52.300   7.0030   52.859   2.2117 -0.5594788 7.343989 
1 1 1   11   21   20 f   81.283   2.7074   65.055   3.1848   68.453   8.1819   64.448   3.4574   82.356   4.9674   80.210   2.1552 2.146576 5.414808 
1 1 1   11   21   21 o   67.488   3.0433   44.408   2.6162   47.935   7.8564   43.968   2.7745   68.734   5.7151   66.243   2.0942 2.490822 6.086672 
1 1 1   11   21   22 o   62.948   3.3994   41.368   2.6566   38.414   7.9010   41.744   2.8208   61.362   6.4380   64.535   2.1855 -3.172832 6.798861 
1 1 1   11   21   23 f   42.234   5.8537   12.466   2.4649   28.271   10.909   11.616   2.5304   50.521   11.098   33.946   3.7271 16.57531 11.70732 
1 1 1   11   21   24 o   43.823   4.7499   22.658   2.3003   17.136   7.0976   23.307   2.4316   39.481   9.1583   48.165   2.5242 -8.683414 9.499829 
1 1 1   11   21   25 o   74.850   2.4697   54.571   2.6380   59.556   6.9461   53.730   2.8517   76.515   4.5390   73.185   1.9483 3.330482 4.939457 
1 1 1   11   21   26 o   47.135   4.3953   25.454   2.6550   20.583   6.9405   26.288   2.8735   43.211   8.3281   51.058   2.8140 -7.846699 8.790636 
1 1 1   11   21   27 o   60.774   3.0328   41.178   2.4358   33.474   6.4708   42.449   2.6292   56.581   5.7182   64.968   2.0235 -8.386902 6.065642 
1 1 1   11   21   28 o   36.807   2.8371   0.0000   0.0000  ?   ?    13.728   2.0885  ?   ?    36.807   2.8371      ?      ? 
1 1 1   11   21   29 o   31.904   5.7458   12.425   2.6557   9.3745   8.3961   12.764   2.7994   28.624   10.781   35.183   3.9783 -6.558901 11.49155 
1 1 1   11   21   30 o   42.866   5.9647   17.964   2.5236   27.024   10.315   17.387   2.6027   44.528   11.504   41.203   3.1583 3.324333 11.92931 
1 1 1   11   21   31 o   37.986   5.7009   16.082   2.4737   18.819   8.6008   15.835   2.5829   36.766   10.916   39.206   3.2940 -2.439720 11.40180 
1 1 1   11   21   32 o   27.422   6.1336   8.8866   3.1180   10.577   7.9933   8.5833   3.3863   27.720   10.497   27.123   6.3483 0.5965557 12.26714 
1 1 1   11   21   33 o   23.458   5.8213   7.0307   3.0297   4.0420   8.2810   7.4926   3.2554   21.950   9.6800   24.965   6.4688 -3.015160 11.64250 
1 1 1   11   22    0 o   27.591   5.1561   12.275   2.3742   14.763   2.7141   4.1683   4.8995   37.885   3.6443   17.298   9.6468 0.000000 0.000000 
1 1 1   11   22    1 o  199.522   3.8057  399.079   15.187  399.079   15.187  ?   ?   199.522   3.8057  ?   ?       ?      ? 
1 1 1   11   22    2 o  223.808   3.5608  453.944   14.662  387.791   17.151  633.552   28.261  196.600   4.3620  251.016   5.6293 -54.41580 7.121511 
1 1 1   11   22    3 o  179.045   2.5137  321.152   8.9994  328.073   12.888  314.566   12.572  180.926   3.5617  177.164   3.5481 3.762085 5.027403 
1 1 1   11   22    4 o   88.366   2.0353   78.289   3.5923   82.267   5.0565   74.236   5.1045   90.638   2.7894   86.093   2.9645 4.544975 4.070527 
1 1 1   11   22    5 o   49.053   2.7878   24.075   2.7153   23.684   3.6152   24.581   4.1127   48.605   3.7190   49.502   4.1541 -0.8966141 5.575618 
1 1 1   11   22    6 o  149.381   2.2624  223.218   6.7525  231.259   9.8181  216.000   9.3018  151.927   3.2312  146.835   3.1674 5.092316 4.524738 
1 1 1   11   22    7 o  136.857   2.3884  187.451   6.3989  188.912   10.165  186.492   8.2353  137.269   3.7027  136.445   3.0178 0.8234558 4.776710 
1 1 1   11   22    8 o  159.750   2.9432  248.479   9.2619  209.747   11.939  307.022   14.678  144.583   4.1287  174.916   4.1957 -30.33304 5.886461 
1 1 1   11   22    9 o  195.420   3.7141   0.0000   0.0000  ?   ?   382.984   14.516  ?   ?   195.420   3.7141      ?      ? 
1 1 1   11   22   10 o  129.995   3.3019  168.173   6.8586  172.463   15.443  167.119   7.6549  130.838   5.9016  129.153   2.9635 1.685059 6.603856 
1 1 1   11   22   11 o  100.554   3.2985   96.316   4.9220  109.732   12.495   93.852   5.3550  104.318   5.9889   96.791   2.7663 7.527039 6.596951 
1 1 1   11   22   12 o  113.977   2.3770  125.527   4.5251  138.997   9.7704  121.849   5.1058  117.642   4.1526  110.311   2.3143 7.331108 4.753940 
1 1 1   11   22   13 o  159.470   2.7212  258.026   8.4020  243.866   13.513  266.950   10.727  155.782   4.3373  163.157   3.2875 -7.375122 5.442385 
1 1 1   11   22   14 o  141.361   2.4770  195.521   5.9504  210.052   12.446  191.216   6.7748  144.557   4.3049  138.164   2.4517 6.392365 4.954090 
1 1 1   11   22   15 o   85.752   2.5041   69.753   2.8334   79.309   8.2833   68.487   3.0153   88.785   4.6648   82.718   1.8227 6.067078 5.008263 
1 1 1   11   22   16 o   98.793   2.6280  100.354   4.4208   93.488   8.8945  102.606   5.0946   96.386   4.6140  101.200   2.5171 -4.814026 5.255926 
1 1 1   11   22   17 f  120.274   2.2855  157.616   4.5323  123.010   9.0779  169.106   5.2309  110.596   4.1041  129.952   2.0126 -19.35573 4.570991 
1 1 1   11   22   18 o  175.427   2.7232  294.591   7.7208  334.899   17.543  284.908   8.5983  182.256   4.8127  168.598   2.5499 13.65800 5.446469 
1 1 1   11   22   19 o  154.908   2.4329   0.0000   0.0000  ?   ?   240.507   7.5374  ?   ?   154.908   2.4329      ?      ? 
1 1 1   11   22   20 o   95.420   3.6168   96.035   4.4193   87.031   12.604   97.297   4.7189   92.327   6.8256   98.512   2.3951 -6.185188 7.233640 
1 1 1   11   22   21 o   59.919   3.3033   33.891   2.4690   39.471   7.7271   33.256   2.6056   62.243   6.2072   57.596   2.2619 4.646252 6.606502 
1 1 1   11   22   22 o   46.695   4.4280   24.231   2.7590   20.322   6.9973   24.950   3.0023   43.570   8.3276   49.820   3.0131 -6.250191 8.855926 
1 1 1   11   22   23 o   50.361   3.6262   24.321   2.2987   27.899   7.0759   23.899   2.4305   51.945   6.8109   48.776   2.4915 3.169025 7.252306 
1 1 1   11   22   24 o   46.271   4.3589   25.208   2.2617   18.902   6.7473   26.006   2.4006   41.660   8.3927   50.882   2.3590 -9.221970 8.717894 
1 1 1   11   22   25 o   54.361   4.8993   34.695   2.4002   27.510   9.1379   35.227   2.4875   49.505   9.5708   59.217   2.1003 -9.711670 9.798576 
1 1 1   11   22   26 o   79.936   2.5099   60.465   2.9093   71.752   7.6495   58.556   3.1457   83.563   4.5771   76.309   2.0612 7.253410 5.019770 
1 1 1   11   22   27 o   31.580   4.8899   11.785   2.2901   9.3561   5.8397   12.227   2.4895   28.552   9.0944   34.607   3.5968 -6.055157 9.779840 
1 1 1   11   22   28 o   38.424   4.4071   15.746   2.3224   16.572   6.0207   15.601   2.5173   37.741   8.2055   39.106   3.2185 -1.364964 8.814119 
1 1 1   11   22   29 o   45.358   4.6370   27.432   2.7129   16.335   6.4140   29.850   2.9939   36.566   8.8525   54.150   2.7644 -17.58403 9.274097 
1 1 1   11   22   30 o   43.882   5.8745   20.943   2.5634   25.476   9.9117   20.618   2.6537   42.870   11.371   44.895   2.9554 -2.025555 11.74904 
1 1 1   11   22   31 o   32.620   5.8448   12.316   2.6565   14.426   8.4409   12.084   2.7987   31.390   10.934   33.850   4.1339 -2.459620 11.68952 
1 1 1   11   22   32 o   14.767   5.0195  -1.4860   2.6237  -4.8113   8.3961  -1.1261   2.7621   17.815   8.5039   11.718   5.3354 6.096728 10.03909 
1 1 1   11   22   33 o   19.306   5.7695   3.3567   3.0102   2.1096   8.6008   3.5308   3.2134   20.641   9.4024   17.972   6.6891 2.669283 11.53907 
1 1 1   11   23    0 o   94.497   3.4407   84.186   5.4204  101.419   11.836   79.613   6.0973  100.015   5.9613   88.979   3.4374 0.000000 0.000000 
1 1 1   11   23    1 o   43.133   5.3259   15.949   2.5349   15.336   2.6357   23.500   9.2530   39.120   3.3688   47.147   10.105 -8.027187 10.65190 
1 1 1   11   23    2 f   44.842   4.4481   19.523   3.7874   22.577   6.6666   18.068   4.6022   47.295   7.0479   42.389   5.4285 4.906178 8.896122 
1 1 1   11   23    3 o  134.194   2.4662  178.221   5.7376  185.080   11.561  175.980   6.6090  135.809   4.2564  132.579   2.4925 3.230484 4.932470 
1 1 1   11   23    4 o  159.762   2.5951  255.125   7.4599  257.714   14.085  254.115   8.7947  160.232   4.3951  159.291   2.7606 0.9408875 5.190155 
1 1 1   11   23    5 o   79.450   2.9714   69.475   3.6199   53.927   7.9801   73.503   4.0618   73.216   5.4497   85.685   2.3702 -12.46938 5.942847 
1 1 1   11   23    6 o  148.640   2.6887   0.0000   0.0000  ?   ?   221.271   7.9930  ?   ?   148.640   2.6887      ?      ? 
1 1 1   11   23    7 o  136.233   3.1764  202.521   6.8039  160.441   14.599  214.198   7.6902  126.218   5.7832  146.248   2.6292 -20.02940 6.352778 
1 1 1   11   23    8 o   81.887   3.5521   64.106   3.5669   71.748   11.293   63.259   3.7594   84.288   6.6990   79.487   2.3648 4.800926 7.104154 
1 1 1   11   23    9 o   75.585   3.9130   57.706   4.2490   57.321   10.852   57.776   4.6176   75.244   7.2110   75.926   3.0409 -0.6822357 7.825922 
1 1 1   11   23   10 o  104.454   3.3324  116.305   4.7423  100.843   12.463  118.923   5.1281   99.933   6.2358  108.976   2.3529 -9.043365 6.664878 
1 1 1   11   23   11 o  131.644   2.8263   0.0000   0.0000  ?   ?   173.658   7.4413  ?   ?   131.644   2.8263      ?      ? 
1 1 1   11   23   12 o  121.755   2.4762  152.693   5.2610  140.606   10.176  157.102   6.1461  118.275   4.3019  125.236   2.4538 -6.961479 4.952478 
1 1 1   11   23   13 o  112.471   2.5282  124.985   5.1405  131.553   9.7248  122.439   6.0557  114.407   4.2501  110.536   2.7392 3.871063 5.056365 
1 1 1   11   23   14 o   46.385   4.7816   25.702   2.6648   17.826   7.3089   26.909   2.8618   40.951   9.1558   51.818   2.7614 -10.86654 9.563155 
1 1 1   11   23   15 o   60.689   3.7092   44.126   2.7012   28.919   7.5848   46.335   2.8907   53.357   7.1076   68.022   2.1249 -14.66470 7.418469 
1 1 1   11   23   16 o  149.409   2.3667   0.0000   0.0000  ?   ?   223.669   7.0721  ?   ?   149.409   2.3667      ?      ? 
1 1 1   11   23   17 o   86.789   1.9409   0.0000   0.0000  ?   ?    75.424   3.3690  ?   ?    86.789   1.9409      ?      ? 
1 1 1   11   23   18 o   37.271   5.4341   17.435   2.3530   10.404   7.7171   18.156   2.4706   32.004   10.473   42.538   2.9040 -10.53438 10.86812 
1 1 1   11   23   19 o   66.474   3.2462   45.615   2.6734   43.327   8.0215   45.900   2.8355   65.266   6.1453   67.683   2.0947 -2.416580 6.492455 
1 1 1   11   23   20 o  106.991   2.4621  112.231   3.9757  119.691   9.7258  110.735   4.3563  108.864   4.4669  105.118   2.0721 3.745956 4.924139 
1 1 1   11   23   21 o   51.182   3.6950   23.426   2.3936   31.023   7.5758   22.584   2.5229   54.940   6.8947   47.424   2.6599 7.515667 7.389957 
1 1 1   11   23   22 o   47.767   5.3737   22.361   2.8454   26.486   9.7070   21.973   2.9761   48.832   10.264   46.703   3.1863 2.129440 10.74748 
1 1 1   11   23   23 o   86.062   2.5302   74.804   3.1426   74.854   7.9898   74.794   3.4181   85.776   4.6574   86.348   1.9793 -0.5727692 5.060488 
1 1 1   11   23   24 o   65.819   3.9773   45.042   2.8554   44.296   9.8733   45.110   2.9828   64.644   7.6367   66.994   2.2262 -2.349937 7.954576 
1 1 1   11   23   25 o   72.356   2.7043   47.836   2.5289   60.978   7.7420   46.267   2.6756   76.859   5.0364   67.852   1.9716 9.006920 5.408617 
1 1 1   11   23   26 o   35.148   4.8602   16.047   2.2840   9.8887   6.0426   17.074   2.4671   29.269   9.2437   41.026   3.0067 -11.75678 9.720447 
1 1 1   11   23   27 o   50.134   3.3434   24.507   2.5470   28.974   6.2771   23.627   2.7867   52.045   6.0304   48.223   2.8894 3.821842 6.686868 
1 1 1   11   23   28 o   19.136   5.3231   1.6728   2.1364   6.9562   5.9890   0.9025   2.2868   24.974   9.1584   13.298   5.4283 11.67528 10.64625 
1 1 1   11   23   29 o   38.052   4.4578   14.486   2.3620   18.711   6.2710   13.787   2.5498   39.532   8.2059   36.572   3.4860 2.959698 8.915672 
1 1 1   11   23   30 o   23.827   5.2272   0.0000   0.0000  ?   ?    6.3564   2.4230  ?   ?    23.827   5.2272      ?      ? 
1 1 1   11   23   31 o   22.209   5.9072   5.0096   2.5762   5.7795   8.4089   4.9298   2.7063   23.760   10.105   20.658   6.1210 3.102024 11.81431 
1 1 1   11   23   32 o   20.174   5.4324   4.7190   2.6989  -2.9051   8.9077   5.4897   2.8320   18.857   8.9022   21.492   6.2286 -2.634464 10.86480 
1 1 1   11   24    0 o  161.782   4.1008   0.0000   0.0000  ?   ?   262.702   13.250  ?   ?   161.782   4.1008 0.000000 0.000000 
1 1 1   11   24    1 o  136.702   2.2266  181.673   5.9805  158.613   7.6342  218.305   9.6220  125.819   3.0338  147.585   3.2598 -21.76629 4.453120 
1 1 1   11   24    2 o  145.224   3.4240  203.484   8.1140  226.817   18.116  197.628   9.0752  150.023   6.0377  140.424   3.2313 9.599014 6.848030 
1 1 1   11   24    3 o  119.172   3.1926  141.379   5.4121  144.454   14.100  140.848   5.8611  119.743   5.8876  118.602   2.4709 1.141853 6.385120 
1 1 1   11   24    4 o  102.125   3.3106  101.383   4.7354  109.668   12.744  100.056   5.1006  104.294   6.1099   99.956   2.5514 4.338203 6.621181 
1 1 1   11   24    5 o   29.483   7.1307   8.3663   5.1246   3.8572   8.8949   10.607   6.2698   27.045   10.835   31.921   9.2729 -4.875725 14.26146 
1 1 1   11   24    6 o   85.076   4.2950   0.0000   0.0000  ?   ?    72.702   7.3079  ?   ?    85.076   4.2950      ?      ? 
1 1 1   11   24    7 o   80.079   3.9828   64.623   3.7506   64.650   12.099   64.620   3.9450   79.832   7.5775   80.326   2.4556 -0.4936142 7.965503 
1 1 1   11   24    8 o   92.849   3.3749   82.905   3.9958   91.763   12.067   81.814   4.2347   95.309   6.3303   90.388   2.3425 4.920761 6.749786 
1 1 1   11   24    9 f   97.964   3.7023   87.977   6.4214  115.870   13.147   79.238   7.3589  107.112   6.1372   88.815   4.1428 18.29723 7.404574 
1 1 1   11   24   10 o  108.145   2.6134  122.087   4.6933  108.967   9.6737  126.125   5.3673  104.074   4.6475  112.216   2.3915 -8.142151 5.226736 
1 1 1   11   24   11 o   79.775   2.9047   64.766   3.5921   62.635   8.2916   65.258   3.9855   78.836   5.2587   80.713   2.4689 -1.876907 5.809456 
1 1 1   11   24   12 o   67.968   3.2346   46.297   3.3343   46.738   7.9984   46.204   3.6683   68.033   5.8783   67.904   2.7011 0.1294403 6.469193 
1 1 1   11   24   13 o   93.409   2.8902   85.098   4.9709   94.325   9.2157   81.312   5.9032   96.790   4.7606   90.027   3.2786 6.762978 5.780392 
1 1 1   11   24   14 o  110.577   3.4797  128.428   5.1337  116.382   13.979  130.306   5.5194  107.114   6.5251  114.039   2.4199 -6.924995 6.959390 
1 1 1   11   24   15 o  103.900   2.8459   0.0000   0.0000  ?   ?   108.262   5.9137  ?   ?   103.900   2.8459      ?      ? 
1 1 1   11   24   16 o   54.537   6.1129   42.779   2.7583   19.536   10.692   44.437   2.8549   42.470   12.036   66.605   2.1432 -24.13551 12.22577 
1 1 1   11   24   17 o  113.642   2.5918  135.424   4.9057  119.814   10.041  140.319   5.6224  108.969   4.6070  118.314   2.3761 -9.344948 5.183669 
1 1 1   11   24   18 o   99.366   2.6817  105.157   4.3517   89.347   9.0475  109.915   4.9635   94.026   4.8112  104.706   2.3702 -10.67974 5.363334 
1 1 1   11   24   19 o  109.450   2.4760  120.962   3.9299  119.939   9.9211  121.152   4.2801  108.938   4.5535  109.962   1.9462 -1.024101 4.951997 
1 1 1   11   24   20 o  109.980   2.4208  118.904   3.8439  126.116   9.9182  117.630   4.1698  111.626   4.4426  108.334   1.9245 3.291748 4.841541 
1 1 1   11   24   21 o   76.180   3.0432   59.023   3.9451   58.416   8.0554   59.214   4.5249   75.652   5.3240   76.708   2.9494 -1.055862 6.086347 
1 1 1   11   24   22 o   66.275   4.0998   42.607   2.5761   48.107   10.743   42.271   2.6535   67.644   7.9408   64.906   2.0441 2.738213 8.199677 
1 1 1   11   24   23 o   68.203   2.9195   45.359   2.5302   49.971   7.6345   44.790   2.6817   69.620   5.4830   66.787   2.0077 2.832649 5.839014 
1 1 1   11   24   24 o   26.526   5.3610   8.8762   2.1497  -1.5673   9.3809   9.4550   2.2085   22.554   10.092   30.498   3.6207 -7.943964 10.72194 
1 1 1   11   24   25 o   66.992   2.8015   43.922   2.7003   49.084   7.0524   43.035   2.9231   68.641   5.1371   65.343   2.2367 3.298607 5.602955 
1 1 1   11   24   26 o   61.069   3.0458   41.401   2.5332   34.664   6.5293   42.594   2.7485   57.146   5.7127   64.991   2.1145 -7.844799 6.091526 
1 1 1   11   24   27 o   70.623   2.7549   52.839   2.9626   49.384   6.8798   53.626   3.2825   68.417   5.0278   72.828   2.2536 -4.410759 5.509800 
1 1 1   11   24   28 o   52.525   3.6413   31.020   2.6089   26.970   6.7127   31.741   2.8315   49.156   6.8280   55.894   2.5329 -6.738506 7.282651 
1 1 1   11   24   29 o   53.310   3.2950   28.963   2.5075   32.140   6.5323   28.414   2.7155   53.830   6.0675   52.789   2.5720 1.040993 6.590097 
1 1 1   11   24   30 o   22.007   5.8609   0.0000   0.0000  ?   ?    5.5736   2.6264  ?   ?    22.007   5.8609      ?      ? 
1 1 1   11   24   31 o   32.441   6.5652   13.509   3.8152   16.959   9.0420   12.762   4.2081   32.225   11.308   32.656   6.6737 -0.4304619 13.13045 
1 1 1   11   25    0 o   88.776   3.5848   80.028   4.4303   79.549   11.593   80.110   4.7942   88.210   6.6464   89.343   2.6884 0.000000 0.000000 
1 1 1   11   25    1 f  210.468   3.4701  439.799   14.371  477.294   22.808  415.114   18.506  217.721   5.2378  203.215   4.5533 14.50647 6.940277 
1 1 1   11   25    2 o  206.494   3.8916   0.0000   0.0000  ?   ?   428.025   16.072  ?   ?   206.494   3.8916      ?      ? 
1 1 1   11   25    3 o  140.375   3.3347  197.098   6.7664  199.704   17.246  196.624   7.3563  140.650   6.1309  140.101   2.6253 0.5487823 6.669401 
1 1 1   11   25    4 o  151.853   3.2575  250.997   8.1633  197.594   16.364  268.690   9.4190  139.961   5.8459  163.745   2.8761 -23.78452 6.515060 
1 1 1   11   25    5 o   72.651   2.6300   0.0000   0.0000  ?   ?    52.877   3.8215  ?   ?    72.651   2.6300      ?      ? 
1 1 1   11   25    6 o   57.846   5.5608   36.103   3.3073   32.638   11.485   36.416   3.4536   55.413   10.746   60.280   2.8646 -4.866302 11.12156 
1 1 1   11   25    7 o  135.878   3.3841  182.811   6.4435  190.048   17.157  181.622   6.9524  137.113   6.2564  134.643   2.5818 2.470444 6.768206 
1 1 1   11   25    8 o  197.151   3.2599   0.0000   0.0000  ?   ?   389.847   12.854  ?   ?   197.151   3.2599      ?      ? 
1 1 1   11   25    9 o  165.753   3.3922   0.0000   0.0000  ?   ?   275.628   11.245  ?   ?   165.753   3.3922      ?      ? 
1 1 1   11   25   10 o   67.743   4.6430   45.287   4.3292   48.100   11.817   44.851   4.6527   68.630   8.6094   66.855   3.4797 1.774979 9.285953 
1 1 1   11   25   11 o   71.681   4.7108   52.150   5.8721   51.918   11.632   52.230   6.8025   71.337   8.1528   72.026   4.7223 -0.6895752 9.421629 
1 1 1   11   25   12 o  120.261   2.9310  145.882   6.8222  143.749   11.108  147.174   8.6448  119.465   4.6490  121.058   3.5705 -1.593231 5.861935 
1 1 1   11   25   13 o  144.206   2.8019  212.171   7.6561  199.268   12.904  219.180   9.5110  140.637   4.5877  147.775   3.2181 -7.138733 5.603871 
1 1 1   11   25   14 o  138.047   2.6204  182.752   6.0265  207.547   13.130  176.134   6.7833  143.533   4.5737  132.562   2.5586 10.97145 5.240727 
1 1 1   11   25   15 o  131.881   4.5604  175.358   12.029  175.358   12.029  ?   ?   131.881   4.5604  ?   ?       ?      ? 
1 1 1   11   25   16 o  102.445   2.6757  111.657   4.2692   96.039   9.4885  115.622   4.7804   97.483   4.8668  107.408   2.2254 -9.925507 5.351419 
1 1 1   11   25   17 o   98.006   2.5872   94.996   3.4894   98.977   9.4991   94.375   3.7517   98.950   4.8000   97.061   1.9326 1.888779 5.174425 
1 1 1   11   25   18 f  122.642   2.6500  153.611   5.9552  146.276   10.730  156.876   7.1589  120.308   4.4595  124.977   2.8641 -4.669128 5.300035 
1 1 1   11   25   19 f   42.961   4.6953   17.898   2.3165   21.154   7.6048   17.565   2.4320   44.130   8.9285   41.792   2.9097 2.337360 9.390643 
1 1 1   11   25   20 f   56.062   3.5684   30.800   2.5251   33.622   7.6580   30.456   2.6747   57.056   6.7110   55.069   2.4285 1.987251 7.136852 
1 1 1   11   25   21 o   43.846   4.7271   19.415   2.3437   21.332   7.6688   19.218   2.4615   44.001   9.0248   43.691   2.8169 0.3101006 9.454235 
1 1 1   11   25   22 o   46.665   5.9133   22.029   2.3410   25.751   10.743   21.843   2.3987   46.755   11.543   46.576   2.5750 0.1787491 11.82664 
1 1 1   11   25   23 o   53.566   5.2546   34.625   2.4769   26.883   9.5855   35.179   2.5640   47.997   10.283   59.135   2.1679 -11.13712 10.50911 
1 1 1   11   25   24 o   33.152   5.0445   10.909   2.1609   13.733   6.6581   10.576   2.2846   34.103   9.4449   32.201   3.5474 1.901230 10.08908 
1 1 1   11   25   25 o   23.369   5.5400   3.5734   2.1090   11.013   6.4452   2.6813   2.2319   30.319   9.5421   16.419   5.6317 13.89922 11.08008 
1 1 1   11   25   26 o   20.722   5.4587   3.3523   2.1322   6.1935   6.3545   2.9918   2.2635   24.440   9.3285   17.005   5.6719 7.434986 10.91745 
1 1 1   11   25   27 o   34.273   4.8502   11.944   2.6064   15.835   6.1472   11.091   2.8778   36.019   8.6328   32.526   4.4239 3.492390 9.700300 
1 1 1   11   25   28 o   44.452   4.6845   25.428   2.8795   17.541   6.5023   27.352   3.2116   37.321   8.8367   51.583   3.1130 -14.26223 9.369010 
1 1 1   11   25   29 o   40.394   5.9934   21.554   3.2116   18.461   9.1251   21.991   3.4312   34.922   11.388   45.866   3.7404 -10.94430 11.98688 
1 1 1   11   25   30 o   20.928   6.7985   0.0000   0.0000  ?   ?    5.2446   3.2519  ?   ?    20.928   6.7985      ?      ? 
1 1 1   11   25   31 o   21.862   5.8838   6.4506   3.7771  -1.3071   8.9780   8.1189   4.1635   18.959   8.9463   24.765   7.6445 -5.805882 11.76752 
1 1 1   11   26    0 o   85.515   4.0850   72.515   5.9405   78.270   12.201   70.726   6.8011   87.325   7.0764   83.705   4.0832 0.000000 0.000000 
1 1 1   11   26    1 o  116.006   2.5620  135.005   5.1501  135.194   10.290  134.941   5.9488  115.954   4.4371  116.058   2.5629 -0.1036148 5.124064 
1 1 1   11   26    2 o   71.447   3.1886   46.942   3.5567   58.624   8.6374   44.557   3.9029   76.223   5.6658   66.671   2.9270 9.552589 6.377213 
1 1 1   11   26    3 o   39.444   5.3564   20.268   3.1576   9.8026   7.1246   22.826   3.5224   31.202   10.056   47.685   3.6934 -16.48242 10.71286 
1 1 1   11   26    4 o   93.475   4.1247   93.578   5.6410   80.380   13.550   96.345   6.2042   88.932   7.6183   98.018   3.1648 -9.085327 8.249491 
1 1 1   11   26    5 o  153.107   2.7075  237.419   7.4340  230.749   13.971  240.053   8.7801  151.453   4.6125  154.762   2.8366 -3.308945 5.414916 
1 1 1   11   26    6 o  106.187   2.9223  115.889   5.5334  107.505   10.364  119.231   6.5440  103.320   5.0157  109.055   3.0003 -5.735588 5.844626 
1 1 1   11   26    7 o  111.348   3.4111  119.890   5.1037  131.601   14.471  118.226   5.4542  114.062   6.3435  108.634   2.5103 5.428215 6.822150 
1 1 1   11   26    8 o  152.950   2.6914  233.365   7.2330  238.274   14.216  231.651   8.4016  153.872   4.6196  152.028   2.7632 1.844498 5.382893 
1 1 1   11   26    9 o  117.025   2.7727  136.333   5.9172  140.758   10.978  134.520   7.0250  118.236   4.6424  115.813   3.0329 2.422997 5.545322 
1 1 1   11   26   10 o   59.355   3.8546   33.402   3.3485   38.907   8.6811   32.439   3.6294   61.854   7.0174   56.856   3.1917 4.998138 7.709147 
1 1 1   11   26   11 o  138.816   3.0360   0.0000   0.0000  ?   ?   193.331   8.4289  ?   ?   138.816   3.0360      ?      ? 
1 1 1   11   26   12 o   59.997   4.3201   41.802   3.5211   29.405   8.7257   44.214   3.8484   53.600   8.1396   66.394   2.8981 -12.79413 8.640154 
1 1 1   11   26   13 o  121.786   2.8072  150.471   6.2082  146.214   11.424  152.255   7.3956  120.396   4.7443  123.177   3.0020 -2.781425 5.614347 
1 1 1   11   26   14 o   91.797   2.9955   84.923   4.5370   84.939   9.7139   84.918   5.1310   91.599   5.3024   91.994   2.7888 -0.3951645 5.991038 
1 1 1   11   26   15 o   93.728   4.0458   88.396   5.9225   90.420   13.697   87.930   6.5682   93.950   7.2897   93.507   3.5121 0.4428787 8.091647 
1 1 1   11   26   16 o   40.214   5.0280   10.337   3.0923   30.467   8.4221   7.2000   3.3244   54.376   7.7443   26.051   6.4147 28.32457 10.05597 
1 1 1   11   26   17 o   34.455   5.6718   9.2715   2.9117   19.155   7.9294   7.7312   3.1303   41.893   9.6555   27.017   5.9537 14.87629 11.34351 
1 1 1   11   26   18 o   57.423   3.7840   33.970   3.1981   33.178   7.8646   34.127   3.5006   56.618   6.9454   58.228   3.0059 -1.609882 7.567981 
1 1 1   11   26   19 o   54.005   3.7671   29.330   2.6765   30.377   7.6342   29.183   2.8579   54.128   7.0520   53.881   2.6521 0.2471924 7.534184 
1 1 1   11   26   20 o   45.338   4.5803   20.338   2.5752   23.395   7.6782   19.950   2.7335   46.202   8.6298   44.474   3.0732 1.728611 9.160672 
1 1 1   11   26   21 o   67.763   3.1145   46.463   2.8782   47.432   7.8446   46.312   3.0939   67.663   5.7969   67.864   2.2795 -0.2014389 6.228966 
1 1 1   11   26   22 o   26.100   5.4121   8.6519   2.5150  -4.3522   9.9053   9.5480   2.6002   21.668   9.9515   30.532   4.2581 -8.864002 10.82421 
1 1 1   11   26   23 o   24.494   5.4596   5.3161   2.1064   8.5077   6.4648   4.9371   2.2280   27.645   9.5748   21.343   5.2490 6.301991 10.91921 
1 1 1   11   26   24 o   34.087   5.1027   14.827   2.2418   10.160   6.6703   15.422   2.3802   29.247   9.7368   38.928   3.0572 -9.681377 10.20543 
1 1 1   11   26   25 o   39.972   4.6483   17.509   2.5464   17.842   6.5403   17.450   2.7646   38.664   8.6727   41.280   3.3486 -2.616009 9.296698 
1 1 1   11   26   26 o   35.179   4.5595   10.506   2.1529   19.358   6.4460   9.3950   2.2840   40.237   8.2936   30.122   3.7912 10.11463 9.119041 
1 1 1   11   26   27 o   42.633   4.6954   19.817   3.5587   22.726   6.6429   18.646   4.2145   43.573   7.9147   41.693   5.0542 1.880360 9.390811 
1 1 1   11   26   28 o   24.683   5.6277   7.3345   2.8373   7.0582   6.4053   7.4019   3.1647   24.190   9.3304   25.177   6.2953 -0.9869785 11.25549 
1 1 1   11   26   29 o   19.874   5.3222   4.5712   2.9885  -5.9182   8.4025   6.0903   3.1976   17.278   8.3095   22.469   6.6525 -5.191189 10.64442 
1 1 1   11   26   30 o   16.528   7.0207   0.0000   0.0000  ?   ?    1.7825   4.0503  ?   ?    16.528   7.0207      ?      ? 
1 1 1   11   27    0 o   25.373   9.2438   7.6605   4.9963   14.420   11.063   5.9285   5.6000   30.748   15.164   19.998   10.576 0.000000 0.000000 
1 1 1   11   27    1 o  116.077   2.7635  117.499   5.6497  175.208   11.885  100.651   6.4216  131.979   4.5026  100.176   3.2052 31.80252 5.526925 
1 1 1   11   27    2 o   98.627   3.9553   93.637   4.7613  104.040   15.110   92.490   5.0169  101.178   7.4672   96.076   2.6109 5.102249 7.910532 
1 1 1   11   27    3 o  161.465   2.9030   0.0000   0.0000  ?   ?   261.364   9.3748  ?   ?   161.465   2.9030      ?      ? 
1 1 1   11   27    4 o   72.760   3.4824   54.421   3.8104   51.673   9.0917   55.006   4.1967   71.445   6.3627   74.076   2.8327 -2.630661 6.964814 
1 1 1   11   27    5 o   92.336   2.9483   85.687   4.3329   85.791   9.7465   85.662   4.8372   92.218   5.2845   92.454   2.6160 -0.2358017 5.896534 
1 1 1   11   27    6 o  128.412   2.7890  166.102   6.6503  164.769   11.831  166.717   8.0408  127.911   4.6248  128.912   3.1187 -1.000732 5.578088 
1 1 1   11   27    7 o   92.242   2.8616   82.469   4.1174   90.606   9.7264   80.692   4.5447   94.756   5.1324   89.729   2.5325 5.026550 5.723157 
1 1 1   11   27    8 o   93.867   2.8392   81.499   4.1789  100.462   10.062   77.547   4.5938   99.780   5.0423   87.954   2.6115 11.82591 5.678402 
1 1 1   11   27    9 o  123.423   2.6586  149.467   5.4950  159.787   11.720  146.559   6.2212  125.926   4.6534  120.920   2.5724 5.005646 5.317121 
1 1 1   11   27   10 o   84.789   3.0548   69.579   3.9685   76.817   9.6017   68.088   4.3582   87.167   5.5077   82.411   2.6442 4.755394 6.109514 
1 1 1   11   27   11 o  121.953   2.7493  151.363   6.0849  145.424   11.175  153.865   7.2546  120.075   4.6534  123.831   2.9292 -3.755829 5.498581 
1 1 1   11   27   12 o   52.364   4.3196   24.362   3.5380   33.869   8.7443   22.501   3.8688   57.467   7.6081   47.261   4.0930 10.20622 8.639200 
1 1 1   11   27   13 o   41.202   5.9170   19.687   3.4143   14.964   8.8882   20.504   3.6981   37.296   11.101   45.108   4.0991 -7.812439 11.83400 
1 1 1   11   27   14 o   38.641   7.0159   14.894   3.6046   16.031   12.137   14.784   3.7749   39.062   13.134   38.221   4.9383 0.8412781 14.03171 
1 1 1   11   27   15 f  112.144   2.7984  127.931   5.5507  124.458   10.659  129.224   6.5019  110.865   4.8071  113.423   2.8662 -2.558052 5.596735 
1 1 1   11   27   16 o   29.112   6.1866   6.5842   2.8596   13.649   8.0511   5.5642   3.0591   35.290   10.578   22.934   6.4185 12.35640 12.37311 
1 1 1   11   27   17 o   71.173   3.2099   51.582   3.4155   51.156   8.2842   51.669   3.7489   70.644   5.8634   71.703   2.6142 -1.059273 6.419752 
1 1 1   11   27   18 o   82.982   2.8776   70.030   3.4850   69.351   8.7095   70.160   3.8026   82.373   5.2866   83.591   2.2746 -1.217773 5.755137 
1 1 1   11   27   19 o   42.297   4.8446   17.021   2.5680   21.830   7.7674   16.430   2.7211   44.285   9.0822   40.308   3.3753 3.976761 9.689157 
1 1 1   11   27   20 o   49.190   4.0464   23.330   2.4240   27.427   7.7490   22.885   2.5521   50.734   7.6369   47.647   2.6781 3.086819 8.092891 
1 1 1   11   27   21 o   85.345   2.7977   76.790   3.6568   70.742   8.4231   78.195   4.0593   82.595   5.0991   88.096   2.3039 -5.500710 5.595399 
1 1 1   11   27   22 o   19.635   5.3993   0.0000   0.0000  ?   ?    4.1688   2.1853  ?   ?    19.635   5.3993      ?      ? 
1 1 1   11   27   23 o   23.177   5.6045   5.4651   2.4673   5.1688   6.8782   5.5088   2.6432   24.019   9.5623   22.334   5.8484 1.684914 11.20902 
1 1 1   11   27   24 o   48.002   3.9793   23.888   2.8796   25.807   6.9671   23.493   3.1623   48.104   7.2417   47.900   3.3010 0.2045059 7.958606 
1 1 1   11   27   25 o   47.622   4.7911   25.157   4.5185   25.983   6.9175   24.543   5.9675   47.981   7.2086   47.263   6.3130 0.7172165 9.582145 
1 1 1   11   27   26 o   21.206   6.0883   3.3572   4.0966   6.9395   6.2703   0.6893   5.4111   24.442   9.2848   17.969   7.8779 6.472769 12.17656 
1 1 1   11   27   27 o   16.503   5.3621  -1.6204   3.9997  -2.3134   6.3229  -1.1581   5.1643   16.925   7.8425   16.081   7.3147 0.8442211 10.72425 
1 1 1   11   27   28 o   24.093   6.5662   6.4863   3.5975   9.8861   9.1443   5.8637   3.9130   26.259   10.809   21.926   7.4576 4.333345 13.13239 
1 1 1   11   27   29 o   20.236   5.8297   4.5018   3.6630  -2.8744   9.0548   5.9451   4.0054   18.703   8.8960   21.769   7.5369 -3.065851 11.65945 
1 1 1   11   28    0 o   66.008   7.5716   47.871   9.1267   54.047   12.847   41.578   12.968   71.264   9.2631   60.753   11.980 0.000000 0.000000 
1 1 1   11   28    1 o  166.018   6.8195  280.148   22.643  280.148   22.643  ?   ?   166.018   6.8195  ?   ?       ?      ? 
1 1 1   11   28    2 o   77.312   4.5027   56.731   4.4701   65.928   13.512   55.601   4.7368   80.193   8.4246   74.432   3.1819 5.760544 9.005476 
1 1 1   11   28    3 o  132.719   2.8778  178.599   7.2316  172.697   12.306  181.712   8.9378  130.900   4.7004  134.537   3.3217 -3.636169 5.755633 
1 1 1   11   28    4 o   59.486   4.2987   37.633   3.8182   33.160   8.9952   38.617   4.2169   56.957   7.8965   62.015   3.3999 -5.058098 8.597306 
1 1 1   11   28    5 f  160.995   2.7665  259.317   8.0008  263.515   15.163  257.697   9.4187  161.704   4.6886  160.285   2.9381 1.419266 5.533087 
1 1 1   11   28    6 o   73.860   3.3354   52.230   3.7252   59.298   9.2228   50.851   4.0722   76.513   6.0269   71.207   2.8594 5.306244 6.670840 
1 1 1   11   28    7 o   66.808   3.6419   44.694   3.6959   45.651   8.8650   44.493   4.0661   67.027   6.6130   66.589   3.0532 0.4380417 7.283792 
1 1 1   11   28    8 o   61.460   4.2049   40.020   4.0633   35.493   8.9765   41.187   4.5569   58.904   7.6196   64.017   3.5592 -5.113079 8.409849 
1 1 1   11   28    9 o  170.050   2.9647  294.623   9.7689  277.448   15.658  305.569   12.500  165.776   4.7227  174.325   3.5852 -8.549042 5.929386 
1 1 1   11   28   10 o  125.387   2.7705  157.626   6.1703  159.805   11.898  156.824   7.2166  125.779   4.7296  124.994   2.8868 0.7849731 5.540999 
1 1 1   11   28   11 o   61.630   3.7113   31.793   3.4969   49.755   9.1103   28.690   3.7870   69.852   6.5211   53.407   3.5454 16.44487 7.422599 
1 1 1   11   28   12 o  122.282   2.8004  147.582   5.9521  157.075   12.006  144.488   6.8536  124.606   4.8176  119.958   2.8567 4.648148 5.600899 
1 1 1   11   28   13 f   45.554   5.6078   24.145   3.5755   18.487   8.6587   25.308   3.9259   41.011   10.509   50.098   3.9182 -9.087311 11.21567 
1 1 1   11   28   14 o  113.688   2.7476  137.865   5.7395  110.056   9.7480  152.621   7.1008  104.169   4.6789  123.208   2.8816 -19.03894 5.495112 
1 1 1   11   28   15 o   66.850   3.3527   41.986   3.2797   50.694   8.5618   40.489   3.5505   70.251   6.0937   63.449   2.7979 6.801781 6.705344 
1 1 1   11   28   16 o  111.979   2.6101  123.823   4.7316  131.599   10.548  121.865   5.2941  113.805   4.6342  110.154   2.4031 3.650307 5.220219 
1 1 1   11   28   17 o   76.638   3.0012   57.876   3.4575   62.509   8.5049   56.959   3.7843   78.021   5.4504   75.256   2.5143 2.764664 6.002395 
1 1 1   11   28   18 o   30.598   5.6473   10.307   2.7708   8.7347   7.5148   10.554   2.9808   29.068   10.298   32.127   4.6390 -3.059362 11.29453 
1 1 1   11   28   19 o   31.524   5.4732   9.5072   2.2379   12.511   7.4407   9.2084   2.3466   32.982   10.227   30.066   3.9024 2.916328 10.94640 
1 1 1   11   28   20 o   35.461   5.2072   14.689   2.2291   12.513   7.0825   14.928   2.3485   32.556   9.9544   38.365   3.0607 -5.808891 10.41433 
1 1 1   11   28   21 o   47.387   4.5603   28.722   3.1384   16.920   6.3690   32.507   3.6067   38.242   8.5447   56.532   3.1899 -18.29067 9.120691 
1 1 1   11   28   22 o   44.114   4.8762   25.642   2.8043   15.673   6.7373   27.731   3.0841   36.009   9.2946   52.218   2.9531 -16.20929 9.752486 
1 1 1   11   28   23 o   33.169   5.2309   14.103   2.6395   9.8587   6.6980   14.883   2.8719   28.377   9.7539   37.961   3.7828 -9.583595 10.46178 
1 1 1   11   28   24 o   18.339   5.4295   1.4186   2.4855   4.7027   6.4434   0.8446   2.6940   22.678   9.1653   13.999   5.8235 8.679421 10.85890 
1 1 1   11   28   25 o   16.171   5.1930  -0.6970   3.3816  -3.6479   6.6773   0.3208   3.9217   16.847   7.8929   15.495   6.7506 1.351351 10.38594 
1 1 1   11   28   26 f   17.219   5.2415   1.6065   2.8827  -1.0626   6.5874   2.2388   3.2060   17.960   8.1940   16.478   6.5383 1.482504 10.48292 
1 1 1   11   28   27 o   37.443   5.1022   15.744   2.9865   19.179   6.8568   14.940   3.3177   37.610   9.1829   37.277   4.4501 0.3329811 10.20435 
1 1 1   11   28   28 o   38.970   6.0645   14.092   3.1542   31.091   9.8413   12.146   3.3298   44.807   11.039   33.133   5.0250 11.67437 12.12908 
1 1 1   11   29    0 o  157.331   6.7000   0.0000   0.0000  ?   ?   250.989   21.000  ?   ?   157.331   6.7000 0.000000 0.000000 
1 1 1   11   29    1 o   31.236   6.2656   10.999   4.1757   5.5766   7.5485   13.390   5.0125   26.866   10.193   35.607   7.2900 -8.741026 12.53125 
1 1 1   11   29    2 o   85.941   3.6580   79.562   5.6300   62.770   9.9610   87.445   6.8246   78.613   6.3354   93.268   3.6586 -14.65484 7.315938 
1 1 1   11   29    3 o  155.542   2.7675  241.501   7.7082  247.747   14.716  239.139   9.0487  156.709   4.6955  154.376   2.9308 2.333023 5.535035 
1 1 1   11   29    4 o  154.295   2.8648  231.974   8.0693  258.619   15.204  221.527   9.5207  160.069   4.7493  148.521   3.2052 11.54736 5.729658 
1 1 1   11   29    5 o  129.423   2.7297  170.415   6.2604  164.590   11.969  172.610   7.3455  127.688   4.6866  131.159   2.8002 -3.471298 5.459472 
1 1 1   11   29    6 o   84.517   3.7129   76.870   5.8029   58.341   9.5563   87.693   7.3036   75.709   6.3112   93.325   3.9130 -17.61624 7.425851 
1 1 1   11   29    7 o   93.865   3.0295   90.067   4.6407   86.704   9.9868   90.993   5.2409   92.503   5.3981   95.226   2.7518 -2.722885 6.058996 
1 1 1   11   29    8 f   96.286   2.9308   90.312   4.5322   98.800   10.287   88.267   5.0486   98.779   5.2071   93.793   2.6913 4.985626 5.861508 
1 1 1   11   29    9 o   68.199   3.8469   49.430   4.1168   43.532   9.0989   50.948   4.6163   65.204   6.9773   71.194   3.2421 -5.990570 7.693735 
1 1 1   11   29   10 o   76.881   3.3968   59.094   3.9993   60.970   9.5125   58.692   4.4078   77.318   6.1515   76.444   2.8830 0.8744431 6.793579 
1 1 1   11   29   11 o   72.583   3.5527   52.902   3.7365   54.225   9.4992   52.660   4.0641   72.760   6.5277   72.405   2.8065 0.3557663 7.105478 
1 1 1   11   29   12 o   39.594   5.9122   14.569   3.3397   20.157   9.1623   13.712   3.5865   42.455   10.770   36.733   4.8817 5.721558 11.82435 
1 1 1   11   29   13 o   27.138   7.1902   5.8784   3.4427   5.7974   12.214   5.8854   3.5882   30.625   12.530   23.652   7.0562 6.972742 14.38049 
1 1 1   11   29   14 o   49.589   5.1974   30.197   3.3008   20.318   8.3023   32.051   3.5973   42.778   9.8934   56.401   3.1891 -13.62313 10.39471 
1 1 1   11   29   15 o   63.920   3.8139   45.139   3.4235   37.271   8.5042   46.661   3.7399   59.753   7.1162   68.087   2.7464 -8.334293 7.627774 
1 1 1   11   29   16 o   52.521   3.9385   26.098   3.0549   32.153   7.8940   25.032   3.3131   55.290   7.1387   49.752   3.3296 5.537319 7.877020 
1 1 1   11   29   17 o   49.636   4.6605   29.844   3.0125   21.027   7.3987   31.597   3.2983   43.336   8.8425   55.935   2.9484 -12.59911 9.321075 
1 1 1   11   29   18 o   18.301   5.5082   1.4169   2.8708  -0.5752   7.0320   1.8153   3.1448   20.158   8.9009   16.443   6.4910 3.714893 11.01636 
1 1 1   11   29   19 o   24.894   5.9143   5.6507   2.6432   8.5549   7.2060   5.1992   2.8413   27.969   10.066   21.819   6.2116 6.149536 11.82863 
1 1 1   11   29   20 o   36.182   5.3403   17.455   2.7400   10.381   7.1798   18.661   2.9644   29.630   10.102   42.733   3.4684 -13.10375 10.68065 
1 1 1   11   29   21 o   38.082   3.7964   0.0000   0.0000  ?   ?    14.918   2.8914  ?   ?    38.082   3.7964      ?      ? 
1 1 1   11   29   22 o   53.739   3.7663   31.451   2.8906   29.755   7.2111   31.776   3.1552   51.635   6.9828   55.843   2.8251 -4.207958 7.532645 
1 1 1   11   29   23 o   56.651   3.5959   35.176   2.9468   32.607   7.2026   35.692   3.2295   54.120   6.6542   59.182   2.7284 -5.061916 7.191887 
1 1 1   11   29   24 o   32.241   5.2286   9.2816   2.3779   17.645   6.9454   8.1711   2.5309   36.749   9.4091   27.732   4.5631 9.017092 10.45722 
1 1 1   11   29   25 o   18.156   4.9091   3.3191   2.5524  -5.5552   6.7801   4.7845   2.7551   15.922   7.6101   20.390   6.2034 -4.468431 9.818150 
1 1 1   11   29   26 o   26.593   5.9777   9.0693   3.2390   9.5522   7.1004   8.9424   3.6397   26.032   9.8827   27.154   6.7279 -1.121828 11.95545 
1 1 1   11   29   27 o   22.715   5.5825   7.0988   3.0607  -1.6811   9.5855   8.0956   3.2298   19.531   9.2250   25.899   6.2893 -6.367510 11.16492 
1 1 1   11   30    0 o   22.598   13.916   0.0000   0.0000  ?   ?    5.1643   11.958  ?   ?    22.598   13.916 0.000000 0.000000 
1 1 1   11   30    1 o   59.964   4.2938   34.743   3.8444   39.401   9.6466   33.863   4.1917   61.909   7.7909   58.018   3.6124 3.891415 8.587637 
1 1 1   11   30    2 o   92.045   3.2037   82.626   5.1313   91.487   10.425   79.793   5.8949   94.988   5.4875   89.101   3.3080 5.886726 6.407478 
1 1 1   11   30    3 o   30.089   6.2729   9.8423   3.4598   6.4270   8.6905   10.486   3.7716   28.598   10.911   31.580   6.1922 -2.981525 12.54575 
1 1 1   11   30    4 o   88.329   3.0937   73.079   4.4271   88.688   10.164   69.424   4.9181   93.512   5.4347   83.146   2.9575 10.36581 6.187337 
1 1 1   11   30    5 o   95.519   2.9676   88.045   4.6562   99.179   10.319   85.198   5.2176   98.920   5.2159   92.119   2.8320 6.801186 5.935126 
1 1 1   11   30    6 o   92.395   3.1622   84.717   5.3050   89.941   9.9741   82.656   6.2646   94.154   5.2967   90.635   3.4560 3.519577 6.324446 
1 1 1   11   30    7 o   75.560   3.3649   52.381   4.0083   66.975   9.6465   49.336   4.4068   81.068   5.9497   70.053   3.1453 11.01485 6.729895 
1 1 1   11   30    8 o  115.341   2.9007  135.517   5.9091  131.765   11.369  136.906   6.9169  113.971   4.9875  116.711   2.9633 -2.739601 5.801395 
1 1 1   11   30    9 o  101.885   2.9951  101.287   5.1532  112.167   10.937   98.183   5.8423  104.969   5.2096   98.801   2.9566 6.167488 5.990135 
1 1 1   11   30   10 o   54.825   4.3564   28.837   3.4878   34.040   9.0565   27.931   3.7793   57.048   7.9377   52.603   3.5923 4.444450 8.712715 
1 1 1   11   30   11 o   52.746   4.7913   29.083   4.0865   28.147   8.8635   29.336   4.6052   51.688   8.5740   53.805   4.2796 -2.116520 9.582686 
1 1 1   11   30   12 o   63.948   4.9907   35.242   3.6934   52.340   13.179   33.785   3.8476   70.016   9.4117   57.881   3.3237 12.13456 9.981317 
1 1 1   11   30   13 o   61.122   4.2766   44.548   3.5298   30.488   8.6699   47.342   3.8646   53.680   8.0755   68.564   2.8182 -14.88322 8.553127 
1 1 1   11   30   14 o   26.762   6.1379   6.9220   2.9595   7.9424   7.8704   6.7540   3.1940   28.520   10.495   25.003   6.3681 3.516706 12.27582 
1 1 1   11   30   15 o   46.021   5.0295   23.802   3.1129   21.030   7.9138   24.309   3.3859   43.062   9.4465   48.979   3.4564 -5.916821 10.05900 
1 1 1   11   30   16 o   59.126   3.9327   41.358   3.2685   29.250   7.7047   44.015   3.6094   52.234   7.3751   66.017   2.7336 -13.78331 7.865458 
1 1 1   11   30   17 o   47.561   4.6637   26.035   3.0073   21.901   7.3878   26.856   3.2924   43.706   8.7607   51.415   3.2018 -7.709488 9.327461 
1 1 1   11   30   18 o   30.548   5.6762   9.2384   2.6429   12.832   7.2656   8.6904   2.8373   32.646   10.103   28.450   5.1780 4.195839 11.35243 
1 1 1   11   30   19 o   61.668   3.4629   38.765   3.0921   41.319   7.8761   38.299   3.3620   61.894   6.3626   61.442   2.7359 0.4522018 6.925880 
1 1 1   11   30   20 o   47.496   6.1420   23.333   2.8798   30.585   11.299   22.829   2.9781   47.717   11.873   47.275   3.1498 0.4423332 12.28397 
1 1 1   11   30   21 o   18.270   6.0828  -2.0880   2.6777   5.7232   10.244  -2.6608   2.7742   25.886   11.086   10.653   5.0112 15.23279 12.16562 
1 1 1   11   30   22 f   37.102   5.0098   13.590   2.6698   19.556   7.0625   12.595   2.8838   39.504   9.1174   34.700   4.1553 4.804249 10.01966 
1 1 1   11   30   23 o   25.374   5.0421   8.6567   2.6037   2.4645   6.8237   9.7119   2.8169   20.594   8.9372   30.153   4.6709 -9.559294 10.08421 
1 1 1   11   30   24 o   16.008   5.1440  -0.3317   3.1792  -3.7066   6.9844   0.5503   3.5706   16.994   7.9817   15.023   6.4913 1.971762 10.28807 
1 1 1   11   30   25 f   22.571   5.8780   5.5571   2.8162   7.8056   7.1651   5.1462   3.0627   24.366   9.7401   20.775   6.5830 3.590075 11.75609 
1 1 1   11   30   26 o   19.155   5.7001   3.3903   3.2671   3.3687   7.1171   3.3960   3.6775   20.314   8.9642   17.996   7.0431 2.318121 11.40013 
1 1 1   11   31    0 f  156.076   4.6533  247.879   14.469  245.745   20.424  250.029   20.501  155.391   6.5976  156.761   6.5639 0.000000 0.000000 
1 1 1   11   31    1 o   83.888   4.0343   71.554   6.7552   78.144   9.7649   65.506   9.3550   87.621   5.5722   80.155   5.8355 7.465820 8.068645 
1 1 1   11   31    2 o   52.287   5.1858   29.640   4.3360   26.577   8.9235   30.587   4.9611   49.596   9.3388   54.978   4.5119 -5.382565 10.37158 
1 1 1   11   31    3 o   44.191   6.1482   20.911   4.9649   20.442   8.8225   21.129   6.0062   43.018   10.362   45.365   6.6199 -2.346855 12.29638 
1 1 1   11   31    4 o   81.407   4.5657   67.985   4.9580   68.103   13.774   67.968   5.3142   80.648   8.5396   82.166   3.2338 -1.517769 9.131404 
1 1 1   11   31    5 o   29.617   7.6472   7.4106   4.1991   8.3706   12.955   7.2980   4.4387   32.979   13.125   26.256   7.8512 6.723478 15.29435 
1 1 1   11   31    6 f   72.731   3.5622   51.645   4.1092   57.631   9.5066   50.270   4.5569   74.826   6.3524   70.635   3.2256 4.191383 7.124470 
1 1 1   11   31    7 o   34.235   6.4023   11.103   3.7263   16.253   8.5420   9.8928   4.1411   38.123   10.744   30.346   6.9664 7.776361 12.80464 
1 1 1   11   31    8 o   94.273   3.5578   90.902   6.6669   86.353   9.8360   94.768   9.0676   91.971   5.3473   96.575   4.6946 -4.603683 7.115659 
1 1 1   11   31    9 o   36.014   6.0525   15.553   3.6674   10.087   8.5928   16.771   4.0553   31.458   11.025   40.569   4.9980 -9.110573 12.10497 
1 1 1   11   31   10 o   81.956   3.2566   66.320   4.3760   72.038   9.6236   64.829   4.9133   83.714   5.7479   80.199   3.0632 3.515030 6.513198 
1 1 1   11   31   11 o   70.301   3.6868   57.553   4.1611   38.666   8.1831   64.140   4.8326   60.868   6.7220   79.734   3.0304 -18.86629 7.373535 
1 1 1   11   31   12 o   65.730   3.6695   44.014   4.1528   45.222   8.3929   43.623   4.7788   65.866   6.3712   65.594   3.6427 0.2711487 7.339022 
1 1 1   11   31   13 o   66.691   3.4460   45.227   3.4837   46.383   8.3487   44.983   3.8334   66.626   6.2653   66.756   2.8712 -0.1296768 6.891904 
1 1 1   11   31   14 o   35.320   5.5824   17.767   3.4902   5.2595   8.0277   20.683   3.8757   25.718   10.298   44.922   4.3138 -19.20338 11.16479 
1 1 1   11   31   15 o   60.890   3.6059   37.947   3.1698   39.440   8.0652   37.674   3.4472   60.774   6.6354   61.005   2.8253 -0.2313805 7.211826 
1 1 1   11   31   16 f   34.855   5.6421   12.781   2.8555   14.876   7.7823   12.455   3.0696   34.973   10.383   34.736   4.4185 0.2377090 11.28425 
1 1 1   11   31   17 o   40.572   5.2143   18.498   3.1271   18.206   7.4107   18.562   3.4493   38.723   9.6036   42.422   4.0654 -3.699169 10.42865 
1 1 1   11   31   18 o   31.281   5.9480   12.341   3.7196   8.5211   7.1613   13.752   4.3527   27.348   10.016   35.215   6.4181 -7.866678 11.89592 
1 1 1   11   31   19 o   45.468   5.0327   25.222   2.9613   20.494   7.6146   26.064   3.2143   40.486   9.5479   50.450   3.1856 -9.963943 10.06531 
1 1 1   11   31   20 o   20.508   5.6115   4.2171   3.2152 -11.1586   10.193   5.9159   3.3882   18.286   8.8729   22.730   6.8721 -4.443802 11.22294 
1 1 1   11   31   21 o   20.921   6.1711   3.4970   2.7442   2.3801   10.455   3.5796   2.8439   23.514   10.583   18.328   6.3502 5.186211 12.34217 
1 1 1   11   31   22 o   23.211   5.6081   6.3425   2.6705   4.7845   7.2202   6.5895   2.8743   22.547   9.4654   23.874   6.0176 -1.326836 11.21626 
1 1 1   11   31   23 f   17.229   5.4090   0.7163   2.6193   3.0762   7.1616   0.3519   2.8143   21.051   9.1460   13.407   5.7777 7.644050 10.81809 
1 1 1   11   31   24 o   47.355   5.6331   28.416   5.0680   23.708   7.5011   32.370   6.8742   41.955   9.1912   52.755   6.5152 -10.80018 11.26613 
1 1 1   11   32    0 o   24.756   9.1680   3.7088   7.7766 -10.7238   10.826   19.094   11.178   14.088   9.9906   35.424   15.375 0.000000 0.000000 
1 1 1   11   32    1 o   49.825   5.9295   26.453   5.7301   30.805   8.2518   22.401   7.9632   54.370   7.5886   45.281   9.1133 9.088428 11.85909 
1 1 1   11   32    2 o   56.928   4.2413   32.026   3.8401   35.365   8.8150   31.244   4.2662   58.258   7.5654   55.597   3.8367 2.661049 8.482698 
1 1 1   11   32    3 o  116.209   2.8914  137.859   6.3433  133.163   10.846  140.300   7.8201  114.448   4.7386  117.969   3.3145 -3.521278 5.782706 
1 1 1   11   32    4 o   90.029   3.1352   84.321   4.9732   77.785   9.4600   86.817   5.8463   87.230   5.4224   92.828   3.1490 -5.597717 6.270451 
1 1 1   11   32    5 o   38.871   5.9832   16.164   3.8927   16.278   8.3709   16.132   4.3971   38.054   10.607   39.688   5.5396 -1.633465 11.96640 
1 1 1   11   32    6 o   49.775   4.5332   23.349   3.6606   29.772   8.4416   21.861   4.0624   53.168   7.9387   46.382   4.3793 6.785664 9.066459 
1 1 1   11   32    7 f   52.621   4.5760   27.470   4.2605   31.619   8.4767   26.067   4.9282   54.737   7.7431   50.504   4.8789 4.232338 9.152043 
1 1 1   11   32    8 o   55.157   4.7566   32.601   4.6964   29.813   8.6418   33.770   5.5947   52.875   8.1720   57.439   4.8702 -4.564117 9.513140 
1 1 1   11   32    9 o   41.053   5.9385   17.431   3.6324   19.966   9.0764   16.947   3.9637   41.441   10.831   40.664   4.8736 0.7767982 11.87695 
1 1 1   11   32   10 o   38.606   6.3189   22.448   3.3736   4.1469   12.015   24.015   3.5149   28.562   12.111   48.651   3.6124 -20.08941 12.63784 
1 1 1   11   32   11 o   28.899   7.0792   7.1676   3.1930   11.331   11.510   6.8204   3.3234   32.803   12.545   24.994   6.5639 7.808601 14.15835 
1 1 1   11   32   12 o   54.549   4.4214   32.316   3.8449   29.784   8.3372   33.000   4.3332   52.241   7.9796   56.856   3.8106 -4.615646 8.842768 
1 1 1   11   32   13 o   50.270   4.4276   26.322   3.3757   27.590   8.0596   26.052   3.7175   50.034   8.0541   50.506   3.6803 -0.4715576 8.855119 
1 1 1   11   32   14 o   24.405   5.8503   6.7425   3.1945   1.9546   7.7306   7.7284   3.5080   22.464   9.6255   26.346   6.6524 -3.881639 11.70061 
1 1 1   11   32   15 o   26.240   5.6365   8.1128   2.7440   4.9642   7.5259   8.5956   2.9469   24.347   9.8783   28.133   5.4312 -3.785559 11.27295 
1 1 1   11   32   16 o   21.385   5.8833   3.3329   2.5493   6.3155   7.4733   2.9401   2.7119   25.384   10.011   17.386   6.1836 7.997601 11.76655 
1 1 1   11   32   17 o   40.098   5.4801   21.501   2.9679   14.226   7.6778   22.779   3.2180   33.101   10.414   47.095   3.4165 -13.99350 10.96011 
1 1 1   11   32   18 o   38.395   5.6089   19.509   3.3998   13.330   7.5930   21.058   3.8022   31.883   10.388   44.907   4.2334 -13.02432 11.21789 
1 1 1   11   32   19 o   31.436   5.9924   13.082   2.9557   8.1467   9.9117   13.564   3.0966   26.928   11.184   35.944   4.3075 -9.015522 11.98490 
1 1 1   11   32   20 o   23.616   5.4576   7.1953   3.0976   1.5873   6.7867   8.6710   3.4814   19.971   8.7887   27.261   6.4732 -7.289806 10.91526 
1 1 1   11   32   21 o   24.778   5.9775   7.5826   2.8305   2.2746   10.685   7.9832   2.9354   23.081   10.505   26.474   5.7067 -3.392450 11.95501 
1 1 1   11   32   22 o   16.262   4.9057   1.5699   2.6708  -7.2294   7.1803   2.9829   2.8773   15.480   7.4944   17.043   6.3324 -1.562967 9.811481 
1 1 1   11   32   23 o   39.438   5.4501   19.849   3.1109   18.435   7.5763   20.136   3.4117   35.310   10.173   43.566   3.9156 -8.255722 10.90023 
1 1 1   11   33    0 o   53.509   8.7601   34.446   8.1405   38.815   11.760   30.426   11.280   57.912   11.390   49.105   13.313 0.000000 0.000000 
1 1 1   11   33    1 o   30.960   7.3461   10.230   5.4903   7.1013   7.8330   13.252   7.6977   27.700   10.417   34.220   10.361 -6.520350 14.69216 
1 1 1   11   33    2 o   31.285   6.1510   9.7954   3.1174   12.004   8.2158   9.4239   3.3694   32.860   10.806   29.711   5.8795 3.149183 12.30202 
1 1 1   11   33    3 o   62.858   3.9519   39.626   4.3442   43.222   8.6993   38.432   5.0142   64.246   6.7703   61.470   4.0786 2.776619 7.903893 
1 1 1   11   33    4 o   62.671   3.8494   40.996   3.8977   39.596   8.4633   41.373   4.3911   61.414   6.8903   63.928   3.4344 -2.513748 7.698852 
1 1 1   11   33    5 o   55.557   4.1979   31.662   3.8539   32.711   8.2488   31.370   4.3589   55.564   7.4227   55.549   3.9235 0.1568222E-01 8.395878 
1 1 1   11   33    6 o   51.786   4.0537   24.534   3.5701   34.472   7.8478   21.940   4.0090   57.218   6.8578   46.355   4.3242 10.86257 8.107340 
1 1 1   11   33    7 o   77.608   3.1283   63.370   3.9808   58.540   8.3883   64.774   4.5225   75.117   5.5835   80.099   2.8231 -4.982651 6.256647 
1 1 1   11   33    8 o   89.248   3.0383   83.427   4.8358   77.358   9.0218   85.874   5.7282   86.414   5.2202   92.082   3.1104 -5.668785 6.076534 
1 1 1   11   33    9 o   35.182   5.8393   14.268   3.2688   12.682   7.9980   14.586   3.5817   32.787   10.662   37.576   4.7659 -4.788620 11.67853 
1 1 1   11   33   10 o   33.560   6.4622   14.184   3.2341   7.2579   11.632   14.764   3.3669   29.276   12.135   37.844   4.4484 -8.567736 12.92446 
1 1 1   11   33   11 o   29.751   5.9982   9.5527   2.9729   10.338   7.9461   9.4249   3.2057   29.981   10.592   29.521   5.6315 0.4597740 11.99643 
1 1 1   11   33   12 o   35.990   5.8552   15.684   3.5467   12.759   7.8847   16.425   3.9711   32.324   10.586   39.655   5.0070 -7.331097 11.71046 
1 1 1   11   33   13 f   44.707   4.8136   20.285   2.9782   24.654   7.8501   19.550   3.2188   45.769   8.8930   43.644   3.6876 2.125889 9.627262 
1 1 1   11   33   14 o   42.849   5.5431   23.478   3.4182   16.812   7.9541   24.988   3.7856   36.443   10.399   49.254   3.8429 -12.81103 11.08614 
1 1 1   11   33   15 f   37.251   5.7366   17.324   2.9540   14.426   8.2355   17.752   3.1646   33.067   10.819   41.435   3.8188 -8.367516 11.47317 
1 1 1   11   33   16 o   23.776   6.6154   5.4576   3.2676   3.2203   11.651   5.6486   3.4042   25.265   11.278   22.288   6.9190 2.977036 13.23082 
1 1 1   11   33   17 o   36.724   6.4935   16.273   2.9524   17.150   10.954   16.204   3.0659   33.969   12.393   39.478   3.8831 -5.508377 12.98694 
1 1 1   11   33   18 o   40.361   5.4855   19.763   2.9234   18.755   7.9691   19.919   3.1425   36.926   10.368   43.796   3.5876 -6.869961 10.97094 
1 1 1   11   33   19 o   21.650   5.9051   4.1897   2.6804   7.4888   7.4491   3.6990   2.8728   24.883   9.9370   18.417   6.3824 6.465857 11.81011 
1 1 1   11   33   20 o   19.858   5.9154   3.4156   2.7633  -1.5149   10.756   3.7641   2.8592   21.257   9.9695   18.458   6.3701 2.798710 11.83086 
1 1 1   11   33   21 f   17.157   5.1183   2.2673   2.6153  -2.6691   7.0709   3.0496   2.8149   17.243   8.0863   17.071   6.2769 0.1722107 10.23662 
1 1 1   11   33   22 o   20.902   5.5359   5.1400   2.6124   3.9459   7.3465   5.3128   2.7951   20.842   9.1579   20.963   6.2224 -0.1217175 11.07188 
1 1 1   11   34    0 o   19.374   8.7413   2.8686   7.3858  -0.1014   10.762   5.5128   10.155   17.862   11.863   20.885   12.842 0.000000 0.000000 
1 1 1   11   34    1 o   34.149   7.0496   13.635   5.1593   11.464   7.3171   15.780   7.2756   31.556   10.193   36.741   9.7411 -5.184656 14.09921 
1 1 1   11   34    2 o   68.511   4.0224   49.072   5.5075   47.645   7.8538   50.453   7.7254   67.461   5.8210   69.560   5.5530 -2.099548 8.044859 
1 1 1   11   34    3 o   74.395   3.3137   55.576   4.3758   60.414   8.5587   53.864   5.0915   76.030   5.6285   72.761   3.4988 3.269386 6.627367 
1 1 1   11   34    4 o   94.278   2.9218   90.629   4.9823   92.279   9.3139   89.968   5.8970   94.383   4.9341   94.173   3.1309 0.2101593 5.843622 
1 1 1   11   34    5 o   32.792   5.9897   12.648   3.6916   10.189   7.6685   13.390   4.2117   29.929   10.422   35.655   5.9063 -5.725817 11.97940 
1 1 1   11   34    6 o   27.283   6.2973   6.9410   3.2050   11.406   7.7183   6.0108   3.5232   31.174   10.474   23.391   6.9948 7.782852 12.59468 
1 1 1   11   34    7 o   50.482   4.8187   29.829   3.5751   23.941   7.8431   31.374   4.0167   45.536   8.9303   55.427   3.6234 -9.891022 9.637383 
1 1 1   11   34    8 o   31.644   6.1937   11.643   3.6195   10.890   7.9106   11.842   4.0706   30.467   10.588   32.822   6.4303 -2.354635 12.38747 
1 1 1   11   34    9 o   34.389   6.4926   14.641   3.3454   10.577   11.012   15.054   3.5114   30.708   12.139   38.070   4.6117 -7.362234 12.98514 
1 1 1   11   34   10 o   36.041   5.6379   16.449   2.9981   11.984   7.8370   17.214   3.2450   31.212   10.554   40.871   3.9698 -9.658878 11.27590 
1 1 1   11   34   11 o   21.546   6.0831   2.8733   2.8812   7.1954   7.8494   2.2003   3.0974   26.387   10.297   16.705   6.4790 9.682116 12.16615 
1 1 1   11   34   12 o   34.312   6.0452   13.891   3.6524   13.640   8.0118   13.957   4.1036   32.527   10.671   36.098   5.6840 -3.571033 12.09044 
1 1 1   11   34   13 o   38.079   5.6359   16.797   2.9708   17.056   8.0757   16.756   3.1948   35.977   10.547   40.181   3.9756 -4.204067 11.27185 
1 1 1   11   34   14 o   66.389   3.7080   48.018   3.8455   45.330   8.5892   48.692   4.3006   63.828   6.7284   68.950   3.1186 -5.122345 7.416033 
1 1 1   11   34   15 o   29.354   6.1894   9.3193   3.1302   13.188   7.9665   8.6130   3.4040   31.254   10.641   27.455   6.3252 3.798792 12.37887 
1 1 1   11   34   16 o   35.023   5.6921   14.398   2.8330   15.513   7.9491   14.235   3.0320   33.237   10.613   36.808   4.1187 -3.570950 11.38420 
1 1 1   11   34   17 o   26.494   5.9640   7.7784   2.7314   10.343   7.8225   7.4223   2.9149   27.538   10.397   25.449   5.8464 2.089458 11.92801 
1 1 1   11   34   18 o   30.039   6.5476   10.181   2.9200   14.599   10.653   9.8217   3.0363   30.436   11.969   29.642   5.3142 0.7942162 13.09527 
1 1 1   11   34   19 o   17.027   5.1310   2.0961   2.6934  -4.3415   7.4757   3.0564   2.8873   16.916   8.0628   17.137   6.3481 -0.2205296 10.26195 
1 1 1   11   34   20 o   25.324   6.0563   8.2434   2.8346   5.6861   10.928   8.4279   2.9350   23.671   10.728   26.977   5.6244 -3.306789 12.11263 
1 1 1   11   35    0 o   29.889   10.316   15.426   7.2069   15.839   10.423   15.047   9.9756   30.226   14.750   29.551   14.428 0.000000 0.000000 
1 1 1   11   35    1 o   26.491   7.0151   7.3462   5.0254   6.8583   7.2550   7.7963   6.9677   26.087   9.9645   26.895   9.8769 -0.8087482 14.03012 
1 1 1   11   35    2 f   33.436   6.8660   13.180   5.0821   18.494   7.3978   8.4305   6.9936   39.326   9.4987   27.546   9.9167 11.78030 13.73193 
1 1 1   11   35    3 o   49.818   4.0910   23.630   3.1943   30.991   7.7226   22.111   3.5085   53.205   7.2573   46.430   3.7783 6.775772 8.181944 
1 1 1   11   35    4 o   61.946   3.8443   42.874   3.8256   36.117   8.0044   44.874   4.3552   57.566   6.9524   66.327   3.2831 -8.760979 7.688650 
1 1 1   11   35    5 o   26.221   5.9163   8.0671   3.2136   5.2641   7.4701   8.7036   3.5598   24.547   9.8900   27.895   6.4959 -3.348234 11.83253 
1 1 1   11   35    6 o   20.707   6.0179   1.6134   3.1176   7.1775   7.6220   0.4955   3.4165   26.300   10.171   15.115   6.4350 11.18505 12.03577 
1 1 1   11   35    7 o   40.521   5.4291   18.826   3.2690   18.100   7.7402   18.984   3.6064   38.215   10.009   42.827   4.2104 -4.612446 10.85819 
1 1 1   11   35    8 o   28.103   5.2375   10.461   3.4261   0.9329   6.8447   13.646   3.9576   20.388   8.8998   35.818   5.5245 -15.43025 10.47508 
1 1 1   11   35    9 o   28.564   5.7755   9.1917   2.9464   10.146   6.9296   8.9811   3.2554   28.719   9.9163   28.409   5.9237 0.3099022 11.55093 
1 1 1   11   35   10 o   20.184   5.8405   2.9905   2.8573   3.5113   7.6925   2.9072   3.0774   22.770   9.6739   17.599   6.5469 5.171110 11.68106 
1 1 1   11   35   11 o   20.768   5.8301   3.9116   2.9219   1.5938   8.0436   4.2639   3.1361   21.705   9.5596   19.831   6.6763 1.873964 11.66016 
1 1 1   11   35   12 o   18.835   5.7550   1.4262   2.8188   3.6456   7.8017   1.0930   3.0230   22.758   9.7078   14.911   6.1838 7.846630 11.50999 
1 1 1   11   35   13 o   41.572   5.2106   17.767   2.9475   23.778   8.0869   16.846   3.1652   42.963   9.6483   40.181   3.9387 2.782459 10.42127 
1 1 1   11   35   14 o   20.019   5.7571   3.2600   2.6279   4.2326   7.7520   3.1338   2.7933   22.593   9.6584   17.444   6.2684 5.149307 11.51424 
1 1 1   11   35   15 o   22.522   5.7213   5.8955   2.8305   3.5210   7.7026   6.2662   3.0435   21.909   9.5014   23.135   6.3763 -1.226723 11.44262 
1 1 1   11   35   16 o   21.245   5.4284   5.3523   2.7280  -0.3463   7.7875   6.1494   2.9125   19.539   8.9130   22.951   6.1990 -3.411547 10.85676 
1 1 1   11   35   17 o   36.000   6.1250   19.458   2.7786   13.346   11.088   19.867   2.8702   28.327   11.801   43.673   3.2860 -15.34644 12.25000 
1 1 1   11   35   18 o   21.401   5.9587   4.2928   2.7293   7.9457   7.8699   3.7934   2.9098   24.467   10.042   18.336   6.4167 6.130957 11.91735 
1 1 1   11   36    0 o   62.022   6.2043   42.614   7.4676   45.664   10.948   39.960   10.212   64.468   8.5520   59.576   8.9910 0.000000 0.000000 
1 1 1   11   36    1 o   18.386   5.9222  -2.3646   4.8518   0.1962   7.0190  -4.7078   6.7141   20.002   8.8547   16.769   7.8667 3.233627 11.84442 
1 1 1   11   36    2 o   34.992   6.8670   15.115   5.0076   18.695   7.4887   12.220   6.7347   38.713   9.6863   31.271   9.7366 7.441431 13.73409 
1 1 1   11   36    3 o   36.498   5.4838   13.506   3.0724   18.755   7.6012   12.481   3.3590   38.588   9.8217   34.409   4.8810 4.178371 10.96765 
1 1 1   11   36    4 o   24.918   6.0129   6.7414   3.0092   7.0543   7.4965   6.6813   3.2856   25.624   10.050   24.213   6.6039 1.410961 12.02573 
1 1 1   11   36    5 o   22.927   6.1972   4.1240   3.1628   9.1318   7.5958   3.0737   3.4787   27.566   10.279   18.288   6.9248 9.278334 12.39438 
1 1 1   11   36    6 o   19.120   5.4532   3.0550   2.9777  -3.6439   7.6242   4.2607   3.2346   18.343   8.5425   19.897   6.7804 -1.553396 10.90635 
1 1 1   11   36    7 o   18.143   5.3610   2.1240   3.0436  -6.1404   7.8240   3.5977   3.3038   17.423   8.2787   18.864   6.8134 -1.440907 10.72194 
1 1 1   11   36    8 o   26.390   7.1191   5.6160   3.5687   14.695   10.858   4.5166   3.7786   32.220   12.224   20.560   7.3004 11.65974 14.23828 
1 1 1   11   36    9 o   28.160   6.2129   6.3578   3.0145   17.516   7.9205   4.4677   3.2599   36.163   10.396   20.157   6.8068 16.00536 12.42584 
1 1 1   11   36   10 o   37.238   5.4685   13.320   2.9865   22.044   7.9658   11.893   3.2215   41.072   9.8166   33.404   4.8220 7.668270 10.93696 
1 1 1   11   36   11 f   24.625   6.2092   4.4971   2.9093   14.237   7.8013   2.9238   3.1355   31.808   10.530   17.442   6.5833 14.36532 12.41849 
1 1 1   11   36   12 o   53.455   4.0807   29.487   3.1624   34.917   8.1365   28.521   3.4322   54.400   7.4785   52.511   3.2681 1.888981 8.161395 
1 1 1   11   36   13 o   32.352   5.6880   13.115   2.9765   12.274   7.6790   13.263   3.2289   29.464   10.413   35.239   4.5814 -5.775717 11.37595 
1 1 1   11   36   14 o   46.867   5.0464   26.076   3.3618   25.486   7.9751   26.204   3.7072   43.741   9.3870   49.993   3.7077 -6.252678 10.09275 
1 1 1   11   36   15 o   40.627   5.4816   19.808   3.0181   21.334   8.0394   19.557   3.2563   38.204   10.290   43.050   3.7820 -4.845917 10.96324 
1 1 1   11   36   16 o   30.308   5.1408   14.181   2.8714   5.1984   7.4001   15.774   3.1155   22.145   9.4506   38.471   4.0491 -16.32636 10.28151 
1 1 1   11   37    0 f   20.590   8.8198   5.2278   6.9269   12.450   10.340  -0.6523   9.3297   25.415   14.079   15.766   10.628 0.000000 0.000000 
1 1 1   11   37    1 o   17.893   5.8276  -2.5183   4.8365  -0.8845   6.9041  -4.0928   6.7774   18.858   8.5376   16.927   7.9344 1.930471 11.65529 
1 1 1   11   37    2 o   22.106   6.8372   2.4621   5.6703   3.3513   7.1577   0.9637   9.2914   21.986   9.3360   22.225   9.9914 -0.2391167 13.67435 
1 1 1   11   37    3 f   39.630   7.4562   20.755   5.9167   19.325   7.6075   22.944   9.4129   38.590   9.8278   40.669   11.216 -2.078545 14.91236 
1 1 1   11   37    4 o   41.876   6.1003   21.823   4.9159   18.949   7.7171   23.786   6.3773   37.912   10.024   45.841   6.9559 -7.928898 12.20067 
1 1 1   11   37    5 o   35.780   6.6055   15.460   4.7372   22.420   7.7950   11.385   5.9651   41.757   9.5388   29.803   9.1401 11.95442 13.21097 
1 1 1   11   37    6 o   55.024   4.8335   35.528   5.0357   29.088   7.9489   39.846   6.5083   49.441   8.0388   60.608   5.3692 -11.16655 9.666994 
1 1 1   11   37    7 o   29.244   7.2588   11.887   5.1316   9.2914   10.628   12.676   5.8599   27.185   11.451   31.302   8.9235 -4.117319 14.51763 
1 1 1   11   37    8 o   23.469   5.2407   7.4261   3.0112  -1.6674   7.4877   9.1805   3.2889   18.641   8.5980   28.297   5.9945 -9.655752 10.48135 
1 1 1   11   37    9 o   17.676   5.4763   1.4597   2.9522   0.2076   7.4295   1.6945   3.2170   19.576   8.8601   15.776   6.4388 3.800477 10.95258 
1 1 1   11   37   10 o   32.288   5.5114   14.225   3.0197   9.5996   7.3994   15.149   3.3077   26.815   10.115   37.761   4.3797 -10.94684 11.02283 
1 1 1   11   37   11 o   19.938   5.5473   4.1632   2.9360   0.0955   7.5094   4.8973   3.1900   19.383   8.8176   20.492   6.7334 -1.109564 11.09455 
1 1 1   11   37   12 o   18.778   5.7033   2.3157   2.8633   4.1979   7.7070   2.0143   3.0841   21.744   9.4680   15.812   6.3612 5.932090 11.40651 
1 1 1   11   37   13 o   16.758   5.2202   1.0552   3.0036   0.6834   6.2264   1.1679   3.4289   18.256   8.1940   15.260   6.4700 2.995445 10.44040 
1 1 1   11   37   14 o   35.503   6.5318   16.969   3.1530   19.676   11.395   16.745   3.2811   31.533   12.385   39.474   4.1560 -7.941652 13.06370 
1 1 1   11   38    0 o   22.550   9.0522   9.6573   6.6150   5.2340   9.8861   13.243   8.9013   18.969   12.108   26.131   13.459 0.000000 0.000000 
1 1 1   11   38    1 o   47.287   6.6684   26.938   5.7886   22.207   6.9918   37.249   10.321   41.949   8.6294   52.626   10.169 -10.67701 13.33686 
1 1 1   11   38    2 o   23.508   7.0620   4.7987   5.5963   2.5051   7.0217   8.7926   9.2658   20.693   9.0236   26.323   10.866 -5.629917 14.12398 
1 1 1   11   38    3 o   18.945   6.0099   0.1163   4.6813   2.2497   7.1931  -1.4513   6.1658   20.663   9.0707   17.227   7.8865 3.435467 12.01975 
1 1 1   11   38    4 o   27.532   6.7575   10.245   4.6677   7.6551   7.3189   12.021   6.0602   24.990   9.8906   30.074   9.2105 -5.083876 13.51507 
1 1 1   11   38    5 o   27.577   6.8501   10.123   4.6122   10.631   7.4321   9.8047   5.8818   27.836   10.203   27.318   9.1431 0.5181828 13.70020 
1 1 1   11   38    6 o   32.561   7.3438   14.387   4.9747   17.489   9.8669   13.329   5.7604   33.141   11.794   31.981   8.7539 1.160198 14.68770 
1 1 1   11   38    7 o   40.684   5.9678   21.918   4.6287   17.307   7.4555   24.809   5.9045   34.796   10.113   46.572   6.3391 -11.77631 11.93552 
1 1 1   11   38    8 o   24.262   6.4735   7.7932   4.3104   6.0424   7.3609   8.7069   5.3174   22.965   9.5942   25.559   8.6935 -2.594212 12.94702 
1 1 1   11   38    9 o   15.563   5.1314  -3.8135   4.2070 -11.4275   6.7746   0.9656   5.3672   13.557   6.7108   17.569   7.7646 -4.011829 10.26274 
1 1 1   11   38   10 o   19.699   6.4261   0.4498   4.6014   4.6419   10.666  -0.5088   5.1004   23.270   10.566   16.127   7.3177 7.143473 12.85223 
1 1 1   11   38   11 o   21.907   6.7339   4.8336   4.5814   6.5417   10.999   4.4751   5.0394   23.683   10.746   20.132   8.1182 3.550514 13.46784 
1 1 1   11   39    0 o   13.813   9.7270  -4.8996   9.8221  -4.8996   9.8221  ?   ?    13.813   9.7270  ?   ?  0.000000 0.000000 
1 1 1   11   39    1 f   21.891   6.7905   4.1853   5.5470   4.7559   6.7529   3.0016   9.7262   21.651   9.1245   22.131   10.059 -0.4800377 13.58092 
1 1 1   11   39    2 o   40.427   6.0953   21.352   4.7624   21.534   7.0405   21.197   6.4661   40.145   8.9936   40.709   8.2297 -0.5641518 12.19066 
1 1 1   11   39    3 o   20.523   6.2026   3.6083   4.4992   3.2096   6.8424   3.9120   5.9718   20.541   8.9323   20.506   8.6083 0.3503799E-01 12.40518 
1 1 1   11   39    4 o   21.905   6.4043   5.1502   4.5002   6.0542   7.0533   4.5295   5.8443   22.841   9.4573   20.969   8.6383 1.871941 12.80860 
1 1 1   11   39    5 o   25.696   6.8566   8.8332   4.6442   11.677   7.8014   7.2725   5.7799   27.753   10.404   23.639   8.9334 4.113934 13.71315 
1 1 1   11   39    6 o   18.613   6.0373   0.5180   4.7283  -1.6204   9.3809   1.2463   5.4745   19.508   9.1876   17.718   7.8347 1.789770 12.07450 
1 1 1   11   39    7 o   29.813   6.3666   15.048   4.9059   3.3955   10.832   18.055   5.5026   22.027   10.229   37.599   7.5832 -15.57285 12.73313 
1 1 1   12    0    1 o  317.285   6.0083  1005.81   35.665  1023.14   62.757  997.548   43.345  319.103   9.8540  315.467   6.8773 0.000000 0.000000 
1 1 1   12    0    2 o   30.011   5.8157   10.380   2.6722   11.485   5.4335   10.028   3.0690   29.714   10.192   30.309   5.6052 0.000000 0.000000 
1 1 1   12    0    3 o  477.366   10.346  2294.26   98.568  2305.90  140.170  2282.88  138.635  478.557   14.675  476.175   14.587 0.000000 0.000000 
1 1 1   12    0    4 o  299.951   5.6646  906.574   32.230  915.331   39.900  890.131   54.674  302.207   6.6084  297.694   9.2023 0.000000 0.000000 
1 1 1   12    0    5 o  233.568   4.4864  548.319   19.843  550.884   24.489  543.415   33.860  234.477   5.2279  232.659   7.2924 0.000000 0.000000 
1 1 1   12    0    6 o  182.452   2.9772  333.497   10.849  334.812   15.516  332.240   15.175  182.801   4.2491  182.103   4.1714 0.000000 0.000000 
1 1 1   12    0    7 o   34.069   4.6066   12.625   2.7357   16.953   4.1695   9.3526   3.6252   40.128   5.3441   28.010   7.5049 0.000000 0.000000 
1 1 1   12    0    8 o  216.566   4.2366  473.299   17.412  480.030   21.596  460.796   29.434  218.885   4.9388  214.247   6.8849 0.000000 0.000000 
1 1 1   12    0    9 o  168.024   2.8378  282.819   9.5217  285.343   13.649  280.427   13.289  168.753   4.0493  167.296   3.9768 0.000000 0.000000 
1 1 1   12    0   10 o  311.650   5.9254  971.520   34.584  983.492   60.659  965.754   42.096  312.886   9.7141  310.413   6.7879 0.000000 0.000000 
1 1 1   12    0   11 o  529.558   9.9033  2831.14   99.266  2785.50  169.202  2855.10  122.578  525.799   16.123  533.318   11.504 0.000000 0.000000 
1 1 1   12    0   12 o  309.734   4.8082  961.559   29.753  959.449   42.095  963.665   42.061  309.393   6.8101  310.075   6.7896 0.000000 0.000000 
1 1 1   12    0   13 o  315.119   4.8886  995.291   30.775  984.973   43.205  1005.92   43.846  313.461   6.8991  316.777   6.9281 0.000000 0.000000 
1 1 1   12    0   14 f  252.549   3.9957  639.243   20.159  633.248   28.421  645.313   28.599  251.355   5.6600  253.744   5.6415 0.000000 0.000000 
1 1 1   12    0   15 o  152.369   2.7252  232.722   8.2924  230.899   11.759  234.525   11.696  151.772   3.8795  152.966   3.8283 0.000000 0.000000 
1 1 1   12    0   16 o  308.711   4.8015  955.918   29.614  952.412   41.853  959.434   41.907  308.142   6.7985  309.280   6.7823 0.000000 0.000000 
1 1 1   12    0   17 o   85.587   2.8458   73.580   4.8377   70.888   6.5856   76.735   7.1300   83.893   3.9437   87.282   4.1039 0.000000 0.000000 
1 1 1   12    0   18 o   98.752   3.0679   97.494   5.7123   96.095   7.0058  100.268   9.8669   97.800   3.5922   99.704   4.9744 0.000000 0.000000 
1 1 1   12    0   19 o  130.764   2.4989  171.565   6.5073  170.432   9.5390  172.551   8.8997  130.344   3.6656  131.183   3.3972 0.000000 0.000000 
1 1 1   12    0   20 o  122.783   3.2819  151.290   7.9961  155.005   11.964  148.291   10.749  124.118   4.8357  121.448   4.4384 0.000000 0.000000 
1 1 1   12    0   21 f  139.714   2.5608  195.331   7.1140  200.605   10.623  191.044   9.5790  141.406   3.7622  138.022   3.4750 0.000000 0.000000 
1 1 1   12    0   22 o  114.705   2.3622  132.327   5.3917  127.897   7.8672  136.250   7.4038  112.868   3.4925  116.543   3.1817 0.000000 0.000000 
1 1 1   12    0   23 o   58.847   2.7803   35.111   3.1656   35.295   5.0543   34.993   4.0608   58.880   4.3390   58.813   3.4776 0.000000 0.000000 
1 1 1   12    0   24 o   72.715   2.5672   53.296   3.6385   53.602   5.7556   53.093   4.6960   72.826   3.9766   72.605   3.2479 0.000000 0.000000 
1 1 1   12    0   25 o  125.833   3.0274  161.292   7.3809  168.642   9.5080  150.146   11.709  129.594   3.6749  122.071   4.8120 0.000000 0.000000 
1 1 1   12    0   26 o   83.271   2.5237   70.164   4.1487   67.228   6.2221   72.515   5.5668   81.641   3.8287   84.901   3.2891 0.000000 0.000000 
1 1 1   12    0   27 o  210.471   4.2206  443.045   16.475  455.744   29.524  437.303   19.853  212.350   6.9682  208.591   4.7644 0.000000 0.000000 
1 1 1   12    0   28 o   45.339   3.7147   20.857   3.2129   24.232   5.2781   18.870   4.0497   48.141   5.6111   42.537   4.8694 0.000000 0.000000 
1 1 1   12    0   29 o   40.015   4.7130   17.876   2.9514   9.0670   3.9480   29.036   4.4438   26.737   8.4280   53.293   4.2212 0.000000 0.000000 
1 1 1   12    0   30 o   52.065   3.5976   29.511   3.4516   22.461   5.4228   34.312   4.4751   46.044   6.0544   58.085   3.8876 0.000000 0.000000 
1 1 1   12    0   31 o  110.889   2.9758  125.176   6.4213  129.031   8.3064  119.451   10.123  113.166   3.6785  108.611   4.6788 0.000000 0.000000 
1 1 1   12    0   32 o   16.528   5.8953   3.5292   3.0148  -1.6296   4.8586   6.7594   3.8445   11.347   7.6553   21.709   8.9674 0.000000 0.000000 
1 1 1   12    0   33 o   16.541   6.2188   4.1710   2.7880   2.9826   4.6836   4.8232   3.4697   15.293   9.0524   17.789   8.5292 0.000000 0.000000 
1 1 1   12    0   34 o   66.043   2.7506   45.172   3.4928   41.798   5.5555   47.377   4.4916   63.762   4.3988   68.324   3.3035 0.000000 0.000000 
1 1 1   12    0   35 o   60.024   3.8695   38.475   3.7832   36.737   7.8398   39.003   4.3193   58.239   6.8932   61.810   3.5179 0.000000 0.000000 
1 1 1   12    0   36 o   19.069   6.7329   5.9359   3.0938   6.2762   3.8217   5.2890   5.2698   20.118   8.9926   18.020   10.023 0.000000 0.000000 
1 1 1   12    0   37 o   31.088   12.496   15.328   7.5265   15.328   7.5265  ?   ?    31.088   12.496  ?   ?  0.000000 0.000000 
1 1 1   12    0   38 o   37.877   11.312   19.945   7.4497   19.945   7.4497  ?   ?    37.877   11.312  ?   ?  0.000000 0.000000 
1 1 1   12    1    0 o  837.531   15.802  7036.43  245.806  6929.99  296.439  7270.68  439.758  829.252   17.892  845.811   26.051 0.000000 0.000000 
1 1 1   12    1    1 o  249.235   3.1669  621.604   15.785  626.681   22.499  616.683   22.151  250.236   4.4956  248.233   4.4617 2.002777 6.333768 
1 1 1   12    1    2 f  142.726   2.2424  203.702   6.2751  203.362   8.1068  204.209   9.9113  142.583   2.8428  142.868   3.4687 -0.2857971 4.484802 
1 1 1   12    1    3 o  292.683   3.9049  859.964   21.650  865.005   26.683  850.251   37.040  293.996   4.5380  291.370   6.3561 2.626373 7.809836 
1 1 1   12    1    4 o  239.390   2.8571  574.493   13.581  582.783   18.221  564.131   20.371  241.346   3.7749  237.434   4.2897 3.911636 5.714159 
1 1 1   12    1    5 o  303.392   3.5720  921.783   21.466  917.922   32.664  924.718   28.481  302.813   5.3934  303.971   4.6848 -1.158173 7.143916 
1 1 1   12    1    6 o  223.221   2.6952  498.590   11.912  498.170   18.171  498.907   15.776  223.130   4.0718  223.312   3.5322 -0.1815948 5.390332 
1 1 1   12    1    7 o  514.443   5.9777  2655.18   60.948  2668.93   81.052  2637.29   92.456  516.063   7.8529  512.821   9.0145 3.242126 11.95531 
1 1 1   12    1    8 o  396.468   4.9566  1574.18   39.298  1560.38   55.074  1588.48   56.091  394.702   6.9767  398.234   7.0424 -3.532471 9.913116 
1 1 1   12    1    9 o  181.222   2.1085  327.889   7.6304  317.919   10.450  339.277   11.168  178.277   2.9307  184.167   3.0321 -5.889297 4.216988 
1 1 1   12    1   10 o  415.827   4.8455  1735.70   40.022  1699.95   59.885  1764.55   53.801  411.904   7.2693  419.749   6.4088 -7.844727 9.690992 
1 1 1   12    1   11 o  467.898   5.4542  2193.71   50.506  2191.81   66.762  2196.25   77.229  467.734   7.1367  468.062   8.2498 -0.3273315 10.90839 
1 1 1   12    1   12 o  418.614   4.5409  1752.96   37.983  1801.50   55.169  1709.22   52.371  424.109   6.5041  413.120   6.3384 10.98889 9.081834 
1 1 1   12    1   13 o  615.021   6.6195  3796.25   81.421  3780.82  114.660  3811.93  115.638  613.766   9.3407  616.276   9.3820 -2.509827 13.23902 
1 1 1   12    1   14 o  298.487   3.5451  890.659   20.912  900.994   32.237  883.151   27.477  299.953   5.3737  297.022   4.6255 2.930298 7.090225 
1 1 1   12    1   15 o  189.630   2.5992  359.351   9.8464  370.503   14.342  349.408   13.542  192.407   3.7270  186.853   3.6237 5.553665 5.198308 
1 1 1   12    1   16 o  266.636   3.6511  706.944   18.172  697.647   21.977  727.043   32.313  263.971   4.1628  269.301   5.9995 -5.329590 7.302194 
1 1 1   12    1   17 o  201.656   2.5216  407.978   10.099  398.880   15.113  415.317   13.575  199.607   3.7857  203.704   3.3320 -4.096985 5.043193 
1 1 1   12    1   18 f  162.067   2.3287  262.788   7.5457  257.335   10.508  268.594   10.843  160.333   3.2769  163.801   3.3097 -3.468140 4.657474 
1 1 1   12    1   19 o  121.914   1.7140  147.949   4.1661  139.127   5.6259  158.659   6.1991  117.913   2.3856  125.915   2.4616 -8.002373 3.427939 
1 1 1   12    1   20 o  172.875   2.2099  299.635   7.5956  302.734   10.231  295.830   11.338  173.886   2.9419  171.865   3.2984 2.021149 4.419753 
1 1 1   12    1   21 o  257.082   2.8716  662.438   14.761  671.989   21.150  653.367   20.612  258.885   4.0847  255.280   4.0372 3.604492 5.743194 
1 1 1   12    1   22 o   97.044   1.6364   94.266   3.1759   94.191   4.5163   94.340   4.4669   97.005   2.3279   97.083   2.3006 -0.7810211E-01 3.272852 
1 1 1   12    1   23 o  121.615   1.8264  147.746   4.3822  145.986   5.7286  150.228   6.8040  120.756   2.3720  122.473   2.7778 -1.716194 3.652716 
1 1 1   12    1   24 o  184.742   2.3445  342.881   8.5937  348.246   11.502  336.102   12.929  186.413   3.0851  183.072   3.5312 3.340347 4.689075 
1 1 1   12    1   25 o  107.969   2.2871  118.230   4.8218  110.211   7.5510  123.752   6.2656  104.807   3.6023  111.131   2.8190 -6.323494 4.574247 
1 1 1   12    1   26 o  119.684   1.7273  143.411   4.1337  139.788   5.7713  147.227   5.9235  118.133   2.4427  121.236   2.4430 -3.102440 3.454701 
1 1 1   12    1   27 o   75.831   1.8692   57.749   2.8264   55.782   4.1176   59.502   3.8868   74.599   2.7598   77.062   2.5219 -2.462402 3.738487 
1 1 1   12    1   28 o  137.799   1.8492  189.276   5.0786  203.086   7.5781  178.017   6.8425  142.330   2.6622  133.268   2.5672 9.062119 3.698325 
1 1 1   12    1   29 o  113.475   1.8732  128.950   4.2006  127.883   5.5195  130.419   6.4753  112.943   2.4435  114.007   2.8399 -1.064064 3.746402 
1 1 1   12    1   30 o  107.604   1.7471  116.050   3.7585  112.351   5.2393  119.971   5.3948  105.838   2.4751  109.370   2.4663 -3.531609 3.494126 
1 1 1   12    1   31 o   43.041   2.9402   18.947   2.4971   20.456   3.3601   17.086   3.7319   45.023   3.7316   41.059   4.5447 3.964455 5.880358 
1 1 1   12    1   32 o   73.418   1.8196   53.960   2.6659   57.427   3.9331   51.014   3.6258   75.587   2.6017   71.249   2.5445 4.337906 3.639111 
1 1 1   12    1   33 o   49.117   2.3388   24.212   2.2861   26.295   3.4496   22.581   3.0527   50.973   3.3837   47.261   3.2296 3.712002 4.677584 
1 1 1   12    1   34 o   74.708   1.8453   56.289   2.7534   54.873   3.7792   57.891   4.0197   73.721   2.5632   75.695   2.6552 -1.974289 3.690513 
1 1 1   12    1   35 o   30.694   4.5479   10.333   2.6222   10.885   4.3468   10.017   3.2877   31.025   7.1476   30.362   5.6255 0.6632652 9.095819 
1 1 1   12    1   36 o   32.638   4.5094   11.447   2.7584   14.193   4.6152   9.9208   3.4406   35.413   6.7585   29.863   5.9718 5.550407 9.018850 
1 1 1   12    1   37 o   26.048   7.0706   8.0694   5.1782   7.1812   7.6927   8.8054   7.0021   25.367   10.108   26.729   9.8890 -1.361803 14.14112 
1 1 1   12    1   38 o   39.983   6.4058   20.435   5.2540   28.993   7.7886   13.288   7.1172   49.071   7.9360   30.896   10.058 18.17592 12.81159 
1 1 1   12    2    0 o   82.585   2.5846   68.798   3.9926   69.142   4.8819   68.103   6.9382   82.988   2.9495   82.183   4.2452 0.000000 0.000000 
1 1 1   12    2    1 o  359.003   4.1941  1290.90   29.819  1292.89   39.516  1288.27   45.441  359.358   5.4982  358.647   6.3351 0.7111206 8.388290 
1 1 1   12    2    2 o   84.073   1.5095   70.691   2.5380   70.138   3.5709   71.254   3.6081   83.741   2.1321   84.405   2.1374 -0.6634674 3.018951 
1 1 1   12    2    3 o  489.487   6.4578  2407.05   59.709  2414.62   73.329  2392.15  102.858  490.881   7.4692  488.092   10.537 2.788666 12.91557 
1 1 1   12    2    4 f  687.089   9.0696  4746.89  117.367  4742.30  143.590  4756.13  203.725  687.279   10.446  686.900   14.829 0.3787842 18.13929 
1 1 1   12    2    5 o  426.398   4.5987  1820.84   39.216  1811.18   55.161  1830.71   55.762  425.256   6.4856  427.539   6.5213 -2.283142 9.197323 
1 1 1   12    2    6 o  169.245   2.1442  285.799   7.1549  290.855   11.139  282.247   9.3352  170.512   3.2665  167.979   2.7787 2.533203 4.288451 
1 1 1   12    2    7 f  385.853   4.5093  1489.49   34.395  1500.11   52.906  1481.72   45.266  387.003   6.8354  384.703   5.8832 2.299622 9.018551 
1 1 1   12    2    8 o  384.867   4.5086  1484.70   34.398  1494.76   45.791  1471.67   52.110  386.400   5.9254  383.335   6.7970 3.064545 9.017147 
1 1 1   12    2    9 o  215.589   3.0001  462.079   12.068  473.347   21.459  456.867   14.595  217.475   4.9337  213.702   3.4147 3.773193 6.000132 
1 1 1   12    2   10 o  617.104   6.6357  3820.36   81.895  3842.73  116.493  3798.49  115.152  618.885   9.4115  615.324   9.3571 3.560974 13.27146 
1 1 1   12    2   11 o  228.201   2.5693  521.000   11.726  522.700   16.623  519.315   16.544  228.572   3.6362  227.831   3.6308 0.7410431 5.138546 
1 1 1   12    2   12 o  466.097   5.4280  2179.16   50.148  2191.76   66.724  2162.79   76.022  467.718   7.1330  464.476   8.1837 3.241821 10.85595 
1 1 1   12    2   13 o  322.096   3.8107  1041.12   24.384  1016.98   36.430  1060.72   32.821  318.680   5.7157  325.511   5.0415 -6.831177 7.621410 
1 1 1   12    2   14 o  128.076   1.9569  164.625   4.9902  157.618   7.3201  170.709   6.8208  125.520   2.9159  130.633   2.6107 -5.113899 3.913859 
1 1 1   12    2   15 o  148.372   2.2645  220.281   6.7193  219.810   9.5554  220.741   9.4504  148.214   3.2235  148.529   3.1813 -0.3146362 4.529005 
1 1 1   12    2   16 o  246.905   2.9905  609.940   14.603  607.375   19.249  613.419   22.414  246.317   3.9074  247.494   4.5281 -1.176819 5.980983 
1 1 1   12    2   17 o  182.619   2.3186  334.643   8.4425  319.867   12.256  347.986   11.647  178.765   3.4279  186.472   3.1229 -7.706863 4.637124 
1 1 1   12    2   18 o  197.471   3.6892  399.722   13.100  370.888   24.216  411.650   15.575  192.201   6.2997  202.741   3.8412 -10.53996 7.378457 
1 1 1   12    2   19 o  157.226   2.0656  247.276   6.4406  248.787   9.7777  246.118   8.5600  157.640   3.1013  156.812   2.7294 0.8276520 4.131270 
1 1 1   12    2   20 o  101.155   1.6414  102.420   3.3202  100.485   4.7069  104.336   4.6840  100.203   2.3487  102.107   2.2937 -1.904152 3.282894 
1 1 1   12    2   21 o  145.580   1.9623  212.636   5.6960  218.763   7.8259  205.734   8.3061  147.823   2.6470  143.337   2.8974 4.485611 3.924516 
1 1 1   12    2   22 o  103.291   1.6352  106.751   3.3758  107.942   4.8754  105.653   4.6787  103.843   2.3475  102.740   2.2770 1.103851 3.270374 
1 1 1   12    2   23 o   81.428   1.6391   66.381   2.6688   64.839   3.7676   67.934   3.7811   80.478   2.3407   82.378   2.2950 -1.900383 3.278111 
1 1 1   12    2   24 o   61.031   2.0594   37.037   2.4959   35.102   3.3048   39.607   3.8079   59.194   2.7915   62.868   3.0285 -3.673782 4.118816 
1 1 1   12    2   25 o   90.703   1.9532   82.387   3.5422   79.763   4.9479   85.145   5.0733   89.221   2.7728   92.184   2.7517 -2.962189 3.906486 
1 1 1   12    2   26 o  103.764   1.8091  108.057   3.7256  109.466   4.9884  106.281   5.6026  104.542   2.3858  102.986   2.7201 1.556526 3.618151 
1 1 1   12    2   27 o  154.052   2.1109  238.649   6.4579  244.028   8.6902  232.015   9.6508  156.024   2.7849  152.080   3.1729 3.943832 4.221735 
1 1 1   12    2   28 o  135.071   1.9475  182.839   5.2493  199.978   7.5308  166.643   7.3208  141.236   2.6660  128.907   2.8396 12.32956 3.895002 
1 1 1   12    2   29 o   60.476   2.2734   36.662   2.7310   36.131   3.6433   37.345   4.1262   59.991   3.0365   60.961   3.3843 -0.9707222 4.546870 
1 1 1   12    2   30 o  115.349   1.7624  133.424   4.0636  134.498   5.8536  132.425   5.6456  115.791   2.5277  114.906   2.4566 0.8857269 3.524769 
1 1 1   12    2   31 f   86.396   1.7572   74.857   3.0312   76.514   4.4367   73.406   4.1510   87.283   2.5415   85.508   2.4272 1.775017 3.514386 
1 1 1   12    2   32 o   67.543   2.1011   43.701   2.6942   53.012   4.7805   39.367   3.2615   72.507   3.2966   62.580   2.6059 9.927528 4.202132 
1 1 1   12    2   33 o   36.355   3.0247   13.416   2.1945   14.422   3.2334   12.557   2.9880   37.609   4.2986   35.101   4.2563 2.508324 6.049315 
1 1 1   12    2   34 o   44.908   2.6485   20.522   2.3707   21.372   3.5268   19.820   3.2021   45.726   3.8564   44.089   3.6314 1.637150 5.297076 
1 1 1   12    2   35 f   26.040   4.8112   7.2499   2.3122   8.4387   4.5189   6.8283   2.6911   27.102   7.8722   24.979   5.5335 2.123041 9.622416 
1 1 1   12    2   36 o   51.974   3.0097   28.825   2.9801   25.645   4.8600   30.742   3.7726   49.258   4.9332   54.689   3.4491 -5.431389 6.019356 
1 1 1   12    2   37 o   25.670   7.0199   7.4516   5.0635   9.7646   7.8846   5.8281   6.6056   27.726   10.446   23.614   9.3804 4.111616 14.03988 
1 1 1   12    2   38 f   20.356   8.9922   0.0000   0.0000  ?   ?    1.7994   7.1875  ?   ?    20.356   8.9922      ?      ? 
1 1 1   12    2   39 o   29.547   10.601   0.0000   0.0000  ?   ?    13.429   7.9869  ?   ?    29.547   10.601      ?      ? 
1 1 1   12    3    0 o  419.312   7.8806  1764.28   62.112  1771.31  107.941  1760.80   75.945  419.623   12.888  419.000   9.0721 0.000000 0.000000 
1 1 1   12    3    1 o  393.332   4.2517  1548.23   33.431  1519.17   46.427  1579.53   48.177  389.505   5.9598  397.159   6.0653 -7.653595 8.503311 
1 1 1   12    3    2 f  164.650   1.9359  271.162   6.3748  272.861   9.0504  269.489   8.9808  165.162   2.7398  164.138   2.7357 1.023651 3.871827 
1 1 1   12    3    3 o  412.046   4.4476  1700.24   36.651  1694.30   51.643  1706.27   52.025  411.322   6.2777  412.771   6.3019 -1.448944 8.895134 
1 1 1   12    3    4 o  381.107   4.4455  1458.35   33.696  1494.63   45.648  1414.92   49.948  386.360   5.9075  375.853   6.6446 10.50638 8.890956 
1 1 1   12    3    5 o  238.289   2.6429  568.085   12.595  570.517   17.881  565.691   17.744  238.794   3.7441  237.783   3.7311 1.011581 5.285717 
1 1 1   12    3    6 o  166.557   1.9627  277.028   6.5300  268.686   8.9712  286.428   9.5233  163.895   2.7369  169.218   2.8139 -5.323273 3.925371 
1 1 1   12    3    7 o  288.565   3.6563  832.679   21.087  853.296   30.510  813.823   29.179  291.979   5.2247  285.151   5.1164 6.828125 7.312662 
1 1 1   12    3    8 o  353.705   4.9494  1254.29   34.370  1246.61   53.941  1259.54   44.595  352.739   7.6460  354.671   6.2868 -1.932800 9.898768 
1 1 1   12    3    9 f  543.429   6.3220  2960.63   67.969  2966.61  104.091  2956.18   89.742  543.797   9.5708  543.060   8.2626 0.7362061 12.64400 
1 1 1   12    3   10 o  434.273   5.0656  1890.03   43.563  1885.85   66.397  1893.20   57.723  433.793   7.6531  434.754   6.6386 -0.9608154 10.13119 
1 1 1   12    3   11 o  279.101   3.3217  781.330   18.415  764.030   27.545  795.309   24.762  276.287   4.9849  281.914   4.3917 -5.627106 6.643489 
1 1 1   12    3   12 o  407.272   4.7787  1652.91   38.266  1615.79   49.495  1708.06   60.333  401.677   6.1611  412.866   7.3066 -11.18820 9.557436 
1 1 1   12    3   13 o  208.797   2.4082  434.632   10.031  457.230   14.842  415.630   13.610  213.773   3.4714  203.820   3.3388 9.952759 4.816426 
1 1 1   12    3   14 o  250.658   2.8075  628.032   14.060  612.672   19.367  645.148   20.445  247.424   3.9138  253.891   4.0263 -6.467285 5.615063 
1 1 1   12    3   15 o  188.086   2.6998  360.162   9.8548  382.603   12.734  326.649   15.561  195.539   3.2561  180.633   4.3074 14.90672 5.399579 
1 1 1   12    3   16 o  218.110   2.4939  475.924   10.875  484.627   15.627  467.752   15.144  220.042   3.5510  216.179   3.5026 3.862152 4.987795 
1 1 1   12    3   17 o  163.124   2.0108  266.251   6.5599  264.144   9.2365  268.396   9.3183  162.473   2.8425  163.775   2.8449 -1.302246 4.021553 
1 1 1   12    3   18 o   73.896   2.5572   53.716   3.6192   57.981   6.1717   51.480   4.4681   76.079   4.0561   71.713   3.1152 4.366119 5.114370 
1 1 1   12    3   19 o  250.122   2.7892  626.791   13.953  625.919   19.738  627.661   19.725  249.947   3.9485  250.296   3.9404 -0.3484650 5.578316 
1 1 1   12    3   20 o  213.439   2.6297  457.788   11.165  470.697   15.153  442.456   16.514  216.765   3.4953  210.113   3.9298 6.652222 5.259309 
1 1 1   12    3   21 o  143.995   2.3450  205.391   6.5348  198.842   8.1988  216.798   10.821  140.914   2.9091  147.077   3.6786 -6.163605 4.689926 
1 1 1   12    3   22 o  125.832   1.8656  159.140   4.6699  165.415   6.3613  151.807   6.8772  128.542   2.4744  123.122   2.7928 5.419617 3.731294 
1 1 1   12    3   23 f   90.403   1.5842   81.778   2.8617   82.572   4.1473   81.056   3.9536   90.820   2.2832   89.987   2.1968 0.8336029 3.168448 
1 1 1   12    3   24 o  139.834   1.8131  195.706   5.0678  199.683   7.3137  192.032   7.0287  141.197   2.5899  138.470   2.5380 2.727127 3.626132 
1 1 1   12    3   25 f  103.609   1.9838  107.381   4.1042  110.758   6.0089  104.428   5.6190  105.129   2.8579  102.089   2.7520 3.040443 3.967521 
1 1 1   12    3   26 o  100.672   2.0146  102.655   3.8941   97.627   6.4026  105.607   4.9057   98.661   3.2448  102.683   2.3888 -4.022316 4.029238 
1 1 1   12    3   27 f  143.248   1.8740  205.669   5.3687  204.907   7.6292  206.417   7.5562  142.983   2.6679  143.513   2.6326 -0.5298767 3.748076 
1 1 1   12    3   28 o   46.552   2.4557   21.722   2.2822   22.412   3.3488   21.124   3.1187   47.237   3.5447   45.867   3.3997 1.369194 4.911451 
1 1 1   12    3   29 o  103.608   2.1380  108.854   4.1889  111.199   5.1756  104.399   7.1322  105.312   2.4573  101.904   3.4995 3.408646 4.276019 
1 1 1   12    3   30 o   64.568   2.1976   42.084   2.8089   43.373   3.7488   40.435   4.2413   65.724   2.8519   63.411   3.3443 2.313309 4.395190 
1 1 1   12    3   31 o   64.770   2.0230   42.323   2.6122   39.721   3.7667   44.734   3.6258   62.828   2.9976   66.712   2.7175 -3.884151 4.046045 
1 1 1   12    3   32 o   48.499   2.9468   23.676   2.8040   24.698   4.4576   23.007   3.6071   49.301   4.5208   47.697   3.7812 1.604382 5.893666 
1 1 1   12    3   33 o   43.441   2.5681   19.121   2.2285   19.498   3.2453   18.784   3.0656   43.835   3.7018   43.048   3.5606 0.7864799 5.136288 
1 1 1   12    3   34 o   81.008   1.8787   68.373   2.8502   60.109   4.8185   72.821   3.5350   76.960   3.1305   85.056   2.0780 -8.096909 3.757454 
1 1 1   12    3   35 o   38.403   3.5734   15.594   2.4707   15.137   4.5786   15.782   2.9346   37.600   6.0885   39.207   3.7425 -1.606216 7.146763 
1 1 1   12    3   36 o   29.622   5.0107   10.409   2.8641   8.9616   4.7960   11.211   3.5708   27.414   8.1536   31.829   5.8264 -4.414307 10.02138 
1 1 1   12    3   37 o   64.477   4.0821   42.799   4.5143   50.837   9.4065   40.394   5.1456   66.858   7.0346   62.095   4.1433 4.763615 8.164138 
1 1 1   12    3   38 o   56.138   7.1079   0.0000   0.0000  ?   ?    36.680   7.9805  ?   ?    56.138   7.1079      ?      ? 
1 1 1   12    3   39 o   17.362   8.1852   0.0000   0.0000  ?   ?   -3.3079   7.4817  ?   ?    17.362   8.1852      ?      ? 
1 1 1   12    4    0 o  291.172   4.5012  849.604   26.183  845.041   36.797  854.283   37.265  290.381   6.3426  291.963   6.3886 0.000000 0.000000 
1 1 1   12    4    1 o  366.519   3.9630  1344.40   29.042  1364.69   41.691  1325.27   40.478  369.201   5.6461  363.837   5.5627 5.364716 7.926084 
1 1 1   12    4    2 o  261.061   2.8683  681.935   14.976  681.481   21.179  682.389   21.180  260.974   4.0577  261.148   4.0551 -0.1740112 5.736647 
1 1 1   12    4    3 o  179.295   2.0707  321.546   7.4246  323.276   10.576  319.865   10.425  179.770   2.9416  178.820   2.9150 0.9502716 4.141317 
1 1 1   12    4    4 o  162.716   2.2339  264.751   7.2681  259.599   10.149  270.177   10.414  161.092   3.1500  164.341   3.1684 -3.248962 4.467752 
1 1 1   12    4    5 o  578.845   6.7331  3359.21   77.066  3346.31  101.547  3376.72  118.349  577.675   8.7893  580.015   10.202 -2.340637 13.46611 
1 1 1   12    4    6 o  490.899   5.2844  2414.35   51.880  2426.44   73.734  2402.50   73.010  492.113   7.4916  489.684   7.4548 2.428986 10.56874 
1 1 1   12    4    7 o  457.524   6.3640  2102.40   57.213  2079.46   89.437  2118.29   74.436  455.292   9.8219  459.755   8.0952 -4.463409 12.72803 
1 1 1   12    4    8 o  284.751   3.3665  813.323   19.052  793.731   28.402  829.349   25.688  281.613   5.0428  287.889   4.4615 -6.275543 6.733073 
1 1 1   12    4    9 o  426.371   5.6687  1808.66   45.073  1859.44   80.282  1785.28   54.467  430.535   9.3235  422.207   6.4503 8.327515 11.33732 
1 1 1   12    4   10 o  411.894   4.4516  1698.41   36.661  1674.30   51.111  1723.95   52.614  408.889   6.2500  414.898   6.3405 -6.009766 8.903113 
1 1 1   12    4   11 o  327.989   3.8778  1075.60   25.130  1085.53   38.747  1068.39   33.014  329.267   5.8839  326.711   5.0525 2.555481 7.755539 
1 1 1   12    4   12 o  286.583   3.1591  821.698   18.103  833.331   25.934  810.644   25.281  288.559   4.4938  284.607   4.4414 3.952393 6.318211 
1 1 1   12    4   13 o  353.043   4.1462  1251.50   29.099  1279.34   39.305  1217.74   43.286  357.432   5.4983  348.653   6.2075 8.778229 8.292427 
1 1 1   12    4   14 o  545.128   6.3553  2979.56   68.426  3016.05  105.706  2953.25   89.773  547.816   9.6480  542.440   8.2749 5.375854 12.71053 
1 1 1   12    4   15 o  291.634   3.9472  849.421   21.607  844.240   26.308  860.159   37.873  290.370   4.5301  292.898   6.4652 -2.528320 7.894370 
1 1 1   12    4   16 o  225.115   2.5628  506.188   11.521  526.005   16.872  488.877   15.769  229.231   3.6802  221.000   3.5677 8.231323 5.125679 
1 1 1   12    4   17 o  295.251   3.2480  872.343   19.164  894.609   27.789  852.152   26.463  298.834   4.6496  291.669   4.5365 7.164734 6.496070 
1 1 1   12    4   18 o  224.064   3.2825  502.122   14.373  508.440   22.977  498.062   18.422  225.165   5.1023  222.964   4.1312 2.200485 6.565098 
1 1 1   12    4   19 o  103.470   1.7881  106.605   3.6296  109.883   5.7603  104.447   4.6743  104.775   2.7489  102.165   2.2876 2.609375 3.576271 
1 1 1   12    4   20 o  234.036   2.8475  550.826   13.277  575.420   18.261  523.243   19.339  239.625   3.8103  228.447   4.2326 11.17876 5.695041 
1 1 1   12    4   21 o   80.522   1.6492   64.977   2.6525   61.833   3.7772   68.036   3.7257   78.595   2.4029   82.449   2.2594 -3.853256 3.298360 
1 1 1   12    4   22 o   39.628   2.7221   15.815   2.1477   17.128   2.9929   14.422   3.0836   41.336   3.6202   37.919   4.0660 3.417015 5.444126 
1 1 1   12    4   23 o  105.489   1.7605  110.241   3.6483  105.485   4.6904  117.524   5.8048  102.650   2.2847  108.327   2.6793 -5.677284 3.521097 
1 1 1   12    4   24 o  122.534   1.8159  149.503   4.3908  155.667   6.8481  145.201   5.7217  124.652   2.7469  120.416   2.3758 4.235405 3.631768 
1 1 1   12    4   25 f  118.292   1.8693  138.492   4.2885  147.021   7.0717  133.531   5.3933  121.114   2.9195  115.471   2.3354 5.642532 3.738599 
1 1 1   12    4   26 o  119.351   1.8846  143.320   4.4355  139.063   6.8161  146.447   5.8416  117.786   2.8934  120.916   2.4156 -3.129745 3.769197 
1 1 1   12    4   27 o   94.195   1.7134   89.040   3.2217   86.006   4.6512   91.838   4.4667   92.643   2.5103   95.746   2.3326 -3.103455 3.426715 
1 1 1   12    4   28 o  196.839   2.5006  389.395   9.7376  387.663   14.890  390.690   12.871  196.391   3.7909  197.286   3.2621 -0.8952179 5.001272 
1 1 1   12    4   29 o   53.938   2.3406   29.249   2.5230   30.597   3.5705   27.905   3.5658   55.185   3.2350   52.691   3.3837 2.494423 4.681267 
1 1 1   12    4   30 o   35.982   3.5100   12.952   2.5105   11.461   3.3457   14.873   3.7979   33.640   4.9728   38.324   4.9550 -4.683674 7.020044 
1 1 1   12    4   31 o  103.851   1.8958  106.915   3.8416  115.052   6.2478  101.969   4.8713  106.934   2.9214  100.768   2.4171 6.166023 3.791663 
1 1 1   12    4   32 o   70.485   2.4308   50.980   3.2877   53.315   4.1613   47.100   5.3631   72.773   2.8591   68.197   3.9320 4.575577 4.861626 
1 1 1   12    4   33 o   33.578   3.7535   11.798   2.3690   11.734   3.8806   11.836   2.9910   33.113   6.0873   34.043   4.3931 -0.9294395 7.506985 
1 1 1   12    4   34 o   75.142   1.9781   57.006   2.8959   57.784   4.6666   56.519   3.6929   75.457   3.0923   74.826   2.4677 0.6307297 3.956194 
1 1 1   12    4   35 o   20.692   5.4064   4.1555   2.9520   3.9112   4.5258   4.3363   3.8944   20.683   7.8789   20.701   7.4053 -0.1872444E-01 10.81274 
1 1 1   12    4   36 o   62.043   2.7741   38.591   3.2690   44.200   5.7311   35.886   3.9800   64.982   4.4098   59.105   3.3669 5.877094 5.548162 
1 1 1   12    4   37 o   34.785   6.2013   14.594   3.8991   16.581   7.8334   13.939   4.4955   34.799   10.435   34.771   6.7038 0.2896881E-01 12.40263 
1 1 1   12    4   38 o   47.549   8.8301   0.0000   0.0000  ?   ?    28.680   8.0828  ?   ?    47.549   8.8301      ?      ? 
1 1 1   12    4   39 o   18.591   8.5472   0.0000   0.0000  ?   ?   -0.3904   7.3282  ?   ?    18.591   8.5472      ?      ? 
1 1 1   12    5    0 o  322.121   4.9631  1039.81   31.935  1029.67   44.661  1050.42   45.682  320.516   6.9744  323.725   7.0632 0.000000 0.000000 
1 1 1   12    5    1 o   48.687   1.9579   23.730   1.9031   22.008   2.6821   25.477   2.7009   46.906   2.8591   50.468   2.6758 -3.562675 3.915898 
1 1 1   12    5    2 o  267.159   2.9349  714.185   15.682  713.943   22.170  714.427   22.185  267.114   4.1499  267.204   4.1512 -0.9045410E-01 5.869789 
1 1 1   12    5    3 o  399.991   4.6665  1602.31   36.943  1603.40   56.469  1601.48   48.847  400.065   7.0575  399.916   6.1071 0.1492615 9.333014 
1 1 1   12    5    4 o  189.667   2.1712  359.817   8.2357  356.169   11.567  363.568   11.729  188.693   3.0650  190.642   3.0762 -1.949600 4.342477 
1 1 1   12    5    5 o  318.635   3.7456  1016.22   23.618  1015.88   31.215  1016.67   36.122  318.595   4.8988  318.675   5.6675 -0.7980347E-01 7.491199 
1 1 1   12    5    6 o  273.101   3.4635  745.625   18.902  727.802   26.094  765.302   27.417  269.673   4.8380  276.528   4.9574 -6.854706 6.926928 
1 1 1   12    5    7 f  385.616   4.8198  1488.05   37.149  1521.46   53.700  1457.39   51.444  389.757   6.8889  381.475   6.7428 8.282501 9.639653 
1 1 1   12    5    8 o  133.552   1.9439  178.671   5.1156  176.851   7.9259  179.971   6.6974  132.965   2.9804  134.139   2.4964 -1.174011 3.887825 
1 1 1   12    5    9 o  320.556   4.2827  1034.35   26.073  1011.61   44.244  1046.45   32.271  317.773   6.9616  323.339   4.9903 -5.566193 8.565480 
1 1 1   12    5   10 o  195.842   2.2726  383.310   8.8951  374.225   12.303  393.259   12.875  193.413   3.1806  198.270   3.2469 -4.856232 4.545145 
1 1 1   12    5   11 o  345.964   3.7654  1197.94   26.050  1185.44   36.460  1210.98   37.232  344.122   5.2975  347.806   5.3525 -3.683441 7.530783 
1 1 1   12    5   12 o  212.309   2.9230  457.957   12.072  418.909   18.995  484.414   15.636  204.581   4.6425  220.036   3.5529 -15.45520 5.846045 
1 1 1   12    5   13 o  437.880   4.7393  1921.48   41.504  1931.76   58.967  1911.39   58.427  439.038   6.7154  436.722   6.6893 2.316101 9.478613 
1 1 1   12    5   14 o  395.607   5.5455  1567.45   42.891  1556.15   55.036  1584.93   68.449  393.936   6.9854  397.277   8.6148 -3.341309 11.09098 
1 1 1   12    5   15 o  101.758   1.7795  103.361   3.6155  107.402   5.3015   99.847   4.9436  103.612   2.5583   99.903   2.4742 3.709099 3.559014 
1 1 1   12    5   16 o  193.712   2.2669  374.992   8.7736  387.182   12.765  364.075   12.079  196.689   3.2449  190.734   3.1665 5.955704 4.533853 
1 1 1   12    5   17 o  224.637   2.5484  504.886   11.444  514.799   16.495  495.686   15.890  226.760   3.6372  222.515   3.5706 4.244583 5.096876 
1 1 1   12    5   18 o  148.073   2.0359  219.980   5.9791  223.674   7.9946  215.292   9.0072  149.497   2.6738  146.650   3.0710 2.846649 4.071880 
1 1 1   12    5   19 o   62.830   2.0786   39.778   2.5740   37.906   3.9416   41.170   3.3989   61.526   3.2032   64.133   2.6499 -2.607727 4.157203 
1 1 1   12    5   20 o  158.167   1.9501  250.406   6.1673  252.452   8.8337  248.459   8.6142  158.796   2.7815  157.538   2.7340 1.257797 3.900162 
1 1 1   12    5   21 o  121.569   1.6962  147.906   4.1231  149.275   5.9092  146.607   5.7557  122.116   2.4195  121.022   2.3779 1.093987 3.392427 
1 1 1   12    5   22 o  174.959   2.5154  309.593   8.4595  317.247   10.661  296.582   13.900  177.965   2.9953  171.953   4.0418 6.011993 5.030714 
1 1 1   12    5   23 o  195.148   2.2676  381.548   8.8489  375.642   12.382  387.713   12.651  193.606   3.1977  196.689   3.2159 -3.083710 4.535148 
1 1 1   12    5   24 o   62.009   1.9415   38.391   2.4029   40.622   3.5383   36.482   3.2736   63.674   2.7785   60.344   2.7125 3.329521 3.882958 
1 1 1   12    5   25 o  129.749   2.7425  158.426   5.4264  185.891   13.403  153.041   5.9345  135.886   4.9318  123.612   2.4005 12.27437 5.484926 
1 1 1   12    5   26 o   48.183   2.4059   23.299   2.3116   23.204   3.3986   23.381   3.1534   48.085   3.5339   48.281   3.2656 -0.1958847 4.811730 
1 1 1   12    5   27 o  113.334   1.8409  129.481   4.1447  120.779   6.0966  136.960   5.6517  109.755   2.7774  116.913   2.4171 -7.158386 3.681844 
1 1 1   12    5   28 o   79.110   1.8121   61.809   2.8441   70.399   4.3723   55.508   3.7446   83.801   2.6087   74.418   2.5160 9.382881 3.624290 
1 1 1   12    5   29 o  103.475   2.0285  108.621   4.1182  114.193   5.4102  100.944   6.3502  106.706   2.5351  100.243   3.1674 6.462685 4.056958 
1 1 1   12    5   30 o   94.347   1.7270   88.733   3.2450   95.311   4.8690   83.476   4.3527   97.467   2.4978   91.228   2.3856 6.238464 3.453976 
1 1 1   12    5   31 f   56.737   2.3182   32.642   2.5632   31.531   4.0770   33.368   3.2962   55.881   3.6479   57.593   2.8616 -1.711895 4.636412 
1 1 1   12    5   32 o   54.250   2.3670   29.657   2.5654   27.994   3.5402   31.497   3.7228   52.650   3.3620   55.851   3.3328 -3.201244 4.734020 
1 1 1   12    5   33 o   73.773   2.1092   55.030   3.1022   54.323   4.5548   55.641   4.2369   73.299   3.1070   74.247   2.8533 -0.9477463 4.218349 
1 1 1   12    5   34 o   61.875   2.3294   39.419   2.8452   34.640   4.1963   43.486   3.8708   58.259   3.6015   65.491   2.9552 -7.232254 4.658738 
1 1 1   12    5   35 o   49.575   3.3518   26.391   3.2115   21.619   4.9055   29.970   4.2484   45.216   5.4246   53.934   3.9385 -8.718636 6.703582 
1 1 1   12    5   36 o   37.516   5.7220   16.303   3.2543   16.888   8.0061   16.187   3.5619   35.770   10.507   39.262   4.5360 -3.491810 11.44403 
1 1 1   12    5   37 o   27.329   7.5700   0.0000   0.0000  ?   ?    9.0413   4.2768  ?   ?    27.329   7.5700      ?      ? 
1 1 1   12    5   38 f   25.302   10.215   0.0000   0.0000  ?   ?    8.0125   7.9933  ?   ?    25.302   10.215      ?      ? 
1 1 1   12    5   39 o   20.014   8.9953   0.0000   0.0000  ?   ?    2.0930   7.5265  ?   ?    20.014   8.9953      ?      ? 
1 1 1   12    6    0 o  172.419   3.5357  302.722   11.569  313.713   14.440  283.026   19.331  176.952   4.0851  167.887   5.7721 0.000000 0.000000 
1 1 1   12    6    1 o  129.955   1.8186  167.846   4.6420  163.437   5.9858  174.498   7.3524  127.830   2.3413  132.079   2.7833 -4.249352 3.637132 
1 1 1   12    6    2 o  332.765   3.6116  1108.31   24.035  1102.67   33.818  1114.07   34.167  331.910   5.0944  333.620   5.1206 -1.709900 7.223127 
1 1 1   12    6    3 o  373.276   4.0384  1394.88   30.147  1386.73   42.393  1403.20   42.880  372.175   5.6953  374.376   5.7268 -2.201324 8.076714 
1 1 1   12    6    4 o  432.500   4.6635  1872.87   40.331  1850.41   56.356  1896.46   57.742  429.846   6.5554  435.154   6.6347 -5.307953 9.326956 
1 1 1   12    6    5 o  305.636   4.3106  932.136   25.677  921.494   32.726  949.177   41.413  303.415   5.3929  307.857   6.7261 -4.441437 8.621130 
1 1 1   12    6    6 o  395.356   4.9349  1564.99   39.010  1543.94   54.393  1587.29   55.977  392.623   6.9268  398.088   7.0308 -5.465210 9.869805 
1 1 1   12    6    7 o  532.847   5.7430  2845.39   61.199  2865.50   87.184  2825.85   85.926  534.698   8.1526  530.996   8.0911 3.702698 11.48608 
1 1 1   12    6    8 o  393.863   4.2609  1553.28   33.563  1561.04   47.717  1545.68   47.217  394.835   6.0427  392.892   6.0089 1.943542 8.521799 
1 1 1   12    6    9 o  230.025   2.8085  528.223   12.736  536.451   19.823  522.438   16.621  231.536   4.2807  228.514   3.6368 3.022873 5.617043 
1 1 1   12    6   10 o  251.810   3.0419  635.649   15.193  625.349   22.911  643.735   20.299  249.975   4.5826  253.646   4.0015 -3.671066 6.083770 
1 1 1   12    6   11 o  390.159   4.2294  1524.28   33.001  1532.46   46.932  1516.29   46.413  391.191   5.9986  389.126   5.9638 2.065521 8.458727 
1 1 1   12    6   12 o  246.392   3.0043  606.356   14.595  614.784   22.700  600.417   19.055  247.833   4.5798  244.952   3.8895 2.881104 6.008529 
1 1 1   12    6   13 o  238.700   2.8989  570.901   13.739  575.651   18.400  564.916   20.655  239.836   3.8360  237.564   4.3473 2.272385 5.797732 
1 1 1   12    6   14 o  212.973   2.8270  453.865   12.039  460.664   17.247  447.405   16.812  214.527   4.0198  211.419   3.9760 3.107620 5.653957 
1 1 1   12    6   15 o  486.488   5.2590  2374.40   51.142  2424.23   73.789  2328.34   70.947  491.378   7.5084  481.598   7.3657 9.779877 10.51807 
1 1 1   12    6   16 o  237.911   2.6735  565.978   12.710  582.125   18.451  551.398   17.533  241.133   3.8258  234.689   3.7354 6.444000 5.346953 
1 1 1   12    6   17 o  396.814   4.6662  1575.19   36.468  1616.15   57.076  1546.93   47.406  401.019   7.1164  392.609   6.0373 8.409546 9.332306 
1 1 1   12    6   18 o  110.289   1.8328  120.895   3.9729  117.402   5.1278  126.141   6.2841  108.317   2.3670  112.261   2.7989 -3.944260 3.665599 
1 1 1   12    6   19 o   59.635   1.9423   35.599   2.3133   35.626   3.3634   35.575   3.1867   59.654   2.8191   59.615   2.6728 0.3911591E-01 3.884691 
1 1 1   12    6   20 o  136.623   1.9276  187.470   5.2502  198.331   7.2884  175.756   7.5694  140.757   2.5890  132.489   2.8566 8.267746 3.855278 
1 1 1   12    6   21 o  222.547   2.7262  495.738   11.974  501.775   18.550  491.426   15.678  223.660   4.1469  221.434   3.5400 2.226471 5.452369 
1 1 1   12    6   22 o  119.224   2.1682  143.519   5.1244  153.538   6.9634  131.685   7.5682  123.815   2.8120  114.633   3.3010 9.182495 4.336394 
1 1 1   12    6   23 o  129.498   1.7405  167.902   4.5076  169.046   6.4214  166.791   6.3290  129.932   2.4711  129.064   2.4519 0.8681183 3.481080 
1 1 1   12    6   24 o  130.066   1.7641  169.237   4.5819  172.903   6.6961  166.010   6.2831  131.385   2.5483  128.748   2.4401 2.636749 3.528139 
1 1 1   12    6   25 f   43.141   2.5370   18.476   2.1696   20.165   3.3463   17.251   2.8498   44.818   3.7332   41.465   3.4364 3.352646 5.074039 
1 1 1   12    6   26 o   82.301   1.7492   66.939   2.8571   75.440   4.3860   60.673   3.7656   86.776   2.5272   77.827   2.4192 8.949127 3.498486 
1 1 1   12    6   27 o   89.320   1.9172   79.695   3.3411   81.304   5.3746   78.681   4.2654   90.027   2.9850   88.612   2.4068 1.415634 3.834409 
1 1 1   12    6   28 o   41.860   2.8246   17.786   2.3428   15.500   3.3837   19.891   3.2469   39.232   4.3124   44.487   3.6493 -5.254509 5.649255 
1 1 1   12    6   29 o   36.788   3.9097   15.166   2.5546   21.508   3.5004   7.9372   3.7367   46.226   3.7862   27.350   6.8417 18.87579 7.819493 
1 1 1   12    6   30 o  103.189   1.9646  106.281   4.0400   99.487   5.4384  114.647   6.0349   99.539   2.7318  106.840   2.8243 -7.300163 3.929271 
1 1 1   12    6   31 f  104.369   2.0329  109.744   4.2357  102.467   6.0068  116.941   5.9736  100.901   2.9766  107.838   2.7697 -6.937187 4.065892 
1 1 1   12    6   32 o   38.668   3.2143   14.991   2.3708   16.084   4.0692   14.429   2.9170   39.615   5.1358   37.722   3.8664 1.893940 6.428533 
1 1 1   12    6   33 o   49.298   2.5154   24.520   2.4035   25.317   3.9418   24.049   3.0324   49.843   3.9543   48.753   3.1100 1.090218 5.030728 
1 1 1   12    6   34 o   76.930   1.9739   60.110   2.9212   59.259   4.8239   60.603   3.6708   76.364   3.1585   77.496   2.3684 -1.131866 3.947815 
1 1 1   12    6   35 o   47.686   3.2808   23.395   2.9354   24.630   5.1760   22.809   3.5639   48.275   5.3609   47.097   3.7836 1.178585 6.561651 
1 1 1   12    6   36 o   56.787   4.4186   33.202   3.5535   38.534   9.3745   32.307   3.8401   57.541   8.1459   56.033   3.4266 1.508015 8.837278 
1 1 1   12    6   37 o   21.146   7.7514   0.0000   0.0000  ?   ?    4.9507   4.2898  ?   ?    21.146   7.7514      ?      ? 
1 1 1   12    6   38 o   27.007   7.8968   0.0000   0.0000  ?   ?    9.2353   4.5325  ?   ?    27.007   7.8968      ?      ? 
1 1 1   12    6   39 o   18.951   8.7925   0.0000   0.0000  ?   ?   -0.0844   7.9805  ?   ?    18.951   8.7925      ?      ? 
1 1 1   12    7    0 o  292.871   4.5501  859.371   26.619  872.357   38.052  846.926   37.251  295.038   6.4555  290.704   6.4140 0.000000 0.000000 
1 1 1   12    7    1 o  237.106   2.6326  562.392   12.483  567.591   17.795  557.355   17.515  238.184   3.7357  236.027   3.7104 2.156662 5.265168 
1 1 1   12    7    2 o  136.678   1.7381  186.304   4.7431  196.286   6.9584  177.640   6.4824  140.087   2.4836  133.268   2.4321 6.819458 3.476108 
1 1 1   12    7    3 o  154.444   2.0070  237.861   6.1256  243.244   9.4679  233.986   8.0335  155.939   3.0358  152.948   2.6262 2.990479 4.014082 
1 1 1   12    7    4 o  274.623   3.8993  749.654   20.773  733.853   26.217  776.307   34.051  270.793   4.8409  278.452   6.1143 -7.659027 7.798617 
1 1 1   12    7    5 o  515.610   7.2119  2651.08   72.195  2600.54   91.280  2735.50  117.979  509.287   8.9616  521.933   11.302 -12.64572 14.42383 
1 1 1   12    7    6 o  584.964   6.7931  3434.55   78.726  3446.99  104.526  3418.24  119.677  586.317   8.9138  583.612   10.253 2.705322 13.58612 
1 1 1   12    7    7 o  422.042   4.5564  1783.65   38.456  1768.05   53.917  1799.81   54.864  420.167   6.4162  423.918   6.4710 -3.751465 9.112743 
1 1 1   12    7    8 o  311.277   3.4015  968.938   21.163  948.238   29.296  991.525   30.604  307.806   4.7589  314.747   4.8616 -6.941406 6.803095 
1 1 1   12    7    9 o  131.059   1.9710  172.013   5.0923  170.613   7.8825  173.016   6.6712  130.597   3.0179  131.520   2.5362 -0.9231110 3.942053 
1 1 1   12    7   10 o  247.099   2.7614  610.652   13.642  600.552   19.001  621.398   19.600  244.992   3.8778  249.206   3.9324 -4.213562 5.522818 
1 1 1   12    7   11 o  271.873   3.7225  731.569   18.757  762.368   33.908  717.990   22.515  275.892   6.1452  267.854   4.2028 8.037659 7.444927 
1 1 1   12    7   12 o  153.491   1.9685  235.100   6.0347  246.862   8.8234  224.763   8.2719  157.089   2.8084  149.893   2.7592 7.195007 3.937087 
1 1 1   12    7   13 o  178.982   2.3106  321.351   8.2309  329.717   11.190  311.487   12.150  181.533   3.0820  176.432   3.4433 5.101410 4.621136 
1 1 1   12    7   14 o  286.948   3.4292  818.731   19.315  854.768   30.682  795.076   24.858  292.103   5.2520  281.793   4.4108 10.30969 6.858441 
1 1 1   12    7   15 o  180.894   2.6649  323.921   8.9816  317.719   10.828  337.598   16.079  178.184   3.0385  183.605   4.3787 -5.420563 5.329718 
1 1 1   12    7   16 o  213.205   2.8399  454.593   12.100  468.994   17.553  441.555   16.701  216.416   4.0554  209.995   3.9766 6.420624 5.679764 
1 1 1   12    7   17 o   86.586   1.9340   73.897   3.2580   79.802   5.3462   70.410   4.1091   89.288   2.9938   83.883   2.4493 5.405022 3.868058 
1 1 1   12    7   18 o   83.935   1.8041   70.376   2.9975   71.415   4.5951   69.606   3.9547   84.469   2.7200   83.401   2.3709 1.067184 3.608252 
1 1 1   12    7   19 o   74.271   1.7040   54.982   2.5250   58.475   3.7330   52.036   3.4282   76.436   2.4419   72.107   2.3772 4.329170 3.407929 
1 1 1   12    7   20 o  101.789   1.8086  103.554   3.6122  104.577   5.7023  102.868   4.6682  102.198   2.7898  101.380   2.3024 0.8183746 3.617171 
1 1 1   12    7   21 o   83.983   1.6367   70.085   2.7374   76.237   4.1100   65.180   3.6698   87.270   2.3547   80.697   2.2738 6.573181 3.273383 
1 1 1   12    7   22 o  119.460   1.8366  142.865   4.3494  142.608   5.7777  143.200   6.6074  119.347   2.4205  119.574   2.7629 -0.2261047 3.673236 
1 1 1   12    7   23 o  118.081   1.7932  139.138   4.2101  135.271   5.6227  144.072   6.3515  116.228   2.4188  119.934   2.6479 -3.705666 3.586385 
1 1 1   12    7   24 o   99.912   1.6546   99.884   3.3026  101.583   4.8032   98.360   4.5484  100.715   2.3845   99.110   2.2946 1.605011 3.309272 
1 1 1   12    7   25 o   79.206   1.7109   62.720   2.7050   64.656   3.9729   61.047   3.6933   80.340   2.4726   78.072   2.3654 2.268372 3.421770 
1 1 1   12    7   26 o  100.073   1.6954  100.339   3.3923   99.474   4.8437  101.172   4.7525   99.647   2.4304  100.499   2.3644 -0.8520203 3.390804 
1 1 1   12    7   27 o  114.078   2.0519  130.578   4.6795  126.663   6.6361  134.450   6.5998  112.371   2.9528  115.785   2.8500 -3.414566 4.103820 
1 1 1   12    7   28 o   69.019   1.9186   47.531   2.6377   53.987   3.8732   41.947   3.6020   73.373   2.6394   64.665   2.7851 8.707375 3.837103 
1 1 1   12    7   29 o   34.000   3.4388   11.682   2.2487   14.930   3.3787   9.0994   3.0130   38.466   4.3918   29.533   5.2927 8.933092 6.877529 
1 1 1   12    7   30 o  103.294   1.8123  106.637   3.7323  101.446   5.0416  112.932   5.5517  100.533   2.5074  106.055   2.6174 -5.521461 3.624587 
1 1 1   12    7   31 o   48.135   3.8223   23.487   2.5425   23.909   6.8167   23.419   2.7402   48.020   7.0978   48.251   2.8395 -0.2314034 7.644682 
1 1 1   12    7   32 f   61.488   2.3069   39.846   2.6584   32.996   4.4010   43.781   3.3358   57.020   3.8592   65.957   2.5288 -8.936863 4.613863 
1 1 1   12    7   33 o   24.426   4.6432   5.7553   2.1190   8.6531   4.1266   4.7175   2.4695   27.929   7.3048   20.922   5.7337 7.006498 9.286318 
1 1 1   12    7   34 o   67.000   2.4380   45.861   3.2175   45.336   4.9839   46.236   4.2131   66.553   3.7443   67.447   3.1233 -0.8939056 4.875945 
1 1 1   12    7   35 o   19.907   5.2389   3.6915   2.6904   4.3221   4.5478   3.3521   3.3369   21.131   7.9393   18.683   6.8377 2.447540 10.47788 
1 1 1   12    7   36 o   31.150   6.1963   12.195   3.6715   10.673   8.0316   12.597   4.1280   28.913   10.606   33.387   6.4108 -4.474276 12.39252 
1 1 1   12    7   37 o   36.087   8.0155   0.0000   0.0000  ?   ?    16.063   5.6330  ?   ?    36.087   8.0155      ?      ? 
1 1 1   12    7   38 f   22.099   9.5827   0.0000   0.0000  ?   ?    4.5178   7.8334  ?   ?    22.099   9.5827      ?      ? 
1 1 1   12    8    0 o  133.610   2.8924  178.886   7.4452  179.753   12.258  178.379   9.3718  133.813   4.5923  133.406   3.5179 0.000000 0.000000 
1 1 1   12    8    1 o  337.603   4.2279  1140.75   28.540  1156.24   40.902  1126.05   39.843  339.834   6.0179  335.373   5.9401 4.460754 8.455719 
1 1 1   12    8    2 o  589.982   7.3338  3492.98   86.536  3494.50  122.426  3491.47  122.336  590.109   10.373  589.855   10.370 0.2549438 14.66761 
1 1 1   12    8    3 o  438.011   5.4576  1921.81   47.801  1945.23   68.394  1899.44   66.836  440.615   7.7612  435.408   7.6751 5.207031 10.91523 
1 1 1   12    8    4 o   94.825   1.7733   89.906   3.3262   89.730   4.3889   90.144   5.0982   94.717   2.3169   94.933   2.6852 -0.2156525 3.546542 
1 1 1   12    8    5 o  508.449   6.7233  2587.46   64.228  2576.20   78.317  2610.59  112.247  507.036   7.7230  509.862   11.008 -2.826843 13.44660 
1 1 1   12    8    6 o  256.206   2.8496  656.146   14.591  673.433   21.131  640.391   20.172  259.427   4.0726  252.986   3.9869 6.441315 5.699198 
1 1 1   12    8    7 o  329.833   3.5928  1087.56   23.677  1059.41   32.629  1118.88   34.412  325.334   5.0147  334.333   5.1463 -8.998871 7.185535 
1 1 1   12    8    8 o  263.633   3.1621  689.524   16.327  667.213   20.903  724.434   26.147  258.228   4.0474  269.039   4.8593 -10.81009 6.324115 
1 1 1   12    8    9 o  253.160   3.2748  641.347   16.579  645.518   23.655  637.320   23.244  253.968   4.6570  252.353   4.6055 1.615784 6.549696 
1 1 1   12    8   10 o  300.492   3.2992  903.361   19.821  888.875   27.613  918.759   28.470  298.010   4.6330  302.975   4.6983 -4.964386 6.598387 
1 1 1   12    8   11 o  204.590   2.5679  419.523   10.420  413.235   15.724  424.448   13.914  203.212   3.8688  205.967   3.3776 -2.755310 5.135739 
1 1 1   12    8   12 o  138.090   2.1489  190.799   5.9313  190.293   8.5329  191.272   8.2505  137.912   3.0936  138.268   2.9835 -0.3565369 4.297860 
1 1 1   12    8   13 o  201.016   2.3456  404.336   9.4298  403.209   13.293  405.477   13.379  200.734   3.3112  201.297   3.3231 -0.5631256 4.691166 
1 1 1   12    8   14 o  138.286   2.0018  189.212   5.4477  202.853   8.6252  180.160   7.0265  142.380   3.0289  134.191   2.6181 8.188904 4.003624 
1 1 1   12    8   15 o  121.422   2.0400  147.530   4.9541  147.896   7.0042  147.163   7.0082  121.573   2.8807  121.271   2.8895 0.3017426 4.080096 
1 1 1   12    8   16 o  140.900   1.9839  198.207   5.5429  202.169   8.4455  195.209   7.3465  142.127   2.9711  139.672   2.6299 2.455551 3.967868 
1 1 1   12    8   17 o  141.669   2.0137  198.677   5.5695  210.828   9.0204  191.191   7.0802  145.119   3.1080  138.220   2.5612 6.899033 4.027303 
1 1 1   12    8   18 o  130.199   1.7579  168.893   4.5634  179.199   6.7853  160.380   6.1664  133.807   2.5355  126.590   2.4356 7.216812 3.515763 
1 1 1   12    8   19 o  222.772   2.5208  496.067   11.211  515.763   16.458  479.010   15.315  226.881   3.6269  218.663   3.5019 8.218597 5.041630 
1 1 1   12    8   20 o  114.025   1.8367  130.083   4.1116  130.620   6.4705  129.720   5.3248  114.210   2.8327  113.841   2.3387 0.3689957 3.673391 
1 1 1   12    8   21 o  153.313   2.2161  234.871   6.7774  243.467   10.020  227.622   9.2016  155.885   3.2139  150.741   3.0521 5.143646 4.432197 
1 1 1   12    8   22 o  121.253   1.8462  147.489   4.4537  149.896   6.0263  144.593   6.6112  122.354   2.4627  120.151   2.7512 2.202614 3.692396 
1 1 1   12    8   23 o   74.552   1.7938   55.645   2.6699   55.312   3.6619   56.024   3.9009   74.317   2.4637   74.787   2.6080 -0.4700546 3.587700 
1 1 1   12    8   24 o   72.235   2.0340   52.267   2.9327   51.860   4.0150   52.733   4.2938   71.939   2.7906   72.532   2.9600 -0.5931778 4.068000 
1 1 1   12    8   25 o  108.870   1.6838  117.255   3.6398  131.079   5.5717  106.964   4.8072  114.394   2.4353  103.345   2.3258 11.04922 3.367526 
1 1 1   12    8   26 o   69.844   1.8777   48.645   2.6161   53.428   3.8540   44.559   3.5626   73.012   2.6393   66.676   2.6716 6.336288 3.755443 
1 1 1   12    8   27 o  116.210   1.7599  135.340   4.0890  130.714   5.7568  140.052   5.8091  114.202   2.5204  118.217   2.4570 -4.015488 3.519838 
1 1 1   12    8   28 o   38.347   3.0685   14.829   2.3528   15.100   3.3134   14.553   3.3415   38.705   4.2803   37.989   4.3980 0.7156525 6.137065 
1 1 1   12    8   29 o   54.929   2.2373   30.214   2.4529   32.025   3.6118   28.665   3.3416   56.448   3.1993   53.410   3.1283 3.037727 4.474527 
1 1 1   12    8   30 o   87.105   2.0246   76.570   3.4892   74.258   5.2942   78.345   4.6392   85.900   3.0816   88.309   2.6267 -2.408607 4.049177 
1 1 1   12    8   31 o   61.924   2.2624   40.226   2.4838   35.138   4.6135   42.303   2.9474   58.935   3.9140   64.913   2.2703 -5.978249 4.524815 
1 1 1   12    8   32 o   42.150   2.9592   17.778   2.3972   19.220   4.0525   17.001   2.9732   43.348   4.6744   40.952   3.6302 2.396355 5.918465 
1 1 1   12    8   33 o   65.955   2.0310   44.739   2.5105   41.888   4.3175   46.196   3.0859   64.197   3.3626   67.713   2.2786 -3.515953 4.061957 
1 1 1   12    8   34 o   32.038   4.7637   11.284   2.9516   9.3122   3.9563   13.760   4.4326   28.761   6.9462   35.316   6.5207 -6.554960 9.527325 
1 1 1   12    8   35 o   27.081   5.2760   8.8570   3.0480   5.9966   4.8398   10.737   3.9239   23.337   8.2646   30.824   6.5607 -7.487431 10.55205 
1 1 1   12    8   36 o   26.798   8.7141   0.0000   0.0000  ?   ?    8.7862   5.3427  ?   ?    26.798   8.7141      ?      ? 
1 1 1   12    8   37 o   25.185   6.5406   0.0000   0.0000  ?   ?    7.4744   3.3233  ?   ?    25.185   6.5406      ?      ? 
1 1 1   12    8   38 o   14.620   6.7026   0.0000   0.0000  ?   ?   -1.4253   4.4714  ?   ?    14.620   6.7026      ?      ? 
1 1 1   12    9    0 o  332.275   6.2203  1119.99   39.718  1061.51   64.841  1155.11   50.248  325.077   9.9940  339.472   7.4088 0.000000 0.000000 
1 1 1   12    9    1 o  244.146   3.1276  596.466   15.272  596.581   21.588  596.351   21.608  244.170   4.4207  244.123   4.4256 0.4734802E-01 6.255272 
1 1 1   12    9    2 o  134.975   2.0145  182.238   5.4378  183.882   7.6857  180.589   7.6947  135.585   2.8343  134.365   2.8634 1.219803 4.028905 
1 1 1   12    9    3 o  306.246   3.6170  936.300   21.852  924.287   28.552  953.287   33.952  303.903   4.6975  308.589   5.5012 -4.686218 7.233922 
1 1 1   12    9    4 o  343.654   4.0322  1182.54   27.438  1183.58   36.343  1181.16   41.843  343.858   5.2845  343.449   6.0916 0.4090881 8.064391 
1 1 1   12    9    5 o  177.979   2.0984  316.868   7.4694  316.787   10.565  316.949   10.561  177.956   2.9686  178.001   2.9666 -0.4559326E-01 4.196806 
1 1 1   12    9    6 o  148.492   2.0505  221.060   6.0294  224.219   8.0151  216.942   9.1510  149.720   2.6767  147.263   3.1070 2.456207 4.101011 
1 1 1   12    9    7 o  416.058   4.5017  1733.56   37.459  1738.39   53.104  1728.77   52.847  416.635   6.3729  415.482   6.3598 1.152985 9.003377 
1 1 1   12    9    8 o  373.062   4.3907  1390.39   32.298  1413.50   50.252  1374.13   42.158  375.653   6.6887  370.470   5.6898 5.182495 8.781336 
1 1 1   12    9    9 o  201.528   2.5410  407.833   10.167  392.957   15.171  419.961   13.698  198.173   3.8277  204.883   3.3429 -6.710312 5.081976 
1 1 1   12    9   10 o  375.867   4.0843  1414.88   30.703  1414.32   43.435  1415.44   43.406  375.793   5.7791  375.941   5.7729 -0.1482239 8.168527 
1 1 1   12    9   11 o  177.428   2.4596  315.010   8.7274  314.402   12.420  315.604   12.266  177.258   3.5035  177.598   3.4532 -0.3400269 4.919264 
1 1 1   12    9   12 o  217.056   3.2233  474.616   13.905  511.444   19.152  433.561   20.221  226.033   4.2365  208.079   4.8590 17.95488 6.446581 
1 1 1   12    9   13 f  401.599   4.7196  1609.30   37.262  1573.86   48.189  1662.01   58.763  396.229   6.0809  406.969   7.2196 -10.73990 9.439269 
1 1 1   12    9   14 o  153.684   2.2545  236.310   6.9252  234.710   9.6094  238.039   9.9891  153.145   3.1374  154.223   3.2385 -1.078217 4.508991 
1 1 1   12    9   15 o  129.349   1.9122  166.848   4.9131  172.098   7.4425  162.794   6.5408  131.142   2.8376  127.556   2.5639 3.586067 3.824331 
1 1 1   12    9   16 o  231.848   2.8197  539.275   12.978  545.352   17.380  531.617   19.511  233.352   3.7239  230.344   4.2351 3.007996 5.639474 
1 1 1   12    9   17 o  127.627   2.0795  163.062   5.3077  160.773   7.4984  165.360   7.5140  126.729   2.9585  128.525   2.9232 -1.796730 4.159009 
1 1 1   12    9   18 o   78.751   1.7223   62.031   2.7117   63.467   3.9017   60.689   3.7714   79.632   2.4498   77.871   2.4216 1.761108 3.444640 
1 1 1   12    9   19 o  361.202   3.9392  1307.98   28.404  1360.58   41.732  1262.59   38.769  367.918   5.6714  354.485   5.4684 13.43326 7.878334 
1 1 1   12    9   20 o  133.263   1.7779  176.986   4.7261  188.898   7.0030  167.023   6.4044  137.360   2.5491  129.166   2.4792 8.194077 3.555889 
1 1 1   12    9   21 o   91.721   1.9750   84.034   3.6160   87.699   5.3176   80.882   4.9318   93.574   2.8414   89.868   2.7439 3.705544 3.950001 
1 1 1   12    9   22 o  144.358   1.9971  209.336   5.7469  218.018   7.9205  199.685   8.3512  147.539   2.6842  141.176   2.9577 6.362854 3.994123 
1 1 1   12    9   23 o  127.502   1.7550  162.822   4.4727  162.828   6.4380  162.816   6.2183  127.501   2.5247  127.504   2.4385 -0.2044678E-02 3.510033 
1 1 1   12    9   24 o  121.763   2.0008  148.484   4.8443  149.606   7.2640  147.586   6.5010  122.162   2.9731  121.363   2.6783 0.7994232 4.001604 
1 1 1   12    9   25 o  152.063   2.2519  231.918   6.8473  231.253   9.7654  232.562   9.6038  151.844   3.2156  152.282   3.1533 -0.4379120 4.503713 
1 1 1   12    9   26 o   45.651   2.7482   20.549   2.4565   22.862   3.9765   19.121   3.1238   47.671   4.1708   43.631   3.5797 4.040142 5.496355 
1 1 1   12    9   27 f   89.017   1.7576   79.487   3.1261   75.954   4.4403   82.960   4.4020   87.048   2.5505   90.985   2.4191 -3.936699 3.515226 
1 1 1   12    9   28 o   74.360   2.4963   55.428   3.6965   53.798   4.9706   57.446   5.5292   73.156   3.3972   75.565   3.6586 -2.408653 4.992641 
1 1 1   12    9   29 o  118.901   1.9454  142.315   4.5312  140.030   7.1397  143.857   5.8633  118.051   3.0240  119.752   2.4481 -1.701225 3.890712 
1 1 1   12    9   30 o   56.672   3.4588   36.053   2.6723   28.111   6.7847   37.511   2.9073   52.223   6.4959   61.120   2.3783 -8.897682 6.917610 
1 1 1   12    9   31 o   76.729   1.9806   60.165   2.7899   56.938   5.0025   61.622   3.3611   75.109   3.3302   78.349   2.1450 -3.239914 3.961194 
1 1 1   12    9   32 o   66.851   2.1400   45.959   2.7664   41.646   4.4030   48.772   3.5559   64.116   3.4336   69.586   2.5550 -5.469276 4.279914 
1 1 1   12    9   33 o   42.631   3.0238   18.993   2.5178   16.978   3.8742   20.466   3.3129   40.493   4.7837   44.768   3.7001 -4.274464 6.047649 
1 1 1   12    9   34 o   66.763   2.5478   46.261   3.3560   51.391   4.5760   40.291   4.9367   70.982   3.2234   62.544   3.9465 8.437168 5.095592 
1 1 1   12    9   35 o   27.081   5.1592   8.2083   2.7172   9.6634   4.8161   7.5289   3.2910   28.432   8.0849   25.730   6.4112 2.701889 10.31837 
1 1 1   12    9   36 o   41.626   4.1477   0.0000   0.0000  ?   ?    18.154   3.4530  ?   ?    41.626   4.1477      ?      ? 
1 1 1   12    9   37 o   35.226   4.8307   0.0000   0.0000  ?   ?    13.347   3.4033  ?   ?    35.226   4.8307      ?      ? 
1 1 1   12    9   38 o   60.265   4.3423   0.0000   0.0000  ?   ?    38.959   5.2337  ?   ?    60.265   4.3423      ?      ? 
1 1 1   12   10    0 o  364.857   5.6117  1334.45   40.902  1346.75   58.349  1322.57   57.352  366.509   7.9686  363.206   7.9035 0.000000 0.000000 
1 1 1   12   10    1 o  283.757   3.1174  805.333   17.685  820.362   25.444  791.286   24.598  286.315   4.4433  281.199   4.3738 5.116577 6.234849 
1 1 1   12   10    2 o  266.565   2.9410  710.940   15.678  716.913   22.355  705.159   21.993  267.666   4.1759  265.464   4.1423 2.201904 5.881921 
1 1 1   12   10    3 o  336.591   3.6692  1133.98   24.699  1125.97   34.715  1142.19   35.149  335.388   5.1753  337.793   5.2028 -2.405273 7.338443 
1 1 1   12   10    4 o  275.809   3.0420  760.604   16.770  744.276   23.234  778.362   24.230  272.723   4.2597  278.895   4.3440 -6.171448 6.083992 
1 1 1   12   10    5 o  281.981   3.1073  794.619   17.507  773.093   24.114  818.610   25.457  277.951   4.3378  286.011   4.4503 -8.060150 6.214669 
1 1 1   12   10    6 o  378.253   4.4367  1432.18   33.192  1428.65   43.774  1436.95   50.910  377.745   5.7941  378.761   6.7207 -1.015686 8.873498 
1 1 1   12   10    7 o  223.745   3.0262  509.002   13.261  454.632   20.291  549.541   17.521  213.130   4.7602  234.361   3.7380 -21.23132 6.052450 
1 1 1   12   10    8 o  224.669   2.7482  503.294   12.183  515.748   18.943  494.510   15.909  227.020   4.1722  222.318   3.5781 4.702667 5.496353 
1 1 1   12   10    9 o  208.259   2.6143  435.054   10.792  425.651   16.297  442.399   14.403  206.241   3.9509  210.277   3.4248 -4.036514 5.228693 
1 1 1   12   10   10 o  139.532   1.9968  195.141   5.5618  185.791   7.9828  203.962   7.7533  136.276   2.9289  142.789   2.7149 -6.513260 3.993669 
1 1 1   12   10   11 f  146.386   2.0642  213.840   5.9781  210.734   7.8687  218.082   9.1938  145.136   2.7108  147.635   3.1137 -2.498810 4.128374 
1 1 1   12   10   12 o  208.509   2.4216  435.088   10.098  436.238   14.308  433.947   14.255  208.784   3.4265  208.235   3.4228 0.5488281 4.843183 
1 1 1   12   10   13 o  260.523   3.5705  677.975   17.453  685.902   30.608  674.156   21.245  261.563   5.8510  259.483   4.0937 2.080475 7.140954 
1 1 1   12   10   14 f  317.946   3.7653  1014.07   23.726  1019.90   31.552  1006.49   35.992  319.048   4.9447  316.845   5.6798 2.203247 7.530605 
1 1 1   12   10   15 o  156.065   2.0998  241.472   6.4462  256.117   10.201  231.738   8.3171  159.956   3.1888  152.173   2.7328 7.783127 4.199577 
1 1 1   12   10   16 o  149.178   2.0428  222.336   6.0246  220.043   7.9211  225.483   9.2794  148.277   2.6710  150.078   3.0915 -1.800781 4.085569 
1 1 1   12   10   17 o  231.932   3.4058  541.846   15.566  553.320   20.464  526.093   23.979  234.924   4.3555  228.940   5.2370 5.984329 6.811510 
1 1 1   12   10   18 o  214.212   3.0036  465.021   12.270  477.104   15.319  443.396   20.494  218.227   3.5100  210.197   4.8750 8.029221 6.007163 
1 1 1   12   10   19 o  123.300   1.7174  152.180   4.2341  152.317   6.0540  152.049   5.9239  123.353   2.4539  123.247   2.4033 0.1058655 3.434742 
1 1 1   12   10   20 o  110.111   1.7767  121.707   3.9023  128.366   5.4310  114.599   5.6108  113.239   2.3980  106.983   2.6223 6.255692 3.553425 
1 1 1   12   10   21 o  176.045   2.2845  310.032   7.9155  313.720   12.379  307.480   10.295  176.897   3.4989  175.194   2.9382 1.702484 4.569005 
1 1 1   12   10   22 f  142.064   1.8346  200.641   5.1815  215.434   7.8612  189.278   6.8899  146.652   2.6802  137.476   2.5059 9.176117 3.669190 
1 1 1   12   10   23 o   89.180   1.7469   79.569   3.0820   80.251   4.7283   79.065   4.0640   89.502   2.6415   88.858   2.2868 0.6437683 3.493809 
1 1 1   12   10   24 f  161.983   2.3136  261.437   7.4453  277.597   11.325  249.138   9.8803  166.342   3.4043  157.624   3.1341 8.718307 4.627294 
1 1 1   12   10   25 o  177.045   2.3110  315.133   8.1351  321.003   10.986  308.008   12.104  178.908   3.0704  175.182   3.4548 3.725784 4.622006 
1 1 1   12   10   26 o   90.489   1.7425   81.860   3.1419   84.279   4.6755   79.869   4.2427   91.697   2.5494   89.280   2.3761 2.417686 3.485007 
1 1 1   12   10   27 o  124.319   1.7971  154.085   4.4460  163.270   6.6975  146.848   5.9447  127.603   2.6244  121.036   2.4558 6.566551 3.594182 
1 1 1   12   10   28 o  133.349   2.1616  178.605   5.7616  170.582   8.1107  186.779   8.1860  130.316   3.1119  136.383   3.0011 -6.067642 4.323277 
1 1 1   12   10   29 o  133.825   1.9509  176.341   4.8764  189.657   8.7482  170.339   5.8736  137.323   3.1853  130.327   2.2534 6.996017 3.901760 
1 1 1   12   10   30 o   68.531   2.4315   0.0000   0.0000  ?   ?    47.167   3.3326  ?   ?    68.531   2.4315      ?      ? 
1 1 1   12   10   31 o   35.055   4.4698   12.650   2.7252   13.718   5.2845   12.264   3.1808   35.435   7.6733   34.675   4.5867 0.7602196 8.939613 
1 1 1   12   10   32 o   35.977   3.3800   13.669   2.2948   12.091   3.8183   14.561   2.8713   34.127   5.5942   37.828   3.7952 -3.701359 6.760092 
1 1 1   12   10   33 f   34.935   3.4585   12.811   2.3360   12.098   3.7565   13.260   2.9829   33.953   5.5319   35.917   4.1524 -1.963848 6.916951 
1 1 1   12   10   34 o   34.747   3.8846   13.218   2.5424   11.593   3.9700   14.348   3.3102   32.334   6.3659   37.161   4.4538 -4.827457 7.769275 
1 1 1   12   10   35 o   39.060   3.5824   15.427   2.6698   18.927   4.6826   13.741   3.2498   41.935   5.5832   36.186   4.4903 5.748489 7.164847 
1 1 1   12   10   36 o   48.872   3.6386   0.0000   0.0000  ?   ?    24.829   3.5566  ?   ?    48.872   3.6386      ?      ? 
1 1 1   12   10   37 o   25.022   6.7970   0.0000   0.0000  ?   ?    7.4893   3.4892  ?   ?    25.022   6.7970      ?      ? 
1 1 1   12   10   38 o   31.764   7.4567   0.0000   0.0000  ?   ?    12.739   4.6610  ?   ?    31.764   7.4567      ?      ? 
1 1 1   12   11    0 o  224.081   3.6021  502.180   16.095  488.396   21.987  518.094   23.624  220.778   4.9851  227.383   5.2009 0.000000 0.000000 
1 1 1   12   11    1 o  214.485   2.4635  460.238   10.567  458.512   14.928  461.972   14.961  214.082   3.4866  214.888   3.4812 -0.8062439 4.926937 
1 1 1   12   11    2 o  210.238   2.4146  442.165   10.152  444.720   14.429  439.661   14.287  210.839   3.4218  209.637   3.4076 1.202484 4.829112 
1 1 1   12   11    3 o  286.616   3.4188  818.349   19.294  843.556   30.260  801.081   25.045  290.298   5.2118  282.934   4.4259 7.364197 6.837546 
1 1 1   12   11    4 o  292.264   3.4935  845.812   19.956  896.912   32.212  813.983   25.423  299.327   5.3807  285.201   4.4570 14.12646 6.986928 
1 1 1   12   11    5 o  329.119   3.5940  1082.52   23.628  1117.49   34.459  1051.49   32.460  334.123   5.1567  324.115   5.0075 10.00742 7.187921 
1 1 1   12   11    6 o  220.809   2.7324  485.305   11.869  474.217   15.371  501.680   18.680  217.712   3.5301  223.906   4.1715 -6.193741 5.464710 
1 1 1   12   11    7 o  303.398   3.6085  922.948   21.711  910.226   32.797  932.872   28.966  301.512   5.4387  305.285   4.7441 -3.773071 7.217089 
1 1 1   12   11    8 o  198.657   2.3482  394.634   9.3260  401.865   13.427  387.893   12.963  200.414   3.3498  196.901   3.2918 3.512985 4.696498 
1 1 1   12   11    9 o  281.856   3.3805  796.118   18.877  789.724   28.672  801.011   25.080  280.833   5.1048  282.879   4.4330 -2.045929 6.760923 
1 1 1   12   11   10 o  189.583   2.4172  358.243   9.0349  351.499   11.772  367.912   14.095  187.430   3.1403  191.737   3.6755 -4.306320 4.834304 
1 1 1   12   11   11 o  334.511   3.6615  1120.79   24.495  1112.37   34.396  1129.45   34.891  333.239   5.1608  335.783   5.1954 -2.544617 7.323017 
1 1 1   12   11   12 o  367.503   4.3236  1356.16   31.527  1338.97   47.514  1369.68   42.141  365.353   6.5025  369.653   5.7000 -4.299164 8.647107 
1 1 1   12   11   13 o  122.071   2.2511  145.348   5.1392  159.701   9.2427  138.926   6.1831  126.306   3.6588  117.835   2.6236 8.471519 4.502279 
1 1 1   12   11   14 o   87.087   2.1066   76.934   3.6197   86.291   4.9501   66.179   5.3066   92.863   2.6653   81.311   3.2631 11.55196 4.213266 
1 1 1   12   11   15 o  210.068   2.6138  441.198   10.836  437.289   14.187  446.672   16.790  208.979   3.3944  211.158   3.9756 -2.179321 5.227567 
1 1 1   12   11   16 o  201.827   2.3301  407.899   9.4055  406.645   13.268  409.167   13.335  201.515   3.2921  202.139   3.2985 -0.6233673 4.660230 
1 1 1   12   11   17 o  246.615   3.5655  612.497   17.340  623.372   22.811  597.612   26.686  249.297   4.5751  243.934   5.4700 5.363358 7.131068 
1 1 1   12   11   18 o  164.443   1.9978  270.760   6.5706  269.449   9.2698  272.083   9.3147  164.043   2.8254  164.843   2.8253 -0.8000183 3.995680 
1 1 1   12   11   19 o  115.590   1.6808  133.642   3.8830  136.441   5.6167  131.080   5.3740  116.747   2.4055  114.433   2.3481 2.313828 3.361539 
1 1 1   12   11   20 o   86.112   1.6573   73.975   2.8473   77.794   4.2099   70.755   3.8655   88.152   2.3879   84.072   2.2989 4.079613 3.314662 
1 1 1   12   11   21 o  104.597   2.1209  113.266   4.1953  122.450   5.2768   97.485   6.9169  110.589   2.3858   98.604   3.5074 11.98516 4.241886 
1 1 1   12   11   22 o   91.413   2.0143   83.727   3.6616   83.796   5.4793   83.670   4.9220   91.437   2.9962   91.388   2.6929 0.4909515E-01 4.028527 
1 1 1   12   11   23 o   95.131   1.6916   90.629   3.2094   90.828   4.7225   90.458   4.3749   95.223   2.4797   95.039   2.3016 0.1831894 3.383259 
1 1 1   12   11   24 o   56.671   2.3746   32.059   2.6183   32.898   4.2495   31.546   3.3242   57.245   3.7116   56.096   2.9629 1.149555 4.749251 
1 1 1   12   11   25 o  107.242   1.7178  114.453   3.6647  122.520   5.5389  108.172   4.8874  110.573   2.5046  103.910   2.3518 6.663315 3.435675 
1 1 1   12   11   26 o  127.684   1.7947  163.311   4.5787  165.481   6.6388  161.342   6.3232  128.488   2.5834  126.881   2.4918 1.606705 3.589304 
1 1 1   12   11   27 o  130.678   2.4045  171.350   6.2112  169.799   8.1670  173.476   9.5659  130.026   3.1405  131.329   3.6419 -1.302658 4.809009 
1 1 1   12   11   28 o  106.003   2.0701  113.140   4.3572  110.211   6.5185  115.507   5.8582  104.730   3.1121  107.276   2.7305 -2.545860 4.140100 
1 1 1   12   11   29 o   48.369   2.7670   22.456   2.4175   26.403   4.6879   21.026   2.8217   51.028   4.5934   45.710   3.0866 5.318871 5.534061 
1 1 1   12   11   30 o   38.897   6.0333   15.266   2.5424   17.221   9.6814   15.122   2.6349   39.076   11.577   38.718   3.4027 0.3583832 12.06663 
1 1 1   12   11   31 o   70.750   2.0600   51.079   2.7284   48.789   4.7308   52.221   3.3398   69.435   3.4066   72.065   2.3172 -2.629364 4.120023 
1 1 1   12   11   32 o   64.821   2.1708   43.872   2.6957   37.322   4.2936   48.134   3.4634   60.565   3.5446   69.077   2.5069 -8.512306 4.341568 
1 1 1   12   11   33 o   22.131   5.3884   4.9490   2.7454   5.8048   4.8830   4.5534   3.3197   23.512   8.3039   20.751   6.8690 2.760880 10.77674 
1 1 1   12   11   34 o   13.660   4.3478  -1.1948   2.4390  -0.6630   3.9140  -1.5324   3.1184   14.862   6.5914   12.459   5.6716 2.403067 8.695647 
1 1 1   12   11   35 o   19.697   5.7323   2.5486   2.9399   4.4359   6.8998   2.1299   3.2496   22.756   9.3822   16.637   6.5886 6.118843 11.46453 
1 1 1   12   11   36 o   19.013   6.8560   0.0000   0.0000  ?   ?    3.8698   3.3440  ?   ?    19.013   6.8560      ?      ? 
1 1 1   12   11   37 f   30.410   6.5059   0.0000   0.0000  ?   ?    10.997   3.8418  ?   ?    30.410   6.5059      ?      ? 
1 1 1   12   11   38 o   24.738   8.0356   0.0000   0.0000  ?   ?    8.3089   4.5431  ?   ?    24.738   8.0356      ?      ? 
1 1 1   12   12    0 o  148.028   3.2316  223.184   9.2197  233.955   11.781  206.162   14.810  152.789   3.8608  143.268   5.1834 0.000000 0.000000 
1 1 1   12   12    1 o  138.747   1.8935  192.559   5.2543  192.054   7.4341  193.064   7.4274  138.565   2.6825  138.929   2.6731 -0.3639984 3.786991 
1 1 1   12   12    2 o  174.102   2.3414  303.114   8.0412  302.478   10.531  304.002   12.454  173.889   3.0280  174.315   3.5722 -0.4257355 4.682859 
1 1 1   12   12    3 o  581.975   6.7743  3394.87   77.894  3373.04  102.346  3424.93  120.088  579.909   8.8243  584.041   10.281 -4.131836 13.54852 
1 1 1   12   12    4 o  279.026   3.3461  781.041   18.534  794.727   24.863  763.927   27.803  281.800   4.4115  276.253   5.0323 5.546936 6.692175 
1 1 1   12   12    5 o  201.092   2.5638  403.372   10.146  397.870   13.174  411.392   15.904  199.421   3.3031  202.762   3.9219 -3.341248 5.127602 
1 1 1   12   12    6 f  371.306   4.9540  1385.19   34.748  1392.38   42.696  1371.09   59.797  372.872   5.7253  369.740   8.0863 3.131744 9.907977 
1 1 1   12   12    7 o  259.990   2.9195  674.889   15.152  701.514   22.273  651.956   20.672  264.747   4.2065  255.233   4.0496 9.514694 5.838963 
1 1 1   12   12    8 o  344.777   4.0737  1192.85   27.871  1173.91   41.953  1207.82   37.289  342.282   6.1284  347.272   5.3688 -4.989349 8.147429 
1 1 1   12   12    9 o  222.066   2.9546  492.904   13.112  474.613   18.116  513.027   19.002  217.746   4.1600  226.385   4.1969 -8.638382 5.909263 
1 1 1   12   12   10 o  207.428   2.7536  429.974   11.405  419.007   15.611  442.528   16.702  204.600   3.8150  210.256   3.9718 -5.655869 5.507202 
1 1 1   12   12   11 o  279.455   3.3639  782.469   18.616  783.828   24.669  780.672   28.371  279.770   4.4088  279.141   5.0818 0.6292419 6.727708 
1 1 1   12   12   12 o  267.996   2.9796  719.168   15.970  714.412   22.444  724.045   22.728  267.100   4.2013  268.892   4.2263 -1.792664 5.959271 
1 1 1   12   12   13 o  142.713   1.9860  204.216   5.6556  196.305   8.1803  211.461   7.8278  140.056   2.9204  145.370   2.6924 -5.314331 3.972082 
1 1 1   12   12   14 o  342.119   4.3310  1174.91   29.627  1157.83   41.362  1192.91   42.458  339.574   6.0903  344.663   6.1594 -5.088593 8.661985 
1 1 1   12   12   15 o  150.657   1.9137  227.178   5.7662  227.257   8.1549  227.100   8.1543  150.683   2.7060  150.631   2.7067 0.5218506E-01 3.827357 
1 1 1   12   12   16 o  188.873   2.2066  357.129   8.3336  361.965   11.927  352.515   11.649  190.121   3.1366  187.626   3.1044 2.495438 4.413122 
1 1 1   12   12   17 o  168.483   2.6234  286.174   8.7855  307.321   12.087  262.491   12.792  175.145   3.4507  161.821   3.9524 13.32426 5.246772 
1 1 1   12   12   18 o  111.743   1.6861  124.802   3.7642  128.915   5.4786  121.124   5.1807  113.483   2.4139  110.003   2.3548 3.480042 3.372221 
1 1 1   12   12   19 o  100.204   1.7401  100.700   3.4721  102.586   4.7206   98.476   5.1248  101.234   2.3315   99.174   2.5838 2.060028 3.480217 
1 1 1   12   12   20 o   81.338   1.6665   66.208   2.7100   63.825   3.7940   68.690   3.8724   79.844   2.3759   82.832   2.3375 -2.988312 3.332967 
1 1 1   12   12   21 o   65.601   1.8225   43.024   2.3818   43.958   3.5453   42.256   3.2155   66.245   2.6759   64.957   2.4751 1.287491 3.645055 
1 1 1   12   12   22 o   78.911   2.1328   64.771   3.1397   55.468   5.3116   69.767   3.8926   74.354   3.5718   83.468   2.3318 -9.114067 4.265574 
1 1 1   12   12   23 o   91.782   1.7034   84.092   3.1149   87.501   4.6466   81.309   4.1978   93.461   2.4859   90.103   2.3295 3.358170 3.406743 
1 1 1   12   12   24 o   86.338   1.9343   74.592   3.2503   75.219   5.2490   74.202   4.1394   86.609   3.0303   86.066   2.4048 0.5435867 3.868523 
1 1 1   12   12   25 o   99.016   2.0758   98.468   3.9609   98.820   4.9806   97.863   6.5332   99.297   2.5079   98.734   3.3085 0.5637741 4.151630 
1 1 1   12   12   26 o   52.267   2.9243   27.066   3.0327   31.462   4.6446   23.798   4.0041   55.907   4.1538   48.626   4.1172 7.280937 5.848557 
1 1 1   12   12   27 o  112.538   1.9567  125.100   4.2504  134.553   7.1109  119.845   5.3017  115.748   3.0717  109.327   2.4247 6.420929 3.913386 
1 1 1   12   12   28 o   76.408   2.0936   58.465   3.0480   59.290   5.1823   58.029   3.7689   76.765   3.3754   76.051   2.4778 0.7140045 4.187251 
1 1 1   12   12   29 o   27.681   4.8825   7.1966   2.4933   11.217   4.7880   5.7009   2.9206   32.213   7.5546   23.148   6.1874 9.064837 9.765019 
1 1 1   12   12   30 o   60.494   4.0158   34.790   2.7908   41.232   9.5663   34.191   2.9178   62.672   7.6321   58.317   2.5016 4.354244 8.031658 
1 1 1   12   12   31 o   57.487   2.2954   33.381   2.3657   33.557   4.4815   33.313   2.7854   57.445   3.9007   57.530   2.4208 -0.8510971E-01 4.590794 
1 1 1   12   12   32 o   68.999   2.0848   48.707   2.7659   46.507   4.5324   50.012   3.4913   67.613   3.3518   70.386   2.4801 -2.773193 4.169572 
1 1 1   12   12   33 o   31.338   4.3264   10.659   2.5862   11.844   4.0324   9.8312   3.3707   32.709   6.3920   29.968   5.8319 2.741457 8.652710 
1 1 1   12   12   34 o   35.886   3.6593   13.747   2.5709   13.360   4.0272   14.013   3.3400   35.223   5.7168   36.548   4.5694 -1.325214 7.318506 
1 1 1   12   12   35 o   35.537   5.8873   15.161   3.8134   15.379   7.3986   15.082   4.4501   34.000   10.130   37.073   6.0017 -3.073441 11.77455 
1 1 1   12   12   36 f   46.309   3.9453   0.0000   0.0000  ?   ?    22.527   3.6541  ?   ?    46.309   3.9453      ?      ? 
1 1 1   12   12   37 o   26.376   6.4432   0.0000   0.0000  ?   ?    8.3341   3.3744  ?   ?    26.376   6.4432      ?      ? 
1 1 1   12   13    0 o   31.620   6.7388   12.065   3.5613   11.406   4.3801   13.349   6.1170   30.988   8.2002   32.252   10.696 0.000000 0.000000 
1 1 1   12   13    1 o  175.884   2.3802  310.113   8.2765  313.671   10.942  305.355   12.653  177.072   3.0897  174.696   3.6213 2.376190 4.760314 
1 1 1   12   13    2 o  189.686   2.4714  359.315   9.2240  356.248   11.988  363.766   14.441  188.704   3.1765  190.667   3.7868 -1.963089 4.942728 
1 1 1   12   13    3 o  264.567   3.6304  698.385   18.019  693.924   21.927  707.663   31.623  263.323   4.1635  265.811   5.9484 -2.487732 7.260701 
1 1 1   12   13    4 o  257.435   3.1011  663.320   15.812  663.328   20.953  663.309   24.098  257.453   4.0693  257.417   4.6806 0.3555298E-01 6.202214 
1 1 1   12   13    5 o  346.236   3.7810  1197.00   26.127  1252.14   38.493  1149.90   35.578  353.599   5.4430  338.874   5.2495 14.72549 7.561946 
1 1 1   12   13    6 o  164.686   2.6774  275.862   8.2383  284.402   10.085  258.735   14.282  168.603   2.9909  160.770   4.4417 7.833206 5.354801 
1 1 1   12   13    7 o  425.818   5.6769  1805.60   45.051  1781.20   54.406  1858.82   80.354  421.549   6.4531  430.086   9.3416 -8.537201 11.35373 
1 1 1   12   13    8 o  215.995   3.2038  469.224   13.778  503.591   19.109  432.018   19.883  224.284   4.2600  207.705   4.7863 16.57887 6.407511 
1 1 1   12   13    9 o  224.675   2.9602  505.264   13.296  509.345   19.111  501.436   18.510  225.550   4.2366  223.799   4.1355 1.751648 5.920423 
1 1 1   12   13   10 o  354.157   3.8647  1256.56   27.366  1237.69   38.120  1276.61   39.309  351.422   5.4237  356.892   5.5071 -5.469818 7.729470 
1 1 1   12   13   11 o  273.685   3.0373  749.966   16.623  759.136   23.755  741.167   23.269  275.322   4.3140  272.048   4.2766 3.274475 6.074516 
1 1 1   12   13   12 o  220.096   2.7107  483.536   11.770  494.154   18.300  476.045   15.371  222.128   4.1193  218.064   3.5245 4.064056 5.421350 
1 1 1   12   13   13 o  136.292   2.1085  187.817   5.6315  175.799   8.7381  196.355   7.3650  132.510   3.2971  140.074   2.6290 -7.563110 4.216943 
1 1 1   12   13   14 o  251.221   3.0398  631.692   15.085  627.321   19.807  637.729   23.279  250.229   3.9578  252.212   4.6150 -1.982407 6.079663 
1 1 1   12   13   15 o  124.924   1.9470  156.730   4.8125  152.611   7.3109  159.880   6.3929  123.461   2.9608  126.387   2.5291 -2.926628 3.893960 
1 1 1   12   13   16 o  138.838   1.9873  193.928   5.4785  202.183   7.4154  184.007   8.1292  142.118   2.6089  135.558   2.9984 6.560532 3.974506 
1 1 1   12   13   17 o  134.476   2.0873  180.513   5.6018  189.955   8.2600  172.472   7.6225  137.719   2.9989  131.234   2.9042 6.484558 4.174628 
1 1 1   12   13   18 o   68.765   1.9099   47.315   2.6091   47.059   3.4888   47.641   3.9300   68.559   2.5443   68.972   2.8490 -0.4129181 3.819777 
1 1 1   12   13   19 o   36.526   2.8693   13.416   2.0913   12.630   2.9957   14.163   2.9207   35.475   4.2223   37.577   3.8864 -2.101257 5.738600 
1 1 1   12   13   20 o  136.740   1.7974  187.162   4.9128  189.626   7.0833  184.878   6.8198  137.604   2.5738  135.875   2.5096 1.728775 3.594768 
1 1 1   12   13   21 o  105.023   1.8279  110.533   3.8101  110.883   5.0883  110.086   5.7484  105.223   2.4179  104.822   2.7420 0.4009476 3.655773 
1 1 1   12   13   22 o   91.448   1.8132   83.301   3.2647   86.450   5.1285   81.155   4.2331   92.879   2.7609   90.017   2.3513 2.862762 3.626420 
1 1 1   12   13   23 o  124.520   1.8790  155.403   4.6708  156.040   6.4214  154.687   6.8064  124.799   2.5727  124.241   2.7392 0.5578384 3.757928 
1 1 1   12   13   24 o   95.656   1.9085   90.260   3.5323   97.379   5.8784   86.237   4.4191   98.535   2.9829   92.776   2.3816 5.758743 3.817006 
1 1 1   12   13   25 o  122.135   2.3456  148.451   5.6637  141.695   7.3956  158.033   8.8074  118.832   3.1118  125.438   3.5107 -6.605896 4.691273 
1 1 1   12   13   26 f   46.310   2.9517   20.056   2.6043   26.947   4.6278   16.862   3.1505   51.687   4.4767   40.933   3.8484 10.75444 5.903449 
1 1 1   12   13   27 o   99.335   1.8750   97.509   3.4549  103.011   6.2541   95.093   4.1447  101.261   3.0881   97.409   2.1274 3.851601 3.750002 
1 1 1   12   13   28 o  109.482   1.8809  120.449   3.8396  120.210   6.7895  120.562   4.6556  109.315   3.1055  109.648   2.1230 -0.3328857 3.761779 
1 1 1   12   13   29 o   41.807   3.2192   17.035   2.4524   19.481   4.6562   16.096   2.8850   43.685   5.3294   39.929   3.6126 3.756035 6.438434 
1 1 1   12   13   30 o   32.954   5.9048   8.6607   2.3805   16.492   8.7670   8.0374   2.4734   37.826   10.958   28.082   4.4039 9.744068 11.80951 
1 1 1   12   13   31 o   37.789   3.3445   15.133   2.2872   13.570   4.1233   15.828   2.7489   36.096   5.7116   39.482   3.4812 -3.385868 6.688907 
1 1 1   12   13   32 o   18.557   5.0383   2.7758   2.6495   1.9247   3.8148   3.5688   3.6825   17.554   7.0696   19.560   7.1806 -2.006361 10.07669 
1 1 1   12   13   33 o   34.952   3.8384   13.224   2.5121   12.484   4.0737   13.678   3.1911   33.606   6.2937   36.298   4.3957 -2.691902 7.676772 
1 1 1   12   13   34 o   26.150   5.6396   8.2802   2.8736   6.0442   7.0021   8.7331   3.1512   24.323   9.6592   27.977   5.8241 -3.653967 11.27918 
1 1 1   12   13   35 o   37.975   5.3724   15.476   2.8996   19.740   7.6608   14.763   3.1327   38.489   9.8979   37.462   4.1811 1.026508 10.74477 
1 1 1   12   13   36 o   38.491   4.6390   0.0000   0.0000  ?   ?    15.875   3.5713  ?   ?    38.491   4.6390      ?      ? 
1 1 1   12   13   37 o   38.702   4.7232   0.0000   0.0000  ?   ?    16.323   3.6559  ?   ?    38.702   4.7232      ?      ? 
1 1 1   12   14    0 f   93.893   3.0495   88.972   5.2758   89.333   6.3665   88.182   9.4257   94.321   3.3844   93.465   5.0738 0.000000 0.000000 
1 1 1   12   14    1 o  155.458   2.7230  229.688   7.6850  214.473   8.9930  270.879   14.797  146.415   3.0711  164.501   4.4976 -18.08626 5.446054 
1 1 1   12   14    2 o  228.215   2.6017  520.792   11.869  533.232   17.114  509.262   16.476  230.838   3.7070  225.592   3.6517 5.245667 5.203501 
1 1 1   12   14    3 o  205.592   2.5760  423.569   10.517  428.137   14.100  417.841   15.789  206.852   3.4083  204.332   3.8635 2.520050 5.152008 
1 1 1   12   14    4 o  257.214   3.4447  672.313   17.290  612.682   26.930  714.132   22.552  247.324   5.4443  267.103   4.2216 -19.77834 6.889306 
1 1 1   12   14    5 o  145.357   1.9538  209.948   5.6554  196.736   7.5792  226.545   8.4949  140.234   2.7023  150.480   2.8226 -10.24640 3.907646 
1 1 1   12   14    6 o  226.850   2.8239  516.102   12.693  522.677   16.900  507.592   19.225  228.526   3.6976  225.173   4.2690 3.352951 5.647717 
1 1 1   12   14    7 o  222.183   2.7401  492.685   12.041  484.629   15.830  503.746   18.549  220.050   3.5970  224.317   4.1346 -4.267639 5.480245 
1 1 1   12   14    8 o  222.348   3.1079  496.878   13.160  501.059   16.325  489.119   22.240  223.737   3.6483  220.960   5.0326 2.776886 6.215865 
1 1 1   12   14    9 o  169.423   2.4484  287.247   8.2945  290.159   11.871  284.470   11.594  170.261   3.4862  168.586   3.4386 1.675247 4.896725 
1 1 1   12   14   10 o  412.333   4.4705  1705.62   36.866  1705.86   52.146  1705.39   52.128  412.361   6.3229  412.304   6.3216 0.5715942E-01 8.940952 
1 1 1   12   14   11 o  183.536   2.1993  337.130   8.0726  339.573   11.487  334.745   11.347  184.192   3.1181  182.879   3.1024 1.313263 4.398623 
1 1 1   12   14   12 o  185.071   2.5994  344.158   9.2437  338.909   15.317  347.164   11.593  183.918   4.1641  186.224   3.1126 -2.305298 5.198841 
1 1 1   12   14   13 f  166.262   2.0374  276.705   6.7749  276.591   9.5785  276.819   9.5837  166.227   2.8811  166.296   2.8815 -0.6864929E-01 4.074825 
1 1 1   12   14   14 o  195.434   2.4711  383.124   9.5701  386.643   12.735  378.557   14.506  196.489   3.2406  194.378   3.7314 2.111633 4.942138 
1 1 1   12   14   15 o   99.859   1.8736   99.454   3.6689  101.667   5.8193   97.994   4.7266  100.768   2.8875   98.950   2.3884 1.818085 3.747237 
1 1 1   12   14   16 o  184.672   2.1688  338.319   7.9565  369.000   12.138  315.207   10.535  191.934   3.1621  177.410   2.9692 14.52354 4.337661 
1 1 1   12   14   17 o  125.434   1.8989  155.155   4.6320  167.524   7.6088  147.872   5.8386  129.330   2.9416  121.539   2.4020 7.790855 3.797717 
1 1 1   12   14   18 f   88.588   1.9116   77.853   3.2800   75.732   4.1242   81.502   5.4105   86.977   2.3709   90.199   2.9992 -3.222824 3.823133 
1 1 1   12   14   19 o  113.758   1.8374  130.219   4.1546  136.517   5.6581  122.852   6.1199  116.767   2.4228  110.748   2.7630 6.018791 3.674804 
1 1 1   12   14   20 o  159.679   2.1123  255.545   6.7038  255.594   8.9936  255.483   10.056  159.716   2.8155  159.642   3.1497 0.7412720E-01 4.224625 
1 1 1   12   14   21 o   61.476   2.2282   38.083   2.7211   39.869   3.6953   35.966   4.0219   63.070   2.9295   59.882   3.3582 3.188133 4.456429 
1 1 1   12   14   22 o   72.692   1.9076   52.769   2.7500   54.304   4.1959   51.612   3.6409   73.608   2.8502   71.777   2.5363 1.830788 3.815259 
1 1 1   12   14   23 o   85.784   2.0180   73.123   3.3055   75.935   5.6270   71.642   4.0844   87.001   3.2339   84.566   2.4149 2.435448 4.036065 
1 1 1   12   14   24 o   64.155   2.3245   42.467   2.6227   38.875   5.0034   43.828   3.0797   62.171   4.0239   66.139   2.3282 -3.967724 4.648928 
1 1 1   12   14   25 o  130.039   2.0579  167.673   5.1792  177.368   8.5786  162.112   6.4969  132.914   3.2271  127.164   2.5545 5.750015 4.115820 
1 1 1   12   14   26 o   70.408   2.1460   48.766   2.7426   52.204   5.1731   47.421   3.2347   72.040   3.5904   68.776   2.3516 3.264023 4.291989 
1 1 1   12   14   27 o  104.600   1.9527  109.779   3.9307  110.137   6.5196  109.574   4.9269  104.676   3.1142  104.523   2.3568 0.1528549 3.905474 
1 1 1   12   14   28 o   40.633   3.5562   16.560   2.4002   17.279   5.1339   16.359   2.7152   40.986   6.2630   40.279   3.3705 0.7068367 7.112381 
1 1 1   12   14   29 o   61.568   2.3399   38.318   2.5357   38.093   4.9335   38.399   2.9560   61.314   4.0231   61.823   2.3907 -0.5082588 4.679845 
1 1 1   12   14   30 o   49.924   3.1524   26.189   2.4258   24.283   5.5533   26.638   2.6966   48.427   5.7337   51.422   2.6221 -2.995159 6.304811 
1 1 1   12   14   31 o   51.956   2.6307   29.871   2.3532   22.690   4.3665   32.810   2.7936   46.885   4.6565   57.027   2.4494 -10.14130 5.261423 
1 1 1   12   14   32 o   40.889   3.5927   17.535   2.9256   15.699   4.1245   19.394   4.1504   38.636   5.3377   43.142   4.8102 -4.506226 7.185370 
1 1 1   12   14   33 o   25.905   5.3342   6.1382   2.3667   11.230   5.7525   5.1008   2.5967   30.400   8.8986   21.411   5.8848 8.989382 10.66844 
1 1 1   12   14   34 f   49.163   4.6590   26.886   2.8908   27.017   7.9933   26.866   3.1007   47.094   8.8129   51.233   3.0261 -4.138760 9.317939 
1 1 1   12   14   35 o   17.472   5.3263   1.7779   2.9355  -4.2985   7.8590   2.7631   3.1646   17.771   8.3813   17.174   6.5749 0.5976276 10.65251 
1 1 1   12   14   36 o   22.808   6.9671   0.0000   0.0000  ?   ?    6.3532   3.4705  ?   ?    22.808   6.9671      ?      ? 
1 1 1   12   14   37 o   13.817   6.1413   0.0000   0.0000  ?   ?    0.0029   3.4222  ?   ?    13.817   6.1413      ?      ? 
1 1 1   12   15    0 o  242.974   5.5812   0.0000   0.0000  ?   ?   591.835   27.090  ?   ?   242.974   5.5812 0.000000 0.000000 
1 1 1   12   15    1 o  134.983   2.2158  182.103   5.9481  180.416   7.9808  184.211   8.9212  134.284   2.9716  135.681   3.2876 -1.397049 4.431537 
1 1 1   12   15    2 o  327.527   3.5934  1074.28   23.537  1064.84   33.034  1084.00   33.544  326.068   5.0655  328.986   5.0982 -2.917419 7.186843 
1 1 1   12   15    3 o  215.225   2.9319  470.720   12.377  421.476   18.864  507.946   16.401  205.165   4.5972  225.285   3.6401 -20.11934 5.863859 
1 1 1   12   15    4 o  259.118   2.8933  671.772   14.988  659.818   20.841  684.578   21.571  256.734   4.0588  261.502   4.1244 -4.768097 5.786603 
1 1 1   12   15    5 o  430.993   5.0533  1864.18   43.108  1862.51   65.850  1865.44   57.026  430.717   7.6442  431.270   6.6114 -0.5524292 10.10662 
1 1 1   12   15    6 o  213.822   3.0172  457.597   12.191  457.184   14.961  458.414   21.032  213.724   3.5000  213.919   4.9158 -0.1952362 6.034447 
1 1 1   12   15    7 o  186.969   2.3822  348.751   8.7994  342.864   11.530  356.961   13.617  185.097   3.1147  188.840   3.6054 -3.743011 4.764452 
1 1 1   12   15    8 o  152.373   1.9667  232.320   5.9931  232.737   8.4417  231.897   8.5098  152.511   2.7676  152.235   2.7950 0.2765503 3.933342 
1 1 1   12   15    9 o  306.218   3.8983  939.970   23.872  931.068   33.482  949.173   34.046  304.747   5.4934  307.690   5.5325 -2.943054 7.796542 
1 1 1   12   15   10 o  263.068   3.1665  692.673   16.455  688.593   21.612  698.302   25.383  262.187   4.1215  263.948   4.8082 -1.760864 6.332956 
1 1 1   12   15   11 o  133.907   2.0149  178.478   5.3669  170.523   7.1632  188.658   8.1033  130.529   2.7439  137.285   2.9513 -6.756119 4.029798 
1 1 1   12   15   12 o  183.824   2.4782  338.194   9.1076  346.523   13.107  330.417   12.664  186.010   3.5233  181.639   3.4862 4.371246 4.956471 
1 1 1   12   15   13 o  203.129   2.5346  406.358   10.026  384.534   12.649  443.228   16.441  195.952   3.2276  210.305   3.9089 -14.35255 5.069257 
1 1 1   12   15   14 o  145.920   2.0325  213.977   5.8748  219.336   7.8421  207.124   8.8686  148.023   2.6490  143.817   3.0833 4.206223 4.064935 
1 1 1   12   15   15 o   99.918   1.6914   99.947   3.3794  101.539   4.7633   98.334   4.7953  100.720   2.3646   99.115   2.4191 1.604530 3.382792 
1 1 1   12   15   16 o   84.315   2.0822   71.152   3.5033   64.751   4.8800   77.958   5.0323   80.401   3.0348   88.229   2.8519 -7.827820 4.164482 
1 1 1   12   15   17 o   97.383   2.0403   96.661   3.7151   99.935   4.5552   90.157   6.4202   99.918   2.2795   94.847   3.3845 5.070450 4.080532 
1 1 1   12   15   18 o  104.013   1.6664  108.232   3.4651  112.403   4.9740  104.299   4.8300  105.959   2.3472  102.067   2.3661 3.891853 3.332814 
1 1 1   12   15   19 o  163.318   2.1424  267.644   6.9595  270.579   9.3920  264.069   10.364  164.332   2.8576  162.304   3.1928 2.028290 4.284861 
1 1 1   12   15   20 o  109.470   2.0592  118.193   4.4592  132.879   6.9597  107.966   5.8078  115.138   3.0223  103.802   2.7976 11.33591 4.118358 
1 1 1   12   15   21 o  108.015   1.8515  117.242   3.9875  123.204   5.5241  110.755   5.7618  110.901   2.4906  105.129   2.7403 5.771545 3.703029 
1 1 1   12   15   22 o  134.074   1.9679  178.733   5.1670  187.058   8.2705  173.403   6.6174  136.587   3.0275  131.561   2.5150 5.025681 3.935871 
1 1 1   12   15   23 o  155.274   2.1789  242.757   6.6396  237.273   10.387  246.544   8.6336  153.735   3.3783  156.813   2.7528 -3.078003 4.357868 
1 1 1   12   15   24 o  121.004   1.9152  147.203   4.3604  145.615   7.5618  147.995   5.3370  120.459   3.1388  121.549   2.1954 -1.089363 3.830371 
1 1 1   12   15   25 o   34.939   4.1731   12.148   2.8117   15.203   4.4973   10.188   3.6025   38.705   5.8097   31.173   5.9922 7.532257 8.346210 
1 1 1   12   15   26 o  116.361   1.9611  135.276   4.3816  138.170   7.3371  133.672   5.4626  117.264   3.1285  115.458   2.3656 1.805870 3.922167 
1 1 1   12   15   27 o  101.316   1.9620  102.995   3.8308  103.706   6.3381  102.586   4.8084  101.527   3.1214  101.106   2.3779 0.4213257 3.923986 
1 1 1   12   15   28 o   83.081   1.9725   68.606   2.9649   71.332   5.5842   67.535   3.4988   84.119   3.3192   82.043   2.1323 2.076210 3.945088 
1 1 1   12   15   29 o   21.641   4.7826   4.7001   2.1146   5.1715   4.1016   4.5294   2.4679   22.644   7.6352   20.637   5.7616 2.006237 9.565136 
1 1 1   12   15   30 o   67.786   2.2772   48.729   2.8775   39.783   4.7889   53.785   3.5998   62.508   3.8306   73.064   2.4634 -10.55574 4.554329 
1 1 1   12   15   31 o   63.900   2.7506   40.290   2.9386   44.708   6.3147   39.069   3.3201   65.652   4.8093   62.149   2.6710 3.502991 5.501232 
1 1 1   12   15   32 o   77.610   2.5354   61.755   3.3009   61.705   6.8792   61.770   3.7623   77.067   4.4631   78.152   2.4070 -1.085403 5.070813 
1 1 1   12   15   33 o   34.664   5.6104   13.829   2.6047   14.209   7.8654   13.782   2.7605   32.829   10.564   36.499   3.7816 -3.669647 11.22087 
1 1 1   12   15   34 o   38.117   5.5941   19.954   2.7881   13.505   8.0380   20.836   2.9726   31.277   10.689   44.956   3.3062 -13.67850 11.18815 
1 1 1   12   15   35 o   50.999   5.2544   32.965   3.4840   26.742   8.6647   34.165   3.8051   44.561   9.9732   57.438   3.3124 -12.87695 10.50884 
1 1 1   12   15   36 o   16.345   7.1744   0.0000   0.0000  ?   ?    0.7374   4.4987  ?   ?    16.345   7.1744      ?      ? 
1 1 1   12   16    0 o  222.670   4.5283  501.888   19.133  484.264   32.261  511.451   23.764  219.482   7.3675  225.859   5.2671 0.000000 0.000000 
1 1 1   12   16    1 o  244.253   2.7494  597.124   13.429  603.472   19.183  591.023   18.806  245.524   3.9066  242.981   3.8698 2.543411 5.498813 
1 1 1   12   16    2 o  256.324   2.8707  657.637   14.714  665.915   21.054  649.734   20.572  257.899   4.0818  254.749   4.0376 3.149429 5.741401 
1 1 1   12   16    3 o  370.577   4.0313  1376.55   29.878  1380.82   42.392  1372.33   42.116  371.147   5.7110  370.008   5.6912 1.138885 8.062573 
1 1 1   12   16    4 o  136.149   1.9982  185.533   5.4120  184.947   8.0756  186.011   7.2917  135.950   2.9701  136.349   2.6739 -0.3990936 3.996392 
1 1 1   12   16    5 o  363.726   4.5641  1327.16   33.200  1318.51   46.659  1336.02   47.250  362.530   6.4352  364.922   6.4740 -2.392517 9.128245 
1 1 1   12   16    6 o  262.400   3.5682  690.477   17.726  691.638   21.810  688.220   30.423  262.810   4.1494  261.989   5.8061 0.8213501 7.136457 
1 1 1   12   16    7 o  215.117   2.4686  463.207   10.621  465.957   15.087  460.505   14.954  215.750   3.4964  214.484   3.4860 1.265091 4.937298 
1 1 1   12   16    8 o  233.727   2.6456  546.518   12.359  560.056   17.878  534.126   17.104  236.493   3.7797  230.960   3.7029 5.533340 5.291255 
1 1 1   12   16    9 o  214.434   2.6725  459.574   11.289  466.079   17.614  455.039   14.705  215.692   4.0832  213.177   3.4491 2.514175 5.345004 
1 1 1   12   16   10 o  123.617   1.9267  152.745   4.6879  151.832   6.1011  154.061   7.3247  123.176   2.4766  124.059   2.9521 -0.8823166 3.853372 
1 1 1   12   16   11 o  109.177   1.8971  119.327   4.0706  119.199   6.3763  119.414   5.2884  109.118   2.9217  109.236   2.4206 -0.1171799 3.794216 
1 1 1   12   16   12 o  192.175   2.4247  368.323   9.1984  379.711   14.299  360.283   12.014  194.675   3.6725  189.676   3.1671 4.998901 4.849485 
1 1 1   12   16   13 o  221.821   2.5201  492.085   11.166  510.192   16.300  476.073   15.327  225.653   3.6117  217.988   3.5156 7.664612 5.040276 
1 1 1   12   16   14 o  147.756   2.3299  219.341   6.4404  220.502   7.8399  216.933   11.294  148.406   2.6414  147.105   3.8388 1.301422 4.659778 
1 1 1   12   16   15 o  170.278   2.0698  287.664   7.0000  268.663   9.2622  312.972   10.690  163.791   2.8274  176.764   3.0237 -12.97319 4.139691 
1 1 1   12   16   16 o  116.284   2.2377  134.608   5.1528  129.622   6.7719  141.464   7.9414  113.756   2.9765  118.812   3.3420 -5.056389 4.475316 
1 1 1   12   16   17 o  151.815   2.0448  231.385   6.1753  236.122   8.3609  225.700   9.1601  153.543   2.7226  150.087   3.0516 3.456543 4.089642 
1 1 1   12   16   18 o  103.263   1.6704  106.742   3.4491  108.190   4.9390  105.364   4.8188  103.946   2.3758  102.581   2.3488 1.364952 3.340806 
1 1 1   12   16   19 o  103.423   1.7767  107.512   3.6618  115.475   5.1095   99.104   5.2506  107.382   2.3791   99.463   2.6395 7.918724 3.553474 
1 1 1   12   16   20 o   91.255   1.7928   82.266   3.2410   91.763   5.0221   75.487   4.2428   95.700   2.6238   86.811   2.4437 8.889755 3.585576 
1 1 1   12   16   21 o  166.819   2.2596  275.002   7.2827  294.630   12.147  263.987   9.0996  171.342   3.5446  162.296   2.8034 9.046616 4.519180 
1 1 1   12   16   22 o  143.639   2.2914  203.948   5.6784  213.151   11.541  201.008   6.5226  145.623   3.9626  141.655   2.3023 3.968658 4.582885 
1 1 1   12   16   23 o   80.908   2.5888   63.568   3.1690   69.192   7.7687   62.445   3.4709   82.860   4.6878   78.955   2.1980 3.905121 5.177566 
1 1 1   12   16   24 o   66.233   2.2539   42.771   2.6586   46.869   5.2017   41.322   3.0931   68.259   3.8102   64.207   2.4087 4.052673 4.507714 
1 1 1   12   16   25 o  124.441   2.1352  155.304   5.2902  157.602   7.8893  153.426   7.1309  125.253   3.1493  123.628   2.8840 1.625000 4.270348 
1 1 1   12   16   26 o   70.533   2.0984   48.829   2.6915   52.776   5.0717   47.281   3.1755   72.405   3.5023   68.661   2.3124 3.743492 4.196850 
1 1 1   12   16   27 o   16.849   4.8922   1.3275   2.4461  -0.0281   4.7868   1.8066   2.8457   17.575   7.5539   16.122   6.2189 1.453449 9.784475 
1 1 1   12   16   28 o   30.288   4.2798   10.422   2.2234   7.9643   4.3133   11.311   2.5947   27.154   7.6288   33.421   3.8819 -6.267271 8.559604 
1 1 1   12   16   29 o   21.231   4.4313   5.0123   2.0289   2.9465   3.6304   5.9506   2.4467   18.874   7.0930   23.589   5.3138 -4.714888 8.862633 
1 1 1   12   16   30 o   83.454   2.4369   73.786   3.2243   66.008   7.0552   75.840   3.6250   80.101   4.4039   86.806   2.0880 -6.704414 4.873842 
1 1 1   12   16   31 o   52.911   3.2883   28.678   2.5209   29.661   6.3804   28.496   2.7442   52.757   6.0469   53.064   2.5857 -0.3072357 6.576584 
1 1 1   12   16   32 o   60.840   3.0936   38.043   3.2312   39.557   6.5619   37.559   3.7125   61.008   5.3779   60.672   3.0595 0.3362236 6.187262 
1 1 1   12   16   33 o   25.201   5.4817   7.6579   2.5176   4.5773   7.4817   8.0513   2.6735   23.283   9.6964   27.120   5.1161 -3.836288 10.96335 
1 1 1   12   16   34 o   21.964   6.1499   3.7662   3.0148   9.1187   7.8974   2.8531   3.2618   26.504   10.332   17.425   6.6739 9.079210 12.29988 
1 1 1   12   16   35 o   28.183   4.9944   12.387   3.1362  -0.5768   7.8910   14.819   3.4177   19.269   8.8632   37.098   4.6064 -17.82883 9.988784 
1 1 1   12   16   36 o   46.792   5.3078   0.0000   0.0000  ?   ?    24.589   4.9673  ?   ?    46.792   5.3078      ?      ? 
1 1 1   12   17    0 o  119.952   3.5298  139.518   7.5484  156.540   14.720  133.445   8.7924  124.608   5.9355  115.296   3.8222 0.000000 0.000000 
1 1 1   12   17    1 o   84.861   1.7576   71.789   2.9777   67.039   4.0738   77.238   4.3634   81.857   2.4883   87.864   2.4830 -6.006386 3.515293 
1 1 1   12   17    2 o  244.820   2.7599  599.816   13.510  589.145   18.827  611.143   19.397  242.578   3.8806  247.061   3.9256 -4.483765 5.519875 
1 1 1   12   17    3 o  206.904   2.5612  429.645   10.556  414.539   15.477  442.788   14.436  203.483   3.8029  210.325   3.4318 -6.841797 5.122444 
1 1 1   12   17    4 o  238.389   3.2146  574.962   14.772  547.325   24.071  591.659   18.709  233.689   5.1502  243.089   3.8483 -9.399933 6.429150 
1 1 1   12   17    5 f  234.786   2.8587  548.655   13.217  533.408   17.136  571.043   20.765  230.812   3.7121  238.760   4.3485 -7.948151 5.717435 
1 1 1   12   17    6 o  150.009   2.2927  224.959   6.8727  232.581   9.9732  218.066   9.4841  152.424   3.2715  147.594   3.2129 4.829941 4.585397 
1 1 1   12   17    7 o  120.239   1.7743  144.667   4.2665  143.997   5.9984  145.352   6.0697  119.957   2.5002  120.520   2.5181 -0.5626068 3.548530 
1 1 1   12   17    8 o  104.007   1.7740  108.340   3.6862  102.664   5.2195  113.989   5.2066  101.285   2.5767  106.729   2.4392 -5.444351 3.548075 
1 1 1   12   17    9 o   93.577   2.0862   87.192   3.7034   89.132   6.3696   86.201   4.5519   94.343   3.3757   92.810   2.4523 1.533432 4.172447 
1 1 1   12   17   10 o  205.424   3.0069  420.481   12.111  435.791   19.274  410.490   15.569  208.450   4.6231  202.399   3.8462 6.050156 6.013807 
1 1 1   12   17   11 f  191.001   2.5632  365.199   9.7869  375.726   14.108  355.433   13.588  193.650   3.6426  188.351   3.6072 5.298721 5.126440 
1 1 1   12   17   12 o  165.470   2.0239  273.844   6.6932  282.064   9.6940  266.355   9.2526  167.839   2.8879  163.102   2.8364 4.736786 4.047875 
1 1 1   12   17   13 o  163.078   1.9916  266.289   6.4954  268.004   9.2392  264.614   9.1335  163.597   2.8238  162.560   2.8093 1.036942 3.983192 
1 1 1   12   17   14 o  208.463   2.5910  436.677   10.713  444.204   14.327  427.131   16.133  210.541   3.4024  206.386   3.9085 4.154800 5.181963 
1 1 1   12   17   15 o  179.543   2.1298  321.883   7.6320  338.601   11.246  307.608   10.392  183.846   3.0584  175.240   2.9650 8.606354 4.259683 
1 1 1   12   17   16 o  155.259   2.3419  243.752   6.9587  249.257   8.7158  234.074   11.557  157.753   2.7625  152.766   3.7825 4.987030 4.683891 
1 1 1   12   17   17 o  195.131   2.4967  380.069   9.5573  390.936   15.160  372.901   12.312  197.384   3.8403  192.879   3.1916 4.504929 4.993472 
1 1 1   12   17   18 o   72.034   2.1109   51.846   2.9580   52.690   4.7919   51.325   3.7599   72.488   3.3053   71.579   2.6264 0.9086151 4.221704 
1 1 1   12   17   19 o  142.538   1.9875  202.616   5.5974  209.910   8.6796  197.424   7.3239  144.701   2.9991  140.374   2.6087 4.326859 3.974924 
1 1 1   12   17   20 o  144.805   2.1707  210.378   6.2544  208.881   9.3103  211.609   8.4432  144.316   3.2257  145.295   2.9055 -0.9791412 4.341320 
1 1 1   12   17   21 o   88.929   1.9677   77.879   3.3005   83.440   5.8050   75.223   4.0122   91.200   3.1825   86.658   2.3149 4.542130 3.935414 
1 1 1   12   17   22 o   79.644   2.3115   61.734   3.0541   67.180   6.6297   60.267   3.4409   81.724   4.0562   77.564   2.2181 4.160461 4.623038 
1 1 1   12   17   23 o   41.432   4.5598   16.951   2.5699   18.864   6.8829   16.641   2.7703   42.161   8.4608   40.704   3.4030 1.457142 9.119501 
1 1 1   12   17   24 o   40.261   3.6383   16.250   2.8676   17.147   4.6006   15.680   3.6671   41.117   5.5944   39.405   4.6531 1.712639 7.276596 
1 1 1   12   17   25 o   98.283   1.9906   95.095   3.7398  103.355   6.4130   90.838   4.6037  101.402   3.1622   95.165   2.4188 6.236855 3.981212 
1 1 1   12   17   26 o   54.547   2.5277   29.979   2.4673   30.098   4.6886   29.933   2.9015   54.515   4.3002   54.579   2.6581 -0.6326294E-01 5.055441 
1 1 1   12   17   27 o   39.203   3.6392   16.978   2.5261   12.665   4.2101   19.404   3.1575   34.569   6.3248   43.837   3.6015 -9.267982 7.278315 
1 1 1   12   17   28 o   55.428   3.0276   30.237   2.5078   32.918   6.2227   29.717   2.7402   56.516   5.5052   54.339   2.5214 2.177132 6.055139 
1 1 1   12   17   29 o   46.156   3.6500   22.494   2.4295   21.324   6.0535   22.718   2.6524   44.886   6.7432   47.426   2.7964 -2.540092 7.300022 
1 1 1   12   17   30 o   37.925   4.4471   15.920   2.3199   14.909   5.8710   16.108   2.5254   36.040   8.3095   39.810   3.1717 -3.770512 8.894200 
1 1 1   12   17   31 o   40.999   4.0807   17.006   2.3231   19.750   6.0612   16.534   2.5151   41.719   7.5407   40.279   3.1221 1.439819 8.161468 
1 1 1   12   17   32 o   28.662   5.3836   9.3112   2.7583   10.152   5.9371   9.0796   3.1148   28.675   9.1737   28.649   5.6371 0.2615738E-01 10.76722 
1 1 1   12   17   33 o   45.283   5.6181   28.917   3.1498   17.879   8.3769   30.734   3.3992   35.864   10.798   54.701   3.1071 -18.83760 11.23629 
1 1 1   12   17   34 o   62.757   3.0974   0.0000   0.0000  ?   ?    40.608   3.8876  ?   ?    62.757   3.0974      ?      ? 
1 1 1   12   17   35 o   35.440   5.9702   18.323   3.3828   13.000   9.1763   19.160   3.6391   28.587   11.138   42.293   4.3023 -13.70607 11.94040 
1 1 1   12   18    0 o  121.025   2.5899  147.571   6.1973  151.742   8.2874  142.280   9.3342  123.010   3.3742  119.041   3.9300 0.000000 0.000000 
1 1 1   12   18    1 o  197.838   2.5409  392.216   9.9098  390.082   15.347  393.742   12.978  197.354   3.8882  198.322   3.2720 -0.9678345 5.081718 
1 1 1   12   18    2 o   87.915   1.7020   77.277   2.9913   79.426   4.3071   75.275   4.1575   89.094   2.4172   86.735   2.3966 2.358955 3.403903 
1 1 1   12   18    3 o  207.418   2.5573  431.559   10.553  438.379   14.276  423.343   15.669  209.244   3.4114  205.592   3.8107 3.651764 5.114554 
1 1 1   12   18    4 o  165.257   2.3621  273.613   7.7987  269.168   11.239  277.741   10.831  163.956   3.4274  166.558   3.2514 -2.601364 4.724205 
1 1 1   12   18    5 o  163.051   2.2027  266.916   7.1148  260.366   10.763  272.000   9.4824  161.256   3.3371  164.846   2.8761 -3.590515 4.405492 
1 1 1   12   18    6 o  161.510   2.3749  260.832   7.6634  269.006   11.151  253.516   10.549  163.902   3.4016  159.119   3.3150 4.783463 4.749760 
1 1 1   12   18    7 f  126.555   2.1448  160.340   5.4286  159.423   7.6395  161.276   7.7155  126.190   3.0270  126.921   3.0395 -0.7307510 4.289639 
1 1 1   12   18    8 o  244.526   3.1907  599.314   15.598  609.118   22.447  590.162   21.689  246.452   4.5541  242.600   4.4701 3.852509 6.381347 
1 1 1   12   18    9 o  218.848   3.5175   0.0000   0.0000  ?   ?   479.800   15.396  ?   ?   218.848   3.5175      ?      ? 
1 1 1   12   18   10 o   94.719   1.7456   89.398   3.2921   93.882   4.9371   85.808   4.4176   96.845   2.5490   92.593   2.3855 4.251923 3.491104 
1 1 1   12   18   11 o  143.948   1.8685  207.447   5.3792  207.135   7.6095  207.758   7.6053  143.840   2.6451  144.056   2.6397 -0.2163696 3.736928 
1 1 1   12   18   12 o  122.388   1.8757  150.385   4.5544  153.421   6.1021  146.566   6.8433  123.797   2.4646  120.979   2.8283 2.818130 3.751458 
1 1 1   12   18   13 f   93.621   1.7344   87.590   3.2441   91.110   4.7230   84.446   4.4636   95.398   2.4754   91.845   2.4300 3.553215 3.468782 
1 1 1   12   18   14 o  126.624   1.9716  155.299   4.7782  178.497   8.2571  143.620   5.8588  133.477   3.0931  119.771   2.4458 13.70640 3.943229 
1 1 1   12   18   15 o  168.574   2.6755  272.742   8.5789  248.157   10.420  324.484   15.116  157.348   3.3110  179.799   4.2035 -22.45129 5.350917 
1 1 1   12   18   16 o  112.005   2.1869  125.693   4.8505  125.453   6.4211  126.012   7.4023  111.898   2.8692  112.112   3.3013 -0.2140579 4.373888 
1 1 1   12   18   17 o  179.736   2.3582  320.997   8.2710  337.231   13.385  310.969   10.520  183.329   3.6506  176.144   2.9861 7.184860 4.716300 
1 1 1   12   18   18 o  109.092   1.8538  120.832   3.8075  114.424   6.5195  124.149   4.6905  106.831   3.0513  111.353   2.1061 -4.522247 3.707575 
1 1 1   12   18   19 o   73.545   2.2143   55.647   2.7912   51.489   5.5538   57.052   3.2285   71.605   3.8781   75.484   2.1385 -3.879128 4.428627 
1 1 1   12   18   20 o   87.048   2.0773   76.539   3.5341   73.196   5.5624   78.802   4.5765   85.415   3.2561   88.680   2.5803 -3.264496 4.154536 
1 1 1   12   18   21 o  119.246   2.0168  140.346   4.6129  150.472   7.8279  134.959   5.7096  122.445   3.1965  116.048   2.4600 6.397728 4.033518 
1 1 1   12   18   22 o   99.815   2.2058   98.636   3.6777  102.451   7.8199   97.552   4.1673  100.941   3.8735   98.688   2.1114 2.252983 4.411546 
1 1 1   12   18   23 o   84.921   2.5651   71.374   3.3244   74.358   7.9736   70.747   3.6575   85.819   4.6456   84.022   2.1765 1.796936 5.130159 
1 1 1   12   18   24 o   66.740   2.3036   44.558   2.8943   45.414   5.0500   44.140   3.5319   67.157   3.7599   66.322   2.6627 0.8340836 4.607257 
1 1 1   12   18   25 o   23.822   5.2486   5.4079   2.7311   7.9092   4.4981   3.9474   3.4372   27.270   7.8324   20.373   6.9888 6.897631 10.49713 
1 1 1   12   18   26 o   50.304   2.8241   24.362   2.4391   28.056   5.0985   23.266   2.7775   52.519   4.8540   48.089   2.8879 4.430485 5.648107 
1 1 1   12   18   27 o   88.966   2.4651   79.318   3.2850   81.128   8.0192   78.953   3.6010   89.244   4.4929   88.687   2.0302 0.5568771 4.930246 
1 1 1   12   18   28 o   17.943   5.1775   1.5625   2.0315   3.0173   5.9613   1.3713   2.1609   21.872   8.8255   14.013   5.4164 7.858596 10.35505 
1 1 1   12   18   29 o   41.072   4.1801   17.888   2.1552   18.100   6.1128   17.857   2.3031   40.127   7.8981   42.016   2.7408 -1.888264 8.360162 
1 1 1   12   18   30 o   22.658   4.4924   6.7224   2.2540  -2.9747   6.2233   8.1865   2.4182   17.183   7.8902   28.132   4.2979 -10.94854 8.984821 
1 1 1   12   18   31 o   59.434   3.0783   35.797   2.9489   38.601   6.5905   35.094   3.2975   60.142   5.4791   58.725   2.8076 1.417656 6.156523 
1 1 1   12   18   32 f   28.543   5.7190   0.0000   0.0000  ?   ?    9.0728   3.1496  ?   ?    28.543   5.7190      ?      ? 
1 1 1   12   18   33 o   22.091   5.3715   6.0746   2.6536  -1.9542   8.5048   6.9405   2.7930   19.529   9.0668   24.653   5.7624 -5.123652 10.74301 
1 1 1   12   18   34 o   26.655   5.8569   9.6027   3.1892   6.2105   8.2618   10.197   3.4572   23.657   10.037   29.653   6.0389 -5.996349 11.71380 
1 1 1   12   18   35 f   33.578   5.9521   15.613   3.3213   14.183   8.6008   15.863   3.6006   29.121   10.923   38.034   4.7334 -8.913509 11.90417 
1 1 1   12   19    0 o  244.126   5.3854  596.759   26.111  571.295   34.953  628.911   39.276  238.299   7.3492  249.952   7.8738 0.000000 0.000000 
1 1 1   12   19    1 o  219.268   3.5518  462.154   14.972  554.554   25.757  414.998   18.401  235.069   5.4786  203.467   4.5218 31.60231 7.103628 
1 1 1   12   19    2 o  159.495   2.1318  253.742   6.7400  248.004   8.9105  261.416   10.304  157.405   2.8304  161.584   3.1885 -4.179108 4.263556 
1 1 1   12   19    3 o   55.519   2.8772   30.972   2.9296   31.100   3.5070   30.676   5.3293   55.733   3.1463   55.306   4.8180 0.4266815 5.754348 
1 1 1   12   19    4 o   76.969   2.2503   59.717   3.4234   62.249   4.5644   56.462   5.1757   78.855   2.8942   75.083   3.4467 3.771927 4.500643 
1 1 1   12   19    5 o   90.896   1.7132   82.889   3.1065   78.832   4.4837   86.634   4.3079   88.749   2.5261   93.043   2.3150 -4.294197 3.426416 
1 1 1   12   19    6 o  115.725   1.8967  134.170   4.3171  134.673   5.6226  133.448   6.7384  116.000   2.4235  115.450   2.9183 0.5501709 3.793416 
1 1 1   12   19    7 o  274.805   3.3090  754.018   17.865  776.320   28.211  739.086   23.084  278.105   5.0720  271.505   4.2512 6.600555 6.618000 
1 1 1   12   19    8 o  252.559   3.4160  639.422   16.399  642.328   27.962  637.899   20.247  252.858   5.5291  252.260   4.0130 0.5983276 6.831934 
1 1 1   12   19    9 o  184.177   3.5618  359.949   10.758  306.750   22.272  376.138   12.286  174.569   6.3793  193.785   3.1701 -19.21613 7.123531 
1 1 1   12   19   10 o  161.076   2.1136  259.255   6.7370  263.938   10.348  255.809   8.8760  162.319   3.1875  159.833   2.7766 2.485352 4.227242 
1 1 1   12   19   11 o  185.765   2.1846  345.245   8.1085  355.257   11.784  336.241   11.175  188.316   3.1288  183.215   3.0496 5.101120 4.369113 
1 1 1   12   19   12 o  259.759   3.1438  674.497   16.062  692.170   25.254  662.490   20.816  262.524   4.8098  256.995   4.0498 5.529114 6.287675 
1 1 1   12   19   13 o  204.309   2.9238  420.047   11.274  422.447   13.842  415.318   19.429  205.297   3.3713  203.321   4.7780 1.976624 5.847626 
1 1 1   12   19   14 o  112.561   1.7188  126.896   3.8670  128.023   5.3899  125.700   5.5514  113.079   2.3832  112.042   2.4774 1.036278 3.437602 
1 1 1   12   19   15 o  130.960   2.1400  174.045   5.3965  180.391   6.8397  163.581   8.7835  134.204   2.5482  127.716   3.4387 6.488174 4.279955 
1 1 1   12   19   16 o  105.018   2.4055  115.344   4.0678  102.657   8.7415  118.851   4.5957  101.079   4.3241  108.957   2.1089 -7.877602 4.810948 
1 1 1   12   19   17 o   44.023   3.0418   17.478   2.3218   23.640   4.9382   15.729   2.6308   48.446   5.0966   39.599   3.3218 8.846550 6.083502 
1 1 1   12   19   18 f   74.620   2.3320   56.328   3.2592   54.476   5.6687   57.242   3.9835   73.655   3.8482   75.585   2.6351 -1.930054 4.663936 
1 1 1   12   19   19 o  120.317   1.9152  144.795   4.3004  145.899   7.6122  144.277   5.2117  120.605   3.1558  120.029   2.1710 0.5762634 3.830484 
1 1 1   12   19   20 o  115.225   1.9755  132.119   4.3887  136.907   7.3042  129.413   5.4903  116.806   3.1267  113.643   2.4156 3.162827 3.951077 
1 1 1   12   19   21 o  115.399   1.9685  132.492   4.3150  136.870   7.4181  130.253   5.3048  116.780   3.1761  114.017   2.3263 2.762421 3.936919 
1 1 1   12   19   22 o  149.592   2.4692  224.493   6.6666  226.062   12.509  223.871   7.8788  149.786   4.1755  149.397   2.6369 0.3889771 4.938368 
1 1 1   12   19   23 o  114.753   2.4622  130.360   4.7380  136.284   10.031  128.659   5.3755  116.229   4.3151  113.277   2.3727 2.951797 4.924399 
1 1 1   12   19   24 o  122.685   1.9222  152.861   4.4581  145.754   7.5826  156.615   5.5113  120.394   3.1491  124.975   2.2050 -4.581558 3.844306 
1 1 1   12   19   25 o   54.746   3.3278   28.351   2.8769   34.018   6.8092   27.120   3.1741   57.593   5.9114   51.899   3.0579 5.694244 6.655510 
1 1 1   12   19   26 o   60.881   2.8149   37.412   2.3652   37.744   6.3523   37.359   2.5485   60.751   5.2281   61.012   2.0885 -0.2608032 5.629869 
1 1 1   12   19   27 o   31.307   4.9534   8.1772   2.0962   14.229   6.4259   7.4564   2.2175   35.548   9.0201   27.066   4.0965 8.482252 9.906744 
1 1 1   12   19   28 o   56.775   3.1282   33.333   2.3808   32.817   6.5457   33.412   2.5558   55.948   5.8498   57.603   2.2185 -1.655033 6.256339 
1 1 1   12   19   29 o   66.832   3.5842   41.435   2.8016   53.510   9.5600   40.300   2.9302   70.468   6.7832   63.197   2.3184 7.271664 7.168404 
1 1 1   12   19   30 o   26.226   5.2154   7.6336   2.2735   6.6370   6.4278   7.7761   2.4306   25.101   9.4371   27.351   4.4434 -2.250391 10.43087 
1 1 1   12   19   31 o   30.208   4.9928   11.816   2.2581   7.6666   6.2458   12.440   2.4219   25.657   9.3581   34.758   3.4839 -9.100872 9.985603 
1 1 1   12   19   32 f   35.038   5.7861   15.963   3.0979   12.943   8.2171   16.463   3.3447   30.512   10.772   39.564   4.2270 -9.052134 11.57211 
1 1 1   12   19   33 o   24.239   6.1393   5.6444   2.6570   10.385   8.2171   5.0909   2.8078   27.497   10.576   20.982   6.2383 6.515732 12.27863 
1 1 1   12   19   34 o   24.021   6.0279   7.0042   3.0062   6.8231   8.4729   7.0303   3.2154   23.877   10.149   24.165   6.5072 -0.2876873 12.05579 
1 1 1   12   20    0 o  197.804   4.7088  391.566   18.528  360.209   25.124  428.951   27.433  189.143   6.6597  206.465   6.6587 0.000000 0.000000 
1 1 1   12   20    1 o  194.628   2.8496  379.838   11.066  414.524   15.790  346.365   15.512  203.379   3.8820  185.877   4.1726 17.50218 5.699192 
1 1 1   12   20    2 o  105.334   2.2063  110.359   4.6316  120.609   6.9096  101.995   6.2413  109.744   3.1481  100.923   3.0921 8.820709 4.412654 
1 1 1   12   20    3 o  235.718   3.4207  539.520   15.857  436.719   20.489  693.037   25.038  208.613   4.9108  262.823   4.7633 -54.21002 6.841380 
1 1 1   12   20    4 o  177.832   2.3195  317.839   8.1667  308.593   12.364  324.997   10.877  175.508   3.5223  180.156   3.0189 -4.648056 4.638974 
1 1 1   12   20    5 o   94.439   1.6055   89.150   3.0277   82.352   4.2092   96.439   4.3583   90.711   2.3201   98.167   2.2199 -7.455833 3.211039 
1 1 1   12   20    6 o  243.400   3.5834  589.978   16.889  575.974   21.245  614.024   27.839  239.623   4.4330  247.176   5.6314 -7.553726 7.166833 
1 1 1   12   20    7 o  160.673   2.2933  259.090   7.1268  256.709   11.644  260.515   9.0118  160.045   3.6378  161.300   2.7935 -1.255020 4.586652 
1 1 1   12   20    8 o  138.235   1.8931  191.703   5.2233  183.022   7.5136  199.822   7.2664  135.194   2.7788  141.277   2.5717 -6.082153 3.786211 
1 1 1   12   20    9 o  216.306   4.2073  464.125   15.154  483.177   32.363  458.774   17.151  218.733   7.3979  213.879   4.0094 4.853897 8.414503 
1 1 1   12   20   10 f  139.257   2.0187  191.361   5.4346  205.142   9.0524  183.595   6.7955  143.095   3.1631  135.418   2.5091 7.677109 4.037374 
1 1 1   12   20   11 o   78.652   1.6616   62.095   2.6019   63.891   3.5458   59.999   3.8298   79.893   2.2191   77.412   2.4737 2.481163 3.323159 
1 1 1   12   20   12 f  113.319   1.7148  128.072   3.8741  122.705   5.2345  134.573   5.7608  110.707   2.3641  115.930   2.4846 -5.223167 3.429636 
1 1 1   12   20   13 o  127.456   1.9380  163.361   4.8588  166.397   6.3551  159.089   7.5380  128.907   2.4650  126.005   2.9912 2.902779 3.875986 
1 1 1   12   20   14 o   92.009   1.9317   83.586   3.4427   89.647   5.7070   80.118   4.3165   94.575   3.0172   89.444   2.4130 5.130867 3.863423 
1 1 1   12   20   15 o   97.077   1.8897   92.141   3.4658  101.259   6.1083   87.812   4.2088  100.507   3.0387   93.647   2.2472 6.860374 3.779387 
1 1 1   12   20   16 o  137.436   2.3972  191.280   5.5847  186.124   11.442  192.893   6.3987  136.089   4.2037  138.782   2.3053 -2.692902 4.794346 
1 1 1   12   20   17 o  114.672   1.8937  129.504   4.0255  137.752   7.3080  125.911   4.8232  117.207   3.1175  112.137   2.1506 5.070457 3.787346 
1 1 1   12   20   18 o  131.975   2.1749  169.779   4.9124  184.217   10.194  165.412   5.6063  135.431   3.7634  128.518   2.1811 6.912796 4.349766 
1 1 1   12   20   19 o   92.058   1.9420   86.185   3.2826   81.879   5.8943   88.120   3.9522   90.317   3.2631   93.799   2.1067 -3.481667 3.884080 
1 1 1   12   20   20 o  123.918   2.0267  154.418   4.8668  152.329   7.9039  155.694   6.1766  123.195   3.2079  124.641   2.4778 -1.445992 4.053391 
1 1 1   12   20   21 o  133.001   2.0590  180.232   5.3507  163.329   8.2857  192.324   7.0078  127.512   3.2490  138.491   2.5301 -10.97926 4.117927 
1 1 1   12   20   22 o   47.270   3.3380   23.638   2.5466   20.767   5.4252   24.450   2.8841   45.192   6.0024   49.349   2.9221 -4.156658 6.675909 
1 1 1   12   20   23 o   31.643   5.0258   14.020   2.2389   3.9658   6.8268   15.232   2.3700   24.355   9.5797   38.930   3.0439 -14.57537 10.05164 
1 1 1   12   20   24 o   90.268   2.5245   81.866   3.1625   82.757   8.4523   81.721   3.4102   90.254   4.6825   90.283   1.8886 -0.2869415E-01 5.049019 
1 1 1   12   20   25 o   83.661   3.3704   73.356   3.3147   68.550   10.474   73.891   3.4943   81.500   6.4260   85.822   2.0358 -4.321701 6.740753 
1 1 1   12   20   26 o   36.146   4.8480   11.439   2.3284   17.815   6.9349   10.629   2.4718   39.930   8.9122   32.361   3.8191 7.568913 9.696001 
1 1 1   12   20   27 o   71.172   3.7112   56.137   2.7650   48.017   9.6239   56.867   2.8867   67.111   7.1702   75.232   1.9185 -8.121941 7.422416 
1 1 1   12   20   28 o   30.455   5.1992   10.503   2.3933   9.3559   6.4880   10.684   2.5749   28.635   9.6028   32.275   3.9890 -3.640593 10.39835 
1 1 1   12   20   29 o   47.607   3.5883   23.409   2.4441   24.341   6.2697   23.242   2.6541   47.360   6.6193   47.854   2.7731 -0.4940071 7.176690 
1 1 1   12   20   30 o   43.210   4.6136   24.317   2.5000   15.807   6.3067   25.904   2.7231   35.957   8.8239   50.463   2.6981 -14.50606 9.227191 
1 1 1   12   20   31 o   33.183   5.8278   11.391   2.4077   15.846   8.5112   11.003   2.5102   33.833   10.999   32.533   3.8579 1.299397 11.65560 
1 1 1   12   20   32 o   34.904   5.8732   13.244   2.9506   18.333   8.3642   12.521   3.1533   35.573   10.806   34.234   4.6055 1.339027 11.74635 
1 1 1   12   20   33 o   14.475   4.8275  -1.8507   3.1210 -13.2752   8.3961  -0.0190   3.3619   15.004   7.4374   13.946   6.1566 1.058103 9.654982 
1 1 1   12   20   34 o   31.190   6.2919   13.467   3.5581   14.624   8.9333   13.249   3.8790   28.914   11.053   33.465   6.0144 -4.551010 12.58377 
1 1 1   12   21    0 o   56.102   3.7129   33.904   3.1024   34.821   3.4500   30.029   7.0916   58.767   2.9511   53.437   6.8142 0.000000 0.000000 
1 1 1   12   21    1 o  102.956   1.7846  106.776   3.6431   91.032   5.1671  122.338   5.1371   95.354   2.7094  110.558   2.3233 -15.20393 3.569132 
1 1 1   12   21    2 o  116.327   2.0130  134.906   4.4982  137.618   7.5243  133.397   5.6113  117.212   3.2097  115.442   2.4304 1.769791 4.026017 
1 1 1   12   21    3 o  147.327   1.9851  217.780   5.8325  210.568   8.4919  224.219   8.0248  145.006   2.9281  149.649   2.6812 -4.643753 3.970222 
1 1 1   12   21    4 o  124.705   2.5840  149.293   6.1798  134.463   7.5722  178.870   10.694  115.852   3.2681  133.559   4.0035 -17.70683 5.167979 
1 1 1   12   21    5 o   73.704   4.1086   53.112   4.3846   56.906   11.306   52.440   4.7569   75.062   7.5309   72.346   3.2876 2.715057 8.217271 
1 1 1   12   21    6 o  143.545   3.1353  207.732   8.8824  200.599   13.589  213.053   11.737  141.339   4.8071  145.751   4.0264 -4.411575 6.270585 
1 1 1   12   21    7 f  103.931   2.4785  109.240   4.9298  104.808   8.1851  111.762   6.1755  102.226   4.0034  105.635   2.9230 -3.409073 4.956978 
1 1 1   12   21    8 o   67.198   2.5017   45.226   3.3570   45.890   4.9012   44.639   4.6075   67.659   3.6220   66.738   3.4520 0.9207840 5.003478 
1 1 1   12   21    9 o  138.140   2.4575  191.305   5.9764  191.240   11.654  191.328   6.9616  138.045   4.2209  138.234   2.5180 -0.1891327 4.914937 
1 1 1   12   21   10 o  190.459   2.2344  362.827   8.5004  350.774   11.667  376.466   12.411  187.099   3.1178  193.820   3.2016 -6.720322 4.468870 
1 1 1   12   21   11 o   91.961   1.8996   82.709   3.3639   91.927   5.6964   77.774   4.1682   95.786   2.9735   88.136   2.3647 7.650513 3.799131 
1 1 1   12   21   12 o  110.076   1.8460  123.195   3.7933  116.187   6.5961  126.658   4.6368  107.668   3.0632  112.484   2.0611 -4.816750 3.692011 
1 1 1   12   21   13 o  247.350   3.0249  615.553   14.809  608.259   22.556  621.079   19.633  245.975   4.5850  248.724   3.9468 -2.749359 6.049769 
1 1 1   12   21   14 o  100.267   2.2599  100.791   4.5199  110.897   6.4782   91.204   6.3094  105.173   3.0798   95.360   3.3082 9.813309 4.519875 
1 1 1   12   21   15 o  106.954   2.0124  113.283   4.1991  120.718   6.8198  108.743   5.3290  109.723   3.1077  104.184   2.5575 5.538521 4.024769 
1 1 1   12   21   16 o   73.012   3.1138   58.327   3.1099   47.268   7.9849   60.305   3.3766   68.420   5.8352   77.604   2.1755 -9.183517 6.227526 
1 1 1   12   21   17 f  122.066   2.2460  154.175   5.1725  134.324   8.6018  165.420   6.4738  115.645   3.7190  128.486   2.5193 -12.84145 4.491988 
1 1 1   12   21   18 o   48.273   2.9379   24.919   2.4645   20.387   4.6333   26.707   2.9104   44.940   5.1550   51.606   2.8198 -6.665672 5.875801 
1 1 1   12   21   19 o  120.274   2.1181  145.146   5.0680  144.946   7.5630  145.309   6.8278  120.179   3.1466  120.370   2.8362 -0.1906967 4.236117 
1 1 1   12   21   20 o   52.943   3.8805   28.972   2.9878   27.538   7.4208   29.250   3.2641   51.910   7.1477   53.977   3.0236 -2.066917 7.760941 
1 1 1   12   21   21 o  111.272   1.9327   0.0000   0.0000  ?   ?   124.030   4.3012  ?   ?   111.272   1.9327      ?      ? 
1 1 1   12   21   22 o   42.471   4.6173   16.651   2.8103   22.045   7.3420   15.725   3.0419   45.445   8.3934   39.498   3.8508 5.947159 9.234605 
1 1 1   12   21   23 o   67.195   2.9511   44.170   2.6006   47.808   7.5465   43.680   2.7703   68.403   5.5163   65.987   2.0991 2.415527 5.902152 
1 1 1   12   21   24 o   40.952   6.3853   19.792   2.3561   15.283   10.960   20.011   2.4125   37.293   12.481   44.611   2.7040 -7.317524 12.77068 
1 1 1   12   21   25 o   59.700   3.1750   38.835   2.4227   33.124   6.7923   39.667   2.5932   56.551   6.0055   62.849   2.0630 -6.298271 6.349956 
1 1 1   12   21   26 o   88.461   3.3075   79.650   3.8203   81.148   10.928   79.442   4.0775   88.073   6.2042   88.850   2.2946 -0.7776031 6.614927 
1 1 1   12   21   27 o   70.949   3.5566   47.771   2.6443   58.050   10.040   47.004   2.7411   73.553   6.8247   68.345   2.0054 5.208633 7.113200 
1 1 1   12   21   28 o   50.848   3.7002   27.293   2.7703   26.965   6.7714   27.359   3.0361   49.807   6.7977   51.890   2.9255 -2.083057 7.400444 
1 1 1   12   21   29 o   22.729   5.2906   4.7101   2.1845   7.9308   5.5669   4.1239   2.3749   26.064   8.8951   19.394   5.7307 6.669918 10.58126 
1 1 1   12   21   30 o   40.142   4.7939   18.719   2.7018   17.245   6.6011   19.015   2.9611   37.317   8.9471   42.966   3.4459 -5.649063 9.587714 
1 1 1   12   21   31 o   18.999   5.7134   2.1142   2.5060   4.4014   7.8910   1.8577   2.6428   22.802   9.7460   15.196   5.9657 7.606179 11.42686 
1 1 1   12   21   32 o   48.916   5.6484   29.863   4.3401   27.241   8.9716   30.664   4.9590   44.358   10.301   53.475   4.6368 -9.116703 11.29675 
1 1 1   12   21   33 o   23.909   6.4347   5.5145   3.0740   12.476   8.7926   4.5451   3.2811   28.103   10.913   19.715   6.8219 8.387526 12.86950 
1 1 1   12   22    0 o   71.763   2.8017   54.727   3.6279   59.355   4.4247   45.235   6.3370   76.851   2.8876   66.675   4.8021 0.000000 0.000000 
1 1 1   12   22    1 o  215.322   2.6718  465.491   11.391  460.118   17.325  469.583   15.119  214.185   4.0445  216.459   3.4923 -2.273483 5.343603 
1 1 1   12   22    2 o   57.224   1.8586   33.241   2.0946   29.479   3.1359   36.272   2.8144   54.253   2.8900   60.196   2.3377 -5.943039 3.717159 
1 1 1   12   22    3 f  126.165   2.2877  159.239   5.7338  161.541   8.6520  157.437   7.6566  126.964   3.4073  125.367   3.0537 1.597076 4.575429 
1 1 1   12   22    4 o  217.947   3.2320  476.626   13.833  478.021   21.740  475.677   17.932  218.135   4.9830  217.758   4.1173 0.3769684 6.463966 
1 1 1   12   22    5 o  269.832   4.8975  722.313   22.637  759.041   46.508  710.911   25.913  273.635   8.4982  266.030   4.8704 7.604645 9.794908 
1 1 1   12   22    6 o  196.170   4.7459   0.0000   0.0000  ?   ?   386.543   18.620  ?   ?   196.170   4.7459      ?      ? 
1 1 1   12   22    7 o  131.433   2.4350  170.199   6.2528  160.171   7.9299  186.682   10.167  126.430   3.1361  136.436   3.7259 -10.00559 4.870019 
1 1 1   12   22    8 o  146.819   2.2852  215.223   6.6976  201.813   9.1443  230.742   9.8372  141.905   3.2220  151.733   3.2416 -9.827988 4.570449 
1 1 1   12   22    9 o  137.812   2.6145  191.668   6.8691  186.561   11.546  194.467   8.5462  136.318   4.2348  139.307   3.0674 -2.989014 5.229035 
1 1 1   12   22   10 o  120.756   2.5733  148.815   5.9034  137.895   9.8606  154.916   7.3702  117.178   4.2075  124.334   2.9639 -7.155060 5.146616 
1 1 1   12   22   11 o  106.718   2.3758  111.983   3.7406  117.545   9.3860  110.933   4.0784  108.161   4.3389  105.275   1.9370 2.885994 4.751638 
1 1 1   12   22   12 o  185.045   2.5884  343.613   9.5791  339.543   13.515  347.721   13.579  183.942   3.6737  186.148   3.6474 -2.206482 5.176839 
1 1 1   12   22   13 o  111.272   2.0347  123.525   4.4284  126.835   7.0834  121.401   5.6740  112.465   3.1492  110.079   2.5772 2.385208 4.069316 
1 1 1   12   22   14 o  113.202   1.9609  129.646   4.3035  123.260   6.9115  133.689   5.4997  110.872   3.1169  115.532   2.3802 -4.660240 3.921772 
1 1 1   12   22   15 o   80.227   2.0398   64.836   2.9350   63.806   5.5348   65.239   3.4618   79.738   3.4706   80.716   2.1444 -0.9784698 4.079674 
1 1 1   12   22   16 o   95.264   2.5141   90.256   3.8641   92.623   8.5911   89.656   4.3265   95.923   4.4781   94.605   2.2866 1.318367 5.028104 
1 1 1   12   22   17 o  100.174   2.6630  104.769   3.9777   95.010   9.4839  106.852   4.3817   97.062   4.8855  103.287   2.1212 -6.224701 5.326076 
1 1 1   12   22   18 o   94.324   2.6382   91.491   3.3901   86.615   9.1201   92.272   3.6518   92.654   4.9216   95.994   1.9021 -3.340317 5.276377 
1 1 1   12   22   19 f   65.075   3.4138   47.115   2.7303   37.428   7.8794   48.437   2.9106   60.621   6.4989   69.530   2.0931 -8.908932 6.827688 
1 1 1   12   22   20 o   70.145   2.9469   46.212   2.6390   54.174   8.0617   45.256   2.7929   73.085   5.5153   67.205   2.0779 5.879837 5.893780 
1 1 1   12   22   21 o   90.940   3.7756   86.877   3.4888   80.572   12.917   87.373   3.6235   88.502   7.2977   93.379   1.9402 -4.877083 7.551174 
1 1 1   12   22   22 o   57.166   3.4871   30.945   2.7110   36.520   7.6868   30.153   2.8971   59.557   6.4534   54.776   2.6445 4.780598 6.974236 
1 1 1   12   22   23 o   53.826   3.4120   27.530   2.3652   32.128   7.1261   26.960   2.5074   55.841   6.3807   51.811   2.4197 4.030788 6.824098 
1 1 1   12   22   24 o   56.414   4.4284   32.527   2.4046   33.585   9.6111   32.456   2.4836   55.988   8.5831   56.839   2.1848 -0.8508339 8.856833 
1 1 1   12   22   25 o   63.398   2.9431   38.178   2.4411   44.895   7.2298   37.313   2.5934   65.870   5.4879   60.926   2.1284 4.944542 5.886154 
1 1 1   12   22   26 o   48.309   3.6027   25.729   2.1074   22.342   6.2668   26.160   2.2377   45.658   6.8628   50.960   2.1956 -5.302219 7.205416 
1 1 1   12   22   27 o   54.627   3.3659   32.911   2.5436   28.352   6.4759   33.742   2.7659   51.460   6.2922   57.794   2.3929 -6.334053 6.731833 
1 1 1   12   22   28 o   23.718   5.2182   6.0313   2.1597   5.6266   6.1445   6.0884   2.3068   23.783   9.1458   23.654   5.0274 0.1292477 10.43644 
1 1 1   12   22   29 o   28.241   6.5098   6.5289   2.5066   15.763   9.6878   5.8664   2.5949   33.588   11.713   22.895   5.6857 10.69238 13.01967 
1 1 1   12   22   30 o   19.614   5.5035   3.4660   2.3276   1.5072   7.7822   3.6584   2.4392   20.984   9.3021   18.243   5.8844 2.741325 11.00709 
1 1 1   12   22   31 o   28.129   5.1623   11.809   2.7102   1.4695   8.3706   13.020   2.8645   21.108   9.4865   35.150   4.0746 -14.04262 10.32460 
1 1 1   12   22   32 o   18.346   5.6075   2.2372   2.5281   2.8124   8.2491   2.1776   2.6559   21.193   9.4739   15.499   6.0018 5.694683 11.21505 
1 1 1   12   23    0 o   27.757   6.0969   9.6892   2.6360   9.7721   2.9860   9.3965   5.6108   29.890   5.5307   25.624   10.867 0.000000 0.000000 
1 1 1   12   23    1 o   91.684   1.8012   83.832   3.2374   85.858   5.1410   82.501   4.1676   92.586   2.7763   90.781   2.2954 1.804993 3.602353 
1 1 1   12   23    2 o  133.921   2.6442  172.443   6.5980  200.196   12.080  160.644   7.8767  141.224   4.2770  126.619   3.1104 14.60486 5.288440 
1 1 1   12   23    3 o  117.490   3.0045  138.300   7.0601  138.300   7.0601  ?   ?   117.490   3.0045  ?   ?       ?      ? 
1 1 1   12   23    4 o   93.515   2.7383   87.432   4.9524   86.583   6.2381   88.880   8.1445   92.940   3.3560   94.091   4.3280 -1.151085 5.476694 
1 1 1   12   23    5 o  103.779   2.2323  106.917   4.5803  114.398   7.1261  101.650   5.9789  106.830   3.3353  100.727   2.9679 6.103157 4.464546 
1 1 1   12   23    6 o   84.501   2.7025   71.792   4.2954   72.100   5.2546   71.171   7.4574   84.822   3.0975   84.181   4.4294 0.6412277 5.404968 
1 1 1   12   23    7 o  121.077   2.1370  146.913   5.1747  145.811   7.3174  148.015   7.3187  120.622   3.0332  121.532   3.0110 -0.9100647 4.273957 
1 1 1   12   23    8 o   97.540   2.1175   95.340   4.1297   92.201   5.8041   98.559   5.8773   95.912   3.0257   99.168   2.9633 -3.256149 4.235089 
1 1 1   12   23    9 f   55.863   4.1253   35.030   3.8508   24.753   7.3202   38.963   4.5280   49.410   7.4076   62.316   3.6331 -12.90593 8.250557 
1 1 1   12   23   10 o  159.947   2.3953  256.515   7.6587  259.344   11.031  253.882   10.642  160.792   3.4302  159.102   3.3443 1.689789 4.790678 
1 1 1   12   23   11 o  154.774   2.6527  239.128   8.0031  234.541   10.186  246.527   12.937  152.910   3.3307  156.639   4.1297 -3.728531 5.305449 
1 1 1   12   23   12 o  166.460   3.0391  274.419   9.9391  299.818   15.871  258.031   12.748  172.642   4.5965  160.278   3.9770 12.36325 6.078194 
1 1 1   12   23   13 o   72.163   3.0252   50.313   3.1596   55.352   8.2045   49.436   3.4237   74.074   5.5381   70.251   2.4367 3.823219 6.050434 
1 1 1   12   23   14 o   93.711   2.7917   91.901   4.3031   81.800   8.9789   94.913   4.9028   90.095   4.9830   97.327   2.5187 -7.232071 5.583396 
1 1 1   12   23   15 o  132.019   2.6301  167.032   6.0035  191.432   12.418  159.590   6.8582  137.872   4.5036  126.166   2.7179 11.70576 5.260161 
1 1 1   12   23   16 o   78.838   4.2916   79.370   3.5249   45.357   11.095   83.189   3.7175   66.535   8.3374   91.141   2.0394 -24.60541 8.583223 
1 1 1   12   23   17 o  152.844   2.6541  229.583   6.9984  245.440   14.296  224.585   8.0258  156.034   4.5810  149.654   2.6815 6.379761 5.308125 
1 1 1   12   23   18 o  131.715   3.4002  174.403   5.1560  176.363   17.061  174.206   5.4090  131.567   6.4837  131.863   2.0510 -0.2954559 6.800354 
1 1 1   12   23   19 o   44.908   4.8710   21.506   2.3721   20.319   7.8978   21.624   2.4870   43.394   9.3665   46.422   2.6787 -3.027668 9.741993 
1 1 1   12   23   20 o   62.510   3.4255   36.963   2.9615   43.335   8.2287   36.015   3.1743   65.122   6.3179   59.898   2.6497 5.223888 6.851078 
1 1 1   12   23   21 o   58.113   5.2626   35.383   2.7768   35.631   11.229   35.367   2.8658   56.879   10.245   59.346   2.4145 -2.466351 10.52521 
1 1 1   12   23   22 o   75.501   2.7570   54.712   2.7447   61.682   7.9960   53.782   2.9222   77.775   5.1404   73.227   1.9953 4.547829 5.514095 
1 1 1   12   23   23 o   68.373   3.0688   49.351   2.7575   45.239   7.6388   49.967   2.9569   66.208   5.7687   70.539   2.0959 -4.330307 6.137697 
1 1 1   12   23   24 o   87.316   2.6431   79.985   3.3910   73.661   8.2406   81.274   3.7206   84.697   4.8648   89.934   2.0685 -5.237679 5.286262 
1 1 1   12   23   25 o   67.927   2.7255   44.107   2.6784   51.786   7.0354   42.805   2.8965   70.668   4.9778   65.186   2.2217 5.481926 5.451088 
1 1 1   12   23   26 o   63.252   2.9148   42.132   2.4742   39.831   6.7188   42.493   2.6613   61.553   5.4578   64.952   2.0486 -3.399525 5.829619 
1 1 1   12   23   27 o   19.775   5.3786   3.5832   2.6543   0.8416   6.3581   4.1619   2.9211   19.818   8.6140   19.733   6.4434 0.8505249E-01 10.75722 
1 1 1   12   23   28 o   33.087   5.0186   14.833   2.4006   8.7190   6.3618   15.848   2.5923   26.878   9.4798   39.295   3.2985 -12.41628 10.03722 
1 1 1   12   23   29 o   28.666   5.9059   9.5703   2.3381   8.4025   9.7326   9.6419   2.4087   26.932   11.128   30.400   3.9616 -3.467934 11.81188 
1 1 1   12   23   30 o   19.064   5.1150   3.9305   2.3139  -5.1764   8.2810   4.7017   2.4099   17.830   8.4934   20.297   5.7022 -2.467514 10.23000 
1 1 1   12   23   31 o   26.668   6.0304   8.2071   2.6650   10.941   8.6263   7.9187   2.8020   27.062   10.729   26.274   5.5089 0.7887459 12.06080 
1 1 1   12   23   32 o   16.404   5.4872  -0.5487   2.5031   3.7754   8.8118  -0.9282   2.6106   21.389   9.6664   11.420   5.1961 9.969228 10.97445 
1 1 1   12   24    0 o  110.874   2.6858   0.0000   0.0000  ?   ?   123.250   5.9479  ?   ?   110.874   2.6858 0.000000 0.000000 
1 1 1   12   24    1 o  220.049   3.1510  488.613   13.805  452.654   19.976  521.490   19.101  212.205   4.7067  227.892   4.1907 -15.68666 6.302002 
1 1 1   12   24    2 o   78.761   2.8906   63.230   3.3483   60.876   8.2513   63.694   3.6635   77.763   5.3054   79.759   2.2966 -1.996040 5.781188 
1 1 1   12   24    3 o   48.143   5.9174   21.072   2.8299   27.759   11.306   20.625   2.9230   50.929   11.388   45.358   3.2221 5.571072 11.83475 
1 1 1   12   24    4 o   74.751   4.2135   55.775   3.5392   57.098   12.073   55.650   3.7018   74.960   8.0530   74.542   2.4830 0.4184113 8.427070 
1 1 1   12   24    5 o  130.094   2.5096  171.573   5.7485  165.981   11.112  173.616   6.7171  128.531   4.3226  131.656   2.5510 -3.124374 5.019264 
1 1 1   12   24    6 o  149.002   3.0246  223.234   9.0050  213.539   12.791  232.760   12.679  145.774   4.3874  152.230   4.1646 -6.456131 6.049224 
1 1 1   12   24    7 o  103.290   2.7940  107.629   5.4537  105.564   9.3541  108.692   6.7126  102.466   4.5645  104.115   3.2237 -1.648178 5.588081 
1 1 1   12   24    8 o   40.635   6.2072   18.254   4.9141   12.345   7.7650   22.202   6.3468   34.445   10.401   46.825   6.7771 -12.38012 12.41444 
1 1 1   12   24    9 o   71.169   3.0249   47.264   3.4710   57.242   8.0236   44.966   3.8498   75.359   5.3236   66.979   2.8739 8.379539 6.049826 
1 1 1   12   24   10 o  142.071   2.5549  199.946   6.3701  208.089   12.603  197.152   7.3825  143.867   4.3800  140.275   2.6315 3.592026 5.109702 
1 1 1   12   24   11 o   74.685   3.0012   53.664   3.4926   59.967   8.2957   52.307   3.8505   77.120   5.3785   72.250   2.6647 4.869621 6.002397 
1 1 1   12   24   12 o   31.910   6.2990   9.9175   3.4848   11.642   8.1429   9.5307   3.8557   33.726   10.739   30.093   6.5870 3.633343 12.59802 
1 1 1   12   24   13 o   61.268   4.1087   40.071   4.3778   33.575   8.2698   42.600   5.1601   57.441   7.1985   65.096   3.9635 -7.654251 8.217492 
1 1 1   12   24   14 o   45.470   4.6789   19.416   1.9652   23.641   8.2555   19.162   2.0234   47.207   9.0674   43.733   2.3133 3.474468 9.357840 
1 1 1   12   24   15 o   93.610   2.1260   0.0000   0.0000  ?   ?    87.771   3.9802  ?   ?    93.610   2.1260      ?      ? 
1 1 1   12   24   16 o   76.805   2.9967   55.935   2.8229   64.001   8.9774   55.050   2.9738   79.475   5.6479   74.134   2.0057 5.341583 5.993480 
1 1 1   12   24   17 o   72.757   3.1249   53.084   2.9155   53.828   8.5532   52.986   3.1012   72.797   5.8747   72.716   2.1324 0.8127594E-01 6.249730 
1 1 1   12   24   18 o   95.703   2.6094   87.753   3.3076   98.318   9.5843   86.325   3.5241   98.577   4.8613   92.828   1.8982 5.749237 5.218765 
1 1 1   12   24   19 o   81.117   2.7821   61.224   3.1530   73.877   8.7223   59.322   3.3817   85.319   5.1116   76.915   2.1984 8.404091 5.564257 
1 1 1   12   24   20 o  107.380   2.0870   0.0000   0.0000  ?   ?   115.671   4.4820  ?   ?   107.380   2.0870      ?      ? 
1 1 1   12   24   21 o   85.330   3.6913   67.592   3.4884   82.874   12.578   66.319   3.6308   89.376   7.0367   81.283   2.2334 8.093086 7.382623 
1 1 1   12   24   22 o   72.065   2.9028   51.755   2.9002   54.238   7.8136   51.358   3.1233   72.630   5.3790   71.499   2.1842 1.131233 5.805550 
1 1 1   12   24   23 o   28.504   5.8521   8.8952   2.2090   4.9725   9.5408   9.1174   2.2707   27.057   11.073   29.951   3.7907 -2.893923 11.70417 
1 1 1   12   24   24 o   72.304   2.8023   49.169   2.8315   59.870   7.8177   47.553   3.0378   75.897   5.1502   68.710   2.2106 7.187027 5.604559 
1 1 1   12   24   25 o   33.999   4.8407   12.477   2.0028   12.892   6.2964   12.430   2.1126   33.011   9.1986   34.987   3.0191 -1.976360 9.681407 
1 1 1   12   24   26 o   34.079   4.5929   10.466   2.1543   16.544   6.1361   9.6113   2.3008   37.580   8.3801   30.579   3.7621 7.000916 9.185821 
1 1 1   12   24   27 o   35.381   4.8270   12.683   2.5778   16.630   6.3363   11.900   2.8218   36.965   8.7046   33.797   4.1747 3.168556 9.653938 
1 1 1   12   24   28 o   40.743   4.4539   17.342   2.4146   20.257   6.5696   16.887   2.5963   40.942   8.3124   40.543   3.2019 0.3997688 8.907793 
1 1 1   12   24   29 o   18.307   5.8265   0.0000   0.0000  ?   ?    3.7420   2.3973  ?   ?    18.307   5.8265      ?      ? 
1 1 1   12   24   30 o   22.952   6.3454   4.6515   2.9851   10.698   8.7159   3.8480   3.1772   27.204   10.785   18.700   6.6888 8.504116 12.69076 
1 1 1   12   24   31 o   29.770   6.4290   12.388   3.7995   12.169   8.9716   12.435   4.1941   27.547   10.935   31.992   6.7636 -4.444429 12.85805 
1 1 1   12   25    0 o  127.997   3.8331  168.831   9.3330  152.767   15.270  178.410   11.792  122.815   6.2511  133.179   4.4378 0.000000 0.000000 
1 1 1   12   25    1 o  160.975   2.8766  234.824   8.3891  204.905   9.7184  322.300   16.618  142.929   3.3997  179.022   4.6412 -36.09363 5.753194 
1 1 1   12   25    2 o   64.344   6.3660   58.413   5.3386   22.976   11.434   68.293   6.0371   46.195   12.195   82.494   3.6591 -36.29878 12.73191 
1 1 1   12   25    3 o   75.948   3.0226   66.083   3.8395   42.194   7.0460   76.173   4.5790   64.699   5.4452   87.196   2.6257 -22.49687 6.045189 
1 1 1   12   25    4 o   79.048   3.1145   66.566   3.8593   56.811   8.4898   69.107   4.3329   75.043   5.6566   83.053   2.6085 -8.009216 6.229075 
1 1 1   12   25    5 o  136.665   2.5610  187.182   6.1449  188.046   12.045  186.877   7.1445  136.759   4.4039  136.572   2.6156 0.1864929 5.122064 
1 1 1   12   25    6 o  101.190   2.8455  104.172   5.1913   99.802   9.6347  105.959   6.1624   99.574   4.8380  102.807   2.9971 -3.232948 5.691072 
1 1 1   12   25    7 o  137.113   2.5818  184.934   6.1361  196.292   12.429  181.273   7.0560  139.717   4.4479  134.508   2.6229 5.209396 5.163695 
1 1 1   12   25    8 o  161.318   2.8587  261.522   8.8406  261.137   14.774  261.737   11.034  161.119   4.5849  161.517   3.4157 -0.3975525 5.717360 
1 1 1   12   25    9 f   84.516   2.9791   72.109   3.9425   71.301   9.0323   72.299   4.3820   84.086   5.3709   84.946   2.5793 -0.8606567 5.958129 
1 1 1   12   25   10 o   90.740   2.6902   0.0000   0.0000  ?   ?    82.525   4.8821  ?   ?    90.740   2.6902      ?      ? 
1 1 1   12   25   11 o  119.722   3.6002  143.948   7.0301  145.733   15.334  143.473   7.9104  119.886   6.3953  119.557   3.3082 0.3293915 7.200334 
1 1 1   12   25   12 o   85.110   4.1761   73.931   4.7732   72.515   13.147   74.146   5.1227   84.248   7.8028   85.972   2.9793 -1.724716 8.352207 
1 1 1   12   25   13 o  156.109   4.6597  245.585   14.548  245.585   14.548  ?   ?   156.109   4.6597  ?   ?       ?      ? 
1 1 1   12   25   14 o   43.688   5.6583   18.697   4.7089   25.112   7.9628   15.246   5.8393   49.484   8.0457   37.892   7.9582 11.59211 11.31664 
1 1 1   12   25   15 o  180.224   3.5929   0.0000   0.0000  ?   ?   326.681   12.951  ?   ?   180.224   3.5929      ?      ? 
1 1 1   12   25   16 f   34.849   5.6333   13.976   2.4038   10.249   8.1503   14.332   2.5157   31.939   10.763   37.760   3.3312 -5.821043 11.26659 
1 1 1   12   25   17 o   99.923   2.6933  101.695   4.3341   98.751   9.5185  102.465   4.8681   98.775   4.8183  101.071   2.4082 -2.296547 5.386617 
1 1 1   12   25   18 o   29.773   5.4872   9.5922   2.2518   7.4295   7.5607   9.8027   2.3588   28.376   10.301   31.170   3.7838 -2.793524 10.97437 
1 1 1   12   25   19 o   75.499   3.1806   61.984   3.5180   51.761   8.3565   64.186   3.8785   71.053   5.8805   79.944   2.4257 -8.891487 6.361176 
1 1 1   12   25   20 o   29.185   5.3000   10.147   2.4311   5.4431   7.0587   10.781   2.5895   25.737   9.8294   32.632   3.9678 -6.895239 10.60003 
1 1 1   12   25   21 o   38.682   4.9470   17.154   2.5048   14.285   6.7464   17.613   2.6976   35.614   9.3518   41.750   3.2306 -6.136810 9.894078 
1 1 1   12   25   22 o   59.011   3.7308   40.409   2.5718   30.487   7.6752   41.664   2.7296   53.642   7.1541   64.380   2.1199 -10.73743 7.461530 
1 1 1   12   25   23 o   65.870   3.2268   46.902   2.6014   41.930   7.7275   47.537   2.7627   63.001   6.1328   68.739   2.0096 -5.738159 6.453635 
1 1 1   12   25   24 o   46.708   3.9590   23.431   2.5306   22.270   6.6753   23.625   2.7347   45.139   7.3942   48.278   2.8323 -3.138863 7.918082 
1 1 1   12   25   25 o   32.157   5.0700   11.023   2.3085   12.302   6.3900   10.830   2.4756   31.865   9.3952   32.449   3.8147 -0.5839920 10.14008 
1 1 1   12   25   26 o   24.428   5.5092   5.4919   2.3323   9.7471   6.1441   4.7756   2.5210   28.160   9.3448   20.696   5.8379 7.464064 11.01846 
1 1 1   12   25   27 o   43.422   4.3750   20.805   2.7140   20.977   6.5447   20.769   2.9826   41.915   8.0960   44.928   3.3193 -3.012405 8.750023 
1 1 1   12   25   28 o   33.451   5.1111   10.431   2.8541   20.375   6.3933   7.9564   3.1896   40.685   8.1446   26.217   6.1772 14.46816 10.22217 
1 1 1   12   25   29 o   12.979   5.8136   0.0000   0.0000  ?   ?   -0.6407   3.1201  ?   ?    12.979   5.8136      ?      ? 
1 1 1   12   25   30 o   19.771   6.1766   1.7088   3.6365   6.9382   8.9525   0.6755   3.9796   23.993   10.322   15.550   6.7870 8.442736 12.35328 
1 1 1   12   26    1 f   42.696   6.7291   21.556   3.4871   14.656   11.683   22.231   3.6536   38.343   12.886   47.050   3.8827 -8.707214 13.45825 
1 1 1   12   26    2 f  110.077   2.8721  123.805   6.0415  114.374   9.9531  129.306   7.6021  106.620   4.6676  113.535   3.3479 -6.914375 5.744104 
1 1 1   12   26    3 o   44.231   4.9016   17.621   3.2783   24.443   8.1122   16.289   3.5840   48.214   8.7337   40.247   4.4525 7.966778 9.803169 
1 1 1   12   26    4 o  155.473   2.7002  243.797   7.5758  240.208   14.142  245.242   8.9715  154.527   4.5760  156.419   2.8678 -1.891891 5.400356 
1 1 1   12   26    5 o  116.345   2.5874  128.949   5.0005  148.540   10.976  123.818   5.6173  121.519   4.5162  111.171   2.5264 10.34805 5.174800 
1 1 1   12   26    6 o  148.895   2.7888  219.008   7.7492  233.033   13.891  212.671   9.3370  152.181   4.5640  145.609   3.2062 6.571899 5.577620 
1 1 1   12   26    7 o  127.579   2.8153  165.054   6.7480  159.190   11.656  168.011   8.2760  125.747   4.6346  129.411   3.1975 -3.664154 5.630614 
1 1 1   12   26    8 o   95.881   3.8272   84.760   5.6765  106.087   13.947   80.525   6.2145  102.206   6.8228   89.556   3.4696 12.65041 7.654339 
1 1 1   12   26    9 o  108.378   2.8462  120.485   5.0492  114.008   10.780  122.305   5.7148  106.294   5.0708  110.461   2.5868 -4.167603 5.692490 
1 1 1   12   26   10 o   67.882   4.1391   51.741   4.4923   38.030   9.1913   56.045   5.1492   61.058   7.5267   74.706   3.4463 -13.64782 8.278187 
1 1 1   12   26   11 o  138.692   2.7405  186.417   6.8125  209.181   13.258  178.251   7.9410  144.085   4.6009  133.299   2.9787 10.78639 5.480944 
1 1 1   12   26   12 o   28.985   6.4316   6.1772   3.0972   13.488   8.5019   5.0584   3.3258   35.716   10.903   22.253   6.8248 13.46345 12.86326 
1 1 1   12   26   13 o  121.934   2.7221  154.321   5.6856  140.508   11.264  159.044   6.5863  117.944   4.7750  125.923   2.6152 -7.978546 5.444219 
1 1 1   12   26   14 o   89.281   4.0782   80.940   4.3460   80.892   13.748   80.945   4.5808   88.726   7.7477   89.836   2.5496 -1.109955 8.156435 
1 1 1   12   26   15 o   46.838   5.2978   23.396   3.8232   22.132   8.4465   23.722   4.2876   45.208   9.6282   48.468   4.4231 -3.259525 10.59561 
1 1 1   12   26   16 o   91.363   2.8865   81.888   4.4144   88.623   9.4408   80.004   4.9940   93.476   5.0498   89.250   2.7978 4.226730 5.773067 
1 1 1   12   26   17 o   30.136   5.5872   9.7917   2.3408   7.8315   7.8110   9.9851   2.4536   28.842   10.471   31.430   3.9032 -2.588223 11.17443 
1 1 1   12   26   18 o   15.985   5.2648  -1.5121   2.2958  -1.2091   7.5898  -1.5426   2.4087   21.086   9.2866   10.885   4.9630 10.20127 10.52953 
1 1 1   12   26   19 o   54.004   4.1751   30.894   3.4069   28.655   7.9796   31.393   3.7675   52.248   7.6362   55.759   3.3784 -3.510326 8.350159 
1 1 1   12   26   20 o   69.653   4.3351   46.947   3.0665   54.616   11.920   46.403   3.1733   71.378   8.3496   67.929   2.3357 3.448883 8.670187 
1 1 1   12   26   21 o   81.336   2.9577   66.634   4.1118   69.389   8.4373   65.776   4.7088   81.987   5.1455   80.684   2.9180 1.302910 5.915332 
1 1 1   12   26   22 o   46.586   6.0282   26.653   3.1243   21.473   10.027   27.210   3.2880   41.408   11.631   51.764   3.1760 -10.35545 12.05645 
1 1 1   12   26   23 o   27.091   5.3150   7.9639   2.1631   7.1421   6.9503   8.0520   2.2761   26.205   9.8209   27.977   4.0679 -1.772305 10.63001 
1 1 1   12   26   24 o   74.675   2.7151   55.311   3.0050   60.574   7.5237   54.313   3.2778   76.013   4.9490   73.336   2.2348 2.676819 5.430148 
1 1 1   12   26   25 o   43.897   3.9359   19.406   2.1615   22.420   6.6014   19.044   2.2876   44.514   7.4149   43.279   2.6429 1.235092 7.871848 
1 1 1   12   26   26 o   31.695   5.2530   11.562   2.9077   11.847   6.1022   11.478   3.3073   30.583   9.2177   32.807   5.0406 -2.223682 10.50591 
1 1 1   12   26   27 o   43.347   4.0416   17.330   2.8636   27.428   6.7599   15.122   3.1613   48.830   6.9219   37.865   4.1744 10.96452 8.083238 
1 1 1   12   26   28 o   24.842   5.4618   8.6833   3.0893  -2.0220   9.1571   10.058   3.2817   19.916   9.3087   29.769   5.7160 -9.852507 10.92355 
1 1 1   12   26   29 o   23.093   6.5951   0.0000   0.0000  ?   ?    6.4442   3.1981  ?   ?    23.093   6.5951      ?      ? 
1 1 1   12   27    0 o   76.419   4.8038   0.0000   0.0000  ?   ?    59.300   7.2823  ?   ?    76.419   4.8038 0.000000 0.000000 
1 1 1   12   27    1 o   58.373   3.9886   29.116   3.7996   44.282   9.0139   25.840   4.1900   66.052   6.8233   50.694   4.1327 15.35856 7.977280 
1 1 1   12   27    2 o  119.896   3.1208  144.288   7.4119  147.336   11.343  142.017   9.7913  120.950   4.6892  118.843   4.1194 2.107056 6.241668 
1 1 1   12   27    3 o  181.152   3.0171  323.206   10.186  349.207   18.366  311.657   12.241  186.119   4.9340  176.185   3.4739 9.934143 6.034288 
1 1 1   12   27    4 o   90.065   4.0041   81.357   4.7899   82.874   13.499   81.139   5.1232   90.177   7.4848   89.953   2.8477 0.2239532 8.008215 
1 1 1   12   27    5 o  147.196   2.7296  221.845   7.1599  208.787   13.476  226.980   8.4514  143.942   4.6812  150.450   2.8087 -6.508209 5.459157 
1 1 1   12   27    6 o   50.483   5.1171   26.199   4.1303   26.566   8.8192   26.095   4.6747   50.074   9.1458   50.893   4.5927 -0.8190155 10.23422 
1 1 1   12   27    7 o   55.615   4.3189   31.849   3.5818   30.559   8.6458   32.117   3.9354   54.679   7.9060   56.551   3.4796 -1.871586 8.637790 
1 1 1   12   27    8 o   50.574   4.6835   23.045   4.1846   32.545   8.6875   20.175   4.7751   56.457   7.6940   44.690   5.3424 11.76652 9.366905 
1 1 1   12   27    9 o   51.726   5.0909   29.050   4.0240   25.349   8.7527   30.042   4.5313   48.818   9.2990   54.634   4.1470 -5.815193 10.18181 
1 1 1   12   27   10 o  137.957   2.7891  190.779   7.0718  193.495   12.885  189.607   8.4599  138.484   4.6521  137.429   3.0779 1.055313 5.578154 
1 1 1   12   27   11 o   99.992   3.0620  107.556   5.2399   87.491   10.057  115.032   6.1389   92.929   5.4113  107.056   2.8671 -14.12708 6.123954 
1 1 1   12   27   12 o   59.141   4.1218   35.379   3.6031   35.734   8.9032   35.310   3.9402   59.010   7.5438   59.272   3.3239 -0.2614555 8.243570 
1 1 1   12   27   13 o   77.621   4.8249   66.437   4.5776   55.588   13.416   67.866   4.8699   73.041   9.1839   82.202   2.9621 -9.161209 9.649744 
1 1 1   12   27   14 o  118.996   2.7041  144.280   5.4154  139.821   11.186  145.646   6.1890  117.524   4.7592  120.468   2.5687 -2.943863 5.408211 
1 1 1   12   27   15 o   91.506   2.8538   79.174   3.9744   93.328   9.8377   76.413   4.3448   95.776   5.1358   87.236   2.4902 8.540283 5.707664 
1 1 1   12   27   16 f   70.805   3.2353   50.669   3.4418   51.246   8.3371   50.551   3.7788   70.694   5.8967   70.915   2.6643 -0.2214661 6.470642 
1 1 1   12   27   17 o   49.558   4.6367   27.804   3.0502   22.711   7.6989   28.752   3.3220   45.693   8.7366   53.423   3.1091 -7.730099 9.273362 
1 1 1   12   27   18 o   50.285   3.9744   24.360   2.3775   28.243   7.7923   23.962   2.4966   51.770   7.5259   48.799   2.5580 2.970539 7.948724 
1 1 1   12   27   19 o   57.774   3.8786   36.626   2.5546   31.769   8.1417   37.156   2.6904   54.753   7.4350   60.795   2.2127 -6.042683 7.757266 
1 1 1   12   27   20 o   40.770   6.2199   18.413   2.3309   18.557   10.430   18.406   2.3914   38.858   12.120   42.682   2.8015 -3.824066 12.43983 
1 1 1   12   27   21 o   39.369   6.2393   18.231   2.1917   16.479   10.468   18.311   2.2414   36.178   12.198   42.559   2.6333 -6.380749 12.47859 
1 1 1   12   27   22 o   34.289   5.0530   10.326   2.1344   17.227   7.1220   9.6446   2.2373   37.889   9.4256   30.689   3.6451 7.200239 10.10592 
1 1 1   12   27   23 o   48.805   3.7581   23.705   2.7850   27.546   6.8206   22.937   3.0509   50.208   6.7923   47.401   3.2182 2.806976 7.516150 
1 1 1   12   27   24 o   39.593   4.8275   17.554   2.6348   17.693   6.7408   17.529   2.8625   37.911   9.0108   41.275   3.4677 -3.363880 9.655019 
1 1 1   12   27   25 o   35.912   5.3097   17.399   3.1430   10.687   6.7292   19.272   3.5545   28.883   9.7797   42.941   4.1389 -14.05806 10.61941 
1 1 1   12   27   26 o   21.052   5.6873   4.5931   2.9198   4.2105   6.6666   4.6839   3.2479   21.810   9.1224   20.294   6.7942 1.516186 11.37455 
1 1 1   12   27   27 o   52.069   3.8551   29.088   3.2838   30.964   7.0921   28.576   3.7048   51.757   6.8513   52.380   3.5365 -0.6227646 7.710209 
1 1 1   12   27   28 o   24.217   6.5358   5.8341   3.1390   12.150   9.2978   5.0217   3.3348   27.878   11.112   20.556   6.8845 7.321722 13.07152 
1 1 1   12   28    0 o   19.036   8.5768   1.4697   6.1168   5.0786   11.964   0.1926   7.1172   22.673   13.940   15.399   9.9961 0.000000 0.000000 
1 1 1   12   28    1 o   54.629   4.4278   27.222   3.8843   35.590   9.1597   25.388   4.2891   59.033   7.7581   50.225   4.2699 8.808098 8.855550 
1 1 1   12   28    2 o  132.975   2.8914  165.154   7.0526  210.244   13.507  148.254   8.2694  144.440   4.6757  121.511   3.4027 22.92931 5.782760 
1 1 1   12   28    3 o  167.463   2.9424  281.742   9.3157  283.490   16.064  280.855   11.435  167.687   4.7899  167.239   3.4187 0.4478912 5.884745 
1 1 1   12   28    4 f  172.147   2.9838  295.989   9.7283  305.329   16.816  291.291   11.927  174.001   4.8321  170.294   3.5018 3.706940 5.967588 
1 1 1   12   28    5 o   62.937   4.1211   42.095   4.1230   36.827   8.9471   43.515   4.6457   60.062   7.4482   65.812   3.5295 -5.749874 8.242167 
1 1 1   12   28    6 o  125.063   2.9825  154.805   7.2284  168.247   11.996  147.143   9.0573  129.159   4.6440  120.967   3.7437 8.192146 5.965051 
1 1 1   12   28    7 o  134.600   2.8029  183.659   6.9997  178.890   12.411  185.884   8.4767  133.140   4.6607  136.061   3.1150 -2.920776 5.605886 
1 1 1   12   28    8 o  101.273   3.0383  100.930   5.8137  110.922   10.240   96.176   7.0625  104.762   4.8870   97.785   3.6112 6.976974 6.076531 
1 1 1   12   28    9 o   75.252   3.7408   60.079   4.7395   52.206   9.4880   62.697   5.4710   71.539   6.6314   78.965   3.4642 -7.426224 7.481680 
1 1 1   12   28   10 o   85.764   3.1968   72.917   4.4494   76.601   9.8593   71.975   4.9860   86.863   5.6752   84.664   2.9446 2.198380 6.393655 
1 1 1   12   28   11 o   68.135   4.0367   51.449   3.8491   41.284   9.5525   53.419   4.2056   63.336   7.5410   72.933   2.8832 -9.596935 8.073430 
1 1 1   12   28   12 o   34.132   7.2937   9.5284   3.0677   15.539   12.853   9.1653   3.1590   38.701   13.491   29.563   5.5474 9.137367 14.58742 
1 1 1   12   28   13 f   43.301   5.2823   17.835   3.2329   22.814   8.5505   17.005   3.4922   45.610   9.6680   40.993   4.2595 4.616486 10.56470 
1 1 1   12   28   14 o   29.880   6.3024   8.3298   3.0880   11.181   8.4464   7.8899   3.3177   32.572   10.957   27.187   6.2317 5.385784 12.60485 
1 1 1   12   28   15 o   46.022   5.1099   22.729   3.1823   21.780   8.2477   22.895   3.4493   44.427   9.5564   47.617   3.6219 -3.190144 10.21972 
1 1 1   12   28   16 o   57.984   3.9004   35.109   3.2828   33.622   8.1550   35.397   3.5862   56.712   7.1899   59.257   3.0259 -2.545811 7.800700 
1 1 1   12   28   17 o   22.589   5.9987   2.3902   2.7226   9.3385   7.4287   1.3121   2.9262   29.705   10.266   15.474   6.2083 14.23082 11.99740 
1 1 1   12   28   18 o   27.451   5.9625   7.5141   2.8799   8.8764   7.4168   7.2722   3.1252   28.989   10.234   25.912   6.1204 3.076767 11.92494 
1 1 1   12   28   19 o   22.493   5.1370   5.7393   2.1259  -0.3588   7.3549   6.2952   2.2207   20.669   9.1177   24.317   4.7351 -3.647989 10.27396 
1 1 1   12   28   20 o   41.952   6.1687   13.829   2.7583   29.665   11.203   12.807   2.8459   48.581   11.661   35.324   4.0283 13.25732 12.33733 
1 1 1   12   28   21 o   39.097   6.0759   17.683   2.8429   17.508   9.5280   17.700   2.9786   36.629   11.611   41.565   3.5831 -4.935677 12.15176 
1 1 1   12   28   22 o   41.831   4.3003   15.614   2.7248   24.525   7.1210   14.085   2.9493   46.747   7.6166   36.915   3.9948 9.831944 8.600656 
1 1 1   12   28   23 o   69.870   3.2077   54.832   3.7601   44.106   7.3211   58.675   4.3822   63.907   5.7279   75.832   2.8894 -11.92538 6.415425 
1 1 1   12   28   24 o   55.544   3.5664   33.309   2.8402   32.304   7.0983   33.501   3.0990   53.770   6.6006   57.319   2.7033 -3.548767 7.132743 
1 1 1   12   28   25 o   16.978   5.3478  -0.0974   2.8844   3.2057   6.6503  -0.8627   3.2012   20.962   8.9529   12.994   5.8517 7.968464 10.69565 
1 1 1   12   28   26 o   31.224   5.5257   10.737   2.7529   14.163   6.9754   10.105   2.9961   31.867   9.9064   30.581   4.8986 1.285946 11.05144 
1 1 1   12   28   27 o   20.892   5.5832   5.2715   3.0508  -3.8406   9.2530   6.3829   3.2315   18.815   8.9685   22.968   6.6523 -4.153187 11.16631 
1 1 1   12   29    0 o   52.428   9.7989   33.773   8.9959   25.201   12.406   43.279   13.064   42.651   15.751   62.205   11.661 0.000000 0.000000 
1 1 1   12   29    1 o  100.346   2.9738   87.057   5.2454  133.862   11.110   73.631   5.9503  115.110   4.8257   85.581   3.4764 29.52946 5.947519 
1 1 1   12   29    2 o  103.739   2.8962  105.665   5.1639  113.858   10.623  103.130   5.9090  106.116   5.0055  101.362   2.9148 4.753990 5.792322 
1 1 1   12   29    3 o   82.288   3.3427   69.748   4.6326   65.847   9.4896   70.968   5.3081   80.520   5.8927   84.055   3.1575 -3.534416 6.685348 
1 1 1   12   29    4 o  122.354   2.7886  138.492   5.9722  176.751   12.385  126.901   6.8171  132.292   4.6810  112.416   3.0321 19.87554 5.577224 
1 1 1   12   29    5 o   45.108   5.3751   17.273   4.1558   29.911   9.0739   13.918   4.6750   53.824   8.4293   36.392   6.6720 17.43189 10.75025 
1 1 1   12   29    6 f  138.918   3.0274  190.581   8.1909  212.038   13.467  177.984   10.319  144.890   4.6474  132.946   3.8809 11.94373 6.054715 
1 1 1   12   29    7 o   92.028   3.0386   82.610   4.7274   90.838   10.006   80.246   5.3638   94.670   5.2848   89.385   3.0004 5.285042 6.077150 
1 1 1   12   29    8 o   83.872   3.5616   70.503   5.5344   73.289   9.9916   69.270   6.6473   84.857   5.8873   82.887   4.0098 1.969925 7.123166 
1 1 1   12   29    9 o   89.368   3.0237   77.227   4.2830   86.401   9.9416   75.137   4.7460   92.230   5.3895   86.505   2.7432 5.724770 6.047496 
1 1 1   12   29   10 o   46.584   5.2203   20.295   3.4603   26.634   9.0988   19.223   3.7414   49.564   9.5184   43.604   4.2902 5.960155 10.44058 
1 1 1   12   29   11 o   62.458   4.2428   43.024   3.6758   35.757   9.2828   44.375   4.0030   58.513   7.9322   66.402   3.0142 -7.888836 8.485629 
1 1 1   12   29   12 o   68.652   5.1504   49.196   4.4634   48.561   13.109   49.280   4.7470   67.397   9.7251   69.906   3.3953 -2.508545 10.30077 
1 1 1   12   29   13 o   42.293   5.6110   21.578   3.2623   15.420   8.2413   22.722   3.5524   37.166   10.578   47.420   3.7457 -10.25417 11.22204 
1 1 1   12   29   14 o   47.333   4.4973   20.367   3.0545   27.570   8.3420   19.251   3.2824   51.056   8.1695   43.610   3.7633 7.445354 8.994612 
1 1 1   12   29   15 o   72.348   3.3460   55.319   3.6130   50.761   8.5863   56.300   3.9827   69.930   6.1392   74.767   2.6634 -4.836761 6.692067 
1 1 1   12   29   16 o   40.785   5.4036   17.937   3.0058   18.075   8.0181   17.915   3.2422   39.591   10.094   41.978   3.8618 -2.387047 10.80711 
1 1 1   12   29   17 o   35.497   5.3820   14.991   2.5095   11.872   7.3518   15.402   2.6698   32.055   10.204   38.940   3.4282 -6.884388 10.76402 
1 1 1   12   29   18 o   36.097   5.2369   13.646   2.4878   15.397   7.2537   13.413   2.6485   35.947   9.8160   36.246   3.6535 -0.2988968 10.47382 
1 1 1   12   29   19 o   58.683   3.2736   36.701   3.0074   34.027   6.7201   37.371   3.3629   56.635   5.9329   60.731   2.7687 -4.096050 6.547132 
1 1 1   12   29   20 o   65.971   2.5676   0.0000   0.0000  ?   ?    44.082   3.3877  ?   ?    65.971   2.5676      ?      ? 
1 1 1   12   29   21 o   59.283   3.4606   37.760   3.0151   35.874   7.3034   38.147   3.3104   57.308   6.3721   61.257   2.7021 -3.949207 6.921288 
1 1 1   12   29   22 o   51.645   3.6702   25.220   2.8528   33.832   7.2866   23.661   3.1003   55.264   6.5926   48.026   3.2277 7.237999 7.340308 
1 1 1   12   29   23 o   35.160   5.3835   12.550   3.0301   18.598   7.1533   11.227   3.3450   38.002   9.4417   32.319   5.1751 5.683735 10.76692 
1 1 1   12   29   24 o   18.440   5.6760   1.5648   3.4566   1.8108   7.0661   1.4874   3.9632   20.278   8.9424   16.601   6.9929 3.677507 11.35196 
1 1 1   12   29   25 o   39.659   5.1968   18.824   3.0565   18.693   7.1640   18.853   3.3796   37.053   9.5940   42.266   3.9980 -5.212337 10.39367 
1 1 1   12   29   26 o   21.666   5.7942   5.8341   3.5297  -4.2019   9.5408   7.4256   3.7993   18.910   9.0357   24.421   7.2558 -5.511324 11.58841 
1 1 1   12   30    0 o   73.770   6.4819   57.131   9.3528   50.409   12.898   64.586   13.582   69.387   9.4386   78.153   8.8867 0.000000 0.000000 
1 1 1   12   30    1 f  107.657   3.1304  111.850   6.4429  134.733   11.239  100.648   7.8633  115.382   4.8702   99.932   3.9343 15.45065 6.260814 
1 1 1   12   30    2 o   96.507   3.0828   95.303   5.0662   91.614   10.265   96.491   5.8252   95.006   5.4020   98.008   2.9718 -3.001717 6.165504 
1 1 1   12   30    3 o   96.820   3.0267   89.973   5.1275  104.405   10.437   85.382   5.8869  101.482   5.1422   92.158   3.1939 9.324242 6.053396 
1 1 1   12   30    4 o  118.457   2.7986  142.068   5.6775  140.355   11.493  142.621   6.5300  117.728   4.8810  119.186   2.7394 -1.458740 5.597211 
1 1 1   12   30    5 o  111.972   2.8155  122.958   5.3063  133.048   11.260  120.077   6.0162  114.590   4.9133  109.353   2.7508 5.236961 5.630971 
1 1 1   12   30    6 o   69.596   3.7356   47.181   4.5852   53.624   9.1697   45.033   5.2947   72.389   6.3336   66.803   3.9630 5.586830 7.471259 
1 1 1   12   30    7 o   87.292   3.1305   71.236   4.6009   88.489   10.054   66.666   5.1745   93.199   5.3940   81.385   3.1790 11.81394 6.261077 
1 1 1   12   30    8 o   67.634   3.9999   46.840   4.7739   46.669   9.2342   46.903   5.5771   67.190   6.8717   68.078   4.0961 -0.8882141 7.999844 
1 1 1   12   30    9 o  103.093   2.9073  106.338   5.1652  110.103   10.475  105.128   5.9373  103.970   5.0373  102.217   2.9043 1.752632 5.814557 
1 1 1   12   30   10 o   82.532   3.3319   69.504   4.4652   68.720   9.7236   69.714   5.0265   81.846   5.9401   83.217   3.0201 -1.370728 6.663795 
1 1 1   12   30   11 o   50.283   6.8585   28.767   3.6467   25.949   12.987   29.008   3.7995   46.970   13.251   53.596   3.5446 -6.626057 13.71704 
1 1 1   12   30   12 o   80.668   3.2502   63.803   4.4340   71.162   9.3949   61.695   5.0294   83.158   5.6488   78.178   3.2166 4.979416 6.500438 
1 1 1   12   30   13 o   39.902   5.5887   14.895   3.2022   21.060   8.5891   13.900   3.4510   42.931   10.151   36.873   4.6795 6.057240 11.17744 
1 1 1   12   30   14 o   83.054   3.1993   71.073   4.6105   69.452   9.1028   71.632   5.3471   81.943   5.5544   84.164   3.1766 -2.221687 6.398596 
1 1 1   12   30   15 f   66.186   3.5461   46.208   3.4302   43.743   8.4096   46.700   3.7569   64.371   6.5321   68.000   2.7624 -3.628792 7.092196 
1 1 1   12   30   16 o   40.583   5.0859   16.477   2.9312   20.512   7.6221   15.777   3.1755   41.934   9.3320   39.232   4.0471 2.702408 10.17173 
1 1 1   12   30   17 o   42.721   4.9486   18.847   3.0968   21.815   7.5723   18.251   3.3935   43.281   9.0420   42.161   4.0245 1.120148 9.897223 
1 1 1   12   30   18 o   30.175   5.6534   11.689   3.2981   5.7959   7.6192   13.048   3.6586   25.124   10.044   35.226   5.1931 -10.10218 11.30680 
1 1 1   12   30   19 o   56.103   5.6038   38.247   3.2599   32.120   10.621   38.884   3.4252   50.333   10.860   61.872   2.7679 -11.53960 11.20757 
1 1 1   12   30   20 o   19.579   5.8830   1.0721   3.0398   6.1192   7.5976   0.1102   3.3168   24.779   9.9779   14.379   6.2353 10.39981 11.76592 
1 1 1   12   30   21 o   31.346   5.6418   10.515   2.7152   13.328   7.3970   10.077   2.9189   31.817   10.246   30.874   4.7271 0.9429417 11.28360 
1 1 1   12   30   22 o   33.036   5.2791   15.502   2.8135   8.2693   7.0635   16.866   3.0673   25.859   9.8454   40.212   3.8140 -14.35275 10.55828 
1 1 1   12   30   23 o   47.393   4.5739   25.494   3.3154   25.631   7.2933   25.459   3.7222   45.453   8.3337   49.332   3.7726 -3.878708 9.147871 
1 1 1   12   30   24 o   28.910   6.1610   10.668   3.5222   12.133   7.2492   10.215   4.0298   28.869   10.126   28.952   7.0217 -0.8314896E-01 12.32195 
1 1 1   12   30   25 o   25.184   6.0470   7.3068   2.9406   10.630   7.4913   6.7016   3.1972   26.849   10.163   23.519   6.5552 3.330761 12.09400 
1 1 1   12   31    0 o   97.420   5.1725   98.449   9.9426  103.081   13.870   93.553   14.260   99.957   7.0074   94.884   7.6101 0.000000 0.000000 
1 1 1   12   31    1 o   23.965   7.1027   0.5616   5.9301   5.9241   8.7507  -3.9924   8.0641   27.818   10.869   20.112   9.1463 7.705420 14.20541 
1 1 1   12   31    2 o   52.199   4.5496   24.983   3.9567   33.963   8.9145   22.780   4.4154   57.039   7.8144   47.359   4.6616 9.679195 9.099207 
1 1 1   12   31    3 f   43.815   6.7614   13.861   3.8384   33.399   12.642   11.877   4.0286   54.142   11.993   33.487   6.2475 20.65428 13.52272 
1 1 1   12   31    4 o   37.756   6.9697   16.411   3.8855   11.574   12.182   16.959   4.0997   34.705   13.003   40.806   5.0234 -6.100788 13.93934 
1 1 1   12   31    5 o   39.251   6.0138   16.492   3.7340   16.368   8.7170   16.520   4.1323   38.241   10.878   40.261   5.1319 -2.019753 12.02765 
1 1 1   12   31    6 o   30.491   6.9288   9.4318   4.4511   10.862   8.3973   8.8730   5.2492   32.225   10.925   28.758   8.5254 3.467224 13.85763 
1 1 1   12   31    7 o   42.164   5.4731   16.752   3.6522   22.887   8.4941   15.361   4.0453   45.530   9.6250   38.799   5.2131 6.730621 10.94610 
1 1 1   12   31    8 o   92.885   3.1873   89.103   5.2683   84.503   9.9386   90.900   6.2130   90.837   5.4706   94.933   3.2723 -4.095947 6.374575 
1 1 1   12   31    9 o   84.834   3.2532   74.283   4.2755   71.810   9.8385   74.859   4.7471   83.441   5.8955   86.227   2.7527 -2.785667 6.506452 
1 1 1   12   31   10 o   53.546   6.8638   43.974   4.0066   17.649   12.591   46.939   4.2263   38.905   13.373   68.187   3.0990 -29.28191 13.72755 
1 1 1   12   31   11 f   34.192   5.9235   13.763   3.2397   10.137   8.3830   14.399   3.5126   30.872   10.883   37.512   4.6819 -6.639612 11.84700 
1 1 1   12   31   12 f   32.897   6.0256   13.116   3.7289   7.8415   8.2177   14.483   4.1845   28.412   10.673   37.382   5.5969 -8.970089 12.05124 
1 1 1   12   31   13 o   97.296   2.7932   96.240   4.4098   97.378   9.6582   95.940   4.9566   97.069   4.9750   97.524   2.5412 -0.4554749 5.586408 
1 1 1   12   31   14 o   58.074   3.9561   34.487   3.8552   36.975   8.1388   33.767   4.3775   58.676   6.9355   57.472   3.8084 1.203854 7.912273 
1 1 1   12   31   15 o   28.410   6.1637   7.8090   3.1243   12.161   7.5049   6.8967   3.4362   31.910   10.325   24.910   6.7356 7.000137 12.32743 
1 1 1   12   31   16 o   36.690   5.6576   16.278   3.2052   13.518   7.7040   16.856   3.5247   33.038   10.438   40.343   4.3684 -7.305122 11.31513 
1 1 1   12   31   17 o   37.281   5.3861   14.644   2.8794   17.452   7.5604   14.167   3.1141   37.567   9.9161   36.996   4.2086 0.5706329 10.77228 
1 1 1   12   31   18 o   42.002   5.4858   24.259   3.4738   13.896   7.4939   27.095   3.9205   32.812   10.282   51.191   3.8293 -18.37917 10.97165 
1 1 1   12   31   19 o   47.908   3.3175   0.0000   0.0000  ?   ?    23.576   3.1787  ?   ?    47.908   3.3175      ?      ? 
1 1 1   12   31   20 o   32.750   5.5787   14.462   3.2098   9.0318   7.4520   15.699   3.5566   26.980   10.158   38.521   4.6165 -11.54125 11.15749 
1 1 1   12   31   21 o   33.457   5.5241   11.765   2.7520   16.678   7.3725   10.970   2.9664   34.853   10.033   32.060   4.6263 2.792923 11.04824 
1 1 1   12   31   22 o   14.516   4.7078  -0.6497   2.6846 -10.3351   7.3383   0.8469   2.8845   14.860   7.2829   14.171   5.9675 0.6883392 9.415511 
1 1 1   12   31   23 o   24.581   5.5492   8.4774   3.5478   0.5565   7.2220   10.997   4.0731   19.107   8.6803   30.054   6.9156 -10.94692 11.09830 
1 1 1   12   31   24 o   19.561   5.5709   3.9723   2.8984   2.5973   7.1879   4.2392   3.1673   20.052   8.9079   19.070   6.6926 0.9814396 11.14182 
1 1 1   12   32    0 o   27.439   10.516   12.031   7.9770   12.092   11.037   11.964   11.542   27.477   14.758   27.402   14.983 0.000000 0.000000 
1 1 1   12   32    1 o   87.660   3.7477   78.392   6.5594   81.923   9.6226   75.327   8.9650   89.470   5.3775   85.849   5.2213 3.620766 7.495358 
1 1 1   12   32    2 o   51.857   4.5218   24.708   3.8004   33.435   8.8849   22.754   4.2044   56.397   7.8771   47.317   4.4428 9.079777 9.043609 
1 1 1   12   32    3 o   50.613   5.6343   29.448   4.7817   22.846   8.8505   32.169   5.6825   45.118   10.067   56.107   5.0640 -10.98938 11.26868 
1 1 1   12   32    4 o   75.244   3.2519   51.921   4.0478   68.460   9.1709   47.920   4.5109   81.594   5.6198   68.894   3.2738 12.70004 6.503861 
1 1 1   12   32    5 o   58.761   4.0167   34.337   4.0262   38.044   8.3966   33.230   4.5880   60.310   6.9612   57.211   4.0098 3.099514 8.033463 
1 1 1   12   32    6 o   52.657   4.5477   27.362   4.3638   32.640   8.3353   25.370   5.1218   55.597   7.4962   49.716   5.1510 5.880558 9.095406 
1 1 1   12   32    7 o   30.257   5.7797   11.423   3.4561   3.2904   8.2956   13.132   3.8018   24.798   10.261   35.717   5.3221 -10.91927 11.55931 
1 1 1   12   32    8 o   39.001   6.5638   22.060   4.3828   4.4289   12.175   24.685   4.6978   28.925   12.224   49.077   4.7861 -20.15200 13.12755 
1 1 1   12   32    9 o   38.676   6.8094   18.376   3.4602   12.751   12.137   18.873   3.6100   34.350   12.956   43.003   4.1974 -8.653469 13.61881 
1 1 1   12   32   10 o   65.928   3.8712   48.777   3.7173   39.710   8.7586   50.769   4.1054   60.991   7.1802   70.864   2.8966 -9.872692 7.742477 
1 1 1   12   32   11 o   43.223   5.6565   24.745   3.3139   15.045   8.2679   26.601   3.6172   35.339   10.745   51.107   3.5389 -15.76851 11.31303 
1 1 1   12   32   12 o   47.269   5.2051   24.264   4.1430   25.018   8.1876   24.005   4.8033   46.487   9.1318   48.052   4.9980 -1.565353 10.41011 
1 1 1   12   32   13 o   51.185   4.3321   27.104   3.1689   28.914   8.1649   26.783   3.4384   51.100   7.9891   51.270   3.3532 -0.1697044 8.664281 
1 1 1   12   32   14 o   20.253   5.9128   2.8391   3.3059   0.7117   7.8143   3.3029   3.6485   21.488   9.4434   19.019   7.1179 2.468863 11.82555 
1 1 1   12   32   15 o   27.168   5.5409   8.6722   2.6057   5.4743   7.7353   9.0816   2.7675   24.836   10.040   29.500   4.6906 -4.663921 11.08187 
1 1 1   12   32   16 o   55.241   4.0997   34.258   3.1782   30.561   7.9416   34.963   3.4680   51.934   7.6458   58.548   2.9617 -6.613457 8.199430 
1 1 1   12   32   17 o   27.551   6.1430   6.6264   2.7945   14.484   7.7592   5.4553   2.9956   33.136   10.476   21.966   6.4188 11.17000 12.28591 
1 1 1   12   32   18 o   35.636   5.0047   18.983   2.8528   7.3538   6.3428   21.932   3.1941   25.159   9.3912   46.113   3.4633 -20.95401 10.00945 
1 1 1   12   32   19 o   54.884   5.6819   29.393   3.2673   45.076   12.073   28.153   3.3939   57.525   10.890   52.243   3.2482 5.282448 11.36376 
1 1 1   12   32   20 o   20.716   5.5678   4.6459   2.7480   1.2060   7.6247   5.1594   2.9460   20.350   9.1023   21.082   6.4149 -0.7315788 11.13564 
1 1 1   12   32   21 o   37.919   5.5687   18.793   2.9234   15.916   7.8014   19.264   3.1532   32.947   10.513   42.891   3.6758 -9.944572 11.13738 
1 1 1   12   32   22 o   18.691   5.6835   1.9327   2.7817   5.4247   7.4830   1.3728   2.9964   22.522   9.5537   14.860   6.1592 7.661289 11.36702 
1 1 1   12   32   23 o   19.511   5.8015   1.8197   2.5049   10.402   7.6340   0.7842   2.6517   25.675   10.120   13.346   5.6752 12.32973 11.60300 
1 1 1   12   33    0 o   33.947   10.719   18.034   7.7508   14.995   10.455   21.742   11.549   30.227   14.769   37.668   15.539 0.000000 0.000000 
1 1 1   12   33    1 o   55.360   5.2426   32.467   5.8016   33.381   8.3722   31.624   8.0469   56.087   7.4636   54.633   7.3645 1.454216 10.48529 
1 1 1   12   33    2 o   67.509   3.2785   34.331   3.4028   69.219   9.1270   28.699   3.6672   81.797   5.5791   53.222   3.4452 28.57538 6.557095 
1 1 1   12   33    3 o   27.810   6.6667   8.2012   4.1526   7.1166   8.1120   8.5863   4.8339   27.707   10.550   27.913   8.1530 -0.2062321 13.33332 
1 1 1   12   33    4 o   74.611   3.2427   52.690   4.2961   66.819   8.6823   48.109   4.9438   80.380   5.4008   68.842   3.5907 11.53754 6.485488 
1 1 1   12   33    5 o   69.806   3.3439   48.976   3.8687   52.079   8.3240   48.121   4.3693   70.668   5.8895   68.943   3.1688 1.725281 6.687850 
1 1 1   12   33    6 o   25.463   6.4244   6.7735   4.0889   3.2389   7.7592   8.1324   4.8112   23.854   9.9005   27.073   8.1898 -3.219152 12.84886 
1 1 1   12   33    7 o   42.393   5.4606   20.368   3.4719   18.788   8.0070   20.734   3.8530   39.838   10.045   44.948   4.2860 -5.110367 10.92120 
1 1 1   12   33    8 o   31.444   5.4858   12.986   3.8436   2.3746   7.2120   17.196   4.5425   22.380   9.4306   40.508   5.6069 -18.12802 10.97152 
1 1 1   12   33    9 o   55.901   3.8801   34.742   3.4179   29.292   7.3502   36.246   3.8606   52.094   7.0548   59.709   3.2329 -7.615044 7.760223 
1 1 1   12   33   10 o   33.063   5.9594   11.842   3.1030   12.921   8.2316   11.663   3.3502   32.665   10.816   33.461   5.0061 -0.7960320 11.91874 
1 1 1   12   33   11 o   27.792   6.3397   6.0939   2.9809   14.978   8.2059   4.7433   3.1995   34.614   10.742   20.970   6.7369 13.64395 12.67945 
1 1 1   12   33   12 o   22.678   5.7466   5.3609   2.6987   2.2652   7.9139   5.7683   2.8708   22.568   9.7067   22.788   6.1541 -0.2204685 11.49318 
1 1 1   12   33   13 o   28.069   5.8215   9.4175   2.9018   6.8624   7.9806   9.8068   3.1150   26.087   10.327   30.051   5.3770 -3.964209 11.64298 
1 1 1   12   33   14 f   30.068   6.8540   8.4103   2.7740   15.462   11.395   7.9661   2.8600   33.262   12.551   26.873   5.5109 6.388857 13.70790 
1 1 1   12   33   15 o   22.025   5.8422   5.3896   3.2528 -11.1266   11.606   6.7975   3.3886   19.725   9.5456   24.325   6.7383 -4.600183 11.68436 
1 1 1   12   33   16 o   38.566   5.5337   15.566   2.9562   20.508   8.1477   14.817   3.1723   39.499   10.233   37.633   4.2148 1.865917 11.06739 
1 1 1   12   33   17 o   32.278   5.0738   16.775   2.9444   2.5623   7.7335   19.184   3.1842   21.610   9.4463   42.947   3.7072 -21.33727 10.14769 
1 1 1   12   33   18 o   32.388   6.1310   14.685   3.0566   9.1315   11.050   15.145   3.1807   26.918   11.520   37.859   4.2008 -10.94074 12.26198 
1 1 1   12   33   19 o   42.609   5.5120   25.847   3.0350   16.287   7.8910   27.507   3.2879   33.624   10.553   51.594   3.1864 -17.96958 11.02402 
1 1 1   12   33   20 o   23.783   6.1178   4.9289   2.7397   12.984   7.6777   3.7535   2.9328   29.259   10.405   18.308   6.4385 10.95041 12.23555 
1 1 1   12   33   21 o   24.015   5.6070   7.4974   2.7758   5.3058   7.6000   7.8347   2.9817   22.228   9.5346   25.803   5.9031 -3.575674 11.21407 
1 1 1   12   34    0 o   19.866   8.8375   4.0466   7.2793   6.5545   10.001   1.2214   10.615   21.428   12.965   18.304   12.013 0.000000 0.000000 
1 1 1   12   34    1 o   33.525   7.1072   13.370   5.1657   11.745   7.3023   14.997   7.3085   31.587   10.181   35.462   9.9198 -3.875435 14.21440 
1 1 1   12   34    2 o   25.126   6.8582   5.6816   5.0382   2.4953   7.6077   8.1706   6.7240   22.851   9.6602   27.401   9.7376 -4.549879 13.71641 
1 1 1   12   34    3 o   41.415   5.4669   19.699   3.4399   17.887   7.8240   20.133   3.8299   38.611   10.040   44.219   4.3306 -5.608006 10.93379 
1 1 1   12   34    4 o   47.034   4.8620   22.927   3.5024   25.964   8.0394   22.215   3.8910   47.584   8.7772   46.485   4.1853 1.098801 9.723954 
1 1 1   12   34    5 o   35.754   5.8512   13.258   3.4633   16.734   7.8797   12.426   3.8557   37.129   10.271   34.379   5.6076 2.749981 11.70248 
1 1 1   12   34    6 o   82.743   3.1517   69.006   4.3962   74.091   9.2496   67.522   4.9966   83.957   5.5085   81.530   3.0643 2.427452 6.303469 
1 1 1   12   34    7 o   46.735   5.3392   28.389   3.5041   18.057   7.8310   30.975   3.9182   38.434   10.068   55.035   3.5597 -16.60102 10.67846 
1 1 1   12   34    8 o   65.670   4.7628   43.563   4.3447   51.700   11.817   42.291   4.6719   67.114   8.8039   64.227   3.6370 2.887131 9.525533 
1 1 1   12   34    9 o   38.674   5.5435   15.300   3.1708   19.892   8.0753   14.463   3.4477   40.089   10.075   37.259   4.6266 2.829498 11.08694 
1 1 1   12   34   10 o   19.485   5.8133   2.1699   2.9966   1.7001   7.8193   2.2507   3.2444   21.999   9.5574   16.970   6.6208 5.028950 11.62660 
1 1 1   12   34   11 o   28.725   5.7778   9.9016   2.9919   7.4618   7.9302   10.307   3.2306   26.279   10.329   31.171   5.1821 -4.892035 11.55562 
1 1 1   12   34   12 o   39.326   5.6653   19.304   3.0361   16.184   8.1705   19.803   3.2702   34.881   10.697   43.771   3.7356 -8.890171 11.33061 
1 1 1   12   34   13 o   43.670   4.8869   17.933   2.9562   27.473   8.1690   16.495   3.1711   47.505   8.9265   39.835   3.9804 7.670349 9.773739 
1 1 1   12   34   14 o   37.110   5.8007   16.745   3.1987   15.931   8.1929   16.891   3.4744   34.112   10.763   40.109   4.3312 -5.997028 11.60135 
1 1 1   12   34   15 o   19.615   5.6552   3.3124   2.8232   1.2581   7.7427   3.6274   3.0320   20.735   9.2262   18.495   6.5422 2.240602 11.31036 
1 1 1   12   34   16 o   29.345   5.4602   11.778   2.9202   6.6648   7.6237   12.657   3.1614   24.260   9.9085   34.430   4.5909 -10.17016 10.92041 
1 1 1   12   34   17 o   25.767   4.6778   10.143   2.7700  -4.5076   7.7375   12.296   2.9666   17.507   8.2780   34.027   4.3592 -16.52016 9.355659 
1 1 1   12   34   18 o   22.524   6.0874   5.8794   2.9334   1.6038   11.107   6.2000   3.0414   22.282   10.351   22.766   6.4091 -0.4843521 12.17476 
1 1 1   12   34   19 o   17.613   5.5290   1.1258   2.6508   3.8547   7.6285   0.7510   2.8270   21.439   9.3767   13.788   5.8614 7.650536 11.05797 
1 1 1   12   35    0 o   59.637   7.1804   40.819   7.8333   35.791   10.743   46.527   11.446   54.365   11.179   64.910   9.0141 0.000000 0.000000 
1 1 1   12   35    1 o   46.976   5.5622   24.256   5.0389   30.868   7.8519   19.627   6.5703   52.806   7.4346   41.145   8.2752 11.66094 11.12437 
1 1 1   12   35    2 o   62.073   5.3505   43.816   6.3594   47.704   8.2045   37.965   10.065   66.660   6.1540   57.486   8.7545 9.174152 10.70107 
1 1 1   12   35    3 o   21.353   5.9909   3.4592   2.9739   4.9033   7.6211   3.1997   3.2300   24.315   9.9149   18.391   6.7276 5.924896 11.98189 
1 1 1   12   35    4 o   25.918   6.3059   5.6696   3.1802   12.257   7.7061   4.3174   3.4913   31.477   10.465   20.359   7.0378 11.11749 12.61179 
1 1 1   12   35    5 o   26.050   6.2772   6.8604   3.2964   9.5641   7.5814   6.2301   3.6605   28.560   10.321   23.540   7.1482 5.020519 12.55447 
1 1 1   12   35    6 o   29.704   6.0140   10.175   3.2001   10.182   7.7123   10.174   3.5172   29.070   10.419   30.339   6.0101 -1.269539 12.02809 
1 1 1   12   35    7 o   28.988   6.9499   7.9118   3.2612   14.490   10.660   7.2325   3.4255   32.777   12.187   25.198   6.6854 7.578621 13.89984 
1 1 1   12   35    8 o   33.809   6.1602   13.121   3.6269   15.380   7.9601   12.529   4.0744   34.186   10.574   33.432   6.3238 0.7544594 12.32034 
1 1 1   12   35    9 o   25.766   6.3449   6.2215   3.0995   11.430   8.0597   5.3176   3.3577   29.805   10.654   21.726   6.8936 8.079004 12.68978 
1 1 1   12   35   10 o   22.655   6.1986   2.4720   2.9503   11.959   8.0741   1.0103   3.1694   30.220   10.677   15.089   6.2992 15.13070 12.39712 
1 1 1   12   35   11 o   35.415   5.8428   15.818   3.1621   13.476   8.2819   16.218   3.4213   31.523   10.845   39.307   4.3520 -7.784557 11.68562 
1 1 1   12   35   12 o   27.298   6.2310   7.9235   2.9923   11.670   8.1834   7.3452   3.2149   29.373   10.712   25.223   6.3682 4.150152 12.46192 
1 1 1   12   35   13 f   32.416   6.0471   10.087   3.1090   19.953   8.0026   8.3335   3.3740   38.075   10.272   26.757   6.3847 11.31737 12.09430 
1 1 1   12   35   14 o   16.386   4.8589   1.2907   2.8348 -12.2857   7.5564   3.5143   3.0581   14.542   7.1713   18.230   6.5581 -3.688339 9.717826 
1 1 1   12   35   15 o   45.023   5.2710   24.737   3.1069   22.835   8.0966   25.065   3.3644   40.923   9.9704   49.123   3.4245 -8.200699 10.54207 
1 1 1   12   35   16 o   27.203   6.4343   9.0439   3.0153   10.602   11.031   8.9181   3.1347   26.686   11.468   27.719   5.8377 -1.032156 12.86863 
1 1 1   12   35   17 o   37.885   7.1086   15.528   3.6743   29.805   12.156   14.093   3.8546   40.198   13.144   35.571   5.4182 4.627060 14.21729 
1 1 1   12   35   18 o   18.765   5.6333   2.6219   2.7894   5.8567   7.2109   2.0526   3.0249   21.977   9.3524   15.553   6.2823 6.423302 11.26654 
1 1 1   12   36    0 o   28.626   8.6766   9.0937   5.8762   25.994   10.602   1.6006   7.0597   41.821   14.186   15.432   9.9951 0.000000 0.000000 
1 1 1   12   36    1 o   39.678   7.5202   20.971   6.0162   21.714   7.5759   19.702   9.8989   41.902   9.2858   37.454   11.831 4.448128 15.04031 
1 1 1   12   36    2 o   27.274   6.6854   7.3862   5.0285   15.677   7.4599   0.4823   6.8074   34.777   10.119   19.770   8.7401 15.00686 13.37075 
1 1 1   12   36    3 o   36.627   6.3027   17.219   4.8982   10.530   7.4898   22.218   6.4748   28.905   10.277   44.350   7.2997 -15.44503 12.60539 
1 1 1   12   36    4 o   37.720   5.3582   14.251   2.8348   20.085   7.7756   13.357   3.0443   39.680   9.8349   35.761   4.2565 3.919594 10.71648 
1 1 1   12   36    5 o   32.317   5.8741   12.627   3.3156   11.671   7.7761   12.840   3.6654   29.986   10.490   34.648   5.2896 -4.661964 11.74812 
1 1 1   12   36    6 o   44.938   6.5307   23.361   3.3739   26.729   11.370   23.035   3.5330   42.712   12.513   47.164   3.7455 -4.452038 13.06132 
1 1 1   12   36    7 o   27.104   6.4160   6.0640   3.0979   15.783   8.2731   4.4791   3.3409   33.981   10.825   20.226   6.8909 13.75551 12.83195 
1 1 1   12   36    8 o   26.044   6.4590   7.4702   3.5434   10.118   8.0508   6.8342   3.9462   28.026   10.557   24.062   7.4453 3.963762 12.91805 
1 1 1   12   36    9 o   33.229   5.8458   12.559   3.0311   15.000   7.9535   12.144   3.2785   32.762   10.632   33.697   4.8646 -0.9358482 11.69158 
1 1 1   12   36   10 o   19.214   5.7983   2.1914   2.9268   4.0326   7.8113   1.8907   3.1568   22.446   9.6486   15.982   6.4333 6.464217 11.59665 
1 1 1   12   36   11 o   35.800   5.7987   15.769   3.1383   15.890   8.0909   15.747   3.4048   33.114   10.721   38.485   4.4236 -5.370373 11.59748 
1 1 1   12   36   12 f   35.617   5.6518   14.076   2.9557   18.023   7.8476   13.424   3.1906   35.742   10.371   35.492   4.4948 0.2501144 11.30354 
1 1 1   12   36   13 o   33.561   5.8675   10.095   2.9246   23.056   8.1397   8.1733   3.1339   40.630   10.058   26.492   6.0459 14.13794 11.73501 
1 1 1   12   36   14 o   20.070   5.7491   3.9356   2.8870   3.5403   7.7610   3.9991   3.1102   21.343   9.3953   18.797   6.6285 2.545372 11.49816 
1 1 1   12   36   15 o   50.705   4.9026   31.027   3.2392   29.293   8.3191   31.337   3.5168   46.538   9.2667   54.871   3.2046 -8.333870 9.805179 
1 1 1   12   36   16 o   42.521   5.0390   27.684   3.0953   13.578   6.4434   31.915   3.5292   29.860   9.5572   55.182   3.1978 -25.32176 10.07801 
1 1 1   12   37    0 o   12.885   9.2784 -10.7493   10.398 -10.7493   10.398  ?   ?    12.885   9.2784  ?   ?  0.000000 0.000000 
1 1 1   12   37    1 o   28.525   7.6501   10.886   5.9399   9.1955   10.558   11.669   7.1850   27.492   11.488   29.558   10.105 -2.065798 15.30019 
1 1 1   12   37    2 o   51.920   4.9406   30.672   5.1148   32.109   7.5887   29.476   6.9237   52.851   7.1793   50.990   6.7893 1.861141 9.881179 
1 1 1   12   37    3 o   29.116   6.3185   10.715   4.7727   2.3729   7.1128   17.548   6.4370   20.922   9.1027   37.310   8.7655 -16.38836 12.63697 
1 1 1   12   37    4 o   58.416   4.4560   38.583   5.1159   35.476   7.7397   40.994   6.8175   55.619   6.9578   61.213   5.5687 -5.594093 8.911924 
1 1 1   12   37    5 o   40.469   6.6281   24.969   5.4433   12.629   10.302   29.749   6.4114   29.416   11.705   51.522   6.2221 -22.10520 13.25615 
1 1 1   12   37    6 o   34.847   6.6231   16.527   4.7484   14.098   7.6294   18.063   6.0665   31.545   10.413   38.149   8.1871 -6.603687 13.24630 
1 1 1   12   37    7 o   19.301   6.0755   1.0717   4.5817   0.3525   7.7278   1.4616   5.6895   19.940   9.0298   18.663   8.1307 1.277330 12.15090 
1 1 1   12   37    8 o   38.317   6.1827   19.465   4.6254   15.618   7.6907   21.645   5.7895   33.126   10.423   43.508   6.6534 -10.38199 12.36548 
1 1 1   12   37    9 o   20.522   5.9820   3.1853   4.3649  -3.9414   7.6273   6.6559   5.3227   17.594   8.2856   23.451   8.6306 -5.857382 11.96405 
1 1 1   12   37   10 o   20.030   5.9461   3.0350   4.3188  -3.1002   7.6079   5.9523   5.2460   17.728   8.3274   22.332   8.4898 -4.603632 11.89213 
1 1 1   12   37   11 o   25.894   6.1394   5.1689   2.6290   17.262   7.8906   3.6588   2.7883   33.708   10.548   18.081   6.2856 15.62718 12.27875 
1 1 1   12   37   12 o   18.755   5.7138   2.5893   3.2541   1.2385   7.9256   2.8632   3.5688   20.046   9.1031   17.463   6.9081 2.582672 11.42754 
1 1 1   12   37   13 o   26.938   5.9390   9.4262   2.9720   10.223   8.0470   9.3004   3.1981   25.798   10.318   28.078   5.8839 -2.279892 11.87799 
1 1 1   12   38    0 o   14.842   7.2777  -5.2195   7.0882   3.1538   10.359 -12.5910   9.7198   17.916   11.800   11.768   8.5216 0.000000 0.000000 
1 1 1   12   38    1 o   22.299   6.8242   3.7547   5.7753  -2.6576   10.398   6.6157   6.9452   20.700   9.7267   23.899   9.5745 -3.198835 13.64844 
1 1 1   12   38    2 o   22.137   6.8057   3.8520   5.4526   0.4467   10.378   5.1504   6.4083   21.967   10.128   22.308   9.0933 -0.3410835 13.61146 
1 1 1   12   38    3 o   20.621   6.2076   3.2370   4.5046   2.3186   6.4328   4.1207   6.3099   19.948   8.6675   21.294   8.8888 -1.346039 12.41516 
1 1 1   12   38    4 o   26.250   7.1151   4.7550   5.1574   20.143   9.9053  -0.9684   6.0409   35.273   11.865   17.226   7.8558 18.04664 14.23013 
1 1 1   12   38    5 f   25.626   6.5873   8.8779   4.6227   4.9410   7.2595   11.563   5.9954   22.229   9.4188   29.023   9.2119 -6.794018 13.17469 
1 1 1   12   38    6 o   29.298   6.9007   12.197   4.6581   13.486   7.4336   11.364   5.9770   30.000   10.279   28.595   9.2101 1.404421 13.80143 
1 1 1   12   38    7 o   20.225   6.2145   2.4694   4.5427   5.9294   7.4761   0.4442   5.7197   22.887   9.6209   17.563   7.8690 5.323860 12.42908 
1 1 1   12   38    8 o   26.295   6.5318   9.7926   4.4673   6.1816   7.5262   11.757   5.5508   23.105   9.6801   29.485   8.7723 -6.379625 13.06360 
1 1 1   12   38    9 o   28.436   6.5831   11.987   4.4984   8.7087   7.6680   13.707   5.5547   24.924   10.029   31.949   8.5302 -7.024466 13.16615 
1 1 1   12   38   10 o   20.469   6.0132   4.1775   4.0342   7.1590   6.2638   2.0643   5.2735   22.989   9.1337   17.950   7.8238 5.039248 12.02648 
1 1 1   12   39    0 o   15.102   7.3090  -0.9035   6.7622  -3.4940   10.097   1.2035   9.1059   14.414   10.067   15.789   10.599 0.000000 0.000000 
1 1 1   12   39    1 o   28.047   6.8043   11.439   4.8742   7.2912   7.0968   15.142   6.7062   23.702   9.6024   32.392   9.6431 -8.689997 13.60868 
1 1 1   12   39    2 o   22.677   6.2947   5.7770   4.5156   10.352   6.3052   0.9595   6.4701   26.842   9.4405   18.512   8.3289 8.330845 12.58946 
1 1 1   12   39    3 o   26.392   9.4734   0.0000   0.0000  ?   ?    10.086   6.3782  ?   ?    26.392   9.4734      ?      ? 
1 1 1   12   39    4 o   30.642   6.8453   15.213   5.0955   9.7518   9.2658   17.580   6.1009   25.261   10.669   36.022   8.5791 -10.76145 13.69054 
1 1 1   12   39    5 o   22.982   6.5168   7.2047   4.5296   7.3001   6.9996   7.1359   5.9414   23.084   9.4722   22.879   8.9527 0.2046566 13.03354 
1 1 1   13    0    0 -   95.729   3.1743   92.259   6.0476   94.576   8.5816   89.972   8.5240   96.937   4.4464   94.520   4.5313 0.000000 0.000000 
1 1 1   13    0    1 o  311.696   4.8187  973.738   30.007  976.221   42.553  971.281   42.321  312.091   6.8246  311.301   6.8047 0.000000 0.000000 
1 1 1   13    0    2 o  400.785   6.1441  1610.73   49.198  1611.14   69.614  1610.32   69.538  400.835   8.6928  400.734   8.6854 0.000000 0.000000 
1 1 1   13    0    3 o  762.368   11.620  5847.48  176.974  5796.88  248.122  5899.87  252.493  759.027   16.362  765.708   16.505 0.000000 0.000000 
1 1 1   13    0    4 o  232.215   3.6760  540.275   17.052  542.554   24.290  538.060   23.944  232.696   5.2252  231.734   5.1719 0.000000 0.000000 
1 1 1   13    0    5 o  231.577   3.6652  536.681   16.940  551.043   24.627  523.784   23.338  234.512   5.2566  228.642   5.1093 0.000000 0.000000 
1 1 1   13    0    6 o  124.460   3.0026  156.542   7.0974  159.020   8.8238  152.000   11.945  125.944   3.5091  122.976   4.8733 0.000000 0.000000 
1 1 1   13    0    7 o  559.060   10.482  3141.00  110.131  3136.24  134.658  3150.63  191.391  558.959   12.058  559.161   17.150 0.000000 0.000000 
1 1 1   13    0    8 o  199.439   3.9711  400.129   14.967  395.187   25.617  402.690   18.442  198.403   6.4709  200.475   4.6049 0.000000 0.000000 
1 1 1   13    0    9 o  697.929   13.051  4933.44  172.542  4842.64  293.385  4981.45  213.335  692.048   21.241  703.810   15.171 0.000000 0.000000 
1 1 1   13    0   10 o  411.856   6.3259  1700.42   52.034  1725.07   74.794  1677.30   72.436  414.741   9.0265  408.971   8.8652 0.000000 0.000000 
1 1 1   13    0   11 o  112.306   2.5742  126.645   5.7631  124.144   8.2839  128.992   8.0229  111.217   3.7334  113.395   3.5452 0.000000 0.000000 
1 1 1   13    0   12 o   82.378   2.7257   68.382   4.4507   67.710   6.5851   68.947   6.0389   81.975   4.0374   82.780   3.6630 0.000000 0.000000 
1 1 1   13    0   13 o  356.021   5.4956  1271.23   39.089  1269.12   55.314  1273.34   55.247  355.723   7.7832  356.318   7.7607 0.000000 0.000000 
1 1 1   13    0   14 o   79.925   2.7551   64.758   4.3514   59.834   6.3725   69.061   5.9561   76.997   4.1638   82.852   3.6092 0.000000 0.000000 
1 1 1   13    0   15 o  456.249   6.9973  2090.58   63.760  2056.03   88.732  2127.45   91.683  452.366   9.8178  460.132   9.9730 0.000000 0.000000 
1 1 1   13    0   16 o  117.675   2.9611  139.221   6.8533  139.873   8.9899  138.316   10.589  118.050   3.8164  117.299   4.5285 0.000000 0.000000 
1 1 1   13    0   17 o  131.939   3.3223  172.552   8.1608  168.474   9.8501  181.479   14.573  129.587   3.8078  134.292   5.4454 0.000000 0.000000 
1 1 1   13    0   18 o  105.927   2.4300  112.976   5.1129  108.511   7.5074  116.838   6.9827  103.941   3.6210  107.913   3.2418 0.000000 0.000000 
1 1 1   13    0   19 o  160.152   3.8496  257.907   12.290  257.575   17.713  258.215   17.067  160.036   5.5487  160.269   5.3376 0.000000 0.000000 
1 1 1   13    0   20 o   74.252   2.5240   55.808   3.6877   53.863   5.5942   57.302   4.9041   73.048   3.8518   75.457   3.2628 0.000000 0.000000 
1 1 1   13    0   21 o   64.818   2.7351   42.432   3.4330   42.891   5.5041   42.140   4.3920   65.022   4.2701   64.613   3.4189 0.000000 0.000000 
1 1 1   13    0   22 o  152.805   3.4421  233.587   9.5182  237.432   17.745  232.034   11.278  153.518   5.7975  152.092   3.7125 0.000000 0.000000 
1 1 1   13    0   23 o  201.092   3.3035  406.010   13.269  399.018   18.771  412.993   18.758  199.352   4.7139  202.833   4.6295 0.000000 0.000000 
1 1 1   13    0   24 o  147.042   3.2176  216.379   9.0745  213.762   11.330  221.062   15.155  145.912   3.8886  148.173   5.1275 0.000000 0.000000 
1 1 1   13    0   25 o  168.833   2.9158  286.284   9.8310  282.477   13.973  290.015   13.834  167.712   4.1715  169.955   4.0752 0.000000 0.000000 
1 1 1   13    0   26 f   36.958   4.9968   14.195   3.1786   21.385   5.2897   10.131   3.9767   44.947   6.0557   28.969   7.9500 0.000000 0.000000 
1 1 1   13    0   27 o  117.351   3.0014  136.522   6.3889  143.879   11.952  133.579   7.5597  119.374   5.0252  115.329   3.2833 0.000000 0.000000 
1 1 1   13    0   28 o   65.522   2.8886   42.268   3.6685   49.544   6.0160   37.961   4.6286   69.867   4.3399   61.178   3.8135 0.000000 0.000000 
1 1 1   13    0   29 o   98.862   2.5299   99.267   4.9416   89.413   7.2470  107.830   6.7557   94.163   3.8622  103.561   3.2689 0.000000 0.000000 
1 1 1   13    0   30 o   25.791   6.7135   8.8899   3.1301   9.6459   5.0716   8.4247   3.9782   26.330   10.186   25.253   8.7487 0.000000 0.000000 
1 1 1   13    0   31 o  168.236   4.2816  285.476   14.386  285.476   14.386  ?   ?   168.236   4.2816  ?   ?  0.000000 0.000000 
1 1 1   13    0   32 o   17.287   6.3110   4.5841   2.9437   2.2157   5.1102   5.7603   3.6013   14.837   9.1164   19.736   8.7295 0.000000 0.000000 
1 1 1   13    0   33 o   64.072   3.5219   42.300   3.8531   42.524   7.6671   42.224   4.4568   63.670   6.1255   64.474   3.4776 0.000000 0.000000 
1 1 1   13    0   34 o   36.619   7.0805   18.230   3.4858   15.078   8.4793   18.870   3.8238   30.875   13.390   42.364   4.6087 0.000000 0.000000 
1 1 1   13    0   35 o   26.460   7.6431   9.0270   3.2484   12.975   7.9869   8.2445   3.5558   27.906   12.980   25.014   8.0741 0.000000 0.000000 
1 1 1   13    0   36 o   20.721   7.8221   7.4240   4.4815   5.3811   7.5329   8.5432   5.5755   18.743   11.299   22.700   10.820 0.000000 0.000000 
1 1 1   13    0   37 o   10.845   7.8528 -11.0755   8.1659 -11.0755   8.1659  ?   ?    10.845   7.8528  ?   ?  0.000000 0.000000 
1 1 1   13    0   38 o   18.455   11.532   5.4246   8.4793   5.4246   8.4793  ?   ?    18.455   11.532  ?   ?  0.000000 0.000000 
1 1 1   13    1    0 o  126.370   2.3924  160.088   6.0363  161.979   8.5075  158.170   8.5661  127.126   3.3512  125.613   3.4153 0.000000 0.000000 
1 1 1   13    1    1 o  148.747   1.8357  221.168   5.4586  216.717   7.5843  225.951   7.8625  147.196   2.5763  150.298   2.6156 -3.102585 3.671330 
1 1 1   13    1    2 o  176.736   2.0672  312.369   7.3055  316.532   10.457  308.399   10.211  177.886   2.9392  175.586   2.9076 2.299637 4.134390 
1 1 1   13    1    3 o  408.168   4.4101  1668.33   36.001  1670.59   50.998  1666.08   50.829  408.443   6.2430  407.892   6.2307 0.5509949 8.820215 
1 1 1   13    1    4 o  161.498   1.9433  260.228   6.2648  271.125   9.2098  250.843   8.5468  164.636   2.7970  158.360   2.6985 6.275925 3.886557 
1 1 1   13    1    5 o  428.857   5.0119  1841.04   42.500  1833.94   55.992  1850.68   65.280  427.937   6.5421  429.777   7.5946 -1.840820 10.02384 
1 1 1   13    1    6 o   66.542   2.3882   42.805   2.8637   40.993   3.3499   47.725   5.5198   64.019   2.6163   69.065   3.9960 -5.046448 4.776339 
1 1 1   13    1    7 o   72.387   1.9666   52.245   2.8117   53.458   4.3551   51.378   3.6819   73.104   2.9787   71.670   2.5686 1.433548 3.933257 
1 1 1   13    1    8 o  207.332   2.5572  429.915   10.495  431.126   16.043  429.009   13.875  207.580   3.8644  207.083   3.3501 0.4965820 5.114343 
1 1 1   13    1    9 o  268.957   3.2146  723.021   17.095  717.970   22.505  729.912   26.286  267.862   4.2009  270.051   4.8669 -2.188507 6.429160 
1 1 1   13    1   10 o  260.928   3.1285  681.663   16.176  683.887   21.486  678.753   24.576  261.433   4.1093  260.424   4.7185 1.008362 6.257072 
1 1 1   13    1   11 o  435.878   4.7220  1902.93   41.161  1918.27   58.680  1888.07   57.752  437.604   6.7047  434.152   6.6511 3.452393 9.444044 
1 1 1   13    1   12 o  371.535   4.3889  1372.67   31.985  1432.83   50.918  1333.45   41.108  378.156   6.7323  364.914   5.6326 13.24207 8.777847 
1 1 1   13    1   13 o  302.772   3.5914  918.638   21.560  912.214   32.650  923.606   28.709  301.806   5.4091  303.738   4.7259 -1.931610 7.182806 
1 1 1   13    1   14 o  145.585   2.1138  209.350   6.0258  199.524   7.6898  224.984   9.6993  141.222   2.7226  149.949   3.2342 -8.726440 4.227609 
1 1 1   13    1   15 o  266.378   3.4234  710.716   18.238  708.424   25.718  713.035   25.869  265.947   4.8352  266.810   4.8478 -0.8629761 6.846900 
1 1 1   13    1   16 f  274.923   3.2993  757.010   17.952  757.859   27.444  756.376   23.735  275.025   4.9894  274.822   4.3182 0.2022095 6.598515 
1 1 1   13    1   17 o  208.101   2.8035  433.210   11.658  445.042   16.916  422.504   16.090  210.801   4.0123  205.401   3.9166 5.399796 5.606977 
1 1 1   13    1   18 o   90.112   1.7054   80.978   3.0683   86.696   4.4954   75.991   4.1984   93.080   2.4148   87.144   2.4089 5.935806 3.410885 
1 1 1   13    1   19 o   71.545   1.8688   51.112   2.6643   52.627   3.9643   49.864   3.5981   72.507   2.7337   70.583   2.5489 1.924721 3.737622 
1 1 1   13    1   20 o   79.124   1.6809   62.490   2.6554   65.479   3.8983   59.903   3.6269   80.884   2.4098   77.365   2.3440 3.518906 3.361788 
1 1 1   13    1   21 o  198.435   2.3042  394.490   9.1446  397.047   12.980  391.970   12.885  199.073   3.2602  197.797   3.2571 1.276596 4.608449 
1 1 1   13    1   22 o  133.511   2.2956  179.935   6.0802  192.752   8.2888  165.004   8.9460  138.717   2.9877  128.305   3.4862 10.41180 4.591290 
1 1 1   13    1   23 f   50.241   2.2140   25.257   2.2228   26.731   3.2099   23.898   3.0810   51.649   3.1074   48.834   3.1546 2.815430 4.428057 
1 1 1   13    1   24 o   67.541   1.8487   45.674   2.4965   46.582   3.5858   44.819   3.4779   68.191   2.6292   66.890   2.5997 1.301094 3.697474 
1 1 1   13    1   25 o   30.984   3.5997   9.8289   2.1786   9.2137   3.0997   10.429   3.0626   29.776   5.4043   32.193   4.7566 -2.417097 7.199414 
1 1 1   13    1   26 o  169.787   2.2177  289.059   7.4658  289.360   11.329  288.827   9.9264  169.834   3.3352  169.740   2.9240 0.9370422E-01 4.435457 
1 1 1   13    1   27 o  138.654   1.9706  193.206   5.4448  198.660   7.4537  186.966   7.9726  140.775   2.6474  136.532   2.9197 4.242386 3.941215 
1 1 1   13    1   28 o   48.255   2.4459   23.460   2.3497   26.038   3.3227   20.881   3.3233   50.926   3.2622   45.584   3.6453 5.342579 4.891844 
1 1 1   13    1   29 o  136.988   2.0086  188.549   5.4525  186.826   8.2715  189.873   7.2509  136.399   3.0321  137.577   2.6352 -1.178253 4.017232 
1 1 1   13    1   30 o   17.526   4.5442   1.5632   2.2991   4.8777   3.4285  -1.1452   3.0992   21.936   6.9665   13.117   5.8367 8.819185 9.088388 
1 1 1   13    1   31 o   24.849   5.5610   6.1572   2.9922   7.5748   5.0303   5.3809   3.7224   26.834   8.4268   22.863   7.2587 3.971025 11.12206 
1 1 1   13    1   32 o   74.256   1.8315   55.371   2.7168   59.257   3.9334   51.826   3.7569   76.748   2.5626   71.765   2.6175 4.982857 3.663078 
1 1 1   13    1   33 o   34.790   3.1363   12.679   2.1269   10.056   3.1254   14.943   2.9027   31.249   5.0007   38.330   3.7864 -7.081097 6.272516 
1 1 1   13    1   34 o   86.891   1.9719   76.408   3.4248   80.147   4.8982   72.831   4.7903   88.984   2.7523   84.799   2.8245 4.185516 3.943720 
1 1 1   13    1   35 o   20.025   4.7821   4.1776   2.2900   5.0092   3.2884   3.3945   3.1909   21.401   6.8253   18.649   6.6999 2.752089 9.564180 
1 1 1   13    1   36 f   52.546   3.2593   29.207   3.3622   36.041   4.8235   22.748   4.6892   58.834   4.0992   46.259   5.0683 12.57406 6.518570 
1 1 1   13    1   37 o   26.617   7.3134   8.8055   5.6097   11.414   8.2938   6.6056   7.6160   28.807   10.742   24.427   9.9279 4.379913 14.62687 
1 1 1   13    1   38 o   51.925   8.4358   0.0000   0.0000  ?   ?    33.597   8.7606  ?   ?    51.925   8.4358      ?      ? 
1 1 1   13    2    0 o   75.326   2.9977   54.061   3.9879   50.593   4.6088   64.394   7.9549   70.897   3.2652   79.756   5.0282 0.000000 0.000000 
1 1 1   13    2    1 o  478.306   5.9543  2293.61   56.959  2289.81   80.409  2297.44   80.696  477.909   8.4126  478.703   8.4286 -0.7933350 11.90852 
1 1 1   13    2    2 o  425.744   5.3102  1816.24   45.216  1812.31   63.789  1820.20   64.101  425.282   7.4996  426.206   7.5200 -0.9232483 10.62047 
1 1 1   13    2    3 o  392.464   4.5860  1542.66   35.637  1542.06   54.367  1543.10   47.189  392.356   6.9283  392.571   6.0103 -0.2145996 9.171973 
1 1 1   13    2    4 o  322.552   3.7978  1042.77   24.300  1030.81   36.680  1052.12   32.439  320.881   5.7154  324.224   5.0026 -3.342285 7.595561 
1 1 1   13    2    5 o  370.140   4.3360  1370.44   31.727  1363.23   41.755  1380.30   48.801  369.023   5.6575  371.257   6.5724 -2.234741 8.672032 
1 1 1   13    2    6 o  678.912   8.4336  4630.52  114.513  4639.57  162.222  4621.54  161.672  679.571   11.936  678.254   11.918 1.316528 16.86723 
1 1 1   13    2    7 o  210.927   2.9725  442.529   11.694  452.458   20.801  437.941   14.139  212.625   4.8915  209.230   3.3789 3.394760 5.945047 
1 1 1   13    2    8 f  190.957   2.2238  364.766   8.4927  362.850   11.966  366.710   12.056  190.452   3.1415  191.462   3.1483 -1.010208 4.447546 
1 1 1   13    2    9 o  175.876   2.1023  309.399   7.3944  307.480   10.377  311.378   10.540  175.323   2.9593  176.430   2.9870 -1.107407 4.204668 
1 1 1   13    2   10 o  232.850   2.8413  540.308   13.039  529.998   16.972  555.160   20.370  230.160   3.6869  235.539   4.3242 -5.378250 5.682609 
1 1 1   13    2   11 o  308.006   3.3780  949.069   20.801  965.424   29.904  933.735   28.954  310.573   4.8143  305.438   4.7397 5.135406 6.755929 
1 1 1   13    2   12 o  388.862   4.5547  1516.96   35.136  1498.40   53.011  1531.50   46.924  386.691   6.8544  391.033   6.0000 -4.341858 9.109482 
1 1 1   13    2   13 o  108.587   2.0309  117.524   4.3477  120.514   6.7821  115.437   5.6649  109.752   3.0897  107.423   2.6367 2.329529 4.061874 
1 1 1   13    2   14 o  254.433   3.1001  645.022   15.511  631.738   20.077  664.688   24.429  251.224   3.9959  257.642   4.7408 -6.418396 6.200189 
1 1 1   13    2   15 f  215.768   2.6682  466.409   11.408  468.894   15.163  463.167   17.318  216.446   3.5028  215.090   4.0258 1.355850 5.336349 
1 1 1   13    2   16 o  193.570   2.4408  374.402   9.3496  379.431   14.343  370.687   12.329  194.686   3.6838  192.455   3.2030 2.231247 4.881530 
1 1 1   13    2   17 o  112.951   2.3887  127.185   5.2385  129.927   8.5414  125.531   6.6322  113.908   3.7493  111.993   2.9610 1.914673 4.777493 
1 1 1   13    2   18 o  222.584   2.7276  492.653   11.926  515.193   18.906  477.754   15.370  226.750   4.1688  218.419   3.5186 8.331024 5.455208 
1 1 1   13    2   19 o  158.021   1.9635  249.749   6.2014  256.026   8.9673  243.995   8.5854  159.921   2.8037  156.121   2.7496 3.799316 3.926939 
1 1 1   13    2   20 o  160.549   2.1066  258.578   6.7377  263.868   9.1860  252.418   9.9125  162.340   2.8293  158.757   3.1219 3.582703 4.213201 
1 1 1   13    2   21 o  103.452   1.6595  107.129   3.4335  107.400   4.8484  106.857   4.8629  103.583   2.3403  103.321   2.3533 0.2626114 3.318933 
1 1 1   13    2   22 o  154.353   2.2315  238.273   6.8795  246.651   10.052  230.891   9.4356  156.896   3.2033  151.809   3.1077 5.086639 4.463095 
1 1 1   13    2   23 o   53.308   2.2419   28.536   2.3756   29.027   3.2035   27.936   3.5410   53.825   2.9758   52.791   3.3538 1.034584 4.483703 
1 1 1   13    2   24 o  152.320   2.1157  229.601   6.2831  245.403   10.229  220.026   7.9624  156.442   3.2691  148.198   2.6864 8.244858 4.231308 
1 1 1   13    2   25 o  125.852   2.0573  157.644   5.1537  170.034   7.7627  147.879   6.8916  130.235   2.9803  121.468   2.8368 8.766632 4.114538 
1 1 1   13    2   26 o  185.506   2.3677  344.159   8.6813  352.224   13.410  338.340   11.390  187.328   3.5794  183.684   3.1004 3.644058 4.735491 
1 1 1   13    2   27 o  165.539   2.0620  274.798   6.8262  271.079   9.5688  278.651   9.7408  164.400   2.9102  166.678   2.9220 -2.277924 4.124035 
1 1 1   13    2   28 o   84.763   1.7794   72.013   3.0163   72.859   4.2883   71.186   4.2435   85.256   2.5150   84.271   2.5178 0.9846649 3.558710 
1 1 1   13    2   29 o   73.095   2.0526   53.484   2.9715   54.693   4.5526   52.588   3.9222   73.794   3.0847   72.396   2.7089 1.398262 4.105255 
1 1 1   13    2   30 o   48.340   2.7639   23.385   2.6590   21.855   3.5520   25.335   4.0105   46.564   3.8141   50.115   4.0013 -3.550877 5.527872 
1 1 1   13    2   31 o   48.942   2.9404   24.438   2.8525   21.051   4.0790   27.679   3.9904   45.549   4.4776   52.334   3.8124 -6.784393 5.880790 
1 1 1   13    2   32 o   33.264   3.3584   11.278   2.2283   11.564   3.2892   11.036   3.0295   33.632   4.8900   32.896   4.6047 0.7353745 6.716777 
1 1 1   13    2   33 o   78.323   1.7711   61.805   2.7740   63.219   3.9429   60.419   3.9036   79.214   2.4888   77.432   2.5206 1.781479 3.542258 
1 1 1   13    2   34 o   66.906   2.1035   44.882   2.7583   42.907   3.5296   47.981   4.4210   65.118   2.7101   68.695   3.2179 -3.577301 4.207084 
1 1 1   13    2   35 o   51.803   2.6039   27.428   2.6917   29.711   3.9660   25.478   3.6650   53.792   3.6864   49.815   3.6786 3.977154 5.207872 
1 1 1   13    2   36 o   76.603   3.5366   60.214   4.1931   65.673   9.8605   59.008   4.6328   77.255   6.3818   75.951   3.0499 1.303436 7.073113 
1 1 1   13    2   37 o   30.022   7.5036   12.414   5.5984   14.650   8.5240   10.717   7.4241   31.831   10.997   28.212   10.211 3.619087 15.00714 
1 1 1   13    2   38 o   24.795   10.276   0.0000   0.0000  ?   ?    7.5393   8.3386  ?   ?    24.795   10.276      ?      ? 
1 1 1   13    3    0 o   95.861   2.8905   89.805   4.9550   86.667   5.7940   98.349   9.5600   92.929   3.1251   98.793   4.8635 0.000000 0.000000 
1 1 1   13    3    1 f  275.699   3.5047  759.962   19.308  779.349   28.010  742.408   26.653  279.042   5.0190  272.355   4.8931 6.687592 7.009433 
1 1 1   13    3    2 o  151.804   2.4306  229.960   7.1927  233.131   11.582  227.969   9.1766  152.647   3.7939  150.962   3.0394 1.685562 4.861192 
1 1 1   13    3    3 o  445.014   5.1839  1985.92   45.730  1970.13   69.297  1998.11   60.864  443.389   7.8145  446.640   6.8135 -3.251190 10.36775 
1 1 1   13    3    4 o  404.194   5.0466  1636.54   40.796  1638.00   57.739  1635.08   57.650  404.374   7.1393  404.014   7.1347 0.3596497 10.09322 
1 1 1   13    3    5 o  230.788   3.3373  531.751   15.063  539.042   24.037  527.036   19.328  232.071   5.1787  229.506   4.2108 2.564896 6.674588 
1 1 1   13    3    6 o  461.116   5.3660  2136.24   49.217  2067.84   72.858  2193.66   66.749  454.257   8.0195  467.975   7.1317 -13.71817 10.73191 
1 1 1   13    3    7 o  222.582   2.7280  495.080   11.986  499.408   18.542  491.974   15.710  223.408   4.1497  221.757   3.5422 1.651001 5.455936 
1 1 1   13    3    8 o  238.027   2.6709  566.677   12.712  574.553   18.237  559.234   17.728  239.634   3.8051  236.420   3.7492 3.214279 5.341870 
1 1 1   13    3    9 o  430.167   5.0274  1854.20   42.818  1851.34   65.318  1856.36   56.701  429.820   7.5982  430.515   6.5853 -0.6948547 10.05482 
1 1 1   13    3   10 f  681.970   7.3411  4668.75  100.122  4636.15  140.642  4702.24  142.566  679.566   10.348  684.375   10.416 -4.808899 14.68225 
1 1 1   13    3   11 f  397.618   4.6730  1576.70   36.580  1545.04   47.481  1622.94   57.377  392.785   6.0442  402.451   7.1285 -9.665863 9.345981 
1 1 1   13    3   12 o  391.404   4.2469  1534.33   33.242  1523.19   46.647  1545.81   47.384  389.964   5.9809  392.843   6.0310 -2.879364 8.493734 
1 1 1   13    3   13 o  284.947   3.4134  808.427   19.124  837.096   30.163  789.153   24.731  289.118   5.2163  280.775   4.4041 8.343628 6.826843 
1 1 1   13    3   14 o  221.740   3.1360  489.405   12.981  484.363   15.709  500.261   23.049  219.996   3.5702  223.483   5.1568 -3.486282 6.272036 
1 1 1   13    3   15 o  217.481   2.5053  473.092   10.892  483.367   15.702  463.563   15.121  219.754   3.5727  215.208   3.5132 4.545532 5.010683 
1 1 1   13    3   16 o  235.510   3.1010  554.524   14.588  574.033   21.294  537.271   20.025  239.402   4.4473  231.619   4.3228 7.782684 6.202055 
1 1 1   13    3   17 o  230.046   3.4056  528.697   15.250  538.069   24.673  522.903   19.400  231.630   5.3259  228.462   4.2458 3.168106 6.811120 
1 1 1   13    3   18 o  200.614   2.6881  402.653   10.774  393.295   14.826  413.122   15.682  198.153   3.7411  203.075   3.8612 -4.922501 5.376293 
1 1 1   13    3   19 o   69.144   1.8909   47.451   2.5972   51.236   3.9599   44.594   3.4406   71.540   2.7676   66.747   2.5773 4.793068 3.781803 
1 1 1   13    3   20 o  116.132   1.7914  135.317   4.1498  129.560   6.0107  140.559   5.7362  113.762   2.6418  118.503   2.4203 -4.741005 3.582860 
1 1 1   13    3   21 o  119.263   1.7034  142.352   4.0621  143.828   5.8189  140.949   5.6732  119.865   2.4273  118.661   2.3905 1.203819 3.406796 
1 1 1   13    3   22 o  171.267   2.7013  294.686   9.0415  296.651   11.634  291.688   14.368  172.042   3.3811  170.491   4.2137 1.551086 5.402509 
1 1 1   13    3   23 o  121.888   1.8550  149.449   4.5005  158.073   6.1915  139.788   6.5531  125.644   2.4639  118.132   2.7736 7.511253 3.709978 
1 1 1   13    3   24 o  118.582   1.7192  140.782   4.0766  137.840   5.7066  143.848   5.8254  117.318   2.4321  119.847   2.4304 -2.529366 3.438310 
1 1 1   13    3   25 o   86.340   1.8843   74.098   3.1784   77.426   5.1216   72.014   4.0533   87.887   2.9137   84.793   2.3901 3.094345 3.768623 
1 1 1   13    3   26 o  171.445   2.0899  294.362   7.1589  301.735   10.405  287.733   9.8655  173.475   2.9988  169.415   2.9116 4.060028 4.179801 
1 1 1   13    3   27 o   57.141   2.2120   32.746   2.5237   35.426   3.6182   30.207   3.5218   59.422   3.0445   54.861   3.2097 4.560715 4.423987 
1 1 1   13    3   28 o   38.522   3.4380   14.739   2.5980   13.841   3.3208   16.155   4.1711   37.060   4.4803   39.984   5.2160 -2.923637 6.876021 
1 1 1   13    3   29 o   87.587   1.9171   76.293   3.3202   81.341   5.1605   72.727   4.3371   90.020   2.8663   85.153   2.5466 4.866386 3.834208 
1 1 1   13    3   30 o  107.954   1.9087  117.594   4.0952  123.441   5.5778  110.757   6.0318  110.908   2.5146  105.000   2.8723 5.908623 3.817496 
1 1 1   13    3   31 o   56.721   2.2792   31.709   2.5198   29.474   3.1766   35.501   4.1382   54.121   2.9347   59.321   3.4879 -5.199947 4.558321 
1 1 1   13    3   32 o   44.031   3.7607   16.992   2.7615   25.642   6.3300   14.959   3.0689   49.679   6.3709   38.383   3.9978 11.29604 7.521352 
1 1 1   13    3   33 o   72.570   1.9589   53.021   2.7967   53.978   4.3846   52.365   3.6314   73.061   3.0007   72.079   2.5190 0.9816818 3.917865 
1 1 1   13    3   34 o   26.920   4.3865   8.0053   2.2803   8.1800   2.9466   7.7445   3.6004   27.479   5.5560   26.361   6.7894 1.118097 8.772979 
1 1 1   13    3   35 o   47.557   3.3122   24.357   3.0016   26.755   3.8432   20.607   4.8064   51.007   3.7673   44.106   5.4488 6.901756 6.624319 
1 1 1   13    3   36 o   25.136   6.1888   6.9092   3.1483   7.2259   8.1403   6.8535   3.4139   25.872   10.365   24.400   6.7649 1.472389 12.37765 
1 1 1   13    3   37 o   28.278   7.4879   10.978   5.8585   8.0572   8.8438   13.262   7.8206   25.887   10.639   30.670   10.540 -4.783398 14.97581 
1 1 1   13    3   38 o   37.380   10.598   0.0000   0.0000  ?   ?    20.540   8.2874  ?   ?    37.380   10.598      ?      ? 
1 1 1   13    3   39 o   38.505   10.842   0.0000   0.0000  ?   ?    23.794   8.7031  ?   ?    38.505   10.842      ?      ? 
1 1 1   13    4    0 o   30.768   5.4814   11.413   2.9001   13.176   3.8773   9.1746   4.3694   35.009   6.0252   26.527   9.1587 0.000000 0.000000 
1 1 1   13    4    1 o  361.281   4.2334  1304.69   30.207  1293.20   39.623  1320.63   46.676  359.419   5.5121  363.142   6.4267 -3.722565 8.466740 
1 1 1   13    4    2 o  245.002   2.9424  599.282   14.227  592.541   18.615  608.750   22.062  243.360   3.8246  246.643   4.4724 -3.283340 5.884732 
1 1 1   13    4    3 o  205.133   2.6866  420.678   11.016  430.497   15.900  411.612   15.278  207.433   3.8325  202.833   3.7661 4.599274 5.373247 
1 1 1   13    4    4 o  358.218   4.4884  1284.90   32.156  1284.31   45.431  1285.50   45.521  358.135   6.3427  358.300   6.3524 -0.1653137 8.976816 
1 1 1   13    4    5 o  269.346   4.8530  730.422   22.781  718.755   44.941  734.456   26.428  267.789   8.3912  270.904   4.8778 -3.114258 9.705912 
1 1 1   13    4    6 o  268.496   3.6353  725.571   18.548  708.521   31.426  734.685   22.976  266.024   5.9065  270.969   4.2396 -4.944458 7.270599 
1 1 1   13    4    7 o  472.809   6.2440  2249.87   55.966  2216.17   95.491  2267.51   69.072  469.887   10.161  475.731   7.2596 -5.844025 12.48790 
1 1 1   13    4    8 f  398.067   4.6614  1583.79   36.618  1607.38   56.782  1567.00   47.911  400.549   7.0881  395.585   6.0558 4.964386 9.322720 
1 1 1   13    4    9 f  451.152   4.8814  2038.71   44.042  2052.66   62.744  2025.16   61.834  452.670   6.9305  449.633   6.8761 3.036682 9.762788 
1 1 1   13    4   10 o  386.627   4.2062  1496.12   32.513  1472.91   45.277  1520.84   46.719  383.536   5.9025  389.718   5.9939 -6.182312 8.412324 
1 1 1   13    4   11 o  207.868   2.4082  432.220   10.011  437.418   14.286  427.206   14.032  209.095   3.4162  206.640   3.3953 2.454468 4.816483 
1 1 1   13    4   12 o  365.593   4.3124  1330.60   30.961  1296.59   39.914  1381.99   49.057  359.819   5.5464  371.367   6.6049 -11.54779 8.624773 
1 1 1   13    4   13 o  207.367   2.7816  429.016   11.508  449.048   17.009  412.102   15.628  211.814   4.0150  202.920   3.8509 8.893311 5.563241 
1 1 1   13    4   14 o  231.867   3.2310  541.901   14.230  549.963   17.632  526.839   24.101  234.407   3.7610  229.327   5.2547 5.079483 6.461986 
1 1 1   13    4   15 o  137.475   1.8904  189.053   5.1972  192.626   7.4124  185.598   7.2890  138.753   2.6711  136.198   2.6759 2.555023 3.780881 
1 1 1   13    4   16 o  155.320   1.9838  241.265   6.1605  246.716   8.8486  236.138   8.5820  157.021   2.8177  153.619   2.7933 3.402161 3.967561 
1 1 1   13    4   17 o  159.087   2.5857  252.078   8.0305  259.666   12.926  247.308   10.249  161.002   4.0141  157.171   3.2603 3.831619 5.171320 
1 1 1   13    4   18 o  159.433   2.1289  255.001   6.7304  250.258   10.156  258.715   8.9873  158.096   3.2120  160.770   2.7951 -2.673630 4.257831 
1 1 1   13    4   19 f  220.861   2.5129  488.681   11.100  488.496   15.709  488.866   15.687  220.818   3.5570  220.903   3.5506 -0.8456421E-01 5.025877 
1 1 1   13    4   20 o  142.105   1.8354  202.119   5.2156  204.437   7.4557  199.896   7.2988  142.903   2.6087  141.308   2.5826 1.594437 3.670814 
1 1 1   13    4   21 o   43.823   2.5359   19.202   2.2098   16.493   3.0445   22.219   3.2125   40.559   3.7531   47.087   3.4113 -6.528122 5.071751 
1 1 1   13    4   22 o  114.131   1.9296  129.698   4.3848  138.217   6.5871  122.919   5.8758  117.473   2.8037  110.790   2.6518 6.682541 3.859100 
1 1 1   13    4   23 o  115.354   1.7958  132.067   4.0858  140.214   6.4078  126.485   5.3039  118.314   2.7080  112.395   2.3595 5.919014 3.591689 
1 1 1   13    4   24 o  148.969   2.0766  221.459   6.0640  227.119   9.6350  217.746   7.8033  150.508   3.2008  147.430   2.6464 3.077545 4.153175 
1 1 1   13    4   25 o   90.534   1.7673   81.272   3.1467   86.565   4.9874   77.771   4.0559   92.946   2.6829   88.122   2.3013 4.824295 3.534692 
1 1 1   13    4   26 o  103.101   1.7009  106.545   3.5049  102.282   4.9675  110.771   4.9460  101.043   2.4581  105.160   2.3517 -4.117546 3.401860 
1 1 1   13    4   27 o   80.545   1.8026   64.993   2.9030   66.402   4.1642   63.661   4.0492   81.393   2.5581   79.696   2.5404 1.696419 3.605183 
1 1 1   13    4   28 o  124.130   1.9094  154.409   4.7303  168.689   6.7965  140.993   6.5875  129.702   2.6200  118.558   2.7782 11.14454 3.818771 
1 1 1   13    4   29 o   81.244   1.9131   63.736   3.0076   76.020   5.0835   57.121   3.7306   87.017   2.9210   75.471   2.4715 11.54571 3.826283 
1 1 1   13    4   30 o   50.129   2.4800   24.940   2.4630   30.316   3.7220   20.752   3.2853   54.877   3.3912   45.381   3.6196 9.495499 4.960019 
1 1 1   13    4   31 o   50.656   3.0373   23.566   2.8292   20.285   3.3102   32.459   5.4497   44.816   3.6930   56.495   4.8232 -11.67888 6.074643 
1 1 1   13    4   32 o   50.854   2.4469   26.289   2.4489   25.452   3.7844   26.893   3.2121   50.097   3.7771   51.611   3.1118 -1.514523 4.893864 
1 1 1   13    4   33 o   59.198   2.0663   35.521   2.4388   34.089   3.5473   36.805   3.3583   58.033   3.0562   60.363   2.7818 -2.329346 4.132659 
1 1 1   13    4   34 o   79.353   1.9163   63.412   2.9980   61.852   3.9020   65.660   4.6837   78.242   2.4936   80.464   2.9104 -2.222855 3.832559 
1 1 1   13    4   35 o   71.940   2.5330   51.525   3.4587   58.186   6.0596   48.307   4.2123   75.034   4.0379   68.845   3.0593 6.189178 5.065943 
1 1 1   13    4   36 o   24.404   6.2241   6.4409   3.2681   6.3690   8.1979   6.4544   3.5636   25.158   10.275   23.651   7.0271 1.507078 12.44810 
1 1 1   13    4   37 o   55.094   4.6670   0.0000   0.0000  ?   ?    32.442   5.1425  ?   ?    55.094   4.6670      ?      ? 
1 1 1   13    4   38 o   36.380   10.816   0.0000   0.0000  ?   ?    20.066   8.4409  ?   ?    36.380   10.816      ?      ? 
1 1 1   13    4   39 f   16.461   7.9535   0.0000   0.0000  ?   ?   -5.4105   7.9357  ?   ?    16.461   7.9535      ?      ? 
1 1 1   13    5    0 o  165.456   3.9070  274.458   12.889  284.944   18.647  264.865   17.835  168.486   5.5468  162.426   5.5039 0.000000 0.000000 
1 1 1   13    5    1 f  239.679   3.4417  574.865   16.163  575.195   25.568  574.646   20.859  239.717   5.3330  239.641   4.3520 0.7606506E-01 6.883408 
1 1 1   13    5    2 o  216.555   3.4475  468.379   14.908  453.437   20.401  485.502   21.839  212.859   4.7921  220.251   4.9576 -7.391769 6.895079 
1 1 1   13    5    3 o  163.477   2.5417  264.850   8.0448  257.690   10.109  277.212   13.284  160.501   3.1493  166.454   3.9903 -5.952438 5.083389 
1 1 1   13    5    4 o  246.400   3.1733  607.344   15.635  616.589   22.379  598.528   21.853  248.230   4.5077  244.569   4.4677 3.661057 6.346572 
1 1 1   13    5    5 o  733.062   7.8798  5395.30  115.514  5445.26  164.876  5347.13  161.889  736.381   11.195  729.744   11.092 6.637146 15.75958 
1 1 1   13    5    6 o  322.094   3.5132  1038.04   22.626  1024.86   31.583  1051.93   32.431  319.997   4.9349  324.191   5.0018 -4.193542 7.026492 
1 1 1   13    5    7 o  225.175   2.7452  507.863   12.256  503.124   18.554  511.531   16.323  224.233   4.1372  226.116   3.6095 -1.882858 5.490483 
1 1 1   13    5    8 o  265.250   3.6511  692.423   17.830  734.431   32.757  674.739   21.254  270.823   6.0477  259.678   4.0924 11.14505 7.302219 
1 1 1   13    5    9 o  323.613   3.8300  1048.15   24.521  1049.84   37.554  1046.90   32.374  323.815   5.7987  323.411   5.0051 0.4040527 7.660032 
1 1 1   13    5   10 o  317.175   3.7642  1005.84   23.581  1015.10   36.404  999.146   30.953  318.405   5.7167  315.945   4.8985 2.459564 7.528339 
1 1 1   13    5   11 o  238.951   2.6954  571.122   12.878  580.272   18.472  562.469   17.964  240.811   3.8353  237.090   3.7883 3.720993 5.390831 
1 1 1   13    5   12 o  215.788   2.6804  466.458   11.471  469.759   15.296  462.216   17.341  216.671   3.5297  214.904   4.0346 1.767136 5.360736 
1 1 1   13    5   13 f  321.503   4.5769  1030.45   28.594  1059.98   46.588  1012.60   36.218  325.090   7.1654  317.916   5.6962 7.174164 9.153710 
1 1 1   13    5   14 f  124.663   2.0243  156.165   5.0069  161.448   6.7382  149.652   7.4817  127.032   2.6522  122.294   3.0589 4.738235 4.048573 
1 1 1   13    5   15 o  237.581   2.6802  565.071   12.735  564.095   17.983  566.052   18.039  237.375   3.7878  237.786   3.7931 -0.4111176 5.360487 
1 1 1   13    5   16 o  344.613   3.7745  1190.30   26.011  1178.44   36.413  1202.66   37.168  342.865   5.3101  346.362   5.3655 -3.496948 7.548949 
1 1 1   13    5   17 o  231.487   3.2166  529.116   13.767  557.981   25.063  516.643   16.475  235.844   5.3134  227.131   3.6267 8.713043 6.433147 
1 1 1   13    5   18 o  152.932   2.2278  233.863   6.8039  228.688   9.3293  239.742   9.9445  151.132   3.0865  154.733   3.2134 -3.601410 4.455626 
1 1 1   13    5   19 o  300.914   3.3157  907.807   19.944  925.844   28.774  891.129   27.669  303.779   4.7360  298.049   4.6416 5.730316 6.631345 
1 1 1   13    5   20 o  104.117   1.6696  108.194   3.4698  113.304   5.1067  103.812   4.7292  106.393   2.3999  101.842   2.3218 4.550804 3.339226 
1 1 1   13    5   21 o  115.852   1.7022  134.284   3.9425  136.844   5.6758  131.897   5.4803  116.918   2.4273  114.787   2.3872 2.130836 3.404442 
1 1 1   13    5   22 f  113.931   1.9416  129.860   4.4215  134.697   6.3834  125.399   6.1302  115.968   2.7522  111.895   2.7393 4.073318 3.883101 
1 1 1   13    5   23 o  117.970   1.8984  139.243   4.4236  138.373   5.8076  140.445   6.8271  117.547   2.4703  118.393   2.8832 -0.8458405 3.796757 
1 1 1   13    5   24 o  264.143   3.2075  697.951   16.647  719.984   26.288  683.199   21.510  267.483   4.9139  260.802   4.1238 6.680878 6.414940 
1 1 1   13    5   25 o   68.835   1.8414   47.623   2.5262   45.088   3.6646   49.919   3.4872   67.078   2.7316   70.593   2.4699 -3.515335 3.682702 
1 1 1   13    5   26 o   67.058   2.8910   43.478   3.1823   48.267   7.0405   42.249   3.5676   69.195   5.0874   64.922   2.7476 4.272285 5.781970 
1 1 1   13    5   27 f   97.993   1.7419   96.178   3.4062   97.027   4.9975   95.440   4.6550   98.390   2.5396   97.595   2.3848 0.7945633 3.483858 
1 1 1   13    5   28 o   79.145   1.9551   62.908   3.0757   63.471   4.1369   62.211   4.5991   79.557   2.6000   78.734   2.9206 0.8227997 3.910239 
1 1 1   13    5   29 o   96.864   2.0119   93.766   3.8889  101.736   5.7240   86.934   5.2999  100.670   2.8430   93.058   2.8477 7.611900 4.023898 
1 1 1   13    5   30 o   43.273   2.6983   18.821   2.3131   22.649   3.3881   15.480   3.1657   47.402   3.5738   39.145   4.0436 8.257217 5.396573 
1 1 1   13    5   31 o   16.704   4.4025   1.7799   2.0604   3.8125   3.0813   0.1360   2.7710   19.731   6.6177   13.676   5.8081 6.055582 8.804959 
1 1 1   13    5   32 o  110.194   1.7272  122.155   3.8063  120.490   5.3545  123.855   5.4117  109.434   2.4464  110.954   2.4387 -1.519882 3.454344 
1 1 1   13    5   33 o   63.850   1.9286   41.212   2.4589   40.716   3.5677   41.661   3.3935   63.464   2.8108   64.236   2.6414 -0.7726402 3.857184 
1 1 1   13    5   34 o   21.226   5.0920   4.6108   2.6005   5.9442   3.8143   3.4527   3.5548   23.241   7.3447   19.211   7.0548 4.029694 10.18402 
1 1 1   13    5   35 o   32.686   5.3479   12.747   3.6181   17.027   4.9011   7.6224   5.3638   39.668   6.1777   25.704   8.7313 13.96425 10.69575 
1 1 1   13    5   36 o   41.756   5.9352   20.306   3.4475   21.524   9.1315   20.104   3.7230   39.676   11.085   43.836   4.2465 -4.160477 11.87032 
1 1 1   13    5   37 o   25.221   7.9711   0.0000   0.0000  ?   ?    7.8780   4.4927  ?   ?    25.221   7.9711      ?      ? 
1 1 1   13    5   38 o   27.156   10.323   0.0000   0.0000  ?   ?    10.884   7.7567  ?   ?    27.156   10.323      ?      ? 
1 1 1   13    6    0 o  116.246   2.8003  135.557   6.2897  135.950   10.263  135.322   7.9596  116.327   4.4254  116.165   3.4326 0.000000 0.000000 
1 1 1   13    6    1 o  214.576   2.7964  460.258   11.993  449.953   16.604  471.499   17.342  212.068   3.9147  217.084   3.9943 -5.015625 5.592763 
1 1 1   13    6    2 o  249.659   3.5832  626.839   17.658  643.893   23.350  604.056   26.988  253.663   4.6025  245.655   5.4930 8.007965 7.166344 
1 1 1   13    6    3 o  104.975   2.0715  109.541   4.1080  108.167   5.0254  112.308   7.1318  103.993   2.4162  105.956   3.3654 -1.962517 4.142977 
1 1 1   13    6    4 o  554.498   5.9651  3082.06   66.153  3081.73   93.558  3082.40   93.551  554.468   8.4368  554.528   8.4352 -0.6060791E-01 11.93028 
1 1 1   13    6    5 o  224.042   2.5299  502.019   11.333  495.368   15.821  509.029   16.243  222.519   3.5549  225.565   3.6005 -3.046082 5.059732 
1 1 1   13    6    6 o  282.474   3.1107  798.296   17.571  789.045   24.567  807.984   25.140  280.800   4.3745  284.148   4.4237 -3.347626 6.221379 
1 1 1   13    6    7 o  462.394   4.9893  2141.64   46.135  2163.13   65.887  2120.97   64.621  464.665   7.0897  460.123   7.0221 4.542267 9.978680 
1 1 1   13    6    8 o  195.760   2.8427  386.879   10.577  372.235   17.843  394.814   13.134  192.859   4.6258  198.660   3.3056 -5.800797 5.685471 
1 1 1   13    6    9 o  486.521   6.4202  2391.33   59.567  2317.06   99.930  2432.26   74.189  480.385   10.401  492.656   7.5295 -12.27097 12.84034 
1 1 1   13    6   10 o  140.168   1.9064  196.530   5.3444  196.382   7.5568  196.678   7.5594  140.115   2.6966  140.221   2.6955 -0.1056366 3.812833 
1 1 1   13    6   11 o  221.240   2.5335  489.181   11.201  503.413   16.251  476.303   15.459  224.300   3.6226  218.180   3.5427 6.120056 5.066939 
1 1 1   13    6   12 o  500.156   5.8322  2511.55   57.778  2516.99   76.628  2504.37   87.960  500.912   7.6488  499.400   8.8065 1.511597 11.66448 
1 1 1   13    6   13 o  349.603   4.9737  1216.85   33.725  1262.76   55.328  1189.70   42.542  354.690   7.7995  344.516   6.1742 10.17386 9.947462 
1 1 1   13    6   14 o  150.385   2.5797  222.214   7.5341  210.029   9.4614  243.331   12.455  144.868   3.2655  155.901   3.9946 -11.03279 5.159488 
1 1 1   13    6   15 o   80.256   1.9080   64.346   3.0601   61.464   4.2335   67.500   4.4285   78.376   2.7007   82.135   2.6959 -3.758675 3.815971 
1 1 1   13    6   16 o  194.345   2.6421  377.619   10.261  393.694   14.878  363.034   14.172  198.283   3.7517  190.408   3.7214 7.875320 5.284295 
1 1 1   13    6   17 o   61.020   2.3596   37.236   2.7845   37.465   4.5685   37.100   3.5123   61.159   3.7349   60.881   2.8846 0.2789154 4.719141 
1 1 1   13    6   18 f  146.368   2.0382  214.120   5.9481  238.749   8.5978  191.512   8.2375  154.433   2.7837  138.304   2.9780 16.12953 4.076447 
1 1 1   13    6   19 o   92.346   1.8278   84.291   3.3101   90.658   5.3036   80.228   4.2365   95.159   2.7867   89.532   2.3659 5.626373 3.655604 
1 1 1   13    6   20 o   83.391   1.6752   69.602   2.7935   69.989   3.9878   69.229   3.9144   83.618   2.3845   83.164   2.3534 0.4545746 3.350318 
1 1 1   13    6   21 o   83.346   1.8112   69.611   3.0080   70.274   4.0938   68.833   4.4347   83.783   2.4431   82.910   2.6744 0.8725128 3.622308 
1 1 1   13    6   22 o   97.082   1.8576   94.381   3.6053   94.592   5.1765   94.182   5.0241   97.186   2.6632   96.979   2.5903 0.2071381 3.715157 
1 1 1   13    6   23 o  237.943   2.9110  567.287   13.670  576.218   21.193  560.923   17.889  239.466   4.4251  236.420   3.7834 3.046432 5.821977 
1 1 1   13    6   24 o  152.093   2.3504  230.427   6.6950  236.538   11.823  227.543   8.1227  153.490   3.8515  150.697   2.6950 2.792648 4.700759 
1 1 1   13    6   25 o   48.162   2.4165   23.551   2.2968   21.076   3.4234   25.576   3.0972   45.819   3.7358   50.506   3.0662 -4.686806 4.833019 
1 1 1   13    6   26 f   92.868   1.7363   86.426   3.2235   86.023   4.6203   86.809   4.4996   92.654   2.4933   93.082   2.4170 -0.4281464 3.472532 
1 1 1   13    6   27 o  101.035   1.7324  101.545   3.4862  110.840   5.2272   94.098   4.6788  105.166   2.4852   96.904   2.4141 8.261490 3.464715 
1 1 1   13    6   28 o   41.624   3.0624   17.659   2.5198   20.043   3.4909   15.067   3.6410   44.619   3.9118   38.628   4.7129 5.991463 6.124862 
1 1 1   13    6   29 o   65.874   2.3155   43.289   3.0184   45.875   4.6722   41.436   3.9544   67.529   3.4594   64.219   3.0788 3.310287 4.631075 
1 1 1   13    6   30 o  103.414   1.7351  107.408   3.5864  106.660   5.1530  108.110   4.9947  103.056   2.5001  103.771   2.4066 -0.7145309 3.470175 
1 1 1   13    6   31 o   54.977   2.4489   30.557   2.6844   33.379   3.8036   27.756   3.7892   57.533   3.3055   52.421   3.6142 5.112362 4.897879 
1 1 1   13    6   32 o   70.147   2.0176   49.513   2.8051   48.784   3.7133   50.481   4.2809   69.585   2.6682   70.709   3.0271 -1.124252 4.035191 
1 1 1   13    6   33 o   36.775   3.3364   14.067   2.3669   13.554   3.8517   14.378   3.0003   36.070   5.3391   37.480   4.0025 -1.410160 6.672781 
1 1 1   13    6   34 o   61.106   2.3648   38.004   2.8825   39.403   4.2611   36.823   3.9139   62.109   3.4303   60.103   3.2560 2.005268 4.729549 
1 1 1   13    6   35 o   32.421   4.8833   11.578   3.0167   14.321   4.8663   9.8666   3.8445   35.387   7.1262   29.456   6.6786 5.930899 9.766587 
1 1 1   13    6   36 o   39.907   5.6021   15.760   3.3231   24.255   8.5432   14.246   3.6071   43.225   10.062   36.588   4.9293 6.636784 11.20415 
1 1 1   13    6   37 o   18.809   7.7319   0.0000   0.0000  ?   ?    2.8116   4.6720  ?   ?    18.809   7.7319      ?      ? 
1 1 1   13    7    0 o  502.542   7.6687  2533.06   76.975  2499.16  107.331  2568.97  110.453  499.088   10.764  505.996   10.926 0.000000 0.000000 
1 1 1   13    7    1 o  190.774   2.2177  364.068   8.4616  363.987   11.957  364.150   11.976  190.753   3.1343  190.796   3.1384 -0.4257202E-01 4.435423 
1 1 1   13    7    2 o  247.597   2.7543  613.344   13.639  615.647   19.363  611.076   19.215  248.058   3.9029  247.136   3.8875 0.9220886 5.508625 
1 1 1   13    7    3 o  381.294   4.4611  1457.13   33.716  1465.50   44.858  1446.27   51.116  382.589   5.8624  379.999   6.7259 2.589783 8.922164 
1 1 1   13    7    4 o  552.159   6.4276  3054.09   70.116  3033.67   92.098  3082.25  108.142  550.091   8.3711  554.227   9.7561 -4.135986 12.85522 
1 1 1   13    7    5 o  149.146   1.9099  222.467   5.6963  220.293   7.9791  224.727   8.1348  148.403   2.6883  149.889   2.7136 -1.485779 3.819776 
1 1 1   13    7    6 o  483.039   5.6289  2344.72   54.073  2400.72   73.205  2277.48   80.217  489.468   7.4780  476.609   8.4153 12.85898 11.25785 
1 1 1   13    7    7 o  406.631   4.7730  1645.47   38.096  1602.40   49.054  1710.92   60.470  400.028   6.1313  413.233   7.3167 -13.20535 9.546081 
1 1 1   13    7    8 o  465.958   5.4345  2177.39   50.168  2164.98   76.250  2186.87   66.619  464.715   8.2040  467.201   7.1296 -2.485870 10.86902 
1 1 1   13    7    9 f  416.329   4.8669  1738.56   40.181  1721.02   60.760  1752.20   53.565  414.407   7.3310  418.251   6.4035 -3.843933 9.733857 
1 1 1   13    7   10 o  504.125   5.4417  2547.88   54.862  2529.05   77.026  2567.27   78.159  502.239   7.6683  506.011   7.7230 -3.771606 10.88335 
1 1 1   13    7   11 o  351.996   3.8451  1239.49   27.048  1273.96   39.213  1208.21   37.357  356.654   5.4973  347.339   5.3776 9.314789 7.690206 
1 1 1   13    7   12 o  245.689   3.1757  600.375   15.525  567.481   20.735  642.351   23.423  238.088   4.3544  253.290   4.6237 -15.20198 6.351336 
1 1 1   13    7   13 o  325.203   3.8423  1061.41   24.804  1044.79   37.279  1074.60   33.225  322.875   5.7730  327.532   5.0721 -4.656769 7.684638 
1 1 1   13    7   14 o  215.036   3.0338  461.453   12.250  458.435   14.918  467.698   21.461  214.012   3.4854  216.060   4.9665 -2.048096 6.067511 
1 1 1   13    7   15 o  333.414   3.6492  1112.56   24.309  1081.96   33.472  1146.70   35.361  328.579   5.0935  338.249   5.2271 -9.669312 7.298400 
1 1 1   13    7   16 o  218.898   2.7136  480.839   11.782  487.327   15.742  472.576   17.764  220.604   3.5678  217.193   4.0895 3.411011 5.427138 
1 1 1   13    7   17 o   91.517   1.9271   83.815   3.4617   83.900   5.4473   83.757   4.4834   91.548   2.9751   91.485   2.4504 0.6277466E-01 3.854281 
1 1 1   13    7   18 o  146.051   2.0593  212.338   5.8859  219.435   9.4145  207.784   7.5416  148.026   3.1800  144.077   2.6172 3.949585 4.118517 
1 1 1   13    7   19 o   70.531   1.8520   50.158   2.5932   45.637   3.7881   54.145   3.5575   67.513   2.8055   73.549   2.4185 -6.035851 3.704006 
1 1 1   13    7   20 o   79.070   1.8490   63.462   2.8776   56.552   4.3259   68.947   3.8540   75.145   2.8783   82.994   2.3218 -7.849480 3.698075 
1 1 1   13    7   21 o  229.449   2.7942  529.412   12.790  560.412   17.846  496.676   18.339  236.402   3.7745  222.495   4.1212 13.90779 5.588487 
1 1 1   13    7   22 o  153.054   2.1944  234.760   6.7163  233.645   9.5639  235.843   9.4341  152.693   3.1317  153.415   3.0747 -0.7223358 4.388777 
1 1 1   13    7   23 o   74.962   1.7641   56.141   2.6398   58.463   3.8807   54.142   3.6013   76.399   2.5397   73.526   2.4490 2.873055 3.528175 
1 1 1   13    7   24 o   55.437   2.4801   30.015   2.6267   33.578   4.5357   28.216   3.2220   57.822   3.9221   53.051   3.0367 4.771538 4.960264 
1 1 1   13    7   25 o   83.729   1.7398   69.791   2.9032   75.515   4.3342   65.133   3.9100   86.822   2.4960   80.637   2.4245 6.184456 3.479671 
1 1 1   13    7   26 o  100.100   1.7448   99.921   3.4818  106.374   5.1839   94.618   4.6997  103.025   2.5159   97.174   2.4182 5.851250 3.489587 
1 1 1   13    7   27 o  127.184   1.9852  161.054   4.9102  167.148   8.0001  157.370   6.2195  129.061   3.0994  125.307   2.4817 3.753563 3.970490 
1 1 1   13    7   28 o   84.323   3.2750   73.510   4.0480   74.356   4.4319   69.254   9.9436   86.101   2.5737   82.544   6.0232 3.556496 6.550021 
1 1 1   13    7   29 o   62.974   2.2361   39.836   2.7919   40.081   4.2422   39.649   3.7082   63.123   3.3602   62.824   2.9513 0.2984848 4.472271 
1 1 1   13    7   30 o   51.499   2.2992   26.719   2.3667   26.888   3.4110   26.562   3.2864   51.650   3.3021   51.347   3.2001 0.3023796 4.598323 
1 1 1   13    7   31 o   76.158   1.8368   58.175   2.7907   60.355   4.1226   56.331   3.7914   77.461   2.6611   74.855   2.5325 2.605995 3.673573 
1 1 1   13    7   32 o   55.336   2.2167   30.983   2.4418   30.627   3.6214   31.280   3.3065   55.014   3.2913   55.658   2.9703 -0.6437683 4.433481 
1 1 1   13    7   33 o   69.116   2.0789   48.422   2.7977   48.333   4.4977   48.479   3.5732   68.959   3.2611   69.272   2.5791 -0.3137665 4.157722 
1 1 1   13    7   34 o   41.697   3.2353   18.117   2.6825   17.753   3.9871   18.419   3.6258   41.219   4.8365   42.176   4.2984 -0.9570122 6.470567 
1 1 1   13    7   35 o   35.058   4.2651   12.564   2.8066   16.815   4.9619   10.564   3.4033   39.185   6.3314   30.931   5.7164 8.253555 8.530163 
1 1 1   13    7   36 o   30.554   6.9676   0.0000   0.0000  ?   ?    10.908   4.1649  ?   ?    30.554   6.9676      ?      ? 
1 1 1   13    7   37 o   22.295   9.6940   0.0000   0.0000  ?   ?    3.7511   8.0572  ?   ?    22.295   9.6940      ?      ? 
1 1 1   13    7   38 o   40.715   6.2370   0.0000   0.0000  ?   ?    19.059   5.0787  ?   ?    40.715   6.2370      ?      ? 
1 1 1   13    8    0 o  434.441   6.6623  1893.00   57.826  1903.82   82.099  1882.34   81.461  435.673   9.4320  433.209   9.4119 0.000000 0.000000 
1 1 1   13    8    1 o  439.375   4.7432  1933.63   41.680  1929.70   58.814  1937.60   59.077  438.927   6.6998  439.823   6.7160 -0.8955688 9.486374 
1 1 1   13    8    2 f  190.848   2.2252  364.357   8.4934  363.731   11.971  364.991   12.052  190.683   3.1390  191.013   3.1548 -0.3295441 4.450445 
1 1 1   13    8    3 o  317.327   3.4671  1007.86   22.004  1009.22   31.154  1006.51   31.083  317.540   4.9055  317.114   4.9010 0.4263000 6.934235 
1 1 1   13    8    4 o  251.603   3.0343  635.281   15.177  651.546   20.522  615.649   22.546  255.178   4.0212  248.028   4.5450 7.149658 6.068532 
1 1 1   13    8    5 o  334.345   3.6459  1118.94   24.380  1122.22   34.581  1115.69   34.375  334.833   5.1640  333.858   5.1482 0.9746704 7.291806 
1 1 1   13    8    6 o  205.025   2.3701  420.455   9.7174  415.944   13.625  425.125   13.863  203.906   3.3410  206.144   3.3625 -2.237549 4.740102 
1 1 1   13    8    7 o   90.146   1.8397   81.324   3.3151   83.525   4.6620   79.073   4.7150   91.381   2.5509   88.912   2.6515 2.469398 3.679318 
1 1 1   13    8    8 o  229.375   2.8257  526.750   12.821  524.507   19.618  528.422   16.938  228.938   4.2846  229.813   3.6853 -0.8745575 5.651453 
1 1 1   13    8    9 o  245.761   2.7629  604.331   13.579  600.098   19.066  608.689   19.345  244.888   3.8929  246.634   3.9218 -1.745529 5.525835 
1 1 1   13    8   10 o  240.633   3.5171  578.289   16.570  572.729   21.305  586.800   26.361  239.202   4.4534  242.064   5.4449 -2.862686 7.034227 
1 1 1   13    8   11 o  192.318   2.7950  368.472   10.108  365.209   12.320  375.190   17.680  191.049   3.2243  193.587   4.5663 -2.537384 5.589921 
1 1 1   13    8   12 o  316.781   3.7594  1000.06   23.427  1033.58   36.878  977.385   30.333  321.162   5.7414  312.401   4.8548 8.761139 7.518810 
1 1 1   13    8   13 o  161.238   2.0364  260.021   6.5650  264.675   9.4236  255.632   9.1509  162.639   2.8971  159.837   2.8626 2.801498 4.072777 
1 1 1   13    8   14 o  134.102   2.3064  180.395   5.8003  181.173   7.0743  178.800   10.131  134.564   2.6286  133.640   3.7906 0.9234009 4.612807 
1 1 1   13    8   15 o  216.751   2.6756  468.972   11.453  479.547   17.743  461.419   14.996  218.817   4.0544  214.684   3.4926 4.133224 5.351245 
1 1 1   13    8   16 o  157.120   2.2766  247.188   7.1527  248.855   10.041  245.470   10.191  157.660   3.1844  156.580   3.2544 1.079819 4.553160 
1 1 1   13    8   17 o   93.839   1.9182   87.020   3.4976   92.775   5.7445   83.630   4.4091   96.263   2.9837   91.414   2.4116 4.848442 3.836484 
1 1 1   13    8   18 f  295.651   3.5357  876.312   20.662  870.847   27.181  883.794   31.802  294.641   4.6126  296.661   5.3600 -2.019928 7.071469 
1 1 1   13    8   19 o   69.983   1.8202   48.843   2.5420   53.530   3.7180   44.730   3.4832   73.124   2.5423   66.842   2.6056 6.281799 3.640327 
1 1 1   13    8   20 o  119.775   1.9935  143.350   4.7574  147.202   7.0801  140.179   6.4237  121.233   2.9200  118.317   2.7146 2.915077 3.986922 
1 1 1   13    8   21 o  140.890   1.9769  199.550   5.5449  208.313   7.5945  189.546   8.1146  144.228   2.6328  137.553   2.9496 6.675064 3.953720 
1 1 1   13    8   22 o  138.320   2.2672  192.663   5.8801  189.206   10.248  194.359   7.1795  137.333   3.7311  139.307   2.5769 -1.973953 4.534499 
1 1 1   13    8   23 o   94.459   2.0748   87.583   3.7459   95.566   6.4311   83.484   4.6084   97.623   3.2938   91.295   2.5239 6.327415 4.149649 
1 1 1   13    8   24 o   89.363   1.8796   78.873   3.2660   84.784   5.3624   75.387   4.1178   91.969   2.9154   86.757   2.3732 5.211906 3.759160 
1 1 1   13    8   25 o   59.798   2.2777   35.722   2.6990   34.833   3.5626   36.920   4.1350   58.939   3.0223   60.657   3.4085 -1.717850 4.555478 
1 1 1   13    8   26 o  129.120   1.8240  167.043   4.7091  162.899   6.5838  171.383   6.7384  127.481   2.5823  130.759   2.5766 -3.278374 3.647902 
1 1 1   13    8   27 o  126.092   1.9843  159.895   4.9000  157.375   7.7283  161.590   6.3364  125.218   3.0859  126.965   2.4953 -1.746574 3.968597 
1 1 1   13    8   28 f  107.424   2.1823  117.174   4.4517  120.114   5.5302  111.762   7.5031  109.436   2.5267  105.411   3.5590 4.024940 4.364679 
1 1 1   13    8   29 o   84.735   1.9688   72.588   3.2865   69.110   5.0386   75.162   4.3358   82.922   3.0381   86.547   2.5049 -3.624588 3.937628 
1 1 1   13    8   30 o   69.873   2.1966   47.004   2.9005   55.743   5.1800   43.013   3.5007   74.332   3.4843   65.413   2.6758 8.918930 4.393260 
1 1 1   13    8   31 o   58.509   2.0370   34.353   2.3784   36.694   3.5085   32.363   3.2351   60.341   2.9072   56.676   2.8540 3.665539 4.073997 
1 1 1   13    8   32 o   23.072   4.6574   5.4123   2.1462   6.9331   3.7899   4.6944   2.6040   25.206   7.1733   20.938   5.9420 4.267656 9.314750 
1 1 1   13    8   33 o   79.825   1.9673   65.166   3.0693   61.158   4.7993   67.939   3.9925   77.613   3.0919   82.038   2.4333 -4.425308 3.934540 
1 1 1   13    8   34 o   73.654   2.3710   55.565   3.4826   57.542   4.8047   53.375   5.0551   75.110   3.1985   72.199   3.5008 2.910759 4.741964 
1 1 1   13    8   35 o   18.927   5.3495   1.9007   3.4624  -3.7747   5.5032   5.6192   4.4545   15.327   7.1779   22.528   7.9338 -7.201422 10.69896 
1 1 1   13    8   36 o   15.832   6.8260   0.0000   0.0000  ?   ?    0.6626   3.9318  ?   ?    15.832   6.8260      ?      ? 
1 1 1   13    8   37 o   24.936   8.1341   0.0000   0.0000  ?   ?    7.7599   4.6552  ?   ?    24.936   8.1341      ?      ? 
1 1 1   13    8   38 f   48.426   5.1112   0.0000   0.0000  ?   ?    25.913   4.9503  ?   ?    48.426   5.1112      ?      ? 
1 1 1   13    9    0 o  208.269   4.7073  435.443   19.561  435.537   27.427  435.345   27.906  208.299   6.5980  208.239   6.7159 0.000000 0.000000 
1 1 1   13    9    1 o  142.003   1.8667  201.696   5.3012  202.225   7.5342  201.176   7.4605  142.188   2.6494  141.818   2.6303 0.3689575 3.733322 
1 1 1   13    9    2 o  282.068   3.1099  796.016   17.541  787.322   24.538  805.104   25.085  280.494   4.3741  283.642   4.4220 -3.147644 6.219869 
1 1 1   13    9    3 o  248.038   2.7714  615.277   13.743  605.586   19.120  625.635   19.767  246.019   3.8859  250.056   3.9525 -4.036865 5.542807 
1 1 1   13    9    4 o  470.824   5.4860  2227.79   51.409  2293.25   69.975  2151.02   75.779  478.417   7.3132  463.231   8.1794 15.18546 10.97204 
1 1 1   13    9    5 o  413.371   4.4780  1709.72   36.996  1672.62   51.181  1750.32   53.539  408.686   6.2616  418.057   6.4033 -9.371429 8.956027 
1 1 1   13    9    6 o  486.385   5.2487  2370.45   51.055  2384.79   72.638  2356.46   71.774  487.836   7.4450  484.935   7.4004 2.901062 10.49731 
1 1 1   13    9    7 o  267.868   2.9905  716.699   15.998  742.143   23.395  694.348   21.926  272.323   4.2954  263.414   4.1619 8.908966 5.980973 
1 1 1   13    9    8 o  352.343   4.1581  1241.01   28.912  1257.41   44.821  1229.32   37.836  354.292   6.3254  350.394   5.3990 3.897186 8.316249 
1 1 1   13    9    9 o  331.440   3.6274  1099.77   24.043  1089.69   33.718  1110.20   34.292  329.896   5.1104  332.983   5.1492 -3.087402 7.254713 
1 1 1   13    9   10 f  216.555   2.8986  468.296   12.538  447.511   17.214  491.782   18.299  211.450   4.0705  221.660   4.1277 -10.20973 5.797152 
1 1 1   13    9   11 o  234.785   2.8897  552.735   13.452  544.479   20.329  559.166   17.942  233.206   4.3586  236.363   3.7953 -3.157150 5.779415 
1 1 1   13    9   12 o  219.698   2.7127  484.612   11.872  463.946   17.360  502.770   16.272  215.273   4.0320  224.123   3.6301 -8.850266 5.425416 
1 1 1   13    9   13 o  187.819   2.3991  354.161   8.9763  338.361   13.111  368.103   12.316  183.855   3.5655  191.784   3.2108 -7.928406 4.798114 
1 1 1   13    9   14 o  185.370   2.5392  343.635   9.3994  337.809   12.896  350.237   13.728  183.700   3.5102  187.040   3.6699 -3.339569 5.078308 
1 1 1   13    9   15 o  282.660   3.8615  788.532   20.148  768.551   24.071  835.286   36.821  276.944   4.3458  288.376   6.3842 -11.43237 7.722960 
1 1 1   13    9   16 o  211.824   2.6419  448.864   11.054  445.740   14.513  453.181   17.061  210.975   3.4395  212.674   4.0110 -1.699081 5.283773 
1 1 1   13    9   17 o  100.294   1.6578  100.057   3.3137   93.495   4.4648  108.104   4.9444   96.656   2.3096  103.932   2.3787 -7.275299 3.315503 
1 1 1   13    9   18 o  131.841   1.7808  173.628   4.6899  181.421   6.8411  166.718   6.4419  134.625   2.5408  129.057   2.4958 5.568268 3.561519 
1 1 1   13    9   19 o  169.041   2.1930  286.868   7.3664  292.181   9.9243  280.349   10.993  170.805   2.9052  167.276   3.2858 3.529205 4.385940 
1 1 1   13    9   20 o  100.676   1.9201  101.444   3.8576  102.288   5.6574  100.711   5.2738  101.063   2.7990  100.289   2.6293 0.7735901 3.840234 
1 1 1   13    9   21 f  156.469   2.1065  246.140   6.5632  256.609   8.9940  234.214   9.5992  160.057   2.8096  152.881   3.1394 7.175415 4.213073 
1 1 1   13    9   22 o  201.747   2.7214  408.327   10.977  401.805   15.285  415.272   15.774  200.090   3.8196  203.404   3.8775 -3.314117 5.442828 
1 1 1   13    9   23 o   69.855   1.9769   48.573   2.7515   52.730   4.1158   45.214   3.6998   72.536   2.8371   67.173   2.7539 5.363594 3.953854 
1 1 1   13    9   24 o   84.413   1.9270   71.245   3.1727   72.120   5.0991   70.693   4.0528   84.816   3.0060   84.011   2.4121 0.8052902 3.854088 
1 1 1   13    9   25 o  149.095   1.9258  222.679   5.7377  226.099   8.3116  219.566   7.9305  150.182   2.7672  148.008   2.6791 2.174316 3.851594 
1 1 1   13    9   26 o   72.550   1.9216   52.507   2.7792   56.012   4.1390   49.630   3.7504   74.740   2.7690   70.360   2.6652 4.379784 3.843215 
1 1 1   13    9   27 o   66.742   2.3712   44.610   3.1483   46.112   4.7349   43.419   4.2150   67.732   3.4954   65.751   3.2053 1.980751 4.742489 
1 1 1   13    9   28 o   83.576   2.1271   70.340   3.5432   67.413   5.1640   72.944   4.8705   81.911   3.1522   85.241   2.8569 -3.330276 4.254207 
1 1 1   13    9   29 o  102.662   1.8987  105.469   3.8098  107.695   6.0989  104.045   4.8789  103.501   2.9463  101.824   2.3958 1.677696 3.797416 
1 1 1   13    9   30 o   90.050   2.4061   84.621   4.0502   73.231   6.8404   90.769   5.0259   85.071   4.0204   95.029   2.6444 -9.957771 4.812129 
1 1 1   13    9   31 o   28.614   4.1787   9.9524   2.1377   5.5704   3.9369   11.784   2.5456   23.137   7.4771   34.092   3.7335 -10.95441 8.357361 
1 1 1   13    9   32 o   37.662   3.5130   15.108   2.5499   12.291   3.9205   17.173   3.3568   34.332   5.7097   40.992   4.0945 -6.659981 7.026082 
1 1 1   13    9   33 f   43.815   3.1951   20.470   2.6971   15.007   3.9371   25.301   3.7022   37.899   5.1942   49.731   3.7223 -11.83241 6.390225 
1 1 1   13    9   34 o   34.401   4.4275   13.097   2.9329   14.006   3.9089   11.927   4.4366   36.377   5.3728   32.424   7.0388 3.952137 8.855042 
1 1 1   13    9   35 o   12.491   5.7474   0.0000   0.0000  ?   ?   -1.9391   3.3211  ?   ?    12.491   5.7474      ?      ? 
1 1 1   13    9   36 o   19.615   7.4005   0.0000   0.0000  ?   ?    3.9684   3.9610  ?   ?    19.615   7.4005      ?      ? 
1 1 1   13    9   37 o   44.769   5.3887   0.0000   0.0000  ?   ?    22.124   4.8250  ?   ?    44.769   5.3887      ?      ? 
1 1 1   13    9   38 o   18.709   7.6353   0.0000   0.0000  ?   ?    3.4652   4.5233  ?   ?    18.709   7.6353      ?      ? 
1 1 1   13   10    0 o  256.582   4.0488  659.100   20.736  646.035   28.620  673.535   30.083  253.912   5.6421  259.252   5.8084 0.000000 0.000000 
1 1 1   13   10    1 o  326.062   3.5676  1064.13   23.265  1067.01   32.978  1061.29   32.827  326.500   5.0503  325.624   5.0406 0.8761292 7.135285 
1 1 1   13   10    2 o  401.993   4.3609  1617.66   35.052  1641.23   50.267  1595.35   48.902  404.838   6.2083  399.147   6.1259 5.690979 8.721793 
1 1 1   13   10    3 o  510.028   5.4958  2606.95   56.059  2619.26   79.640  2594.85   78.923  511.220   7.7892  508.837   7.7553 2.382935 10.99167 
1 1 1   13   10    4 f  210.542   2.6361  443.068   10.965  440.689   14.406  446.344   16.906  209.880   3.4320  211.205   4.0023 -1.325592 5.272291 
1 1 1   13   10    5 o  168.746   2.0986  284.685   7.0796  290.302   10.193  279.449   9.8409  170.353   2.9916  167.139   2.9439 3.213730 4.197187 
1 1 1   13   10    6 o  282.895   3.1321  800.927   17.721  804.310   25.153  797.593   24.970  283.488   4.4363  282.303   4.4226 1.185425 6.264215 
1 1 1   13   10    7 o  410.389   4.4532  1685.68   36.527  1648.22   50.555  1726.59   52.835  405.631   6.2316  415.147   6.3634 -9.515930 8.906487 
1 1 1   13   10    8 o  455.080   5.3300  2076.09   47.971  2081.12   73.571  2072.37   63.271  455.466   8.0765  454.694   6.9575 0.7723083 10.66005 
1 1 1   13   10    9 o  298.617   3.7930  892.879   22.648  903.815   32.434  882.472   31.639  300.398   5.3985  296.836   5.3294 3.562195 7.585971 
1 1 1   13   10   10 o  160.549   2.2417  253.401   7.0295  278.300   11.443  238.309   8.9088  166.764   3.4308  154.334   2.8862 12.43040 4.483396 
1 1 1   13   10   11 o  241.351   3.2718  583.862   15.588  465.752   21.524  714.143   22.606  215.631   4.9909  267.072   4.2321 -51.44164 6.543681 
1 1 1   13   10   12 o  264.106   3.6127  697.811   17.956  702.166   31.263  695.667   21.936  264.632   5.9068  263.581   4.1611 1.050903 7.225348 
1 1 1   13   10   13 o  258.329   2.8859  668.021   14.907  677.822   21.364  658.722   20.810  260.173   4.1057  256.485   4.0567 3.687622 5.771771 
1 1 1   13   10   14 o  127.929   1.9303  161.319   4.8588  177.079   7.7256  151.006   6.2495  133.014   2.9040  122.844   2.5437 10.17004 3.860540 
1 1 1   13   10   15 o  166.354   2.3394  275.396   7.7481  260.413   10.376  294.281   11.649  161.277   3.2168  171.432   3.3975 -10.15521 4.678816 
1 1 1   13   10   16 o  108.975   1.8854  119.268   4.0601  121.575   5.3722  116.196   6.2000  110.217   2.4371  107.734   2.8774 2.482811 3.770816 
1 1 1   13   10   17 o   64.387   1.9531   41.604   2.5087   44.374   3.5150   38.728   3.5815   66.580   2.6397   62.194   2.8793 4.385864 3.906199 
1 1 1   13   10   18 o  180.491   2.3288  327.634   8.3529  339.236   11.315  313.740   12.383  184.037   3.0741  176.945   3.4990 7.092194 4.657613 
1 1 1   13   10   19 o  156.212   2.7631  244.362   8.6326  244.362   8.6326  ?   ?   156.212   2.7631  ?   ?       ?      ? 
1 1 1   13   10   20 o  105.196   1.6875  110.421   3.5438  116.983   5.2081  104.763   4.8361  108.095   2.4090  102.296   2.3638 5.799477 3.375019 
1 1 1   13   10   21 f   82.582   2.0663   67.686   3.3857   73.244   5.1944   63.581   4.4642   85.495   3.0379   79.668   2.8017 5.826691 4.132600 
1 1 1   13   10   22 o   81.792   1.8131   67.151   2.9475   65.683   4.3954   68.351   3.9732   80.970   2.7142   82.614   2.4047 -1.644203 3.626206 
1 1 1   13   10   23 o  108.086   1.7211  117.083   3.7181  114.848   5.3215  119.215   5.1970  107.074   2.4850  109.099   2.3818 -2.024796 3.442100 
1 1 1   13   10   24 o   58.378   2.1274   33.784   2.4697   38.248   3.7365   30.320   3.2912   61.764   3.0248   54.992   2.9924 6.771233 4.254893 
1 1 1   13   10   25 o  152.739   2.1352  233.650   6.4539  231.464   8.5123  236.605   9.8979  151.934   2.8013  153.544   3.2231 -1.610931 4.270367 
1 1 1   13   10   26 o  155.206   1.9847  241.618   6.1595  238.460   8.7563  244.712   8.6661  154.197   2.8393  156.215   2.7738 -2.018372 3.969331 
1 1 1   13   10   27 o   67.055   2.1698   45.500   2.8814   52.311   4.0501   38.519   4.1001   72.199   2.8048   61.911   3.3113 10.28748 4.339563 
1 1 1   13   10   28 o   92.688   2.0126   84.989   3.5666   90.578   6.0880   82.069   4.4008   94.921   3.2069   90.454   2.4326 4.467155 4.025141 
1 1 1   13   10   29 o  101.195   2.1209   99.761   4.1154  114.499   7.0778   92.233   5.0584  106.589   3.3202   95.802   2.6400 10.78701 4.241841 
1 1 1   13   10   30 o   52.745   3.3109   28.589   2.8804   27.772   6.1112   28.822   3.2659   52.000   5.8762   53.491   3.0528 -1.491508 6.621843 
1 1 1   13   10   31 o   57.246   2.2798   33.060   2.4132   33.324   4.3405   32.942   2.9033   57.293   3.7880   57.200   2.5378 0.9233475E-01 4.559546 
1 1 1   13   10   32 o   67.447   2.4298   47.187   2.7385   44.582   5.6642   47.982   3.1284   65.884   4.2986   69.010   2.2666 -3.125999 4.859613 
1 1 1   13   10   33 o   70.875   2.5304   51.244   3.3872   51.852   5.8507   50.937   4.1542   70.928   4.1244   70.823   2.9329 0.1050034 5.060891 
1 1 1   13   10   34 o   35.514   4.1680   13.775   2.8805   14.191   3.9383   13.297   4.2239   36.505   5.3941   34.523   6.3556 1.982216 8.336042 
1 1 1   13   10   35 o   25.278   6.5909   0.0000   0.0000  ?   ?    7.3621   3.3660  ?   ?    25.278   6.5909      ?      ? 
1 1 1   13   10   36 o   21.376   7.0028   0.0000   0.0000  ?   ?    5.3302   3.4503  ?   ?    21.376   7.0028      ?      ? 
1 1 1   13   10   37 o   39.071   5.8429   0.0000   0.0000  ?   ?    17.276   4.5658  ?   ?    39.071   5.8429      ?      ? 
1 1 1   13   11    0 o  565.889   8.6761  3214.24   98.055  3279.44  141.052  3153.26  136.406  571.431   12.355  560.348   12.184 0.000000 0.000000 
1 1 1   13   11    1 o  221.648   2.7352  491.014   11.993  487.879   15.810  495.262   18.405  220.825   3.5797  222.472   4.1365 -1.646301 5.470353 
1 1 1   13   11    2 o  454.964   4.9166  2073.33   44.729  2049.93   62.523  2097.87   64.015  452.340   6.9111  457.588   6.9949 -5.247772 9.833170 
1 1 1   13   11    3 o  486.653   5.2538  2373.28   51.131  2392.97   72.899  2354.21   71.735  488.635   7.4595  484.671   7.4004 3.964905 10.50764 
1 1 1   13   11    4 o  385.927   4.8489  1490.55   37.394  1533.03   54.267  1452.14   51.601  391.148   6.9369  380.706   6.7770 10.44235 9.697828 
1 1 1   13   11    5 o  313.379   3.9807  983.293   24.947  993.578   35.573  973.340   34.995  314.990   5.6467  311.768   5.6123 3.221832 7.961384 
1 1 1   13   11    6 o  133.587   1.9411  178.128   5.1802  169.807   7.1272  187.447   7.5423  130.287   2.7352  136.887   2.7550 -6.599579 3.882144 
1 1 1   13   11    7 o  135.375   2.1173  184.233   5.6841  191.037   7.6438  175.816   8.5016  138.189   2.7657  132.561   3.2067 5.628052 4.234610 
1 1 1   13   11    8 o  322.217   4.0849  1040.08   26.322  1045.37   37.546  1034.97   36.911  323.020   5.8118  321.415   5.7420 1.604156 8.169881 
1 1 1   13   11    9 o  214.640   2.6583  462.240   11.356  473.823   15.428  448.545   16.775  217.592   3.5452  211.688   3.9622 5.903824 5.316646 
1 1 1   13   11   10 o   66.399   2.2999   44.483   3.0288   49.374   4.1959   39.161   4.3766   70.245   2.9866   62.553   3.4983 7.692600 4.599781 
1 1 1   13   11   11 o  172.247   2.2725  297.657   7.7957  288.003   11.457  305.979   10.638  169.633   3.3770  174.861   3.0418 -5.228119 4.544983 
1 1 1   13   11   12 o   88.471   2.0330   78.387   3.5767   77.716   5.3404   78.933   4.8165   88.124   3.0300   88.818   2.7114 -0.6942520 4.066064 
1 1 1   13   11   13 o  262.908   3.1506  694.459   16.501  666.964   24.150  718.535   22.599  257.987   4.6804  267.828   4.2189 -9.840637 6.301192 
1 1 1   13   11   14 o  127.759   1.8233  163.049   4.6532  169.250   6.7867  157.547   6.3923  130.046   2.6093  125.472   2.5473 4.574539 3.646571 
1 1 1   13   11   15 o  175.129   2.2768  307.273   7.8831  308.207   10.399  306.011   12.087  175.460   2.9634  174.799   3.4574 0.6613312 4.553638 
1 1 1   13   11   16 o  176.021   2.5979  311.542   8.6292  313.806   10.597  307.087   14.865  177.031   2.9931  175.012   4.2470 2.019714 5.195727 
1 1 1   13   11   17 f  147.061   1.8827  216.220   5.5327  223.518   8.0278  209.618   7.6358  149.420   2.6863  144.702   2.6385 4.717834 3.765368 
1 1 1   13   11   18 o  126.062   1.7419  159.090   4.3918  159.189   6.2031  158.990   6.2188  126.102   2.4596  126.023   2.4673 0.7924652E-01 3.483835 
1 1 1   13   11   19 o  127.488   1.8811  163.163   4.7672  166.786   6.4380  158.764   7.0932  129.070   2.4940  125.907   2.8168 3.162521 3.762271 
1 1 1   13   11   20 o   83.137   1.7005   69.226   2.8265   67.790   4.0217   70.627   3.9733   82.283   2.4438   83.991   2.3653 -1.708031 3.401021 
1 1 1   13   11   21 o  165.104   2.6116  273.502   8.5147  273.481   11.189  273.532   13.124  165.140   3.3878  165.068   3.9755 0.7206726E-01 5.223137 
1 1 1   13   11   22 o  101.341   1.7894  102.852   3.5906  103.042   5.4803  102.708   4.7528  101.411   2.7020  101.271   2.3466 0.1405716 3.578729 
1 1 1   13   11   23 o   95.727   1.8617   91.850   3.5456   92.158   4.7801   91.474   5.2866   95.915   2.4918   95.539   2.7667 0.3759003 3.723407 
1 1 1   13   11   24 o  150.930   2.3108  232.100   6.8275  249.462   8.9983  208.542   10.481  157.745   2.8522  144.115   3.6365 13.62975 4.621572 
1 1 1   13   11   25 f  118.554   1.8054  139.398   4.2527  153.764   6.4839  128.553   5.6337  123.851   2.6176  113.257   2.4871 10.59430 3.610783 
1 1 1   13   11   26 o  108.145   1.7577  115.927   3.7767  128.824   5.7598  106.201   5.0020  113.356   2.5406  102.933   2.4297 10.42247 3.515436 
1 1 1   13   11   27 o   66.947   2.1106   45.018   2.8245   46.688   3.9944   43.348   3.9945   68.194   2.9287   65.699   3.0400 2.494942 4.221235 
1 1 1   13   11   28 o   89.185   2.0310   79.977   3.5095   79.593   5.7145   80.209   4.4468   88.962   3.2118   89.407   2.4869 -0.4447479 4.062000 
1 1 1   13   11   29 o   93.198   2.6638   83.415   3.9654   95.152   9.1507   80.701   4.4001   96.759   4.7286   89.637   2.4544 7.122200 5.327638 
1 1 1   13   11   30 o  110.231   2.2628  119.920   4.1189  127.496   8.9394  117.879   4.6409  112.114   3.9868  108.348   2.1417 3.765793 4.525589 
1 1 1   13   11   31 o   41.789   2.9868   17.431   2.3323   18.926   4.1831   16.757   2.8095   42.922   4.8729   40.657   3.4552 2.264690 5.973575 
1 1 1   13   11   32 o   41.233   3.0699   17.093   2.4538   19.178   4.0889   15.920   3.0675   43.034   4.7507   39.432   3.8896 3.602131 6.139881 
1 1 1   13   11   33 o   40.200   3.2990   16.458   2.6210   19.637   4.1023   14.265   3.4071   43.383   4.7279   37.016   4.6021 6.366722 6.597928 
1 1 1   13   11   34 o   35.018   3.9162   13.356   2.6631   12.726   3.9354   13.888   3.6170   33.834   6.0324   36.202   4.9956 -2.367893 7.832374 
1 1 1   13   11   35 o   28.772   6.1414   0.0000   0.0000  ?   ?    9.4194   3.4300  ?   ?    28.772   6.1414      ?      ? 
1 1 1   13   11   36 o   36.728   4.8070   0.0000   0.0000  ?   ?    14.500   3.5310  ?   ?    36.728   4.8070      ?      ? 
1 1 1   13   11   37 o   51.123   4.7070   0.0000   0.0000  ?   ?    28.361   4.8127  ?   ?    51.123   4.7070      ?      ? 
1 1 1   13   12    0 o  344.845   5.3490  1192.08   36.843  1179.67   51.446  1205.15   52.789  343.007   7.5073  346.683   7.6216 0.000000 0.000000 
1 1 1   13   12    1 o  361.348   4.2488  1309.39   30.460  1294.78   45.950  1320.85   40.684  359.510   6.3906  363.185   5.6009 -3.675659 8.497645 
1 1 1   13   12    2 o  273.434   3.2852  748.487   17.805  747.601   27.041  749.166   23.657  273.274   4.9476  273.595   4.3234 -0.3211365 6.570459 
1 1 1   13   12    3 o  276.743   3.0788  765.583   17.025  745.951   23.466  787.402   24.738  273.005   4.2977  280.482   4.4099 -7.476196 6.157688 
1 1 1   13   12    4 o  388.417   4.2178  1510.94   32.760  1527.93   46.838  1494.67   45.839  390.551   5.9963  386.284   5.9334 4.267883 8.435692 
1 1 1   13   12    5 o  386.012   4.5446  1485.80   34.496  1454.13   44.644  1532.73   54.343  381.000   5.8588  391.024   6.9488 -10.02441 9.089134 
1 1 1   13   12    6 o  235.315   2.6773  554.150   12.600  555.800   17.878  552.521   17.760  235.663   3.7932  234.967   3.7792 0.6955566 5.354535 
1 1 1   13   12    7 o  345.343   4.3814  1194.49   30.249  1168.98   42.043  1221.87   43.555  341.528   6.1552  349.159   6.2371 -7.630798 8.762863 
1 1 1   13   12    8 o  534.565   6.6791  2872.54   71.385  2915.11  102.553  2832.53   99.426  538.380   9.5242  530.750   9.3666 7.630859 13.35827 
1 1 1   13   12    9 o  341.324   3.7306  1167.21   25.466  1174.79   36.232  1159.80   35.800  342.418   5.2906  340.230   5.2612 2.188141 7.461297 
1 1 1   13   12   10 o  150.774   1.9752  227.354   5.9536  223.892   8.2773  231.064   8.5695  149.586   2.7667  151.962   2.8196 -2.375305 3.950333 
1 1 1   13   12   11 f  165.332   2.3751  273.607   7.8530  274.630   11.041  272.558   11.172  165.646   3.3327  165.018   3.3850 0.6283112 4.750298 
1 1 1   13   12   12 o  193.691   2.6364  375.676   10.212  378.471   14.386  372.837   14.499  194.419   3.6998  192.962   3.7568 1.456161 5.272794 
1 1 1   13   12   13 o  161.046   2.1903  259.287   6.9637  261.812   10.771  257.474   9.1279  161.705   3.3304  160.387   2.8456 1.318253 4.380535 
1 1 1   13   12   14 o  226.743   2.5732  514.890   11.668  520.289   16.635  509.663   16.370  227.911   3.6495  225.574   3.6285 2.337173 5.146340 
1 1 1   13   12   15 o  205.756   2.5677  424.908   10.479  430.284   14.000  418.058   15.803  207.265   3.3774  204.248   3.8686 3.017349 5.135445 
1 1 1   13   12   16 o  181.833   2.1542  330.986   7.8325  336.725   11.217  325.524   10.942  183.370   3.0584  180.296   3.0345 3.073685 4.308405 
1 1 1   13   12   17 o  155.522   2.0939  241.732   6.4342  239.040   8.4445  245.459   9.9346  154.509   2.7327  156.535   3.1733 -2.025436 4.187770 
1 1 1   13   12   18 o   61.988   2.0970   38.598   2.5750   39.329   3.4319   37.656   3.8953   62.669   2.7381   61.307   3.1769 1.362125 4.193985 
1 1 1   13   12   19 o  150.488   1.9067  226.706   5.7370  230.810   8.2351  222.836   7.9968  151.809   2.7123  149.167   2.6805 2.642548 3.813374 
1 1 1   13   12   20 o  128.081   1.7716  164.175   4.5343  166.731   6.5673  161.847   6.2681  129.030   2.5449  127.132   2.4652 1.898010 3.543117 
1 1 1   13   12   21 o  182.122   2.7671  327.085   9.7373  355.338   16.281  311.353   12.150  188.057   4.3288  176.186   3.4480 11.87128 5.534187 
1 1 1   13   12   22 o  126.369   2.1335  158.288   5.3451  173.478   8.2417  147.260   7.0221  131.530   3.1330  121.208   2.8967 10.32178 4.266932 
1 1 1   13   12   23 f   96.146   1.7403   92.604   3.3448   92.545   4.8061   92.659   4.6578   96.114   2.5002   96.179   2.4214 -0.6477356E-01 3.480557 
1 1 1   13   12   24 o   64.359   2.1456   41.314   2.7536   45.756   4.0650   37.548   3.7432   67.540   3.0093   61.179   3.0592 6.360809 4.291274 
1 1 1   13   12   25 o   50.816   2.4777   25.893   2.5038   29.857   3.6278   22.288   3.4599   54.534   3.3261   47.097   3.6732 7.437069 4.955328 
1 1 1   13   12   26 o   52.370   2.5769   27.887   2.6638   29.986   3.5805   25.284   3.9864   54.631   3.2770   50.109   3.9777 4.522087 5.153749 
1 1 1   13   12   27 o   49.906   2.4537   24.137   2.3927   32.966   3.7781   18.224   3.0918   57.262   3.2990   42.551   3.6330 14.71094 4.907336 
1 1 1   13   12   28 o   85.437   2.2210   73.710   3.7352   72.008   5.7844   74.927   4.8919   84.537   3.4212   86.336   2.8331 -1.798767 4.441938 
1 1 1   13   12   29 o   91.353   2.3097   83.925   3.7341   84.521   7.2286   83.708   4.3611   91.407   3.9541   91.299   2.3884 0.1076279 4.619427 
1 1 1   13   12   30 o   42.237   3.1026   18.320   2.3546   17.872   4.4046   18.499   2.7861   41.692   5.2823   42.782   3.2561 -1.090012 6.205229 
1 1 1   13   12   31 o   46.418   2.6562   21.185   2.3140   24.162   4.1583   19.850   2.7851   48.571   4.2807   44.265   3.1459 4.305843 5.312343 
1 1 1   13   12   32 o   45.484   2.8055   19.948   2.4488   25.959   4.2616   16.985   2.9922   50.208   4.2439   40.761   3.6704 9.446434 5.610934 
1 1 1   13   12   33 o   23.615   5.0912   6.1378   2.5864   7.1754   4.0751   5.4379   3.3468   25.088   7.5269   22.142   6.8577 2.945276 10.18247 
1 1 1   13   12   34 o   82.057   2.4314   67.816   3.7729   73.899   6.6107   64.877   4.5947   84.380   3.9172   79.733   2.8813 4.647537 4.862745 
1 1 1   13   12   35 o   28.251   7.6830   0.0000   0.0000  ?   ?    9.7461   4.4551  ?   ?    28.251   7.6830      ?      ? 
1 1 1   13   12   36 o   20.888   7.0508   0.0000   0.0000  ?   ?    5.0844   3.4978  ?   ?    20.888   7.0508      ?      ? 
1 1 1   13   12   37 o   24.563   8.6718   0.0000   0.0000  ?   ?    8.1531   5.3248  ?   ?    24.563   8.6718      ?      ? 
1 1 1   13   13    0 o   88.584   2.8010   78.461   4.8311   76.611   6.1798   81.368   7.7472   87.298   3.5522   89.871   4.3317 0.000000 0.000000 
1 1 1   13   13    1 o  322.104   3.5439  1038.81   22.829  1034.42   32.150  1043.27   32.423  321.419   5.0012  322.790   5.0223 -1.370911 7.087751 
1 1 1   13   13    2 o  375.753   4.4103  1414.44   32.803  1412.58   43.381  1416.93   50.129  375.518   5.7762  375.987   6.6664 -0.4695435 8.820673 
1 1 1   13   13    3 o  446.846   5.2276  1996.48   46.052  1967.34   60.051  2038.08   71.756  443.003   6.7777  450.689   7.9607 -7.685547 10.45512 
1 1 1   13   13    4 o  322.036   3.5345  1038.38   22.763  1029.80   31.909  1047.26   32.481  320.685   4.9751  323.388   5.0220 -2.702606 7.069088 
1 1 1   13   13    5 o  449.226   5.2663  2024.63   46.828  2024.88   61.951  2024.29   71.528  449.363   6.8932  449.090   7.9636 0.2733459 10.53257 
1 1 1   13   13    6 o  342.143   4.0516  1170.74   27.380  1158.84   35.909  1187.25   42.317  340.124   5.2788  344.161   6.1478 -4.037659 8.103177 
1 1 1   13   13    7 o  191.890   2.6060  364.762   9.9288  338.944   13.117  399.405   15.194  184.026   3.5638  199.754   3.8032 -15.72823 5.212003 
1 1 1   13   13    8 o  204.544   2.7885  418.878   11.407  414.167   16.142  423.578   16.122  203.394   3.9681  205.695   3.9188 -2.300781 5.576987 
1 1 1   13   13    9 o  129.954   1.9124  168.471   4.9630  179.200   7.2586  159.051   6.8014  133.827   2.7119  126.080   2.6972 7.747322 3.824862 
1 1 1   13   13   10 o  336.449   3.9681  1137.31   26.527  1112.40   39.615  1157.57   35.717  333.048   5.9473  339.850   5.2548 -6.801300 7.936187 
1 1 1   13   13   11 o  212.393   2.6278  452.949   11.122  434.210   16.229  469.544   15.273  208.226   3.8971  216.561   3.5262 -8.335098 5.255604 
1 1 1   13   13   12 o  310.758   3.6837  967.471   22.637  976.470   34.789  960.863   29.812  311.941   5.5761  309.575   4.8150 2.365936 7.367310 
1 1 1   13   13   13 o  252.938   3.0665  640.027   15.309  633.836   20.044  648.697   23.719  251.517   3.9845  254.358   4.6624 -2.840729 6.133076 
1 1 1   13   13   14 o   76.503   2.0616   58.638   3.1351   58.230   4.6925   58.967   4.2136   76.258   3.0768   76.749   2.7450 -0.4915390 4.123294 
1 1 1   13   13   15 o   98.232   1.8585   96.911   3.5946   98.460   4.7086   94.747   5.5652   99.185   2.3736   97.278   2.8605 1.907051 3.717031 
1 1 1   13   13   16 o  178.144   2.3106  318.785   8.1708  310.493   12.242  325.446   10.973  176.028   3.4773  180.260   3.0435 -4.232040 4.621118 
1 1 1   13   13   17 f  138.180   1.9545  191.751   5.3660  196.427   7.2381  186.046   7.9955  140.067   2.5838  136.292   2.9332 3.775467 3.908951 
1 1 1   13   13   18 o  148.801   2.0367  222.192   6.0190  225.438   8.0832  218.153   9.0176  150.038   2.6937  147.564   3.0555 2.474503 4.073339 
1 1 1   13   13   19 o  121.704   1.7345  148.283   4.2216  150.476   6.0186  146.159   5.9232  122.589   2.4548  120.818   2.4513 1.770981 3.469101 
1 1 1   13   13   20 o  115.480   1.7145  133.387   3.9558  137.127   5.7497  130.025   5.4510  117.013   2.4569  113.947   2.3919 3.066124 3.428903 
1 1 1   13   13   21 o   87.791   1.9303   74.698   3.2582   86.265   5.5742   68.696   4.0155   92.766   3.0045   82.817   2.4243 9.948448 3.860590 
1 1 1   13   13   22 o   45.299   3.0580   20.319   2.6503   21.674   4.5174   19.609   3.2728   46.401   4.8678   44.197   3.7025 2.204369 6.115936 
1 1 1   13   13   23 o  112.364   2.0669  125.162   4.6048  137.211   7.0977  116.404   6.0511  116.970   3.0340  107.759   2.8077 9.210930 4.133790 
1 1 1   13   13   24 o   45.521   2.9798   21.165   2.6578   22.758   3.5108   19.027   4.0678   47.591   3.6886   43.451   4.6809 4.139694 5.959563 
1 1 1   13   13   25 o  117.747   1.8941  139.278   4.4512  148.598   6.2662  129.785   6.3241  121.743   2.5735  113.751   2.7798 7.991646 3.788183 
1 1 1   13   13   26 o   78.489   1.8938   61.687   2.9694   64.303   4.3297   59.363   4.0801   80.055   2.7042   76.924   2.6520 3.131470 3.787599 
1 1 1   13   13   27 o  150.836   2.1656  225.042   6.3031  242.209   10.553  215.523   7.8587  155.148   3.4011  146.524   2.6817 8.624344 4.331167 
1 1 1   13   13   28 o   55.913   2.7812   32.739   2.5824   29.574   5.3301   33.710   2.9520   53.902   4.9443   57.923   2.5482 -4.021248 5.562317 
1 1 1   13   13   29 o   29.085   4.8403   10.507   2.6110   4.8383   5.3881   12.247   2.9849   23.443   8.6744   34.727   4.2976 -11.28457 9.680650 
1 1 1   13   13   30 o   29.455   4.2990   10.252   2.2195   6.8426   4.2176   11.558   2.6102   25.186   7.6778   33.723   3.8700 -8.536959 8.597961 
1 1 1   13   13   31 o   61.497   2.1659   37.258   2.4333   41.065   4.5639   35.746   2.8761   63.467   3.5955   59.527   2.4158 3.940071 4.331720 
1 1 1   13   13   32 o   48.422   2.7577   23.506   2.5412   26.065   4.4111   22.236   3.1089   50.166   4.3966   46.679   3.3301 3.486641 5.515353 
1 1 1   13   13   33 f   41.342   3.2890   17.474   2.6673   20.275   4.3106   15.736   3.3953   43.846   4.9157   38.838   4.3711 5.007740 6.578040 
1 1 1   13   13   34 o   42.132   3.7692   19.658   2.9097   17.311   5.0670   20.812   3.5541   39.551   6.4056   44.712   3.9744 -5.160416 7.538426 
1 1 1   13   13   35 o   36.034   6.6637   0.0000   0.0000  ?   ?    15.122   4.6216  ?   ?    36.034   6.6637      ?      ? 
1 1 1   13   13   36 o   35.300   5.2034   0.0000   0.0000  ?   ?    13.757   3.6736  ?   ?    35.300   5.2034      ?      ? 
1 1 1   13   14    0 o  200.788   3.3565  403.915   13.451  399.757   18.598  408.475   19.477  199.712   4.6618  201.865   4.8303 0.000000 0.000000 
1 1 1   13   14    1 o  340.154   3.7178  1158.93   25.292  1155.81   35.651  1162.09   35.888  339.694   5.2474  340.613   5.2682 -0.9193115 7.435692 
1 1 1   13   14    2 o  225.615   2.5856  509.366   11.666  505.532   16.346  513.347   16.654  224.751   3.6364  226.479   3.6767 -1.728439 5.171235 
1 1 1   13   14    3 o  127.586   1.9091  162.858   4.8712  164.570   6.8917  161.148   6.8861  128.256   2.6867  126.915   2.7129 1.341339 3.818129 
1 1 1   13   14    4 o  184.676   2.4044  342.164   8.8313  350.154   11.957  332.575   13.099  187.062   3.1961  182.290   3.5930 4.771988 4.808803 
1 1 1   13   14    5 o  197.932   3.4257  416.603   12.445  465.428   15.425  325.550   21.064  215.644   3.5764  180.220   5.8439 35.42380 6.851449 
1 1 1   13   14    6 o  129.122   1.9884  167.286   5.1109  172.287   6.9624  161.442   7.5263  131.224   2.6529  127.019   2.9626 4.205193 3.976802 
1 1 1   13   14    7 o  189.611   2.5753  358.943   9.7472  345.446   13.294  374.630   14.333  185.770   3.5782  193.452   3.7046 -7.681259 5.150503 
1 1 1   13   14    8 o  169.063   2.3285  285.736   7.7478  287.928   12.107  284.215   10.083  169.599   3.5692  168.527   2.9915 1.071930 4.657047 
1 1 1   13   14    9 o  289.433   3.4281  840.062   19.808  778.371   27.906  902.711   28.122  278.695   5.0065  300.170   4.6843 -21.47549 6.856226 
1 1 1   13   14   10 o  298.432   3.5545  892.929   21.006  892.763   32.031  893.053   27.825  298.354   5.3680  298.510   4.6606 -0.1559143 7.108961 
1 1 1   13   14   11 o  241.512   2.9306  584.091   14.018  586.758   21.390  582.084   18.558  241.962   4.4201  241.061   3.8492 0.9009247 5.861238 
1 1 1   13   14   12 o  186.903   2.2143  349.677   8.2759  345.671   11.581  353.858   11.831  185.811   3.1163  187.996   3.1466 -2.185318 4.428591 
1 1 1   13   14   13 o  206.261   2.5844  427.027   10.558  432.092   14.033  420.421   16.025  207.702   3.3783  204.821   3.9120 2.880356 5.168808 
1 1 1   13   14   14 o   73.285   2.0827   53.692   3.0461   55.007   4.4786   52.560   4.1551   74.116   3.0214   72.454   2.8674 1.662277 4.165435 
1 1 1   13   14   15 o  165.324   2.2097  270.660   7.1442  259.707   9.1058  288.198   11.522  161.047   2.8271  169.600   3.3969 -8.553543 4.419424 
1 1 1   13   14   16 o  122.467   1.9406  150.303   4.7080  149.314   7.1575  151.058   6.2506  122.099   2.9310  122.834   2.5443 -0.7344208 3.881288 
1 1 1   13   14   17 o  179.239   2.2924  322.825   8.1890  335.441   11.262  308.669   11.929  182.984   3.0773  175.495   3.3987 7.489182 4.584835 
1 1 1   13   14   18 o  127.142   1.8840  161.262   4.7402  157.709   6.2345  166.131   7.2977  125.501   2.4839  128.783   2.8333 -3.282188 3.767920 
1 1 1   13   14   19 o  125.818   2.1415  157.949   5.0851  156.547   6.2206  160.773   8.8284  125.025   2.4877  126.610   3.4865 -1.585121 4.283014 
1 1 1   13   14   20 o  146.676   2.0112  214.053   5.8129  224.305   9.1230  207.047   7.5422  149.588   3.0494  143.763   2.6231 5.825058 4.022360 
1 1 1   13   14   21 o  147.749   2.0545  218.231   5.9902  222.353   9.2983  215.306   7.8319  148.911   3.1221  146.586   2.6714 2.324768 4.109029 
1 1 1   13   14   22 o  101.003   1.7586  101.188   3.5282  110.694   5.3871   94.048   4.6690  105.110   2.5626   96.896   2.4093 8.214348 3.517296 
1 1 1   13   14   23 o   72.676   2.1810   53.857   3.0701   49.257   4.8844   56.861   3.9473   70.036   3.4871   75.317   2.6205 -5.280952 4.361960 
1 1 1   13   14   24 o   60.026   2.4185   36.027   2.8745   35.129   3.7850   37.251   4.4185   59.161   3.1989   60.890   3.6283 -1.728764 4.837054 
1 1 1   13   14   25 o  126.500   2.3428  161.048   5.9140  165.164   8.1600  156.493   8.5834  128.229   3.1818  124.771   3.4397 3.458305 4.685637 
1 1 1   13   14   26 o   60.396   2.3834   36.334   2.6041   37.499   4.8965   35.874   3.0750   60.994   4.0139   59.798   2.5711 1.196182 4.766816 
1 1 1   13   14   27 o   55.948   2.6821   32.320   2.7517   29.699   4.9014   33.527   3.3253   54.146   4.5261   57.750   2.8790 -3.604420 5.364143 
1 1 1   13   14   28 o   84.545   1.9943   71.713   3.0412   72.323   5.7138   71.472   3.5924   84.690   3.3734   84.401   2.1282 0.2886658 3.988582 
1 1 1   13   14   29 o   41.061   5.6533   15.067   2.3736   22.503   9.5088   14.573   2.4512   44.141   10.836   37.980   3.2269 6.161598 11.30656 
1 1 1   13   14   30 o   29.773   4.2894   8.9651   2.2559   10.572   4.4119   8.3964   2.6250   30.944   7.2483   28.602   4.5887 2.342068 8.578730 
1 1 1   13   14   31 o   40.365   3.3741   18.192   2.4275   13.607   4.2226   20.454   2.9667   35.898   5.8813   44.832   3.3087 -8.933491 6.748150 
1 1 1   13   14   32 o   44.952   3.2975   20.820   2.9470   23.632   4.4651   18.650   3.9226   47.599   4.6904   42.305   4.6361 5.293961 6.594915 
1 1 1   13   14   33 o   30.743   4.6773   10.787   2.6664   10.124   4.7294   11.096   3.2284   29.137   7.9125   32.349   4.9899 -3.211380 9.354504 
1 1 1   13   14   34 o   19.885   4.8738   4.2344   2.6809  -0.4436   4.6358   6.5851   3.2862   15.987   7.1256   23.783   6.6513 -7.795403 9.747539 
1 1 1   13   14   35 o   32.873   5.2020   0.0000   0.0000  ?   ?    11.755   3.4201  ?   ?    32.873   5.2020      ?      ? 
1 1 1   13   14   36 o   24.010   7.0939   0.0000   0.0000  ?   ?    7.1166   3.6394  ?   ?    24.010   7.0939      ?      ? 
1 1 1   13   15    0 o  146.562   3.2167  216.415   9.2949  209.935   14.177  221.300   12.310  144.580   4.9152  148.543   4.1507 0.000000 0.000000 
1 1 1   13   15    1 o  276.387   3.3157  764.730   18.138  762.625   23.968  767.551   27.746  275.973   4.3425  276.802   5.0119 -0.8287354 6.631495 
1 1 1   13   15    2 o  229.811   2.6253  527.912   12.055  544.949   17.524  512.610   16.608  233.323   3.7553  226.299   3.6696 7.023788 5.250519 
1 1 1   13   15    3 o  206.371   2.6492  426.662   10.798  428.470   14.213  424.193   16.608  206.905   3.4346  205.836   4.0343 1.069077 5.298318 
1 1 1   13   15    4 o  219.631   3.6405  482.313   15.951  497.345   23.543  469.557   21.688  222.776   5.2841  216.486   5.0091 6.289566 7.280996 
1 1 1   13   15    5 o  337.328   5.8514  1158.45   32.030  1169.05   36.081  1119.06   69.573  341.543   5.2821  333.114   10.443 8.429077 11.70275 
1 1 1   13   15    6 o  323.775   3.8399  1054.01   24.742  1088.57   33.700  1013.59   36.443  329.594   5.1123  317.955   5.7309 11.63928 7.679764 
1 1 1   13   15    7 o  194.637   2.5010  378.837   9.6068  376.825   12.587  381.646   14.869  194.034   3.2434  195.239   3.8079 -1.204865 5.001973 
1 1 1   13   15    8 o  226.118   3.1956  504.556   13.348  532.392   24.344  492.592   15.960  230.429   5.2824  221.807   3.5978 8.622238 6.391250 
1 1 1   13   15    9 o  150.648   2.0951  227.162   6.2740  227.197   9.4066  227.134   8.4207  150.650   3.1220  150.645   2.7949 0.4714966E-02 4.190235 
1 1 1   13   15   10 o  182.330   2.4872  332.179   9.0552  320.671   12.385  345.395   13.273  178.949   3.4605  185.711   3.5736 -6.761978 4.974485 
1 1 1   13   15   11 f  157.704   2.1380  247.980   6.6596  242.765   8.7126  255.308   10.328  155.731   2.7973  159.676   3.2342 -3.945663 4.276074 
1 1 1   13   15   12 f  190.343   2.2495  362.758   8.5624  359.066   11.984  366.608   12.238  189.355   3.1645  191.331   3.1981 -1.975540 4.499097 
1 1 1   13   15   13 o  208.174   2.6094  433.425   10.708  429.441   13.974  439.091   16.664  207.053   3.3745  209.296   3.9810 -2.243134 5.218789 
1 1 1   13   15   14 o   73.926   1.8150   54.583   2.6715   53.422   3.5948   56.016   3.9927   73.054   2.4604   74.799   2.6690 -1.745743 3.629991 
1 1 1   13   15   15 o   82.280   2.1179   67.749   3.4831   71.017   5.0026   64.675   4.8526   84.205   2.9705   80.355   3.0195 3.850006 4.235705 
1 1 1   13   15   16 o  165.819   2.3571  274.611   7.7976  288.217   11.532  263.151   10.584  169.583   3.4002  162.055   3.2654 7.528046 4.714240 
1 1 1   13   15   17 o  216.890   2.4921  470.835   10.797  487.034   15.754  456.487   14.827  220.393   3.5740  213.386   3.4741 7.007629 4.984279 
1 1 1   13   15   18 o   51.762   2.3809   26.888   2.4443   27.053   3.2594   26.675   3.6950   51.953   3.1369   51.570   3.5825 0.3828964 4.761725 
1 1 1   13   15   19 o  202.166   2.3550  408.891   9.5050  425.495   13.956  394.525   12.981  205.975   3.3877  198.357   3.2722 7.618469 4.709978 
1 1 1   13   15   20 o  105.553   1.9687  111.769   4.1512  114.718   5.7845  108.637   5.9610  106.997   2.7031  104.109   2.8628 2.887817 3.937337 
1 1 1   13   15   21 o  206.614   3.1532  428.929   12.703  430.990   20.393  427.622   16.238  206.891   4.9284  206.337   3.9347 0.5535278 6.306467 
1 1 1   13   15   22 o  177.883   2.1604  316.886   7.6743  326.089   11.225  308.811   10.515  180.294   3.1131  175.473   2.9963 4.821228 4.320792 
1 1 1   13   15   23 o  132.371   2.4448  173.070   5.7183  182.160   11.223  169.883   6.6455  134.553   4.1706  130.189   2.5522 4.363617 4.889611 
1 1 1   13   15   24 o  143.480   2.0880  206.792   5.9707  229.230   8.5194  185.132   8.3704  151.159   2.8180  135.801   3.0819 15.35841 4.176013 
1 1 1   13   15   25 o   69.920   2.1898   49.577   2.8001   47.926   5.0850   50.296   3.3545   69.013   3.6841   70.828   2.3680 -1.815254 4.379510 
1 1 1   13   15   26 o   40.464   3.1845   14.938   2.3406   20.566   4.6147   12.989   2.7158   45.028   5.1242   35.901   3.7825 9.127651 6.369038 
1 1 1   13   15   27 o   35.970   4.1443   12.717   2.5891   15.181   5.1079   11.866   3.0036   37.734   7.0304   34.206   4.3905 3.527683 8.288682 
1 1 1   13   15   28 o   41.740   3.0529   17.382   2.2904   18.414   4.3740   16.992   2.6885   42.442   5.1529   41.037   3.2757 1.404697 6.105896 
1 1 1   13   15   29 o   44.696   5.4658   17.770   2.6123   26.857   9.7838   17.072   2.7107   48.315   10.422   41.077   3.2995 7.238457 10.93167 
1 1 1   13   15   30 o   35.156   3.7753   13.533   2.2203   12.049   4.2800   14.079   2.5970   33.124   6.6948   37.188   3.4917 -4.064053 7.550652 
1 1 1   13   15   31 o   37.171   4.0424   15.408   2.7788   12.055   4.3179   17.779   3.6304   32.883   6.7966   41.459   4.3784 -8.575733 8.084783 
1 1 1   13   15   32 o   33.111   4.3602   12.283   2.7697   10.434   4.1885   13.720   3.6922   30.191   7.0564   36.030   5.1238 -5.838600 8.720409 
1 1 1   13   15   33 o   25.805   5.9868   7.5114   2.9247   7.4369   7.8718   7.5233   3.1503   25.869   10.251   25.740   6.1868 0.1293449 11.97363 
1 1 1   13   15   34 o   36.626   5.7688   17.099   3.1737   15.334   8.0956   17.419   3.4498   32.653   10.727   40.598   4.2488 -7.944817 11.53750 
1 1 1   13   15   35 o   42.437   4.5118   0.0000   0.0000  ?   ?    19.333   3.8294  ?   ?    42.437   4.5118      ?      ? 
1 1 1   13   15   36 o   33.499   5.3825   0.0000   0.0000  ?   ?    12.639   3.6062  ?   ?    33.499   5.3825      ?      ? 
1 1 1   13   16    0 o  223.866   3.6501  501.789   16.298  490.855   22.333  514.247   23.838  221.269   5.0524  226.463   5.2693 0.000000 0.000000 
1 1 1   13   16    1 o  341.720   4.7866  1177.66   32.545  1252.52   44.800  1094.01   47.357  353.351   6.3393  330.090   7.1734 23.26114 9.573125 
1 1 1   13   16    2 o  238.209   3.3213  571.539   15.055  578.732   18.679  558.205   25.432  240.425   3.8846  235.992   5.3884 4.432343 6.642652 
1 1 1   13   16    3 o  110.090   2.3322  117.944   4.8404  111.758   5.8592  131.243   8.5903  105.683   2.7721  114.497   3.7513 -8.813629 4.664416 
1 1 1   13   16    4 o   97.267   1.9783   94.505   3.8446   91.104   5.2925   98.303   5.5941   95.418   2.7733   99.115   2.8220 -3.697090 3.956645 
1 1 1   13   16    5 o   81.128   2.0871   65.200   3.3017   62.996   4.1914   68.805   5.3599   79.345   2.6412   82.911   3.2324 -3.565437 4.174241 
1 1 1   13   16    6 o  157.435   2.0014  247.993   6.3009  244.093   8.8253  252.047   8.9989  156.173   2.8255  158.697   2.8353 -2.523834 4.002760 
1 1 1   13   16    7 o  205.633   2.5800  419.608   10.402  442.487   16.615  404.859   13.340  210.175   3.9526  201.090   3.3170 9.084167 5.160011 
1 1 1   13   16    8 o  223.957   3.3654  493.899   14.476  534.494   24.538  472.228   17.929  230.818   5.3155  217.096   4.1292 13.72173 6.730876 
1 1 1   13   16    9 o  259.097   3.6935  676.570   19.005  644.527   28.212  703.193   25.716  253.396   5.5667  264.797   4.8557 -11.40062 7.386925 
1 1 1   13   16   10 o  232.404   2.6337  541.115   12.241  543.701   17.398  538.579   17.227  232.953   3.7342  231.855   3.7151 1.097641 5.267450 
1 1 1   13   16   11 o  196.845   2.5014  383.888   9.6424  408.738   15.488  368.161   12.321  201.958   3.8345  191.732   3.2132 10.22604 5.002839 
1 1 1   13   16   12 o  208.845   2.4103  436.925   10.067  439.819   14.290  434.072   14.185  209.531   3.4099  208.158   3.4074 1.373291 4.820528 
1 1 1   13   16   13 o  103.880   2.2220  109.635   4.2062  111.939   5.0339  104.308   7.6565  105.750   2.3801  102.009   3.7529 3.741104 4.443974 
1 1 1   13   16   14 o   63.451   2.4463   42.285   2.8141   45.422   3.4087   35.569   4.9870   67.357   2.5303   59.545   4.1876 7.811699 4.892675 
1 1 1   13   16   15 o   81.977   1.8639   67.351   3.0052   67.624   3.9143   66.958   4.6899   82.190   2.3813   81.764   2.8680 0.4258270 3.727706 
1 1 1   13   16   16 o  165.855   2.7283  272.210   8.6034  287.833   14.840  264.300   10.559  169.316   4.3822  162.394   3.2511 6.922791 5.456508 
1 1 1   13   16   17 o  239.388   2.7076  574.978   12.963  576.722   18.418  573.266   18.248  239.745   3.8411  239.031   3.8170 0.7144012 5.415118 
1 1 1   13   16   18 o  102.920   1.7152  106.078   3.5304  106.473   5.0219  105.693   4.9642  103.108   2.4352  102.731   2.4161 0.3769073 3.430459 
1 1 1   13   16   19 o  181.301   2.7792  329.904   9.8418  329.170   12.622  331.043   15.718  181.126   3.4844  181.475   4.3307 -0.3487549 5.558410 
1 1 1   13   16   20 o   57.441   2.6993   32.805   3.0842   36.383   4.6664   30.029   4.1099   60.191   3.8763   54.690   3.7574 5.500774 5.398517 
1 1 1   13   16   21 o  145.507   2.2084  211.373   6.4103  226.584   9.4902  198.609   8.6933  150.294   3.1572  140.720   3.0889 9.574036 4.416894 
1 1 1   13   16   22 o  123.241   1.8231  152.214   4.4914  153.153   6.4634  151.337   6.2457  123.605   2.6145  122.878   2.5414 0.7268982 3.646176 
1 1 1   13   16   23 o   95.410   1.9898   91.518   3.6976   90.340   5.9277   92.269   4.7307   94.873   3.1240   95.947   2.4653 -1.073952 3.979599 
1 1 1   13   16   24 o  122.368   2.3931  151.024   5.8247  156.140   7.9180  144.990   8.5989  124.672   3.1755  120.064   3.5810 4.607796 4.786190 
1 1 1   13   16   25 o   40.327   3.4007   17.056   2.4137   15.157   4.5535   17.798   2.8465   38.589   5.9000   42.064   3.3836 -3.475662 6.801354 
1 1 1   13   16   26 o   85.773   2.0152   72.696   3.2465   77.680   5.7531   70.367   3.9324   87.818   3.2756   83.729   2.3483 4.088997 4.030356 
1 1 1   13   16   27 o   60.129   2.3523   34.174   2.5419   41.716   5.0086   31.558   2.9500   64.225   3.8992   56.032   2.6324 8.193459 4.704627 
1 1 1   13   16   28 f   63.829   2.1951   40.688   2.5383   42.194   4.7643   40.091   2.9995   64.518   3.6922   63.139   2.3753 1.379189 4.390269 
1 1 1   13   16   29 o   42.099   5.3238   15.377   2.4630   24.824   9.0804   14.627   2.5589   46.224   10.101   37.974   3.3693 8.250729 10.64766 
1 1 1   13   16   30 o   64.477   2.4463   42.657   3.1119   40.472   4.7358   44.317   4.1282   62.902   3.7645   66.052   3.1250 -3.150280 4.892519 
1 1 1   13   16   31 o   60.311   2.5625   38.052   3.0227   32.305   4.5385   42.633   4.0521   55.945   4.0562   64.677   3.1326 -8.731339 5.125003 
1 1 1   13   16   32 o   41.881   4.3984   18.857   2.9978   20.287   6.2637   18.432   3.4142   41.656   7.8068   42.107   4.0542 -0.4508247 8.796750 
1 1 1   13   16   33 o   27.693   5.6650   9.4781   2.6663   6.3774   8.4729   9.8189   2.8090   24.940   10.348   30.446   4.6131 -5.505960 11.32993 
1 1 1   13   16   34 f   22.152   6.1928   4.1541   3.0430   8.7350   8.0892   3.3990   3.2842   26.079   10.374   18.224   6.7666 7.854609 12.38560 
1 1 1   13   16   35 o   56.810   3.5694   0.0000   0.0000  ?   ?    33.857   4.0556  ?   ?    56.810   3.5694      ?      ? 
1 1 1   13   17    0 o  161.548   3.4412  263.514   10.517  266.885   12.999  257.128   17.892  163.158   3.9889  159.937   5.6086 0.000000 0.000000 
1 1 1   13   17    1 o  356.601   5.0327  1277.28   35.116  1274.89   45.192  1280.93   55.790  356.359   6.3408  356.842   7.8172 -0.4825134 10.06546 
1 1 1   13   17    2 o  163.618   2.5326  266.323   7.7256  263.333   9.3370  272.813   13.757  162.208   2.8781  165.027   4.1681 -2.818695 5.065193 
1 1 1   13   17    3 o  127.888   1.8695  163.564   4.7797  167.202   6.8862  160.181   6.6396  129.259   2.6637  126.517   2.6240 2.741539 3.739066 
1 1 1   13   17    4 f  175.875   2.6298  310.981   9.2132  284.299   13.195  336.367   12.870  168.470   3.9160  183.280   3.5111 -14.80923 5.259582 
1 1 1   13   17    5 o  181.264   2.8618  319.422   9.9207  361.957   17.132  297.965   12.168  190.033   4.5077  172.495   3.5272 17.53819 5.723669 
1 1 1   13   17    6 o  150.646   2.0655  227.717   6.2062  217.600   8.9872  236.940   8.5808  147.433   3.0479  153.859   2.7885 -6.425919 4.131032 
1 1 1   13   17    7 o  164.302   2.3828  271.470   7.5548  265.932   12.377  274.760   9.5379  162.930   3.7981  165.674   2.8785 -2.744720 4.765669 
1 1 1   13   17    8 o  249.048   4.3815  620.114   17.471  629.039   39.122  617.891   19.526  249.779   7.8314  248.316   3.9317 1.462830 8.762904 
1 1 1   13   17    9 o  148.494   2.0844  221.011   6.1382  222.602   8.1834  218.964   9.2814  149.118   2.7439  147.870   3.1384 1.248306 4.168756 
1 1 1   13   17   10 o  103.811   1.8721  107.827   3.8180  107.603   4.9526  108.156   5.9943  103.688   2.3882  103.934   2.8837 -0.2457733 3.744240 
1 1 1   13   17   11 f  114.491   1.7561  131.163   4.0174  130.100   5.5538  132.330   5.8184  114.007   2.4357  114.976   2.5303 -0.9686737 3.512144 
1 1 1   13   17   12 o   83.743   1.7480   70.180   2.9188   69.904   3.9715   70.505   4.3041   83.568   2.3762   83.919   2.5644 -0.3513565 3.496083 
1 1 1   13   17   13 o  171.568   2.2667  294.418   7.6589  292.139   9.9774  297.687   11.950  170.788   2.9210  172.348   3.4669 -1.559448 4.533360 
1 1 1   13   17   14 o   71.625   2.0670   52.367   2.8634   55.755   3.6836   47.194   4.5519   74.625   2.4680   68.625   3.3165 6.000603 4.134065 
1 1 1   13   17   15 o  199.641   2.5027  400.284   9.9351  406.192   13.406  393.087   14.797  201.308   3.3297  197.974   3.7372 3.333710 5.005381 
1 1 1   13   17   16 f   60.288   3.4206   40.889   3.3447   29.008   6.6502   44.912   3.8697   53.623   6.2009   66.952   2.8899 -13.32861 6.841251 
1 1 1   13   17   17 o   97.861   1.9312   93.648   3.6612  105.002   6.1162   87.308   4.5706  102.355   2.9877   93.368   2.4476 8.986954 3.862329 
1 1 1   13   17   18 o  105.536   1.8346  111.829   3.8478  113.906   5.1865  109.287   5.7385  106.640   2.4318  104.432   2.7475 2.207970 3.669100 
1 1 1   13   17   19 f   61.711   2.3591   37.349   2.8142   35.085   3.5057   41.452   4.7192   59.160   2.9629   64.262   3.6719 -5.102119 4.718240 
1 1 1   13   17   20 o  177.017   2.3382  315.267   8.2365  324.278   11.198  304.644   12.157  179.814   3.1137  174.220   3.4891 5.593643 4.676457 
1 1 1   13   17   21 o  135.031   2.1600  181.753   5.8139  198.445   8.6590  168.052   7.8453  140.636   3.0785  129.426   3.0308 11.21040 4.320090 
1 1 1   13   17   22 o   67.141   2.2872   45.617   2.7700   44.392   5.1586   46.114   3.2836   66.447   3.8818   67.835   2.4203 -1.388229 4.574468 
1 1 1   13   17   23 o  114.469   1.9074  131.324   4.1089  131.831   7.1493  131.074   5.0209  114.573   3.1200  114.366   2.1951 0.2062454 3.814806 
1 1 1   13   17   24 o  139.775   2.2772  196.248   6.3603  198.674   9.2141  194.040   8.7905  140.587   3.2770  138.963   3.1629 1.624924 4.554406 
1 1 1   13   17   25 o   86.900   1.9674   75.697   3.1479   76.276   5.7096   75.444   3.7731   87.062   3.2791   86.738   2.1750 0.3234329 3.934854 
1 1 1   13   17   26 o   83.477   2.2769   70.986   3.4668   68.294   6.3134   72.147   4.1482   82.200   3.8403   84.755   2.4472 -2.555008 4.553722 
1 1 1   13   17   27 o   61.212   2.3355   37.433   2.5525   38.734   4.9037   36.950   2.9894   61.802   3.9673   60.621   2.4657 1.180908 4.671040 
1 1 1   13   17   28 o   75.116   2.0183   57.025   2.7442   56.723   5.1056   57.147   3.2542   74.831   3.4114   75.400   2.1579 -0.5695343 4.036671 
1 1 1   13   17   29 o   51.813   2.8554   28.966   2.4261   24.881   5.0069   30.219   2.7734   48.919   5.1175   54.706   2.5348 -5.786556 5.710890 
1 1 1   13   17   30 o   49.531   2.6481   24.032   2.4633   28.481   4.4506   22.066   2.9577   52.514   4.2376   46.548   3.1770 5.965866 5.296248 
1 1 1   13   17   31 o   33.915   4.8408   11.486   2.4966   15.341   6.1632   10.730   2.7306   35.703   8.6990   32.128   4.2496 3.575733 9.681523 
1 1 1   13   17   32 o   33.663   5.8525   12.295   2.6774   15.232   8.4153   11.965   2.8241   33.473   10.936   33.852   4.1713 -0.3787422 11.70495 
1 1 1   13   17   33 o   25.301   6.2318   5.8743   2.7595   12.553   8.1148   5.0011   2.9344   29.775   10.686   20.828   6.4154 8.946993 12.46357 
1 1 1   13   17   34 o   33.060   6.0371   14.051   3.2571   13.800   8.7223   14.092   3.5110   30.056   11.049   36.063   4.8679 -6.007095 12.07420 
1 1 1   13   17   35 o   20.353   6.9426   0.0000   0.0000  ?   ?    4.9974   3.3913  ?   ?    20.353   6.9426      ?      ? 
1 1 1   13   18    0 o  163.990   3.8358  266.143   12.337  249.390   15.839  291.978   19.670  157.564   5.0377  170.415   5.7858 0.000000 0.000000 
1 1 1   13   18    1 o  195.588   2.9682  383.224   11.317  382.854   14.467  383.808   18.167  195.511   3.6999  195.665   4.6424 -0.1541595 5.936439 
1 1 1   13   18    2 o  167.486   2.2425  279.743   7.4342  288.341   11.438  273.454   9.7824  169.693   3.3701  165.279   2.9593 4.413330 4.485006 
1 1 1   13   18    3 o  204.813   2.5444  421.046   10.370  410.417   15.352  429.964   14.062  202.413   3.7924  207.212   3.3931 -4.799881 5.088723 
1 1 1   13   18    4 o  202.776   2.5290  412.172   10.178  409.091   15.342  414.593   13.602  202.078   3.7961  203.474   3.3425 -1.395386 5.057946 
1 1 1   13   18    5 o  322.628   4.5098  1047.54   28.998  938.723   40.676  1160.00   41.352  305.496   6.6574  339.760   6.0855 -34.26416 9.019650 
1 1 1   13   18    6 f  122.780   2.0641  149.098   5.0078  139.911   6.5148  162.364   7.8292  118.222   2.7553  127.339   3.0742 -9.116821 4.128245 
1 1 1   13   18    7 o   94.632   1.8743   90.130   3.5082   86.091   5.3062   93.267   4.6761   92.731   2.8611   96.534   2.4220 -3.803551 3.748570 
1 1 1   13   18    8 o  184.915   3.0891   0.0000   0.0000  ?   ?   342.418   11.424  ?   ?   184.915   3.0891      ?      ? 
1 1 1   13   18    9 o  179.725   2.3396  322.543   8.2663  329.065   13.002  318.118   10.710  181.218   3.5873  178.232   3.0044 2.985977 4.679196 
1 1 1   13   18   10 o  107.578   1.6940  115.812   3.6432  114.807   5.0707  116.884   5.2380  107.097   2.3673  108.059   2.4237 -0.9619293 3.387990 
1 1 1   13   18   11 o   66.861   2.1687   44.967   2.8297   45.660   3.6395   43.907   4.4996   67.528   2.6948   66.194   3.3988 1.334641 4.337481 
1 1 1   13   18   12 o  194.842   2.4314  381.337   9.4399  368.968   13.828  392.134   12.919  191.856   3.6037  197.829   3.2651 -5.973602 4.862862 
1 1 1   13   18   13 o  137.724   2.4573  190.477   6.6253  191.824   8.5526  188.456   10.477  138.369   3.0905  137.079   3.8214 1.289368 4.914697 
1 1 1   13   18   14 o  102.013   2.0794  103.906   4.2353  111.204   6.2038   97.535   5.7961  105.357   2.9442   98.670   2.9371 6.687012 4.158707 
1 1 1   13   18   15 o  154.385   2.1034  238.263   6.4279  234.905   8.4745  242.812   9.8636  153.129   2.7671  155.641   3.1687 -2.512177 4.206874 
1 1 1   13   18   16 o  208.639   2.6351  434.567   10.794  448.509   17.094  425.322   13.919  211.343   4.0441  205.936   3.3796 5.407364 5.270273 
1 1 1   13   18   17 o  121.654   2.0055  148.440   4.7698  147.775   7.5843  148.875   6.1350  121.400   3.1237  121.909   2.5162 -0.5082855 4.011072 
1 1 1   13   18   18 o  100.777   1.8170  101.697   3.6526  102.452   5.3721  101.049   4.9812  101.119   2.6563  100.436   2.4798 0.6822662 3.633913 
1 1 1   13   18   19 o   69.307   1.9713   47.903   2.7223   42.522   3.7187   54.117   3.9961   65.130   2.8549   73.483   2.7191 -8.353905 3.942540 
1 1 1   13   18   20 o  115.122   2.1536  131.970   4.7185  129.802   5.8141  136.153   8.0762  113.802   2.5545  116.442   3.4679 -2.639824 4.307166 
1 1 1   13   18   21 f   81.842   2.0090   70.113   3.0886   57.665   5.0843   77.393   3.8884   75.786   3.3543   87.897   2.2119 -12.11099 4.017963 
1 1 1   13   18   22 o   45.457   3.2584   21.770   2.5598   18.984   4.9419   22.791   2.9925   43.273   5.7101   47.641   3.1407 -4.368103 6.516879 
1 1 1   13   18   23 o   45.445   3.1243   19.942   2.6797   23.546   4.7946   18.305   3.2315   48.248   4.9688   42.642   3.7891 5.605392 6.248635 
1 1 1   13   18   24 o   25.504   5.7253   6.6141   3.2862   5.7728   4.5136   7.5631   4.7938   24.121   8.0094   26.888   8.1833 -2.766207 11.45061 
1 1 1   13   18   25 o   44.577   3.0633   20.306   2.4352   19.775   4.6130   20.511   2.8673   44.030   5.2385   45.123   3.1772 -1.092472 6.126689 
1 1 1   13   18   26 o  106.178   1.9915  112.941   4.0637  115.287   6.7890  111.632   5.0728  106.943   3.1741  105.413   2.4062 1.530266 3.983041 
1 1 1   13   18   27 o   32.966   4.0668   11.517   2.3281   11.239   4.4064   11.625   2.7421   32.125   7.0504   33.807   4.0555 -1.682545 8.133563 
1 1 1   13   18   28 o   55.710   2.4587   32.588   2.3990   29.326   4.5722   33.827   2.8180   53.492   4.2737   57.928   2.4324 -4.435966 4.917438 
1 1 1   13   18   29 o   51.899   4.4886   26.706   2.9104   31.462   8.9653   26.146   3.0770   53.050   8.4498   50.749   3.0316 2.300835 8.977208 
1 1 1   13   18   30 o   34.986   4.9564   13.885   2.3783   13.185   6.3868   13.998   2.5625   32.992   9.2875   36.979   3.4649 -3.986187 9.912810 
1 1 1   13   18   31 o   66.031   3.0693   45.540   3.8455   45.756   6.5534   45.427   4.7491   65.687   4.9883   66.376   3.5774 -0.6886139 6.138502 
1 1 1   13   18   32 o   54.586   5.0556   35.733   3.0297   31.589   9.3234   36.223   3.2035   49.593   9.7473   59.580   2.6884 -9.987408 10.11124 
1 1 1   13   18   33 o   31.854   6.0760   13.047   2.9757   11.645   9.5983   13.197   3.1299   28.490   11.310   35.218   4.4436 -6.728168 12.15205 
1 1 1   13   18   34 o   20.812   6.1202   3.3934   3.1063   7.9037   8.3322   2.6654   3.3477   24.630   10.243   16.993   6.7006 7.636915 12.24038 
1 1 1   13   19    0 o  187.941   4.7550  352.361   17.678  331.369   23.296  380.863   27.145  181.433   6.4376  194.450   6.9998 0.000000 0.000000 
1 1 1   13   19    1 o  152.968   2.1653  233.096   6.4731  228.781   8.2777  239.886   10.385  151.176   2.7378  154.760   3.3553 -3.584625 4.330510 
1 1 1   13   19    2 o   77.123   2.2713   60.770   3.3663   64.401   4.2851   54.918   5.4404   80.210   2.6712   74.036   3.6742 6.174118 4.542549 
1 1 1   13   19    3 o  240.393   2.9072  580.858   13.917  560.098   20.443  598.788   18.999  236.348   4.3248  244.437   3.8862 -8.089554 5.814360 
1 1 1   13   19    4 o  238.365   2.8873  570.689   13.678  558.887   20.410  580.311   18.429  236.088   4.3225  240.641   3.8291 -4.552505 5.774583 
1 1 1   13   19    5 o  137.788   1.9906  187.731   5.3750  179.015   6.8710  201.476   8.6286  133.731   2.5689  141.845   3.0416 -8.113953 3.981282 
1 1 1   13   19    6 o  239.725   3.3324  582.876   15.273  554.799   25.357  598.863   19.133  235.020   5.3946  244.431   3.9138 -9.411118 6.664795 
1 1 1   13   19    7 o  241.467   3.2489  592.227   15.195  554.747   24.353  616.121   19.444  235.023   5.1810  247.911   3.9217 -12.88776 6.497897 
1 1 1   13   19    8 o   94.282   1.9677   88.976   3.6185   89.152   5.8010   88.864   4.6295   94.344   3.0744   94.219   2.4568 0.1251526 3.935408 
1 1 1   13   19    9 o  161.615   2.1820  258.271   6.8652  275.991   11.223  247.674   8.6785  165.960   3.3811  157.270   2.7591 8.690842 4.364024 
1 1 1   13   19   10 o  112.426   1.7527  126.523   3.9407  128.967   5.6042  124.132   5.5423  113.500   2.4688  111.352   2.4886 2.148674 3.505482 
1 1 1   13   19   11 o  120.982   1.9307  145.770   4.5788  150.574   7.2863  142.634   5.8863  122.605   2.9715  119.360   2.4658 3.244652 3.861310 
1 1 1   13   19   12 o  111.188   1.8775  123.786   4.0771  123.705   5.2293  123.911   6.5108  111.159   2.3522  111.217   2.9271 -0.5788422E-01 3.755047 
1 1 1   13   19   13 o  112.234   2.2150  126.762   4.5203  127.516   5.3801  124.951   8.3351  112.854   2.3837  111.613   3.7339 1.240440 4.429918 
1 1 1   13   19   14 o  144.614   2.0435  207.578   5.8102  199.336   7.4888  220.040   9.2090  141.065   2.6544  148.163   3.1077 -7.097610 4.087011 
1 1 1   13   19   15 o  213.766   2.6524  456.286   11.175  471.895   17.478  445.493   14.534  216.783   4.0312  210.748   3.4481 6.035187 5.304721 
1 1 1   13   19   16 o   92.907   1.8082   85.538   3.3417   76.529   4.4635   97.028   5.0407   87.402   2.5534   98.413   2.5610 -11.01111 3.616457 
1 1 1   13   19   17 o   63.408   2.0229   39.872   2.5510   35.011   3.4214   45.957   3.8281   59.101   2.8945   67.716   2.8266 -8.615292 4.045724 
1 1 1   13   19   18 o  123.308   2.0342  150.408   4.8578  160.352   8.0456  144.703   6.0940  126.439   3.1816  120.177   2.5354 6.261620 4.068316 
1 1 1   13   19   19 o   19.052   5.0035   2.3725   2.3277   4.4818   4.4796   1.5923   2.7244   22.420   7.9500   15.684   6.0777 6.736059 10.00701 
1 1 1   13   19   20 f  128.580   2.3793  165.841   5.8529  166.498   9.8397  165.482   7.2811  128.702   3.8227  128.457   2.8341 0.2444153 4.758650 
1 1 1   13   19   21 o   81.833   2.0639   67.152   3.1029   67.327   5.6434   67.077   3.7148   81.852   3.4473   81.814   2.2703 0.3881836E-01 4.127722 
1 1 1   13   19   22 o   83.554   2.6070   66.501   3.3014   76.135   8.1689   64.620   3.6092   86.815   4.7048   80.294   2.2475 6.521843 5.214045 
1 1 1   13   19   23 o  174.471   2.2695  304.917   7.5198  309.718   12.879  302.433   9.2628  175.363   3.6720  173.579   2.6682 1.783737 4.539023 
1 1 1   13   19   24 o   50.536   2.5721   23.263   2.2724   31.136   4.7606   20.940   2.5861   55.440   4.2934   45.631   2.8337 9.808697 5.144247 
1 1 1   13   19   25 o   93.773   2.1045   90.498   3.4577   84.360   6.6642   92.759   4.0447   91.393   3.6459   96.152   2.1033 -4.759186 4.209065 
1 1 1   13   19   26 o   31.734   4.2756   10.622   2.4352   10.621   4.4546   10.622   2.9083   31.200   7.2673   32.267   4.5066 -1.066647 8.551197 
1 1 1   13   19   27 o   27.551   5.6154   5.9745   2.5444   13.350   6.6038   4.6888   2.7573   34.142   9.3849   20.960   6.1690 13.18273 11.23086 
1 1 1   13   19   28 o   73.849   2.7175   56.366   3.2840   54.807   7.0346   56.800   3.7135   72.695   4.8384   75.002   2.4756 -2.307274 5.434983 
1 1 1   13   19   29 o   32.000   4.9520   10.739   2.3063   12.367   6.1134   10.469   2.4902   32.108   9.1021   31.892   3.9042 0.2159004 9.904089 
1 1 1   13   19   30 o   32.129   5.4804   15.425   2.5037   3.9532   9.2082   16.341   2.6017   24.320   10.466   39.937   3.2572 -15.61731 10.96071 
1 1 1   13   19   31 o   28.047   6.2918   10.161   3.9109   6.5801   8.0956   11.251   4.4667   25.161   10.233   30.933   7.3241 -5.771746 12.58361 
1 1 1   13   19   32 o   19.539   5.4485   3.7762   2.5725  -0.6861   7.9165   4.3031   2.7202   19.596   8.9563   19.482   6.2071 0.1132240 10.89696 
1 1 1   13   19   33 o   23.238   5.8700   6.6739   3.0515   4.0280   8.2363   7.0949   3.2854   22.153   9.7157   24.322   6.5903 -2.168409 11.74002 
1 1 1   13   19   34 o   22.319   5.3548   6.9940   3.2337  -4.9462   8.7926   8.8616   3.4774   17.679   8.5016   26.958   6.5130 -9.279598 10.70964 
1 1 1   13   20    0 o  108.497   3.4800  114.192   6.7010  128.532   13.154  109.167   7.7873  112.769   5.8658  104.225   3.7464 0.000000 0.000000 
1 1 1   13   20    1 o  146.406   1.9209  214.576   5.6240  213.487   7.8839  215.704   8.0252  146.029   2.6994  146.783   2.7337 -0.7542725 3.841867 
1 1 1   13   20    2 o  200.789   3.3147  389.697   12.831  459.706   21.871  352.962   15.843  213.968   5.1109  187.610   4.2224 26.35847 6.629461 
1 1 1   13   20    3 o  163.229   2.2538  267.819   7.2674  260.581   11.106  273.239   9.6109  161.272   3.4432  165.187   2.9091 -3.915634 4.507597 
1 1 1   13   20    4 o  142.645   2.0880  204.549   5.8874  198.399   8.9684  209.207   7.8044  140.736   3.1862  144.553   2.6995 -3.816559 4.176058 
1 1 1   13   20    5 o   48.494   2.4058   23.412   2.2295   24.075   3.7800   23.058   2.7609   49.004   3.8569   47.985   2.8768 1.019054 4.811606 
1 1 1   13   20    6 o  184.638   2.8099  333.348   9.8413  368.390   17.218  316.346   11.993  191.594   4.4934  177.682   3.3750 13.91127 5.619703 
1 1 1   13   20    7 o  217.264   2.7130  473.521   11.643  471.832   17.912  474.757   15.322  216.883   4.1293  217.646   3.5199 -0.7624512 5.425939 
1 1 1   13   20    8 o  131.951   2.4163  174.008   5.6662  175.527   10.911  173.447   6.6302  132.280   4.1243  131.623   2.5187 0.6574097 4.832584 
1 1 1   13   20    9 o  158.746   2.3324  252.492   7.4042  254.714   10.571  250.351   10.374  159.430   3.3151  158.062   3.2818 1.368088 4.664773 
1 1 1   13   20   10 o  123.950   1.7724  153.723   4.3921  159.337   6.3038  148.427   6.1229  126.148   2.4986  121.752   2.5145 4.396233 3.544778 
1 1 1   13   20   11 o  166.977   2.0421  278.736   6.8108  290.081   9.9502  268.735   9.3422  170.163   2.9237  163.790   2.8519 6.373322 4.084296 
1 1 1   13   20   12 o   55.460   2.3669   31.150   2.4814   31.828   3.0648   29.860   4.2280   56.369   2.7185   54.551   3.8753 1.817955 4.733786 
1 1 1   13   20   13 o   66.496   2.5375   44.289   3.3747   44.289   3.3747  ?   ?    66.496   2.5375  ?   ?       ?      ? 
1 1 1   13   20   14 o   80.178   1.8376   64.345   2.9307   63.894   3.9376   64.904   4.3881   79.871   2.4650   80.485   2.7260 -0.6146622 3.675234 
1 1 1   13   20   15 o  116.088   1.8103  134.969   4.2023  138.681   5.9994  131.395   5.8879  117.655   2.5496  114.521   2.5707 3.134293 3.620586 
1 1 1   13   20   16 o   71.209   1.9262   50.446   2.7189   48.237   3.5803   53.455   4.1788   69.388   2.5799   73.029   2.8610 -3.640594 3.852471 
1 1 1   13   20   17 o   50.801   2.7870   24.207   2.4917   29.612   5.0834   22.497   2.8587   54.236   4.6863   47.366   3.0178 6.870495 5.573905 
1 1 1   13   20   18 o  117.987   2.0681  138.676   4.7121  143.233   7.8065  136.064   5.9102  119.458   3.2675  116.516   2.5362 2.942078 4.136290 
1 1 1   13   20   19 o   76.550   2.1529   58.730   2.9791   58.936   5.5724   58.647   3.5252   76.591   3.6377   76.510   2.3037 0.8140564E-01 4.305858 
1 1 1   13   20   20 o   46.673   3.7873   23.813   2.6277   19.401   6.0934   24.821   2.9124   43.613   6.9857   49.734   2.9280 -6.120071 7.574531 
1 1 1   13   20   21 f   39.811   4.1561   17.946   2.6176   13.538   5.2360   19.415   3.0225   35.679   7.5675   43.944   3.4390 -8.265049 8.312243 
1 1 1   13   20   22 o   86.229   2.6772   72.735   3.6457   78.510   8.4358   71.408   4.0427   88.081   4.7886   84.377   2.3956 3.703819 5.354451 
1 1 1   13   20   23 o   60.125   2.3451   34.121   2.5566   41.922   4.9679   31.310   2.9817   64.427   3.8555   55.822   2.6707 8.605137 4.690131 
1 1 1   13   20   24 o   64.394   2.2139   40.561   2.5596   44.508   4.9421   39.115   2.9922   66.377   3.7227   62.410   2.3972 3.967209 4.427742 
1 1 1   13   20   25 o   29.488   4.6595   9.1828   2.5385   9.8793   4.5124   8.8604   3.0705   30.065   7.5168   28.912   5.5082 1.153257 9.318971 
1 1 1   13   20   26 o   60.083   3.1529   36.963   2.6201   36.831   6.9766   36.984   2.8270   59.538   5.8589   60.628   2.3315 -1.089588 6.305776 
1 1 1   13   20   27 o   43.698   5.5245   20.915   2.2984   21.364   9.0420   20.884   2.3765   41.932   10.735   45.464   2.6136 -3.531342 11.04903 
1 1 1   13   20   28 o   57.073   3.5441   35.116   3.0781   32.255   7.0962   35.779   3.4162   54.769   6.4783   59.377   2.8767 -4.607487 7.088282 
1 1 1   13   20   29 o   23.981   5.4314   5.8697   2.2457   6.6619   6.4987   5.7623   2.3931   25.050   9.4709   22.912   5.3199 2.137558 10.86277 
1 1 1   13   20   30 o   51.914   3.4381   25.989   2.5326   32.415   6.8456   24.970   2.7261   54.321   6.3010   49.507   2.7532 4.814728 6.876232 
1 1 1   13   20   31 o   20.265   5.6809   4.0536   2.9571  -1.0180   8.3642   4.7781   3.1613   20.021   9.1738   20.510   6.7031 -0.4888172 11.36178 
1 1 1   13   20   32 o   22.956   5.7459   5.9410   2.6571   5.2148   7.7183   6.0387   2.8301   23.103   9.7465   22.810   6.0881 0.2926292 11.49173 
1 1 1   13   20   33 o   29.045   6.7408   10.405   3.8519   15.750   8.7542   9.1222   4.2895   31.299   11.112   26.791   7.6338 4.507748 13.48159 
1 1 1   13   21    0 o   31.630   5.0115   7.8476   2.0636   6.4771   2.2039   17.599   5.8789   23.866   5.2888   39.395   8.5141 0.000000 0.000000 
1 1 1   13   21    1 o  119.750   1.7519  143.438   4.1939  139.781   5.8204  147.387   6.0481  118.165   2.4628  121.335   2.4923 -3.170753 3.503891 
1 1 1   13   21    2 o  162.623   2.2544  264.933   7.3321  262.319   10.332  267.584   10.407  161.815   3.1926  163.431   3.1838 -1.616425 4.508753 
1 1 1   13   21    3 o   97.760   1.8386   95.193   3.5581   99.043   5.4826   92.391   4.6766   99.452   2.7564   96.069   2.4340 3.383049 3.677253 
1 1 1   13   21    4 o   97.059   2.0132   94.798   3.6950   92.934   6.3300   95.762   4.5508   96.308   3.2863   97.810   2.3264 -1.502342 4.026414 
1 1 1   13   21    5 o  128.759   2.4300  156.585   6.0749  122.192   7.6136  216.845   10.078  110.420   3.4476  147.098   3.4256 -36.67821 4.860072 
1 1 1   13   21    6 o   61.792   1.8234   38.019   2.2430   40.355   3.3719   36.165   3.0042   63.483   2.6558   60.102   2.4992 3.381027 3.646794 
1 1 1   13   21    7 o   71.507   2.0030   52.107   2.7817   47.103   4.3785   55.494   3.6021   68.562   3.1931   74.451   2.4191 -5.888329 4.005968 
1 1 1   13   21    8 o  153.830   2.6844  234.196   7.8413  247.283   13.558  227.619   9.6119  156.949   4.3193  150.711   3.1888 6.237259 5.368860 
1 1 1   13   21    9 o   39.542   2.5774   15.762   2.0185   16.339   2.7029   15.034   3.0350   40.373   3.3474   38.710   3.9201 1.662735 5.154811 
1 1 1   13   21   10 o  127.088   1.9793  160.503   4.9026  167.472   7.9507  156.228   6.2274  129.272   3.0752  124.903   2.4929 4.369148 3.958693 
1 1 1   13   21   11 o  178.775   2.6395  324.089   9.0285  332.825   11.319  308.811   14.969  182.217   3.1060  175.334   4.2686 6.883011 5.279049 
1 1 1   13   21   12 o  210.369   2.9413  444.392   11.746  444.155   14.488  444.847   20.064  210.432   3.4425  210.305   4.7702 0.1273956 5.882679 
1 1 1   13   21   13 o  116.817   1.9583  138.398   4.4988  147.598   5.9700  126.308   6.8434  121.390   2.4590  112.244   3.0485 9.145699 3.916634 
1 1 1   13   21   14 o   85.563   1.9249   74.315   3.1945   77.611   4.1014   69.230   5.0937   88.030   2.3295   83.095   3.0650 4.934883 3.849756 
1 1 1   13   21   15 o  125.840   1.9532  159.144   4.6231  157.393   8.0229  160.015   5.6566  125.273   3.2022  126.407   2.2375 -1.133827 3.906412 
1 1 1   13   21   16 o   70.368   2.4596   49.897   2.9455   49.337   6.0240   50.073   3.3767   70.037   4.3006   70.699   2.3881 -0.6622009 4.919159 
1 1 1   13   21   17 o   75.729   2.1020   58.870   2.9194   54.096   5.2043   61.061   3.5264   73.387   3.5458   78.072   2.2585 -4.684608 4.203968 
1 1 1   13   21   18 o   30.931   4.3889   9.8298   2.4131   10.018   4.5756   9.7572   2.8401   30.741   7.4986   31.121   4.5630 -0.3805122 8.777813 
1 1 1   13   21   19 o   15.218   4.6387  -0.4205   2.2661   1.0947   4.4723  -0.9439   2.6286   18.285   7.5484   12.151   5.3938 6.134462 9.277472 
1 1 1   13   21   20 o   66.985   2.4824   43.615   2.8092   47.972   5.9560   42.369   3.1858   68.968   4.3180   65.002   2.4506 3.966385 4.964879 
1 1 1   13   21   21 o   56.701   2.6994   32.432   2.8056   32.293   5.1115   32.492   3.3563   56.528   4.5212   56.873   2.9507 -0.3453484 5.398894 
1 1 1   13   21   22 o   65.564   3.0963   40.816   2.9303   47.576   7.7239   39.680   3.1671   68.267   5.6571   62.862   2.5191 5.404587 6.192664 
1 1 1   13   21   23 o   33.716   5.4175   14.350   2.8882   7.5575   7.1989   15.653   3.1531   28.097   10.066   39.335   4.0080 -11.23724 10.83506 
1 1 1   13   21   24 o   59.116   3.9169   30.550   2.4331   42.850   9.5600   29.698   2.5160   63.868   7.4841   54.364   2.3140 9.503563 7.833707 
1 1 1   13   21   25 o   31.040   3.6583   0.0000   0.0000  ?   ?    9.7755   2.2711  ?   ?    31.040   3.6583      ?      ? 
1 1 1   13   21   26 o   62.212   4.5233   48.810   2.7102   32.088   9.4768   50.299   2.8284   53.707   8.8227   70.718   1.9998 -17.01106 9.046512 
1 1 1   13   21   27 o   24.045   4.7217   7.4003   2.0605   0.4179   6.4044   8.2065   2.1762   19.794   8.6249   28.296   3.8454 -8.502571 9.443303 
1 1 1   13   21   28 o   40.012   4.3059   17.805   2.4330   16.694   5.8892   18.034   2.6717   37.975   8.0043   42.048   3.1769 -4.072853 8.611743 
1 1 1   13   21   29 o   61.121   3.1921   40.043   2.7203   37.890   7.0203   40.423   2.9508   59.079   5.9415   63.163   2.3359 -4.084267 6.384140 
1 1 1   13   21   30 f   21.050   5.7559   4.0027   2.4412   4.4986   7.8334   3.9494   2.5691   23.196   9.8041   18.905   6.0332 4.291544 11.51172 
1 1 1   13   21   31 o   23.969   6.1978   6.0359   2.9423   8.4153   8.4857   5.7108   3.1369   25.870   10.492   22.067   6.6005 3.803091 12.39565 
1 1 1   13   21   32 o   26.094   6.1974   8.9023   3.3768   8.3322   8.5560   9.0075   3.6751   24.969   10.382   27.218   6.7707 -2.248972 12.39475 
1 1 1   13   21   33 o   25.502   5.4879   9.9181   3.1808   1.9299   8.8182   11.113   3.4104   20.270   9.3422   30.733   5.7612 -10.46293 10.97577 
1 1 1   13   22    0 o  160.802   4.4207  260.524   14.165  253.291   19.708  268.254   20.373  158.487   6.2386  163.117   6.2651 0.000000 0.000000 
1 1 1   13   22    1 o   81.763   2.2037   65.744   3.3910   70.592   5.9936   63.461   4.1124   83.915   3.5713   79.611   2.5828 4.303703 4.407364 
1 1 1   13   22    2 o   95.887   1.6711   92.040   3.2028   92.137   4.6090   91.950   4.4540   95.934   2.4022   95.840   2.3237 0.9397125E-01 3.342143 
1 1 1   13   22    3 f   61.005   2.0066   37.196   2.3207   37.528   3.9842   37.026   2.8550   61.195   3.2553   60.815   2.3473 0.3798714 4.013295 
1 1 1   13   22    4 o   87.205   2.0708   76.689   3.4388   77.878   4.2735   74.503   5.7920   88.195   2.4228   86.215   3.3590 1.980011 4.141609 
1 1 1   13   22    5 o  154.068   2.6719  235.704   7.8957  229.930   9.8014  246.375   13.326  151.469   3.2355  156.667   4.2529 -5.198364 5.343716 
1 1 1   13   22    6 o  138.668   2.2279  192.667   6.1776  191.297   8.6444  194.097   8.8314  138.167   3.1283  139.170   3.1729 -1.003525 4.455702 
1 1 1   13   22    7 f  142.371   2.2572  203.141   6.4269  200.354   9.0629  205.961   9.1153  141.387   3.2050  143.354   3.1793 -1.967117 4.514417 
1 1 1   13   22    8 o   80.126   2.9698   63.849   4.3510   66.001   8.0388   62.957   5.1744   81.006   4.9618   79.246   3.2648 1.759911 5.939570 
1 1 1   13   22    9 o   79.588   2.3146   63.561   3.6813   65.235   5.1498   61.812   5.2645   80.666   3.1920   78.510   3.3527 2.155182 4.629246 
1 1 1   13   22   10 o  103.346   1.7538  106.942   3.5892  106.767   4.7519  107.176   5.4765  103.258   2.3010  103.434   2.6474 -0.1749725 3.507571 
1 1 1   13   22   11 o  100.975   2.0633  101.423   4.1212  107.220   6.3873   97.288   5.3942  103.414   3.0882   98.535   2.7372 4.879089 4.126647 
1 1 1   13   22   12 o   35.651   5.5443   10.829   3.2893   19.054   7.3762   8.7871   3.6750   42.395   8.9743   28.906   6.5129 13.48940 11.08860 
1 1 1   13   22   13 o   39.932   5.3265   19.329   2.5070   12.929   7.6193   20.106   2.6548   35.080   10.232   44.785   2.9640 -9.704418 10.65307 
1 1 1   13   22   14 f   96.833   1.9553   92.124   3.4401   98.407   6.4764   89.654   4.0602   99.044   3.2695   94.621   2.1455 4.422630 3.910579 
1 1 1   13   22   15 f   60.704   2.4307   39.700   2.7411   27.063   4.2850   48.454   3.5662   51.875   4.1301   69.533   2.5644 -17.65805 4.861439 
1 1 1   13   22   16 o  101.474   2.1931  102.076   3.8047  105.733   7.8202  100.942   4.3549  102.562   3.8124  100.386   2.1691 2.175682 4.386292 
1 1 1   13   22   17 o  135.413   2.0240  183.668   5.1490  184.626   8.9925  183.201   6.2806  135.607   3.3157  135.219   2.3224 0.3872375 4.048081 
1 1 1   13   22   18 o   93.498   1.9683   85.919   3.3988   92.352   6.2264   83.189   4.0565   95.884   3.2468   91.112   2.2261 4.772568 3.936669 
1 1 1   13   22   19 o   81.835   2.4301   67.902   3.9420   59.145   5.6786   76.046   5.4765   76.664   3.7035   87.006   3.1472 -10.34177 4.860134 
1 1 1   13   22   20 o   73.918   2.3591   55.133   3.0269   54.599   6.0130   55.315   3.5031   73.571   4.0865   74.266   2.3585 -0.6954041 4.718277 
1 1 1   13   22   21 o   79.946   2.9387   66.354   3.5779   61.966   8.3566   67.339   3.9591   77.989   5.3575   81.904   2.4169 -3.914330 5.877458 
1 1 1   13   22   22 o   67.833   4.5690   46.388   2.9008   48.567   12.022   46.253   2.9891   67.775   8.8689   67.890   2.2014 -0.1149063 9.138079 
1 1 1   13   22   23 o   62.929   3.2252   39.226   2.7065   41.834   7.6615   38.854   2.8931   63.674   6.0162   62.185   2.3262 1.488731 6.450302 
1 1 1   13   22   24 o   79.789   2.6711   61.698   2.8106   68.671   8.1517   60.757   2.9942   81.785   4.9836   77.792   1.9245 3.993210 5.342238 
1 1 1   13   22   25 o   60.769   3.0482   38.761   2.4199   36.670   6.7883   39.065   2.5901   59.222   5.7313   62.316   2.0782 -3.093822 6.096441 
1 1 1   13   22   26 o   91.580   2.4086   83.585   3.4771   88.578   8.0080   82.425   3.8599   92.710   4.3189   90.451   2.1337 2.258347 4.817202 
1 1 1   13   22   27 o   15.821   4.8273   1.0442   2.2287  -3.8431   6.3025   1.7427   2.3827   16.759   7.7902   14.882   5.7029 1.877700 9.654548 
1 1 1   13   22   28 o   31.821   4.6816   13.383   2.4859   7.5570   5.2057   15.104   2.8293   25.393   8.6017   38.249   3.6986 -12.85567 9.363126 
1 1 1   13   22   29 f   31.296   5.1322   12.142   2.3329   9.7443   6.5154   12.494   2.4986   27.829   9.6148   34.762   3.5938 -6.932915 10.26447 
1 1 1   13   22   30 o   24.812   6.0956   5.6882   2.4020   11.178   8.4089   5.2004   2.5064   28.301   10.752   21.322   5.7469 6.979509 12.19127 
1 1 1   13   22   31 o   27.957   6.1407   9.7057   3.0722   10.474   8.7414   9.5974   3.2815   27.056   10.777   28.858   5.8895 -1.802406 12.28145 
1 1 1   13   22   32 o   41.062   5.9847   21.063   2.7746   23.187   9.4640   20.863   2.9021   37.408   11.521   44.717   3.2450 -7.308956 11.96932 
1 1 1   13   23    0 o  103.700   2.5216  107.700   5.0730  106.518   6.4468  109.622   8.2209  103.010   3.1356  104.389   3.9499 0.000000 0.000000 
1 1 1   13   23    1 o   82.491   2.4091   69.025   3.4322   66.618   6.8285   69.838   3.9701   81.464   4.1911   83.518   2.3768 -2.053856 4.818151 
1 1 1   13   23    2 o  191.349   3.1146  358.678   11.667  411.010   18.970  326.839   14.797  202.245   4.6899  180.453   4.0998 21.79124 6.229249 
1 1 1   13   23    3 o   71.912   1.7406   50.776   2.4599   57.066   3.9398   46.758   3.1491   75.484   2.6097   68.339   2.3040 7.145111 3.481229 
1 1 1   13   23    4 o  237.215   3.1516  565.165   14.948  559.314   20.849  571.354   21.443  235.962   4.4178  238.469   4.4959 -2.506958 6.303195 
1 1 1   13   23    5 f  149.208   2.8857  224.256   8.5775  233.913   11.786  213.383   12.506  152.666   3.8602  145.751   4.2904 6.914963 5.771310 
1 1 1   13   23    6 o   95.676   2.1928   91.483   4.1805   88.729   5.6397   94.842   6.2281   94.090   2.9970   97.262   3.2017 -3.171753 4.385522 
1 1 1   13   23    7 o  149.202   2.3345  223.212   6.9657  224.424   9.9178  222.033   9.7856  149.600   3.3148  148.804   3.2881 0.7958221 4.668967 
1 1 1   13   23    8 o   83.137   2.9814   69.217   4.5938   70.023   8.2423   68.854   5.5329   83.416   4.9405   82.858   3.3388 0.5576019 5.962841 
1 1 1   13   23    9 o  129.350   2.4457  168.693   6.2386  173.184   8.2290  162.621   9.5668  131.423   3.1307  127.277   3.7583 4.146240 4.891433 
1 1 1   13   23   10 o  124.362   2.4447  155.990   6.0095  160.981   7.9881  149.483   9.1216  126.701   3.1523  122.023   3.7376 4.677689 4.889484 
1 1 1   13   23   11 o  188.273   3.7689  355.879   14.192  355.879   14.192  ?   ?   188.273   3.7689  ?   ?       ?      ? 
1 1 1   13   23   12 o   72.030   2.0573   49.488   2.5551   57.040   5.3155   47.219   2.9138   75.389   3.5254   68.671   2.1216 6.717789 4.114560 
1 1 1   13   23   13 o  113.306   1.9600  123.084   4.1068  143.388   7.6318  114.808   4.8724  119.552   3.1918  107.061   2.2755 12.49094 3.919945 
1 1 1   13   23   14 o   70.857   2.2769   51.734   2.8663   47.424   5.3840   53.438   3.3861   68.680   3.9196   73.033   2.3182 -4.352272 4.553795 
1 1 1   13   23   15 o   74.952   4.3266   58.670   3.4129   54.853   12.201   58.994   3.5548   73.170   8.3374   76.735   2.3163 -3.565399 8.653196 
1 1 1   13   23   16 o  138.159   2.1241  192.419   5.6667  188.107   9.2616  194.999   7.1643  136.853   3.3838  139.466   2.5685 -2.613388 4.248188 
1 1 1   13   23   17 o  127.183   2.0161  163.982   4.8102  157.528   8.3256  167.216   5.8935  125.203   3.3248  129.163   2.2814 -3.959770 4.032287 
1 1 1   13   23   18 f   45.152   5.2975   26.595   2.8060   14.985   7.8228   28.309   3.0060   37.196   10.210   53.107   2.8302 -15.91006 10.59493 
1 1 1   13   23   19 o  126.343   3.3635  161.694   5.3326  161.336   15.955  161.739   5.6580  125.676   6.3475  127.009   2.2274 -1.332695 6.726944 
1 1 1   13   23   20 o   56.730   4.2132   39.126   3.3378   24.434   7.6777   42.550   3.7063   48.408   7.9302   65.051   2.8488 -16.64349 8.426353 
1 1 1   13   23   21 o  108.727   2.4774  118.479   4.2348  120.566   9.7122  117.990   4.7057  109.016   4.4545  108.437   2.1698 0.5791855 4.954838 
1 1 1   13   23   22 f   36.906   5.2807   16.312   2.3474   12.057   7.3068   16.801   2.4789   32.989   10.116   40.824   3.0361 -7.834339 10.56144 
1 1 1   13   23   23 o   72.928   3.8698   57.616   3.1156   51.509   10.372   58.222   3.2665   69.740   7.4362   76.117   2.1457 -6.376404 7.739606 
1 1 1   13   23   24 o   33.891   5.1486   11.240   2.1356   14.274   7.0332   10.932   2.2414   34.978   9.7138   32.804   3.4164 2.173874 10.29710 
1 1 1   13   23   25 o   34.564   4.8998   13.083   2.4605   13.042   6.1945   13.091   2.6810   33.351   9.0550   35.777   3.7468 -2.426586 9.799571 
1 1 1   13   23   26 o   39.849   4.4843   15.967   2.2164   19.241   6.6339   15.556   2.3515   40.598   8.4495   39.100   3.0070 1.498646 8.968657 
1 1 1   13   23   27 o   16.723   5.1599   0.9150   2.5082  -0.3398   6.5337   1.1319   2.7164   18.971   8.4573   14.475   5.9136 4.496252 10.31973 
1 1 1   13   23   28 o   31.480   5.7194   13.974   2.7570   5.5601   9.6239   14.726   2.8776   25.279   10.783   37.680   3.8185 -12.40130 11.43871 
1 1 1   13   23   29 o   20.745   5.9234   3.4937   2.3855   5.2218   8.8054   3.3568   2.4782   23.876   10.253   17.615   5.9348 6.261122 11.84676 
1 1 1   13   23   30 o   18.176   5.6506   1.2214   2.2929   4.9430   8.1148   0.8985   2.3904   23.054   9.8694   13.298   5.5058 9.756109 11.30126 
1 1 1   13   23   31 o   29.810   5.9354   9.6570   2.2167   14.484   9.1059   9.3529   2.2854   29.873   11.232   29.746   3.8415 0.1269093 11.87089 
1 1 1   13   24    0 o   63.240   3.4223   43.299   3.8029   47.058   4.5881   35.048   6.7974   68.301   3.3763   58.179   5.9540 0.000000 0.000000 
1 1 1   13   24    1 o   49.527   2.1151   23.261   2.0376   18.121   2.5660   32.034   3.3521   42.520   3.0174   56.535   2.9646 -14.01564 4.230129 
1 1 1   13   24    2 o  118.775   2.0411  140.323   4.8035  148.783   7.3975  134.155   6.3162  121.834   3.0359  115.716   2.7292 6.118156 4.082280 
1 1 1   13   24    3 o  132.365   2.2807  175.452   6.0315  187.111   8.6854  164.591   8.3823  136.612   3.1788  128.118   3.2713 8.494217 4.561415 
1 1 1   13   24    4 o   96.556   2.2696   93.710   4.3638   96.265   5.9497   90.734   6.4197   97.998   3.0356   95.114   3.3748 2.883560 4.539174 
1 1 1   13   24    5 o  102.137   2.2517  104.484   4.5763  119.439   6.6134   90.745   6.3389  109.155   3.0294   95.119   3.3321 14.03524 4.503331 
1 1 1   13   24    6 o   65.993   2.5616   43.538   3.3587   42.296   4.4721   45.145   5.0870   64.929   3.4439   67.057   3.7931 -2.127800 5.123231 
1 1 1   13   24    7 o  114.369   2.4605  131.493   5.5106  132.475   7.1191  130.027   8.7041  114.943   3.0968  113.795   3.8244 1.147301 4.921033 
1 1 1   13   24    8 o  125.555   2.9093  158.851   7.2432  154.656   10.903  162.165   9.6908  124.025   4.3954  127.085   3.8127 -3.060181 5.818637 
1 1 1   13   24    9 o  109.177   2.5083  116.537   5.3025  108.148   6.6100  131.680   8.8810  103.846   3.1826  114.509   3.8778 -10.66311 5.016619 
1 1 1   13   24   10 o   52.703   5.7329   28.546   5.4113   51.445   8.3829   12.188   7.0852   71.365   5.8732   34.041   9.8474 37.32455 11.46587 
1 1 1   13   24   11 o   58.611   3.7226   36.406   3.9338   39.166   4.7524   30.399   7.0112   62.440   3.8056   54.782   6.3992 7.657906 7.445248 
1 1 1   13   24   12 o  139.831   2.8486  195.552   7.9271  186.534   10.602  206.986   11.938  136.221   3.8914  143.441   4.1613 -7.219940 5.697301 
1 1 1   13   24   13 o  134.243   2.2959  180.045   6.1396  189.930   9.1858  172.064   8.2540  137.543   3.3393  130.943   3.1518 6.600479 4.591757 
1 1 1   13   24   14 o   82.050   3.9973   65.996   4.2162   70.916   12.501   65.365   4.4786   83.364   7.4981   80.736   2.7736 2.628189 7.994680 
1 1 1   13   24   15 o   94.077   2.8159   89.987   3.7586   87.807   9.7035   90.372   4.0769   93.182   5.2067   94.973   2.1463 -1.791451 5.631788 
1 1 1   13   24   16 o   94.678   3.7300   83.408   3.4301   99.628   14.209   82.405   3.5346   98.657   7.2011   90.699   1.9485 7.958519 7.460085 
1 1 1   13   24   17 o   91.528   2.8698   86.547   3.4941   81.637   9.6482   87.288   3.7485   89.720   5.3768   93.336   2.0081 -3.615829 5.739573 
1 1 1   13   24   18 o   74.312   3.0486   53.822   2.8368   58.374   8.6911   53.280   3.0011   75.716   5.7393   72.908   2.0582 2.808372 6.097171 
1 1 1   13   24   19 o   70.550   4.7385   57.474   3.2253   44.468   11.939   58.498   3.3499   64.746   9.2196   76.353   2.1937 -11.60644 9.477006 
1 1 1   13   24   20 o   56.760   3.7161   33.875   2.5900   31.575   7.7813   34.162   2.7467   55.191   7.0494   58.329   2.3544 -3.137959 7.432214 
1 1 1   13   24   21 o   62.652   3.4190   42.106   2.9011   37.314   7.6814   42.903   3.1331   59.975   6.4038   65.330   2.3979 -5.354858 6.838040 
1 1 1   13   24   22 o   29.078   5.9999   8.3296   2.2844   8.2299   9.2722   8.3361   2.3570   29.544   11.271   28.612   4.1189 0.9322300 11.99987 
1 1 1   13   24   23 o   35.576   5.2180   13.460   2.3958   14.253   7.1522   13.359   2.5427   34.905   9.8291   36.248   3.5073 -1.342804 10.43607 
1 1 1   13   24   24 o   53.317   3.7333   32.936   2.3790   25.587   6.9436   33.913   2.5323   48.621   7.1405   58.012   2.1826 -9.391163 7.466585 
1 1 1   13   24   25 o   43.658   4.2354   21.712   2.4038   18.905   6.2573   22.198   2.6035   40.550   8.0004   46.766   2.7836 -6.216232 8.470829 
1 1 1   13   24   26 o   27.167   5.1716   8.6974   2.2958   6.7098   6.5094   8.9798   2.4535   24.938   9.4639   29.396   4.1732 -4.458141 10.34314 
1 1 1   13   24   27 o   47.928   4.1119   24.424   3.3840   25.890   6.8524   23.951   3.8917   47.898   7.1531   47.958   4.0574 -0.6065369E-01 8.223725 
1 1 1   13   24   28 o   22.700   5.3180   6.4835   2.3748  -3.7754   9.7070   7.1367   2.4493   19.976   9.3901   25.423   4.9950 -5.446739 10.63599 
1 1 1   13   24   29 o   59.358   4.5015   38.062   3.5268   42.070   9.8669   37.474   3.7763   58.452   8.4402   60.263   3.1331 -1.811535 9.002976 
1 1 1   13   24   30 o   21.599   6.4062   3.7618   3.6528   8.9716   8.9205   2.7122   4.0039   25.485   10.599   17.713   7.1986 7.772356 12.81244 
1 1 1   13   25    0 o  123.725   3.5557  154.633   6.5649  153.982   15.903  154.767   7.2077  123.220   6.4913  124.230   2.9045 0.000000 0.000000 
1 1 1   13   25    1 o   69.187   2.5676   48.824   3.3528   50.523   4.1496   45.629   5.6903   70.994   2.9225   67.380   4.2225 3.613907 5.135246 
1 1 1   13   25    2 o  115.928   2.9917  134.731   6.9363  134.731   6.9363  ?   ?   115.928   2.9917  ?   ?       ?      ? 
1 1 1   13   25    3 o  141.717   3.0521  201.191   8.5960  207.883   12.993  195.982   11.463  143.770   4.5187  139.663   4.1039 4.106125 6.104134 
1 1 1   13   25    4 o  222.771   5.3900  500.314   24.015  500.314   24.015  ?   ?   222.771   5.3900  ?   ?       ?      ? 
1 1 1   13   25    5 o  129.148   2.9867  165.821   7.5915  177.479   12.011  158.066   9.7961  132.840   4.5210  125.456   3.9042 7.384361 5.973425 
1 1 1   13   25    6 o  115.855   3.8612   0.0000   0.0000  ?   ?   134.792   8.9467  ?   ?   115.855   3.8612      ?      ? 
1 1 1   13   25    7 o   51.567   4.8709   27.172   4.7221   26.319   8.1460   27.604   5.7952   50.828   8.0133   52.306   5.5397 -1.478004 9.741745 
1 1 1   13   25    8 f   37.801   6.5009   13.776   4.7039   20.893   8.2444   10.341   5.7278   44.266   9.5829   31.335   8.7870 12.93148 13.00170 
1 1 1   13   25    9 o   97.097   2.8041   0.0000   0.0000  ?   ?    94.523   5.4455  ?   ?    97.097   2.8041      ?      ? 
1 1 1   13   25   10 o  126.702   2.6110  159.726   5.7286  164.475   11.535  158.171   6.6000  127.791   4.5131  125.614   2.6271 2.177383 5.222080 
1 1 1   13   25   11 f  118.773   2.7032  144.398   5.4637  136.830   11.050  146.847   6.2858  116.511   4.7419  121.036   2.5967 -4.525032 5.406353 
1 1 1   13   25   12 o   85.993   4.3347   75.970   5.0483   73.538   13.716   76.352   5.4293   84.759   8.0915   87.227   3.1122 -2.468361 8.669352 
1 1 1   13   25   13 o  104.765   2.5398   0.0000   0.0000  ?   ?   110.043   5.3216  ?   ?   104.765   2.5398      ?      ? 
1 1 1   13   25   14 o   36.710   5.7647   18.275   3.3325   6.3136   8.5118   20.441   3.6216   28.372   10.806   45.049   4.0196 -16.67637 11.52942 
1 1 1   13   25   15 o   58.576   3.9030   30.958   3.5429   41.213   8.7905   28.969   3.8712   63.492   6.9225   53.660   3.6072 9.831509 7.805962 
1 1 1   13   25   16 o  123.369   2.8365  150.998   6.5736  160.679   11.632  146.455   7.9680  126.062   4.6135  120.677   3.3014 5.385773 5.673092 
1 1 1   13   25   17 o   33.817   5.6062   8.7750   2.5303   17.959   8.0411   7.7657   2.6657   40.403   9.9937   27.231   5.0836 13.17222 11.21233 
1 1 1   13   25   18 o   95.965   2.7385  102.841   3.8954   78.737   8.9068  108.542   4.3317   87.912   5.0657  104.019   2.0822 -16.10630 5.476945 
1 1 1   13   25   19 o   48.585   5.8167   21.445   2.5891   30.023   11.286   20.968   2.6601   51.526   11.262   45.644   2.9139 5.881992 11.63333 
1 1 1   13   25   20 o   81.663   2.8669   65.545   3.1925   70.814   8.8392   64.754   3.4236   83.031   5.3228   80.295   2.1319 2.736000 5.733873 
1 1 1   13   25   21 o   77.734   3.0893   65.313   3.7942   55.681   8.2206   67.920   4.2770   73.361   5.6029   82.107   2.6045 -8.746658 6.178673 
1 1 1   13   25   22 o   48.187   4.1830   27.028   2.3799   21.439   6.7616   27.819   2.5426   43.845   8.0082   52.528   2.4203 -8.682735 8.365929 
1 1 1   13   25   23 o   43.729   4.4013   20.357   2.1573   20.749   6.9305   20.315   2.2701   42.619   8.4307   44.840   2.5314 -2.220818 8.802537 
1 1 1   13   25   24 o   16.550   4.8018   1.9411   2.0859  -3.8834   6.3210   2.6529   2.2097   16.776   7.7994   16.324   5.6032 0.4518871 9.603500 
1 1 1   13   25   25 o   37.582   4.4431   13.155   2.2823   19.403   6.3935   12.243   2.4433   40.654   8.1507   34.509   3.5400 6.145023 8.886250 
1 1 1   13   25   26 o   15.886   5.0661  -0.1346   2.2927   0.9974   6.4998  -0.2955   2.4502   19.723   8.6405   12.049   5.2917 7.673389 10.13212 
1 1 1   13   25   27 o   19.880   5.5268   3.7110   2.7712   2.7824   6.5559   3.9130   3.0579   20.758   8.8783   19.002   6.5847 1.756811 11.05361 
1 1 1   13   25   28 o   46.624   3.6385   0.0000   0.0000  ?   ?    22.670   3.3928  ?   ?    46.624   3.6385      ?      ? 
1 1 1   13   25   29 f   16.113   5.2679   0.0964   2.9727  -5.5595   8.8118   0.8228   3.1578   17.778   8.5401   14.448   6.1700 3.330001 10.53575 
1 1 1   13   25   30 o   20.669   6.0349   4.9237   3.7386   1.0462   9.2146   5.6877   4.0903   20.147   9.3859   21.191   7.5884 -1.044107 12.06971 
1 1 1   13   26    0 o   17.656   7.3783   3.8256   3.2744  -1.2527   11.056   4.3139   3.4281   18.316   12.111   16.996   8.4314 0.000000 0.000000 
1 1 1   13   26    1 o   43.974   2.7448   19.546   2.3919   20.498   3.2221   18.377   3.5698   45.190   3.5651   42.759   4.1743 2.430611 5.489555 
1 1 1   13   26    2 o  148.379   2.7619  215.819   7.5292  234.671   13.955  208.079   8.9423  152.715   4.5691  144.043   3.1040 8.672455 5.523743 
1 1 1   13   26    3 o   57.335   3.9038   31.124   3.3998   36.430   8.4257   30.092   3.7157   59.910   7.0320   54.761   3.3927 5.149010 7.807652 
1 1 1   13   26    4 o   69.641   3.3217   44.391   3.4691   55.823   8.8822   42.333   3.7684   74.303   5.9770   64.979   2.8997 9.323891 6.643302 
1 1 1   13   26    5 o   52.104   4.8220   30.888   3.3356   23.922   8.3381   32.215   3.6395   47.543   9.0936   56.664   3.2115 -9.120949 9.644042 
1 1 1   13   26    6 o   96.095   2.7527   85.676   4.2285  105.051   9.9143   81.367   4.6751  102.088   4.8557   90.101   2.5943 11.98699 5.505335 
1 1 1   13   26    7 o   25.278   6.3852   3.6447   3.1961   10.485   8.1125   2.3878   3.4774   32.371   10.738   18.184   6.9124 14.18706 12.77039 
1 1 1   13   26    8 o   89.219   3.1393   77.205   4.9693   86.608   9.8287   73.976   5.7597   92.601   5.3071   85.837   3.3550 6.763206 6.278622 
1 1 1   13   26    9 o   63.537   5.7236   44.065   4.2048   39.020   12.732   44.682   4.4547   60.361   10.949   66.713   3.3387 -6.352169 11.44720 
1 1 1   13   26   10 o  105.583   2.7880  111.161   4.7536  113.757   10.545  110.499   5.3255  106.173   4.9659  104.993   2.5361 1.179268 5.576023 
1 1 1   13   26   11 o   87.142   3.1246   78.805   4.3108   72.831   9.5584   80.330   4.8299   84.790   5.6365   89.494   2.6985 -4.703445 6.249177 
1 1 1   13   26   12 o  131.541   2.7610  172.960   6.6460  177.333   12.233  171.129   7.9161  132.535   4.6151  130.547   3.0319 1.987671 5.521908 
1 1 1   13   26   13 o   84.373   3.0849   83.159   4.2046   51.757   8.0351   94.999   4.9341   71.422   5.6251   97.323   2.5349 -25.90118 6.169847 
1 1 1   13   26   14 o   90.449   3.0494   83.866   4.2857   80.518   9.8318   84.651   4.7619   89.048   5.5205   91.850   2.5922 -2.802094 6.098795 
1 1 1   13   26   15 o   52.225   4.3067   26.276   3.2038   30.154   8.5322   25.640   3.4567   53.978   7.9033   50.471   3.4245 3.507599 8.613332 
1 1 1   13   26   16 o   34.261   5.7092   11.701   2.7815   13.346   7.9609   11.473   2.9686   34.879   10.532   33.643   4.4119 1.236183 11.41839 
1 1 1   13   26   17 o   36.122   5.2618   9.7805   2.4504   20.382   8.0033   8.6839   2.5740   42.981   9.5605   29.263   4.3981 13.71785 10.52360 
1 1 1   13   26   18 o   64.991   3.4342   52.539   3.1519   29.835   6.9450   58.429   3.5372   53.711   6.4652   76.271   2.3188 -22.56026 6.868445 
1 1 1   13   26   19 o   21.068   6.3573   1.8397   2.2940   3.5356   10.423   1.7534   2.3517   27.056   11.366   15.079   5.6984 11.97703 12.71458 
1 1 1   13   26   20 o   91.858   1.9257   0.0000   0.0000  ?   ?    84.741   3.5378  ?   ?    91.858   1.9257      ?      ? 
1 1 1   13   26   21 o   30.138   6.3765   7.2765   2.1389   14.043   10.263   6.9693   2.1869   34.210   12.043   26.066   4.1950 8.144733 12.75295 
1 1 1   13   26   22 o   73.882   3.0050   55.238   3.5358   57.844   7.9918   54.604   3.9427   74.305   5.3777   73.460   2.6836 0.8450699 6.010097 
1 1 1   13   26   23 o   33.879   5.0536   11.388   2.3754   15.070   6.6753   10.854   2.5417   35.294   9.3183   32.465   3.9145 2.828300 10.10717 
1 1 1   13   26   24 f   32.732   5.0374   10.844   2.4991   14.378   6.3229   10.190   2.7207   34.206   9.0864   31.259   4.3519 2.947723 10.07475 
1 1 1   13   26   25 o   30.631   6.2900   11.729   4.1965   8.8323   6.0780   14.369   5.8012   26.922   9.2879   34.340   8.4849 -7.417831 12.58006 
1 1 1   13   26   26 o   38.811   5.2872   17.871   3.5837   17.298   6.7683   18.094   4.2244   36.642   9.2331   40.979   5.1545 -4.336086 10.57446 
1 1 1   13   26   27 o   41.064   5.0951   19.538   3.6281   20.568   6.8949   19.144   4.2665   40.093   8.8366   42.035   5.0749 -1.942722 10.19019 
1 1 1   13   26   28 o   12.741   5.7957   0.0000   0.0000  ?   ?   -1.0722   3.2423  ?   ?    12.741   5.7957      ?      ? 
1 1 1   13   26   29 o   17.695   5.5735   1.8818   3.0961  -1.8551   9.1443   2.3657   3.2905   19.051   9.0038   16.339   6.5718 2.712263 11.14706 
1 1 1   13   27    0 o   56.810   5.0216   23.164   3.8480   51.713   12.047   19.920   4.0607   69.821   8.8580   43.798   4.7328 0.000000 0.000000 
1 1 1   13   27    1 f  138.471   2.9130  184.151   7.5901  218.622   13.680  168.819   9.1232  147.296   4.6436  129.645   3.5185 17.65010 5.826054 
1 1 1   13   27    2 o   68.956   3.8534   53.040   3.9107   40.767   9.0333   55.870   4.3383   63.278   7.1377   74.634   2.9064 -11.35616 7.706782 
1 1 1   13   27    3 o   80.251   3.3824   67.736   4.4262   60.044   9.3280   69.971   5.0283   76.987   6.0581   83.514   3.0104 -6.526924 6.764897 
1 1 1   13   27    4 o   52.914   4.9043   30.789   3.6431   26.038   8.7195   31.794   4.0099   49.569   9.1382   56.260   3.5637 -6.691048 9.808523 
1 1 1   13   27    5 o  156.473   3.5450  250.204   8.3772  242.100   19.970  251.935   9.2283  154.459   6.4646  158.487   2.9114 -4.027924 7.089942 
1 1 1   13   27    6 o   98.948   3.0394   98.848   5.3213   97.918   10.264   99.190   6.2230   98.476   5.2113   99.420   3.1296 -0.9442520 6.078811 
1 1 1   13   27    7 o  151.414   2.7264  227.413   7.3091  237.294   14.268  223.898   8.5106  153.423   4.6499  149.405   2.8482 4.017746 5.452855 
1 1 1   13   27    8 o   64.285   4.1849   41.298   5.0878   43.789   8.8706   40.077   6.2109   65.571   6.7641   62.999   4.9294 2.572357 8.369730 
1 1 1   13   27    9 o   72.823   3.5976   54.578   3.9609   52.166   9.3933   55.099   4.3682   71.557   6.5635   74.088   2.9480 -2.531425 7.195153 
1 1 1   13   27   10 f   51.192   5.2182   29.600   3.5606   24.022   8.9677   30.644   3.8795   47.183   9.8270   55.202   3.5139 -8.019176 10.43637 
1 1 1   13   27   11 o   53.571   5.2424   32.728   3.5862   26.023   9.4184   33.865   3.8783   49.100   9.9383   58.042   3.3409 -8.942295 10.48479 
1 1 1   13   27   12 o   77.909   4.4321   56.931   4.5940   68.934   13.435   55.342   4.8887   81.631   8.2292   74.188   3.2948 7.443268 8.864265 
1 1 1   13   27   13 f   39.719   5.8318   15.540   3.5458   18.553   8.6654   14.934   3.8860   41.065   10.507   38.374   5.0633 2.690952 11.66359 
1 1 1   13   27   14 o   33.662   5.9311   12.386   3.0744   10.537   8.3613   12.675   3.3060   31.980   10.901   35.344   4.6768 -3.363728 11.86219 
1 1 1   13   27   15 o   32.976   5.8177   6.6912   3.0188   22.555   8.2815   4.2603   3.2418   45.300   9.4502   20.652   6.7879 24.64717 11.63536 
1 1 1   13   27   16 o   77.988   2.9819   56.769   3.5735   69.572   8.8087   54.246   3.9097   82.522   5.3372   73.455   2.6613 9.067024 5.963871 
1 1 1   13   27   17 o   62.045   3.7017   40.502   3.3322   37.930   8.2368   41.006   3.6437   60.296   6.8303   63.795   2.8558 -3.498741 7.403310 
1 1 1   13   27   18 o   51.213   5.7078   29.314   2.4495   27.273   10.596   29.430   2.5177   48.332   11.176   54.094   2.3272 -5.761936 11.41567 
1 1 1   13   27   19 o   52.749   4.5460   33.687   2.5806   24.515   7.9127   34.779   2.7298   46.723   8.7905   58.775   2.3223 -12.05166 9.092071 
1 1 1   13   27   20 o   20.241   5.6785   2.2501   2.1380   6.0001   7.2203   1.8897   2.2383   25.481   9.8901   15.001   5.5829 10.48005 11.35707 
1 1 1   13   27   21 o   29.573   5.3838   9.6199   2.1516   9.0953   7.2755   9.6701   2.2523   28.400   10.125   30.746   3.6628 -2.345560 10.76757 
1 1 1   13   27   22 o   17.881   5.4853   0.7845   2.8782   1.6468   6.8274   0.5981   3.1740   20.994   9.0222   14.769   6.2414 6.224996 10.97067 
1 1 1   13   27   23 o   28.816   5.5601   9.0036   2.6372   10.835   6.7374   8.6722   2.8658   29.465   9.7856   28.167   5.2821 1.298096 11.12020 
1 1 1   13   27   24 o   51.813   4.1266   31.248   3.3579   25.244   7.0820   32.990   3.8138   46.993   7.5352   56.633   3.3671 -9.640396 8.253295 
1 1 1   13   27   25 o   32.317   5.6054   11.323   3.0385   15.681   6.8320   10.248   3.3925   34.483   9.5730   30.151   5.8342 4.332602 11.21071 
1 1 1   13   27   26 o   53.156   3.9690   29.627   3.8269   34.951   7.3079   27.616   4.4920   55.341   6.6027   50.972   4.4063 4.368382 7.937946 
1 1 1   13   27   27 o   16.529   5.4524   0.0012   3.0509  -4.1169   9.4193   0.4838   3.2247   18.859   9.0034   14.199   6.1526 4.660005 10.90488 
1 1 1   13   27   28 o   22.386   6.7680   0.0000   0.0000  ?   ?    6.2014   3.2863  ?   ?    22.386   6.7680      ?      ? 
1 1 1   13   28    0 o   53.962   7.5621   36.774   4.7680   27.612   11.766   38.574   5.2154   46.364   14.507   61.560   4.2778 0.000000 0.000000 
1 1 1   13   28    1 o  115.845   3.6640  137.041   6.0530  133.520   15.507  137.674   6.5746  114.535   6.7695  117.155   2.8059 -2.620270 7.327995 
1 1 1   13   28    2 o  155.219   3.3073  243.053   10.261  241.674   14.749  244.346   14.284  154.767   4.7648  155.671   4.5879 -0.9035797 6.614542 
1 1 1   13   28    3 o   98.245   2.8883   90.935   4.6580  108.356   10.467   86.633   5.2015  103.560   5.0535   92.930   2.7986 10.63052 5.776668 
1 1 1   13   28    4 o  100.340   3.1740   99.939   6.0364  106.495   10.494   96.697   7.3795  102.636   5.1122   98.044   3.7633 4.591866 6.348044 
1 1 1   13   28    5 o   88.032   3.1864   82.340   4.4879   71.224   9.6357   85.419   5.0715   83.793   5.7497   92.271   2.7482 -8.477776 6.372719 
1 1 1   13   28    6 o   39.485   5.7964   15.402   3.3870   17.846   8.6392   14.958   3.6817   40.493   10.559   38.478   4.7843 2.014858 11.59273 
1 1 1   13   28    7 o   45.060   5.4100   19.646   3.7388   23.884   8.8208   18.717   4.1280   47.082   9.6993   43.039   4.7957 4.043564 10.82009 
1 1 1   13   28    8 o   41.374   6.0645   16.146   4.3831   23.718   8.7675   13.623   5.0609   46.901   9.6771   35.848   7.3121 11.05308 12.12901 
1 1 1   13   28    9 o   46.163   5.8538   25.447   3.7069   18.158   9.2027   26.859   4.0499   40.697   11.031   51.629   3.9221 -10.93288 11.70770 
1 1 1   13   28   10 o  137.242   2.8733  188.152   7.0839  194.225   13.470  185.830   8.3287  138.502   4.8627  135.983   3.0624 2.519150 5.746625 
1 1 1   13   28   11 o   40.477   7.1676   12.565   3.4813   25.316   13.090   11.595   3.6114   47.180   13.301   33.774   5.3463 13.40591 14.33511 
1 1 1   13   28   12 o   26.870   6.5176   7.2107   3.7270   4.7508   8.6611   7.7697   4.1288   26.805   10.712   26.934   7.4283 -0.1287727 13.03520 
1 1 1   13   28   13 f   63.176   3.8380   41.230   3.5995   40.055   8.7447   41.470   3.9497   62.176   7.0322   64.176   3.0772 -1.999855 7.676021 
1 1 1   13   28   14 o   93.674   2.9528   87.267   4.8084   92.221   9.6720   85.641   5.5417   95.116   5.0843   92.231   3.0042 2.884972 5.905539 
1 1 1   13   28   15 o   39.469   5.5278   15.801   3.0810   18.067   8.1812   15.426   3.3258   39.973   10.199   38.966   4.2677 1.006893 11.05550 
1 1 1   13   28   16 o   90.635   2.5041   0.0000   0.0000  ?   ?    82.673   4.5392  ?   ?    90.635   2.5041      ?      ? 
1 1 1   13   28   17 o   54.607   3.9977   31.674   3.3823   29.629   7.6784   32.166   3.7675   52.859   7.2630   56.355   3.3427 -3.496010 7.995306 
1 1 1   13   28   18 o   37.835   6.6137   13.952   3.2640   19.747   10.826   13.373   3.4233   39.670   12.343   36.000   4.7545 3.669514 13.22749 
1 1 1   13   28   19 o   33.663   5.5740   11.772   2.7384   13.917   7.5306   11.445   2.9396   34.010   10.238   33.316   4.4117 0.6938782 11.14793 
1 1 1   13   28   20 o   18.467   5.6944   1.8168   2.5850  -5.9566   9.9820   2.3756   2.6764   20.501   9.6129   16.433   6.1070 4.067564 11.38871 
1 1 1   13   28   21 o   46.434   4.0830   20.915   2.8269   26.377   7.2031   19.921   3.0735   48.767   7.3852   44.100   3.4847 4.666725 8.166026 
1 1 1   13   28   22 o   59.097   3.4421   36.538   3.3839   37.527   7.1395   36.251   3.8429   58.723   6.0790   59.472   3.2309 -0.7489090 6.884214 
1 1 1   13   28   23 o   57.011   3.5797   33.973   3.0472   35.611   7.4089   33.639   3.3431   56.645   6.5398   57.377   2.9132 -0.7324600 7.159331 
1 1 1   13   28   24 o   34.893   5.7423   12.795   3.5402   20.961   7.1757   10.168   4.0700   40.512   9.0820   29.274   7.0296 11.23864 11.48468 
1 1 1   13   28   25 o   25.286   5.4047   8.5732   2.9548   3.5429   6.9020   9.7019   3.2695   21.355   9.1207   29.216   5.8015 -7.861698 10.80947 
1 1 1   13   28   26 o   18.941   6.1042   0.4679   3.4556   5.9834   9.5663  -0.3598   3.7059   23.679   10.427   14.202   6.3494 9.477047 12.20834 
1 1 1   13   28   27 o   20.247   6.1960   2.9173   3.0560   8.0508   9.5152   2.3268   3.2269   24.250   10.539   16.244   6.5186 8.005840 12.39206 
1 1 1   13   29    0 o   97.312   5.1865   97.511   9.9680  102.698   14.107   92.338   14.087  100.019   7.1246   94.605   7.5390 0.000000 0.000000 
1 1 1   13   29    1 o   84.688   3.2966   74.249   4.6038   69.206   9.6806   75.723   5.2336   82.538   5.8643   86.838   3.0134 -4.299431 6.593249 
1 1 1   13   29    2 o   35.847   7.0403   13.535   5.0285   14.823   8.6371   12.874   6.1848   37.094   10.918   34.600   8.8909 2.493866 14.08055 
1 1 1   13   29    3 o  121.413   3.1468  148.885   7.5761  147.982   11.466  149.584   10.093  121.011   4.7376  121.815   4.1429 -0.8031769 6.293533 
1 1 1   13   29    4 o  126.693   3.1196  163.912   7.7944  147.736   11.675  176.921   10.469  120.870   4.8295  132.515   3.9502 -11.64484 6.239228 
1 1 1   13   29    5 o   84.385   3.1549   67.580   4.2449   79.297   9.8825   64.929   4.7006   88.363   5.5920   80.408   2.9230 7.955154 6.309848 
1 1 1   13   29    6 o   64.758   4.2647   40.229   5.2326   50.653   9.3685   35.503   6.3083   70.367   6.6569   59.150   5.3325 11.21690 8.529333 
1 1 1   13   29    7 o   85.165   3.1336   67.979   4.3236   82.664   9.9283   64.543   4.8030   90.186   5.5043   80.145   2.9965 10.04097 6.267102 
1 1 1   13   29    8 o   38.874   6.5649   15.941   4.4576   17.074   9.2173   15.595   5.0928   39.326   11.185   38.421   6.8761 0.9043694 13.12989 
1 1 1   13   29    9 o   36.497   6.2512   11.616   3.4972   19.653   9.0998   10.223   3.7882   41.960   10.786   31.034   6.3226 10.92612 12.50232 
1 1 1   13   29   10 o   63.694   5.0909   30.848   3.7020   58.325   14.094   28.811   3.8367   73.963   9.5276   53.426   3.5907 20.53708 10.18177 
1 1 1   13   29   11 o   63.309   4.0884   43.029   3.6819   38.190   9.1906   43.954   4.0185   60.541   7.5904   66.076   3.0408 -5.534458 8.176799 
1 1 1   13   29   12 o   57.297   4.4417   34.854   4.0476   32.036   8.8563   35.598   4.5506   55.262   8.0130   59.332   3.8349 -4.069736 8.883347 
1 1 1   13   29   13 o   36.272   5.7915   11.994   3.1652   17.973   8.2993   10.977   3.4240   39.808   10.335   32.736   5.2299 7.072308 11.58296 
1 1 1   13   29   14 o   99.858   2.8852  102.243   5.1200   99.510   9.7459  103.286   6.0173   98.539   4.9452  101.176   2.9737 -2.637428 5.770411 
1 1 1   13   29   15 o   30.190   5.3771   12.276   3.0488   2.0373   7.7853   14.131   3.3134   23.198   9.7878   37.182   4.4557 -13.98405 10.75429 
1 1 1   13   29   16 o   24.414   5.9160   6.3697   3.1189   2.8425   7.6581   7.0711   3.4150   23.437   9.7883   25.391   6.6470 -1.954460 11.83194 
1 1 1   13   29   17 o   22.589   6.3478   4.1894   2.8833   0.9988   10.487   4.4503   2.9989   24.709   10.895   20.469   6.5169 4.239449 12.69559 
1 1 1   13   29   18 o   36.106   5.4828   16.185   3.2093   11.589   7.1185   17.358   3.5954   31.208   10.051   41.004   4.3842 -9.796572 10.96569 
1 1 1   13   29   19 o   63.392   4.7193   39.456   3.3502   49.098   11.728   38.599   3.4959   65.134   9.0027   61.649   2.8353 3.484890 9.438655 
1 1 1   13   29   20 o   20.464   5.8986   3.1411   3.1750   2.7345   7.5011   3.2298   3.5044   22.289   9.5137   18.640   6.9759 3.649616 11.79721 
1 1 1   13   29   21 o   47.208   4.4072   24.054   2.8005   25.235   7.3292   23.853   3.0305   46.154   8.2363   48.262   3.1396 -2.108452 8.814417 
1 1 1   13   29   22 o   20.023   5.1700   4.3928   2.5194  -1.8785   7.0089   5.3233   2.6998   18.368   8.4085   21.678   6.0178 -3.310699 10.34005 
1 1 1   13   29   23 o   55.787   3.8133   34.789   3.3266   32.254   7.3408   35.444   3.7318   52.960   6.9306   58.615   3.1834 -5.654953 7.626699 
1 1 1   13   29   24 f   22.196   6.1216   4.9721   3.4802   7.0532   7.1007   4.3141   3.9926   24.371   9.7116   20.020   7.4552 4.351143 12.24318 
1 1 1   13   29   25 o   17.519   5.5028   0.3693   2.8720   5.0003   7.1350  -0.5261   3.1374   22.020   9.3343   13.018   5.8303 9.001851 11.00553 
1 1 1   13   29   26 o   28.521   6.0367   10.677   2.9442   11.274   9.7710   10.617   3.0877   26.129   10.992   30.913   4.9942 -4.783661 12.07341 
1 1 1   13   30    0 o   98.181   5.2742   99.526   10.218   99.436   14.023   99.628   14.919   98.233   7.2156   98.129   7.6945 0.000000 0.000000 
1 1 1   13   30    1 o   52.130   4.5275   24.772   3.8790   33.440   8.9045   22.742   4.3094   56.848   7.8319   47.412   4.5447 9.436237 9.054958 
1 1 1   13   30    2 o   57.387   4.2530   31.429   4.1333   37.878   8.8896   29.650   4.6687   60.611   7.3333   54.162   4.3099 6.448837 8.506012 
1 1 1   13   30    3 f  103.820   2.9561  104.338   5.4102  118.725   10.838   99.564   6.2436  108.151   5.0108   99.489   3.1378 8.662407 5.912186 
1 1 1   13   30    4 o  111.081   2.9633  120.260   6.0864  136.611   11.249  113.492   7.2373  116.020   4.8479  106.142   3.4092 9.877228 5.926674 
1 1 1   13   30    5 o   34.892   6.4946   13.041   3.9407   12.945   8.8981   13.065   4.3953   34.662   11.245   35.122   6.5017 -0.4598808 12.98918 
1 1 1   13   30    6 o   67.394   3.8353   43.593   4.5066   52.244   9.2718   40.917   5.1567   71.198   6.5113   63.590   4.0547 7.608280 7.670554 
1 1 1   13   30    7 o   42.982   5.9248   21.227   3.6640   17.459   9.0463   21.966   4.0075   39.410   11.040   46.554   4.3041 -7.143948 11.84952 
1 1 1   13   30    8 o   44.147   5.9090   18.375   4.8321   28.855   8.9375   14.046   5.7440   52.344   8.5372   35.950   8.1719 16.39365 11.81795 
1 1 1   13   30    9 o   24.467   7.2481   3.3352   3.8499   0.8403   13.179   3.5680   4.0255   28.531   12.402   20.403   7.5059 8.127552 14.49618 
1 1 1   13   30   10 o  107.852   2.8494  126.750   5.2542  100.174   9.9966  136.894   6.1761   99.041   5.0467  116.661   2.6470 -17.62009 5.698731 
1 1 1   13   30   11 o   73.711   3.4298   52.633   3.7921   60.136   9.4656   51.199   4.1387   76.155   6.2147   71.267   2.9037 4.888245 6.859556 
1 1 1   13   30   12 o   73.743   3.3783   49.581   4.1500   67.299   9.3566   45.242   4.6303   80.639   5.8016   66.847   3.4634 13.79196 6.756686 
1 1 1   13   30   13 o   53.465   4.4479   29.736   3.4088   30.009   8.6704   29.686   3.7073   52.803   8.2102   54.127   3.4246 -1.324562 8.895802 
1 1 1   13   30   14 o   30.925   6.4183   9.7140   3.6004   13.179   8.0611   8.8504   4.0240   33.568   10.684   28.283   7.1149 5.284399 12.83651 
1 1 1   13   30   15 o   26.207   6.0080   6.8607   2.8639   8.2559   7.4902   6.6218   3.0994   27.873   10.240   24.540   6.2868 3.332472 12.01597 
1 1 1   13   30   16 o   39.558   5.3004   16.425   3.2044   18.943   7.5755   15.876   3.5364   39.922   9.5929   39.195   4.5113 0.7279587 10.60076 
1 1 1   13   30   17 o   45.745   6.3073   25.559   3.1370   22.586   10.730   25.837   3.2803   41.162   12.186   50.329   3.2588 -9.167202 12.61464 
1 1 1   13   30   18 o   38.724   5.6840   17.957   3.3886   15.759   7.9047   18.452   3.7507   35.320   10.460   42.128   4.4516 -6.807919 11.36798 
1 1 1   13   30   19 o   41.606   5.3528   24.195   3.0483   13.622   7.3507   26.391   3.3499   32.488   10.184   50.724   3.3021 -18.23631 10.70556 
1 1 1   13   30   20 o   30.641   5.6099   12.452   3.2534   7.0066   7.5196   13.707   3.6086   25.380   10.031   35.903   5.0255 -10.52348 11.21985 
1 1 1   13   30   21 o   33.647   5.6434   13.418   3.0967   13.748   7.3455   13.346   3.4150   31.907   10.203   35.387   4.8253 -3.479275 11.28689 
1 1 1   13   30   22 o   38.151   5.4152   18.268   2.8271   16.193   7.4993   18.611   3.0523   34.036   10.211   42.265   3.6109 -8.228992 10.83030 
1 1 1   13   30   23 o   27.540   6.1037   8.2660   3.0236   13.070   7.4583   7.3212   3.3076   30.231   10.296   24.849   6.5587 5.381632 12.20738 
1 1 1   13   30   24 o   36.250   5.5321   15.081   3.0797   18.872   7.5155   14.316   3.3762   36.141   10.043   36.360   4.6428 -0.2186699 11.06411 
1 1 1   13   30   25 o   30.240   5.4574   15.268   3.2386   2.9358   10.468   16.573   3.4057   21.473   10.004   39.007   4.3655 -17.53428 10.91475 
1 1 1   13   31    0 o   89.494   5.5733   84.123   9.7318   87.350   13.083   80.125   14.561   91.782   7.2150   87.206   8.4964 0.000000 0.000000 
1 1 1   13   31    1 o   20.062   6.0513   0.8931   4.0640  -5.8747   8.5609   2.8620   4.6175   19.841   9.1673   20.283   7.9016 -0.4428596 12.10265 
1 1 1   13   31    2 o   26.251   6.5928   7.1761   3.8967  -7.4241   12.393   8.7780   4.1049   23.955   11.054   28.546   7.1889 -4.591442 13.18567 
1 1 1   13   31    3 o   44.447   6.7108   15.182   3.5917   31.231   12.776   13.805   3.7426   52.088   12.421   36.807   5.0841 15.28071 13.42164 
1 1 1   13   31    4 o   66.697   3.7477   44.998   4.2340   46.213   8.7718   44.628   4.8345   66.916   6.5543   66.477   3.6362 0.4388351 7.495437 
1 1 1   13   31    5 o   55.656   5.1867   38.152   4.0217   24.508   8.8799   41.673   4.5109   47.063   9.7614   64.250   3.5104 -17.18674 10.37340 
1 1 1   13   31    6 o   52.596   5.1153   29.471   4.2454   28.656   9.0803   29.699   4.8026   51.131   9.2160   54.061   4.4418 -2.929363 10.23055 
1 1 1   13   31    7 o   58.664   4.1326   31.951   3.7080   41.282   9.2696   30.173   4.0457   62.733   7.3882   54.595   3.7052 8.137669 8.265263 
1 1 1   13   31    8 o   97.464   3.0346   99.263   5.4019   90.137   9.6422  103.438   6.5213   93.737   5.1433  101.192   3.2223 -7.455780 6.069269 
1 1 1   13   31    9 o   80.414   4.7037   68.834   4.3668   65.928   14.023   69.146   4.5953   78.002   8.9891   82.825   2.7741 -4.823151 9.407446 
1 1 1   13   31   10 o   21.382   6.1223   3.1130   3.2519   1.0046   8.4644   3.4781   3.5222   23.256   10.021   19.507   7.0360 3.749359 12.24453 
1 1 1   13   31   11 o   42.349   4.9496   12.512   3.1970   32.927   8.6593   9.2904   3.4400   55.360   7.8209   29.337   6.0686 26.02259 9.899239 
1 1 1   13   31   12 o   61.501   3.6733   35.126   3.2421   45.631   8.7675   33.462   3.4894   65.525   6.6902   57.476   3.0355 8.049519 7.346615 
1 1 1   13   31   13 o   64.362   3.7387   42.837   3.8404   43.851   8.5795   42.583   4.2946   64.021   6.7005   64.703   3.3187 -0.6824799 7.477385 
1 1 1   13   31   14 o   29.000   6.2082   10.295   3.9065   5.6627   7.7872   11.853   4.5159   25.461   10.162   32.540   7.1339 -7.079317 12.41645 
1 1 1   13   31   15 o   46.667   4.7552   23.121   3.2389   24.955   7.7798   22.736   3.5623   46.279   8.7248   47.056   3.7852 -0.7777863 9.510474 
1 1 1   13   31   16 o   41.294   6.2046   17.564   3.0602   23.302   10.270   17.005   3.2059   41.970   11.765   40.618   3.9463 1.351433 12.40922 
1 1 1   13   31   17 o   44.307   6.3894   25.933   3.1773   20.239   10.737   26.480   3.3263   37.772   12.353   50.842   3.2711 -13.07071 12.77883 
1 1 1   13   31   18 o   44.302   6.3928   27.308   3.1069   19.177   10.826   28.037   3.2433   36.267   12.404   52.338   3.0984 -16.07108 12.78556 
1 1 1   13   31   19 o   25.244   4.9332   8.8631   2.8559  -2.5006   7.5027   10.789   3.0884   18.619   8.5948   31.869   4.8454 -13.25066 9.866497 
1 1 1   13   31   20 o   20.617   5.6693   4.1368   2.7327   3.6062   7.1834   4.2266   2.9548   21.783   9.3042   19.450   6.4805 2.332726 11.33867 
1 1 1   13   31   21 o   26.346   6.1618   7.6267   3.1418   11.642   7.3856   6.7395   3.4716   28.913   10.212   23.779   6.8975 5.133223 12.32352 
1 1 1   13   31   22 o   19.015   5.7578   2.1253   2.9737   5.2340   7.5074   1.5468   3.2386   22.547   9.5672   15.482   6.4093 7.064880 11.51563 
1 1 1   13   31   23 o   22.045   5.8381   5.4988   2.8452   5.7773   7.6568   5.4542   3.0647   22.776   9.6630   21.314   6.5544 1.461649 11.67620 
1 1 1   13   32    0 o   30.080   10.831   14.548   8.0995   11.824   10.743   18.135   12.329   26.950   14.536   33.209   16.061 0.000000 0.000000 
1 1 1   13   32    1 o   62.239   4.8998   40.534   6.0966   42.162   8.7367   38.988   8.5116   63.475   6.8820   61.002   6.9764 2.473068 9.799597 
1 1 1   13   32    2 o   72.771   3.5497   53.268   4.3230   56.166   9.1628   52.438   4.9030   73.541   6.2297   72.002   3.4048 1.539902 7.099435 
1 1 1   13   32    3 o   54.640   4.9648   34.032   4.1232   27.574   8.7514   35.875   4.6746   49.846   9.1176   59.434   3.9326 -9.587601 9.929567 
1 1 1   13   32    4 o   91.124   3.1517   84.434   5.3618   85.582   9.4774   83.893   6.5025   91.251   5.1930   90.997   3.5729 0.2545319 6.303413 
1 1 1   13   32    5 o   70.233   3.6152   48.866   3.9572   53.691   9.3119   47.803   4.3716   71.692   6.4943   68.773   3.1783 2.918976 7.230346 
1 1 1   13   32    6 o   52.249   5.2761   30.640   4.2507   26.850   9.0540   31.712   4.8142   48.753   9.6283   55.745   4.3181 -6.991940 10.55223 
1 1 1   13   32    7 o   73.915   4.3742   42.330   3.9493   79.037   13.876   39.094   4.1197   85.699   8.0959   62.130   3.3154 23.56927 8.748480 
1 1 1   13   32    8 o   36.132   7.4960   11.263   4.2317   23.117   11.964   9.5677   4.5241   42.942   12.900   29.322   7.6389 13.61955 14.99200 
1 1 1   13   32    9 o   64.567   3.9246   44.932   3.6361   41.286   9.0130   45.640   3.9739   61.988   7.2700   67.145   2.9592 -5.156696 7.849135 
1 1 1   13   32   10 o   37.904   5.7845   15.064   3.2202   17.719   8.3775   14.604   3.4882   38.209   10.598   37.600   4.6385 0.6082344 11.56908 
1 1 1   13   32   11 o   87.475   3.0101   73.223   4.3081   88.800   9.7240   69.419   4.8055   92.191   5.2738   82.758   2.9033 9.432999 6.020192 
1 1 1   13   32   12 f   75.192   3.2173   54.558   3.6818   65.040   9.0871   52.500   4.0271   78.411   5.7946   71.973   2.7977 6.437721 6.434585 
1 1 1   13   32   13 o   49.981   4.9073   28.319   3.3187   26.138   8.3329   28.730   3.6181   46.950   9.2022   53.011   3.4126 -6.060837 9.814540 
1 1 1   13   32   14 o   42.636   5.1910   18.267   3.2054   23.868   8.1655   17.247   3.4852   44.477   9.4625   40.796   4.2715 3.681217 10.38191 
1 1 1   13   32   15 o   38.128   5.2478   18.831   2.9636   12.960   6.8833   20.167   3.2836   32.038   9.8169   44.219   3.7128 -12.18144 10.49559 
1 1 1   13   32   16 o   46.806   5.7657   19.724   3.0879   34.684   10.852   18.406   3.2210   51.454   10.880   42.158   3.8202 9.296154 11.53137 
1 1 1   13   32   17 o   32.929   6.4346   13.363   2.9677   11.907   11.306   13.471   3.0755   29.999   12.134   35.859   4.2884 -5.859983 12.86918 
1 1 1   13   32   18 o   26.026   5.8653   8.1769   2.9223   6.9422   7.8545   8.3753   3.1484   24.928   10.101   27.125   5.9651 -2.196547 11.73069 
1 1 1   13   32   19 o   21.157   5.4404   5.2736   2.8841  -0.9583   7.5851   6.3268   3.1183   19.098   8.7447   23.216   6.4748 -4.117735 10.88087 
1 1 1   13   32   20 o   20.242   5.9485   2.4336   3.0644   7.5945   7.5261   1.4080   3.3551   24.880   9.9672   15.604   6.4956 9.275387 11.89693 
1 1 1   13   32   21 o   34.003   6.0754   14.689   3.6641   16.715   7.7216   14.100   4.1626   33.290   10.438   34.716   6.2204 -1.426830 12.15079 
1 1 1   13   32   22 o   23.036   6.1207   5.5776   3.0403   10.669   7.5403   4.5892   3.3223   26.426   10.140   19.646   6.8582 6.780220 12.24137 
1 1 1   13   33    0 o   49.561   8.6502   30.870   7.5909   43.349   11.069   19.791   10.430   63.250   9.0223   35.873   14.762 0.000000 0.000000 
1 1 1   13   33    1 o   39.055   7.8443   17.849   6.2205   16.662   7.7524   19.996   10.423   37.719   10.080   40.392   12.022 -2.672653 15.68854 
1 1 1   13   33    2 o   25.318   6.4236   4.7060   3.4203   11.053   7.9070   3.2449   3.7936   31.251   10.601   19.385   7.2574 11.86604 12.84726 
1 1 1   13   33    3 o   24.490   6.5801   5.4558   4.1530   5.1189   7.9057   5.5841   4.8807   25.474   10.211   23.506   8.3019 1.968388 13.16015 
1 1 1   13   33    4 o   54.328   4.2193   28.890   3.7064   34.798   8.4560   27.485   4.1236   56.806   7.4429   51.850   3.9765 4.956684 8.438525 
1 1 1   13   33    5 o   35.619   5.9560   13.574   3.4602   15.306   8.1483   13.193   3.8219   35.667   10.632   35.572   5.3721 0.9560013E-01 11.91197 
1 1 1   13   33    6 o   34.782   5.9339   15.790   4.0054   7.6871   8.0714   18.437   4.6135   27.592   10.519   41.972   5.4959 -14.38070 11.86788 
1 1 1   13   33    7 o  102.697   3.9098  104.772   5.8197  119.451   15.047  102.190   6.3108  105.091   7.1588  100.302   3.1459 4.789429 7.819517 
1 1 1   13   33    8 o   37.161   6.1298   14.172   3.8869   20.012   8.3086   12.536   4.3978   40.654   10.221   33.668   6.7691 6.985954 12.25964 
1 1 1   13   33    9 o   37.752   5.5916   13.081   3.1494   21.425   8.2589   11.661   3.4068   42.106   9.9524   33.398   5.1003 8.707294 11.18317 
1 1 1   13   33   10 o   61.354   3.7317   36.023   3.4250   45.490   8.7196   34.296   3.7243   64.710   6.7374   57.997   3.2108 6.713039 7.463397 
1 1 1   13   33   11 o   37.480   5.8001   18.106   3.1776   12.841   8.3399   19.001   3.4369   32.039   10.887   42.921   4.0037 -10.88253 11.60020 
1 1 1   13   33   12 o   40.397   5.5557   16.556   3.1586   22.163   8.5050   15.659   3.4019   42.001   10.210   38.794   4.3846 3.207832 11.11141 
1 1 1   13   33   13 o   21.063   5.4482   4.9811   2.9572 -19.1263   11.862   6.5786   3.0536   18.017   8.9091   24.108   6.2736 -6.090658 10.89636 
1 1 1   13   33   14 o   19.793   6.2683   1.0959   2.9538   3.8169   10.398   0.8571   3.0807   24.830   10.903   14.755   6.1880 10.07526 12.53653 
1 1 1   13   33   15 o   28.089   5.9464   10.366   3.0306   1.3019   11.274   11.072   3.1464   23.885   10.849   32.293   4.8717 -8.407688 11.89284 
1 1 1   13   33   16 o   29.153   5.3653   11.580   2.8845   5.7815   7.3492   12.636   3.1362   23.775   9.7224   34.531   4.5412 -10.75605 10.73069 
1 1 1   13   33   17 o   32.172   5.6353   13.112   2.8454   11.604   7.7160   13.349   3.0611   28.847   10.413   35.497   4.3117 -6.650368 11.27052 
1 1 1   13   33   18 o   51.260   4.8191   30.485   3.2907   29.661   8.3998   30.635   3.5766   48.120   9.0603   54.400   3.2873 -6.279865 9.638188 
1 1 1   13   33   19 o   57.212   4.0828   36.710   3.2170   36.646   8.3544   36.721   3.4858   54.785   7.6247   59.638   2.9225 -4.852348 8.165584 
1 1 1   13   33   20 o   21.467   6.0337   4.8102   3.1839   6.1840   7.9180   4.5452   3.4774   23.158   9.8259   19.776   7.0053 3.381950 12.06737 
1 1 1   13   34    0 o   23.788   13.672   9.4640   10.206   9.4640   10.206  ?   ?    23.788   13.672  ?   ?  0.000000 0.000000 
1 1 1   13   34    1 o   34.484   7.8056   13.444   5.7754   19.261   10.270   10.754   6.9844   38.699   12.018   30.269   9.9634 8.429720 15.61114 
1 1 1   13   34    2 o   44.393   6.3224   22.695   5.3948   24.997   8.1131   20.871   7.2230   46.359   9.0738   42.427   8.8066 3.932266 12.64479 
1 1 1   13   34    3 o   74.315   3.3777   55.064   4.5050   62.805   8.7449   52.267   5.2561   77.156   5.6670   71.473   3.6769 5.683090 6.755323 
1 1 1   13   34    4 o   43.892   4.8710   16.340   3.4780   30.055   8.4714   13.560   3.8143   51.846   8.1697   35.939   5.3067 15.90725 9.741933 
1 1 1   13   34    5 o   32.161   5.6928   13.541   3.3026   7.1004   7.8747   14.916   3.6381   26.502   10.320   37.820   4.8097 -11.31851 11.38558 
1 1 1   13   34    6 f   33.077   6.2402   15.569   4.2010   1.6428   11.376   17.768   4.5205   25.183   11.195   40.971   5.5168 -15.78801 12.48041 
1 1 1   13   34    7 o   32.621   5.8214   13.752   3.3811   8.2697   8.1498   14.891   3.7159   27.537   10.549   37.706   4.9275 -10.16918 11.64284 
1 1 1   13   34    8 f   35.313   6.1038   14.434   3.8220   14.657   8.0725   14.369   4.3391   33.980   10.676   36.645   5.9204 -2.665054 12.20767 
1 1 1   13   34    9 o   67.223   3.4496   41.847   3.5380   57.059   8.9409   39.023   3.8524   72.623   6.1557   61.823   3.1157 10.80009 6.899242 
1 1 1   13   34   10 o   78.495   3.3926   67.333   4.5268   59.963   8.9149   69.893   5.2546   74.363   5.9941   82.627   3.1797 -8.263962 6.785298 
1 1 1   13   34   11 o   22.310   5.9840   4.9939   3.0326   3.6251   8.0241   5.2220   3.2756   23.076   9.8443   21.544   6.8060 1.531939 11.96797 
1 1 1   13   34   12 o   22.580   6.0941   4.8450   2.9775   5.6342   8.1192   4.7224   3.2005   24.535   10.152   20.625   6.7445 3.910749 12.18825 
1 1 1   13   34   13 o   23.499   6.1769   4.4392   3.0753   10.839   7.5198   3.1539   3.3700   28.837   10.293   18.161   6.8321 10.67533 12.35387 
1 1 1   13   34   14 o   37.803   6.7730   14.375   3.1710   25.495   11.440   13.449   3.3003   40.059   12.726   35.548   4.6420 4.510517 13.54604 
1 1 1   13   34   15 o   18.848   5.7073   2.7434   3.0014  -9.7902   11.280   3.6984   3.1137   19.123   9.2962   18.573   6.6238 0.5492477 11.41461 
1 1 1   13   34   16 o   27.257   5.9646   9.8895   3.0502   1.7688   11.760   10.475   3.1583   23.427   10.794   31.087   5.0798 -7.660263 11.92929 
1 1 1   13   34   17 o   22.493   5.8029   6.4515   3.4391   0.7817   7.9871   7.7420   3.8105   19.975   9.0887   25.011   7.2172 -5.036388 11.60572 
1 1 1   13   34   18 o   25.734   6.3039   6.7249   2.9699   13.815   8.1021   5.6243   3.1920   29.860   10.681   21.609   6.6982 8.250673 12.60772 
1 1 1   13   34   19 o   19.115   5.9152   2.3703   3.3204   5.9403   8.2180   1.6738   3.6299   22.378   9.7603   15.852   6.6856 6.526345 11.83048 
1 1 1   13   35    0 o   14.527   7.1797  -6.1912   7.2912  -6.5929   10.308  -5.7890   10.315   14.375   10.077   14.679   10.230 0.000000 0.000000 
1 1 1   13   35    1 o   31.698   7.9146   12.368   5.9413   13.435   10.852   11.911   7.1000   32.349   12.236   31.047   10.042 1.302402 15.82918 
1 1 1   13   35    2 o   78.905   4.7478   65.476   6.8030   74.689   12.879   61.911   8.0119   81.277   7.9227   76.532   5.2344 4.745552 9.495686 
1 1 1   13   35    3 o   29.789   5.7493   9.0787   2.9437   13.241   6.7761   8.1105   3.2682   32.655   9.6875   26.924   6.1943 5.731054 11.49861 
1 1 1   13   35    4 o   20.709   5.9628   3.3369   3.2898   2.5630   7.6696   3.5113   3.6419   22.261   9.5646   19.157   7.1230 3.104494 11.92552 
1 1 1   13   35    5 o   53.219   5.8933   29.205   3.5883   38.253   11.728   28.271   3.7690   54.045   11.224   52.394   3.5968 1.651100 11.78655 
1 1 1   13   35    6 o   41.281   5.0541   15.535   2.9137   25.730   8.1171   14.028   3.1217   45.890   9.1683   36.671   4.2564 9.219540 10.10815 
1 1 1   13   35    7 o   19.003   5.8637   1.0919   3.1722   3.1759   8.0043   0.7037   3.4551   22.750   9.7728   15.256   6.4826 7.494183 11.72737 
1 1 1   13   35    8 o   48.913   5.0768   27.024   3.8703   27.204   8.3443   26.975   4.3687   47.039   9.1976   50.786   4.3010 -3.747684 10.15356 
1 1 1   13   35    9 o   30.584   5.7655   12.043   3.1694   8.1851   8.0244   12.756   3.4499   26.533   10.400   34.634   4.9805 -8.100166 11.53104 
1 1 1   13   35   10 o   19.719   5.7202   3.2394   3.0279  -0.0997   7.9799   3.8010   3.2727   20.385   9.2066   19.053   6.7912 1.332087 11.44035 
1 1 1   13   35   11 f   24.685   6.2098   6.2373   3.0521   9.7156   7.8118   5.6107   3.3157   27.377   10.374   21.994   6.8285 5.382383 12.41966 
1 1 1   13   35   12 o   25.601   5.9875   7.2377   3.0718   10.496   6.7510   6.3870   3.4496   27.980   9.7755   23.223   6.9167 4.757755 11.97501 
1 1 1   13   35   13 o   19.667   6.1170   2.5439   3.0184  -0.4498   11.165   2.7799   3.1351   22.179   10.332   17.155   6.5510 5.024237 12.23401 
1 1 1   13   35   14 o   33.008   6.7047   11.726   3.1602   19.446   10.877   11.014   3.3027   34.222   12.363   31.793   5.1940 2.429214 13.40942 
1 1 1   13   35   15 o   16.720   5.6491  -0.4906   3.0714  -5.1835   11.261  -0.1135   3.1925   19.901   9.5827   13.538   5.9852 6.362474 11.29822 
1 1 1   13   35   16 o   24.305   5.2671   8.4699   2.9983  -0.2862   7.8821   9.9512   3.2420   19.215   8.8469   29.395   5.7186 -10.17918 10.53422 
1 1 1   13   35   17 o   14.568   4.9140  -2.4700   3.4082  -7.4506   7.7688  -1.2831   3.7926   15.713   7.6564   13.423   6.1619 2.289188 9.827962 
1 1 1   13   36    0 f   25.438   9.9257   12.240   7.2536   13.979   10.628   10.724   9.9244   26.933   14.477   23.943   13.582 0.000000 0.000000 
1 1 1   13   36    1 o   42.205   6.2797   22.089   5.2702   14.742   7.4591   29.412   7.4472   33.495   10.210   50.916   7.3132 -17.42043 12.55934 
1 1 1   13   36    2 o   22.401   6.5740   3.9913   4.8699   2.7457   6.9175   5.2152   6.8569   21.406   9.1364   23.395   9.4550 -1.989697 13.14800 
1 1 1   13   36    3 o   38.390   7.5354   18.111   5.6321   25.393   10.251   14.962   6.7408   42.555   11.690   34.225   9.5114 8.330124 15.07084 
1 1 1   13   36    4 o   55.175   6.1909   0.0000   0.0000  ?   ?    33.482   6.8317  ?   ?    55.175   6.1909      ?      ? 
1 1 1   13   36    5 o   28.830   7.1206   11.381   5.4832   1.9241   11.434   14.206   6.2486   24.159   10.960   33.502   9.0938 -9.343006 14.24115 
1 1 1   13   36    6 o   16.900   5.2704   0.8180   2.9205  -1.8405   6.9717   1.3838   3.2163   18.262   8.3711   15.538   6.4059 2.723701 10.54088 
1 1 1   13   36    7 o   27.974   6.0291   8.4044   3.0082   12.596   7.2872   7.5434   3.3027   30.469   10.177   25.480   6.4675 4.989542 12.05819 
1 1 1   13   36    8 o   36.254   5.5840   18.928   3.7819   9.3213   7.3215   22.424   4.4167   26.770   10.070   45.738   4.8282 -18.96811 11.16804 
1 1 1   13   36    9 o   32.935   5.4075   15.110   3.0705   9.1265   7.0898   16.491   3.4066   26.422   9.9156   39.449   4.3178 -13.02684 10.81491 
1 1 1   13   36   10 o   37.464   5.1490   16.363   3.0786   17.064   6.7252   16.177   3.4627   35.932   9.2917   38.995   4.4398 -3.063435 10.29792 
1 1 1   13   36   11 o   27.736   6.7045   9.3911   3.5312   10.391   10.871   9.2732   3.7337   27.527   11.588   27.945   6.7471 -0.4180698 13.40891 
1 1 1   13   36   12 o   16.527   6.6322   0.0000   0.0000  ?   ?    2.2674   3.3404  ?   ?    16.527   6.6322      ?      ? 
1 1 1   13   36   13 o   34.368   6.1704   17.815   3.1631   11.536   11.491   18.330   3.2902   27.160   11.689   41.577   3.9567 -14.41726 12.34081 
1 1 1   13   36   14 o   17.113   5.0858   2.1255   2.9164  -5.1324   6.9741   3.6637   3.2106   15.957   7.6489   18.268   6.7050 -2.310600 10.17162 
1 1 1   13   36   15 o   33.731   5.7291   16.205   3.1161   13.667   8.1182   16.644   3.3747   28.341   10.615   39.120   4.3132 -10.77930 11.45823 
1 1 1   13   37    0 o   30.091   10.386   17.477   7.3040   19.580   10.813   15.712   9.9053   31.885   15.083   28.297   14.282 0.000000 0.000000 
1 1 1   13   37    1 o   32.272   7.0717   14.314   5.0899   16.844   7.3264   11.953   7.0767   35.055   9.9728   29.489   10.029 5.566204 14.14342 
1 1 1   13   37    2 o   32.448   6.7917   14.162   5.0084   8.9108   7.0063   19.650   7.1621   26.222   9.8538   38.673   9.3494 -12.45099 13.58340 
1 1 1   13   37    3 o   24.905   6.8734   7.2092   5.6943  -4.4858   10.666   11.871   6.7343   20.307   9.6573   29.503   9.7833 -9.195662 13.74688 
1 1 1   13   37    4 o   30.804   6.7715   12.912   4.7495   9.8227   6.8275   15.808   6.6114   27.132   9.7952   34.475   9.3522 -7.342901 13.54291 
1 1 1   13   37    5 o   36.390   7.8931   17.773   5.6416   24.664   11.568   15.622   6.4622   38.384   12.822   34.396   9.2083 3.987843 15.78625 
1 1 1   13   37    6 o   21.421   6.7377   2.5675   5.4406  -1.0027   10.935   3.7420   6.2720   21.793   10.181   21.049   8.8286 0.7435608 13.47541 
1 1 1   13   37    7 o   17.365   5.9561  -5.9013   5.2048  -4.2492   10.749  -6.4072   5.9487   20.356   9.6872   14.375   6.9324 5.980501 11.91222 
1 1 1   13   37    8 o   23.574   7.0851   5.5589   5.1488   8.1979   10.685   4.7609   5.8759   25.709   11.171   21.440   8.7181 4.269541 14.17012 
1 1 1   13   37    9 o   21.828   6.2736   4.5031   5.0847 -11.1074   10.551   9.2252   5.8030   17.643   8.6744   26.014   9.0656 -8.371088 12.54715 
1 1 1   13   37   10 o   21.217   6.4881   3.8759   3.8670   4.0408   11.050   3.8529   4.1280   23.252   10.610   19.182   7.4714 4.070173 12.97627 
1 1 1   13   37   11 o   23.757   7.1938   5.1094   4.8768   13.569   11.370   3.2020   5.3987   28.146   11.850   19.368   8.1603 8.777332 14.38757 
1 1 1   13   37   12 o   17.173   5.7642  -1.8786   4.8403 -11.0819   11.229   0.2216   5.3642   17.678   8.7236   16.667   7.5368 1.010765 11.52846 
1 1 1   13   38    0 o   19.213   8.6160   5.8956   7.1841   2.0271   10.583   9.2019   9.7838   17.104   11.465   21.321   12.865 0.000000 0.000000 
1 1 1   13   38    1 o   32.802   6.8579   15.287   4.8032   15.085   6.5018   15.529   7.1266   32.899   9.4062   32.705   9.9824 0.1938820 13.71583 
1 1 1   13   38    2 o   32.274   6.6987   16.577   5.7194   3.7018   9.9692   22.893   6.9829   22.631   10.252   41.917   8.6249 -19.28639 13.39733 
1 1 1   13   38    3 o   30.656   6.8350   12.907   4.9772   19.900   7.5019   7.4084   6.6520   37.372   9.8836   23.940   9.4436 13.43243 13.66996 
1 1 1   13   38    4 o   27.184   6.9872   10.616   4.8942   11.090   7.3997   10.248   6.5254   27.464   10.165   26.904   9.5896 0.5601177 13.97445 
1 1 1   13   38    5 o   34.119   6.9503   16.810   5.0095   15.839   7.6277   17.547   6.6430   32.437   10.400   35.800   9.2231 -3.363071 13.90067 
1 1 1   13   38    6 o   40.674   6.0579   22.214   4.8054   17.321   7.3428   25.880   6.3554   34.477   10.041   46.871   6.7796 -12.39467 12.11578 
1 1 1   13   38    7 o   24.311   6.5160   7.9462   4.5167   5.1310   6.7804   10.192   6.0561   21.783   9.1597   26.840   9.2700 -5.057632 13.03205 
1 1 1   13   38    8 o   25.271   7.3021   9.0225   5.2850   11.766   11.075   8.2136   6.0138   26.319   11.403   24.223   9.1240 2.096609 14.60425 
1 1 1   14    0    0 o  643.735   13.908  4168.58  178.695  4180.80  253.419  4156.50  252.012  644.670   19.695  642.799   19.643 0.000000 0.000000 
1 1 1   14    0    1 o  179.421   3.0096  322.400   10.782  316.983   15.005  328.183   15.504  177.864   4.2234  180.979   4.2887 0.000000 0.000000 
1 1 1   14    0    2 o  149.148   2.6757  222.820   7.9674  227.072   11.451  218.830   11.093  150.527   3.8091  147.769   3.7588 0.000000 0.000000 
1 1 1   14    0    3 o  674.098   12.633  4570.23  159.880  4556.71  195.243  4597.73  278.549  673.414   14.511  674.781   20.683 0.000000 0.000000 
1 1 1   14    0    4 o  435.016   8.1812  1900.85   66.970  1901.36   82.021  1899.84  115.998  435.419   9.4285  434.613   13.373 0.000000 0.000000 
1 1 1   14    0    5 o  202.583   3.3143  411.077   13.409  405.322   18.717  417.146   19.220  201.126   4.6586  204.039   4.7155 0.000000 0.000000 
1 1 1   14    0    6 o  517.649   9.6819  2708.70   95.089  2648.01  161.016  2741.19  117.830  512.708   15.735  522.590   11.285 0.000000 0.000000 
1 1 1   14    0    7 o  374.696   7.0934  1403.37   49.692  1427.28   87.542  1392.00   60.359  376.786   11.641  372.606   8.1082 0.000000 0.000000 
1 1 1   14    0    8 o  167.319   3.5689  280.438   11.225  282.067   19.497  279.630   13.729  167.593   5.8323  167.044   4.1150 0.000000 0.000000 
1 1 1   14    0    9 o  272.582   4.2951  744.617   23.389  745.201   33.198  744.042   32.956  272.686   6.0941  272.477   6.0542 0.000000 0.000000 
1 1 1   14    0   10 o  368.214   5.6783  1359.45   41.771  1350.87   58.804  1368.19   59.347  367.041   8.0191  369.386   8.0417 0.000000 0.000000 
1 1 1   14    0   11 o  271.902   4.2935  741.048   23.322  737.923   33.018  744.160   32.947  271.327   6.0913  272.477   6.0525 0.000000 0.000000 
1 1 1   14    0   12 o   64.982   5.2491   48.555   5.2156   35.241   10.212   53.253   6.0664   57.370   9.6181   72.595   4.2077 0.000000 0.000000 
1 1 1   14    0   13 f  332.378   5.1672  1108.11   34.312  1101.70   48.396  1114.59   48.653  331.409   7.3095  333.347   7.3055 0.000000 0.000000 
1 1 1   14    0   14 o  152.310   2.8555  232.532   8.6739  234.021   12.606  231.193   11.954  152.764   4.1326  151.855   3.9418 0.000000 0.000000 
1 1 1   14    0   15 o  255.093   4.9453  650.660   23.783  645.077   29.120  661.843   41.213  253.625   5.7474  256.561   8.0493 0.000000 0.000000 
1 1 1   14    0   16 o  216.903   4.3924  471.942   17.892  470.911   21.862  474.033   31.135  216.700   5.0505  217.107   7.1878 0.000000 0.000000 
1 1 1   14    0   17 o  208.423   4.1061  436.228   16.314  436.187   20.264  436.305   27.503  208.540   4.8644  208.305   6.6164 0.000000 0.000000 
1 1 1   14    0   18 o   32.263   6.5120   11.814   3.6010   17.572   6.0800   8.7031   4.4692   39.146   8.9263   25.379   9.4839 0.000000 0.000000 
1 1 1   14    0   19 o  142.732   2.6734  204.529   7.6105  200.674   10.974  208.102   10.564  141.420   3.8863  144.045   3.6721 0.000000 0.000000 
1 1 1   14    0   20 o  263.253   4.1616  694.476   21.837  719.621   32.186  673.030   29.725  267.637   6.0199  258.869   5.7477 0.000000 0.000000 
1 1 1   14    0   21 f   38.995   7.0277   20.559   3.6939   14.413   8.4345   22.018   4.1089   31.761   13.308   46.228   4.5235 0.000000 0.000000 
1 1 1   14    0   22 o  116.223   2.4488  135.870   5.6542  132.703   8.3568  138.543   7.6786  114.945   3.6432  117.502   3.2730 0.000000 0.000000 
1 1 1   14    0   23 o   48.163   3.5756   23.763   3.2658   25.045   5.3960   23.022   4.1025   49.005   5.6326   47.321   4.4061 0.000000 0.000000 
1 1 1   14    0   24 o  112.086   3.0883  125.978   6.5578  124.783   8.0857  128.276   11.210  111.430   3.6367  112.742   4.9925 0.000000 0.000000 
1 1 1   14    0   25 o  116.801   2.5049  136.437   5.7869  141.392   8.8632  132.756   7.6401  118.615   3.7443  114.986   3.3283 0.000000 0.000000 
1 1 1   14    0   26 o  129.956   3.0759  171.027   7.4724  166.900   13.000  173.064   9.1315  128.626   5.0706  131.287   3.4831 0.000000 0.000000 
1 1 1   14    0   27 f  162.388   2.9056  264.587   9.3821  269.191   13.989  260.823   12.648  163.639   4.2810  161.138   3.9299 0.000000 0.000000 
1 1 1   14    0   28 f   75.230   4.0648   60.691   4.7886   53.510   10.353   62.646   5.4011   71.636   7.3659   78.825   3.4401 0.000000 0.000000 
1 1 1   14    0   29 o  109.904   2.5533  121.519   5.5401  121.899   8.4753  121.236   7.3206  110.003   3.8627  109.805   3.3403 0.000000 0.000000 
1 1 1   14    0   30 o   26.548   6.3922   9.7110   3.0894   7.8307   5.1853   10.746   3.8467   22.834   10.467   30.261   7.3402 0.000000 0.000000 
1 1 1   14    0   31 f   22.945   6.9493   7.4531   3.1996   9.1726   5.0966   6.3346   4.1105   25.274   10.305   20.615   9.3262 0.000000 0.000000 
1 1 1   14    0   32 o   56.783   3.1759   34.145   3.4157   29.076   5.3836   37.561   4.4189   52.818   5.1880   60.749   3.6647 0.000000 0.000000 
1 1 1   14    0   33 o   80.867   3.0662   64.162   4.3168   72.451   8.6967   61.452   4.9727   83.826   5.2293   77.909   3.2031 0.000000 0.000000 
1 1 1   14    0   34 o   29.084   6.8007   12.978   3.3667   7.9549   8.5496   13.900   3.6626   21.961   12.552   36.207   5.2381 0.000000 0.000000 
1 1 1   14    0   35 o   79.456   3.6801   65.522   4.5359   66.248   10.321   65.348   5.0498   78.704   6.6481   80.208   3.1585 0.000000 0.000000 
1 1 1   14    0   36 o   54.489   8.2241   33.444   8.5432   33.444   8.5432  ?   ?    54.489   8.2241  ?   ?  0.000000 0.000000 
1 1 1   14    0   37 o   40.308   12.825   23.820   9.0740   23.820   9.0740  ?   ?    40.308   12.825  ?   ?  0.000000 0.000000 
1 1 1   14    1    0 o  657.311   10.017  4340.23  131.542  4303.96  184.503  4377.73  187.593  654.527   14.109  660.096   14.224 0.000000 0.000000 
1 1 1   14    1    1 o  352.347   3.8285  1242.53   26.977  1232.47   37.842  1252.92   38.467  350.899   5.3922  353.795   5.4364 -2.895660 7.656989 
1 1 1   14    1    2 o  232.870   2.8241  542.650   13.019  543.153   17.230  541.980   19.875  233.005   3.6973  232.736   4.2698 0.2690887 5.648147 
1 1 1   14    1    3 o  321.434   3.7965  1030.85   24.046  1015.27   31.312  1053.25   37.542  318.508   4.9154  324.361   5.7871 -5.852966 7.592935 
1 1 1   14    1    4 o  496.003   7.5763  2469.49   75.154  2455.27  105.690  2484.02  106.888  494.565   10.685  497.441   10.744 -2.876862 15.15255 
1 1 1   14    1    5 o  747.538   9.8507  5651.57  139.825  5543.88  237.405  5708.76  173.019  741.250   16.014  753.827   11.476 -12.57642 19.70131 
1 1 1   14    1    6 o  104.028   1.9068  108.936   3.9420   98.492   5.7077  118.462   5.4509   99.228   2.8760  108.828   2.5044 -9.599503 3.813571 
1 1 1   14    1    7 o  444.012   5.1818  1977.46   45.619  1991.64   60.776  1959.16   69.040  445.897   6.8151  442.127   7.8077 3.770081 10.36368 
1 1 1   14    1    8 o  203.643   2.5503  415.896   10.325  424.723   13.946  405.189   15.360  206.046   3.3843  201.240   3.8162 4.805420 5.100682 
1 1 1   14    1    9 o  274.185   3.0472  752.232   16.709  747.396   23.466  757.206   23.798  273.292   4.2931  275.078   4.3257 -1.786285 6.094455 
1 1 1   14    1   10 o  247.661   2.7923  613.355   13.825  626.188   19.923  601.437   19.199  250.157   3.9820  245.165   3.9156 4.991119 5.584636 
1 1 1   14    1   11 o  255.843   3.0925  653.968   15.635  662.597   24.116  647.711   20.536  257.279   4.6867  254.406   4.0361 2.873245 6.185085 
1 1 1   14    1   12 o   87.449   2.1577   75.425   3.6862   81.440   5.9792   71.738   4.6818   90.218   3.3137   84.681   2.7644 5.536690 4.315403 
1 1 1   14    1   13 o  448.359   4.8561  2015.97   43.544  2007.30   61.331  2024.77   61.835  447.390   6.8543  449.328   6.8808 -1.937469 9.712187 
1 1 1   14    1   14 o  191.907   2.6251  368.491   10.072  362.879   14.033  374.455   14.466  190.402   3.6851  193.412   3.7397 -3.010391 5.250199 
1 1 1   14    1   15 o  100.765   1.9807  100.128   3.9345  110.028   6.2149   93.507   5.0828  104.858   2.9635   96.673   2.6289 8.185715 3.961444 
1 1 1   14    1   16 o  184.127   2.6059  339.338   9.5933  344.052   13.778  334.903   13.365  185.366   3.7165  182.888   3.6539 2.477249 5.211836 
1 1 1   14    1   17 o  119.894   1.9239  144.587   4.5902  132.140   6.6227  156.095   6.3679  114.897   2.8820  124.891   2.5494 -9.993935 3.847786 
1 1 1   14    1   18 o  249.038   3.5845  624.786   17.778  566.784   25.395  680.524   24.895  237.612   5.3439  260.465   4.7789 -22.85298 7.169044 
1 1 1   14    1   19 o  135.131   1.9320  183.241   5.2087  194.801   7.2918  171.197   7.4429  139.500   2.6135  130.763   2.8459 8.736649 3.863935 
1 1 1   14    1   20 o  130.042   1.7929  169.291   4.6629  170.505   6.6223  168.097   6.5667  130.505   2.5372  129.580   2.5338 0.9245911 3.585754 
1 1 1   14    1   21 f  164.744   2.5982  273.816   8.4805  286.997   11.413  257.567   12.672  169.231   3.3721  160.257   3.9536 8.974823 5.196330 
1 1 1   14    1   22 o   32.094   3.3583   10.406   2.1426   9.2547   3.0665   11.503   2.9950   30.340   5.0535   33.847   4.4242 -3.506886 6.716545 
1 1 1   14    1   23 o   67.654   2.0453   45.335   2.7421   42.212   3.5966   49.669   4.2375   64.910   2.7705   70.398   3.0097 -5.488411 4.090683 
1 1 1   14    1   24 o  107.256   2.3235  113.871   4.8227  121.213   8.0003  109.679   6.0445  109.901   3.6398  104.610   2.8890 5.290688 4.646985 
1 1 1   14    1   25 o   76.881   1.7996   59.192   2.7656   56.581   3.8741   61.906   3.9493   75.150   2.5776   78.611   2.5119 -3.460213 3.599128 
1 1 1   14    1   26 o   51.624   2.4140   26.722   2.4877   27.210   3.6465   26.297   3.4023   52.059   3.5023   51.189   3.3233 0.8700600 4.828087 
1 1 1   14    1   27 o  153.704   1.9843  236.909   6.0997  236.554   8.6398  237.262   8.6129  153.589   2.8126  153.820   2.7997 -0.2314148 3.968512 
1 1 1   14    1   28 o   25.117   5.0258   6.6197   2.6380   6.3603   3.7232   6.8812   3.7382   24.673   7.1388   25.561   7.0763 -0.8876781 10.05167 
1 1 1   14    1   29 f   48.541   2.4800   23.719   2.4050   22.399   3.3938   25.050   3.4087   47.176   3.5969   49.906   3.4151 -2.730083 4.959911 
1 1 1   14    1   30 o  107.967   2.0809  115.916   4.4678  132.014   6.7494  103.360   5.9607  114.563   2.9457  101.371   2.9401 13.19189 4.161859 
1 1 1   14    1   31 o   50.245   2.7059   25.551   2.6660   25.405   4.1980   25.650   3.4512   50.068   4.1923   50.421   3.4224 -0.3526344 5.411836 
1 1 1   14    1   32 o   59.735   2.0342   36.018   2.4181   40.799   3.4660   31.483   3.3753   63.627   2.7237   55.843   3.0221 7.783775 4.068354 
1 1 1   14    1   33 o   55.355   2.2069   31.039   2.4380   30.536   3.3292   31.620   3.5802   54.894   3.0324   55.816   3.2071 -0.9224129 4.413714 
1 1 1   14    1   34 o   72.033   2.0873   52.651   2.9986   58.241   4.3170   47.439   4.1683   75.762   2.8491   68.304   3.0513 7.458206 4.174662 
1 1 1   14    1   35 o   37.520   3.3435   14.962   2.4612   11.850   3.4986   18.010   3.4631   33.407   5.2363   41.634   4.1590 -8.227154 6.687010 
1 1 1   14    1   36 o   25.964   7.2548   7.4337   5.6351   10.123   8.1340   4.9520   7.8142   28.233   10.616   23.695   9.8913 4.538296 14.50966 
1 1 1   14    1   37 f   20.385   6.5173   0.4424   5.7137  -1.1600   7.8718   2.2266   8.3066   19.258   8.8559   21.511   9.5644 -2.252977 13.03469 
1 1 1   14    1   38 o   39.235   11.140   0.0000   0.0000  ?   ?    23.865   9.1507  ?   ?    39.235   11.140      ?      ? 
1 1 1   14    2    0 f   85.963   3.6055   0.0000   0.0000  ?   ?    74.302   6.1752  ?   ?    85.963   3.6055 0.000000 0.000000 
1 1 1   14    2    1 o  455.275   6.3550  2079.21   56.726  2083.36   73.356  2073.04   89.467  455.958   8.0441  454.591   9.8404 1.367737 12.70990 
1 1 1   14    2    2 o  388.574   4.8627  1512.14   37.789  1504.33   53.142  1520.13   53.745  387.561   6.8560  389.586   6.8977 -2.025543 9.725412 
1 1 1   14    2    3 o  328.678   4.1417  1081.45   27.224  1088.07   38.712  1074.97   38.294  329.672   5.8713  327.683   5.8431 1.989136 8.283357 
1 1 1   14    2    4 o  419.253   4.8952  1761.47   40.662  1754.07   61.811  1767.11   53.990  418.429   7.3861  420.076   6.4262 -1.646881 9.790310 
1 1 1   14    2    5 o  320.371   3.7878  1028.06   24.033  1022.80   36.589  1032.05   31.872  319.627   5.7238  321.115   4.9628 -1.487854 7.575648 
1 1 1   14    2    6 o  384.381   4.1712  1479.37   32.066  1483.50   45.495  1475.29   45.204  384.914   5.9097  383.848   5.8882 1.065552 8.342421 
1 1 1   14    2    7 o  263.456   2.9317  694.525   15.447  693.800   21.819  695.253   21.873  263.318   4.1431  263.593   4.1490 -0.2753296 5.863410 
1 1 1   14    2    8 o  281.749   3.3716  792.809   18.756  784.224   24.570  804.799   29.035  279.943   4.3884  283.556   5.1199 -3.612885 6.743219 
1 1 1   14    2    9 o  182.592   2.3723  332.376   8.5483  326.595   11.167  340.559   13.285  180.687   3.0901  184.497   3.6004 -3.810486 4.744696 
1 1 1   14    2   10 o  280.732   3.1150  788.620   17.487  795.831   24.971  781.682   24.497  281.990   4.4277  279.474   4.3827 2.515778 6.229991 
1 1 1   14    2   11 o  145.301   2.1198  211.521   6.1151  208.579   9.1886  213.860   8.1930  144.388   3.1819  146.213   2.8017 -1.824310 4.239607 
1 1 1   14    2   12 f  331.205   3.9358  1093.43   25.628  1127.46   40.398  1070.52   33.153  335.449   6.0215  326.961   5.0699 8.488708 7.871668 
1 1 1   14    2   13 o  321.936   3.5371  1034.69   22.718  1083.87   33.583  993.189   30.848  328.957   5.1045  314.915   4.8978 14.04135 7.074201 
1 1 1   14    2   14 o  302.267   3.8561  914.088   23.280  887.586   31.946  944.100   33.996  297.613   5.3671  306.921   5.5382 -9.307770 7.712118 
1 1 1   14    2   15 o  118.578   1.9283  141.013   4.5619  134.460   6.5841  147.063   6.3266  115.920   2.8399  121.237   2.6092 -5.317192 3.856558 
1 1 1   14    2   16 o   64.459   3.0998   40.998   3.8922   44.333   6.3663   39.007   4.9185   66.509   4.7860   62.409   3.9405 4.099934 6.199501 
1 1 1   14    2   17 o  139.290   1.9789  194.555   5.5009  181.157   7.8197  207.681   7.7398  134.529   2.9063  144.051   2.6865 -9.522232 3.957749 
1 1 1   14    2   18 f   69.687   1.8860   48.591   2.6278   50.198   3.7553   47.049   3.6786   70.816   2.6514   68.558   2.6828 2.257713 3.771918 
1 1 1   14    2   19 o  141.697   1.9784  201.323   5.5723  203.879   7.5027  198.179   8.3216  142.712   2.6286  140.683   2.9576 2.028549 3.956885 
1 1 1   14    2   20 o   65.599   1.9082   42.797   2.4908   49.381   3.6781   37.221   3.3851   70.229   2.6186   60.968   2.7761 9.261631 3.816307 
1 1 1   14    2   21 o  174.969   2.4365  306.618   8.5219  300.733   11.828  312.968   12.288  173.228   3.4141  176.709   3.4770 -3.481400 4.872941 
1 1 1   14    2   22 f  133.287   1.8032  177.908   4.8066  179.312   6.7784  176.488   6.8170  133.817   2.5327  132.756   2.5675 1.060547 3.606473 
1 1 1   14    2   23 o  133.531   1.9599  179.030   5.2151  197.174   7.3898  161.028   7.3607  140.298   2.6336  126.764   2.9033 13.53377 3.919834 
1 1 1   14    2   24 o  110.969   3.5981   0.0000   0.0000  ?   ?   123.576   7.9855  ?   ?   110.969   3.5981      ?      ? 
1 1 1   14    2   25 o   32.454   3.4709   10.606   2.2503   10.644   3.1116   10.565   3.2584   32.520   4.7841   32.389   5.0301 0.1310806 6.941883 
1 1 1   14    2   26 o   73.521   1.9220   54.279   2.8203   50.519   4.0045   57.980   3.9726   70.984   2.8207   76.059   2.6115 -5.075195 3.844017 
1 1 1   14    2   27 o   34.928   3.4724   12.319   2.4196   13.367   3.4314   11.284   3.4123   36.418   4.7112   33.438   5.1025 2.979939 6.944848 
1 1 1   14    2   28 o  102.892   2.0443  106.146   4.2044  109.520   6.0743  103.043   5.8255  104.458   2.9075  101.326   2.8746 3.131584 4.088668 
1 1 1   14    2   29 o  102.565   1.7673  105.435   3.6236  108.723   5.2193  102.376   5.0347  104.106   2.5067  101.023   2.4918 3.082718 3.534552 
1 1 1   14    2   30 o   74.946   1.8579   56.344   2.7805   52.110   3.8551   60.934   4.0142   72.010   2.6768   77.882   2.5771 -5.872505 3.715744 
1 1 1   14    2   31 o   94.982   1.9404   90.372   3.6105   92.563   5.7451   88.943   4.6415   95.877   2.9961   94.088   2.4666 1.788696 3.880803 
1 1 1   14    2   32 o   38.812   2.9399   15.612   2.2385   13.340   3.3386   17.468   3.0172   36.118   4.6218   41.506   3.6347 -5.388367 5.879807 
1 1 1   14    2   33 o   44.568   2.5087   20.244   2.2345   19.507   3.1744   20.968   3.1459   43.745   3.6283   45.391   3.4653 -1.646252 5.017300 
1 1 1   14    2   34 o   83.640   2.0518   70.855   3.4277   74.730   5.0080   67.440   4.7014   85.778   2.9191   81.502   2.8842 4.276291 4.103687 
1 1 1   14    2   35 o   84.587   2.4294   73.657   3.9916   74.257   5.0903   72.700   6.4325   85.309   2.9834   83.866   3.8350 1.443016 4.858790 
1 1 1   14    2   36 o   28.682   5.8127   11.349   4.0397   14.836   4.7110   1.6607   7.8526   35.969   6.7965   21.394   9.4317 14.57461 11.62537 
1 1 1   14    2   37 o   26.418   7.3525   8.9972   5.8626   5.7475   8.6327   11.779   7.9869   23.957   10.215   28.880   10.578 -4.922640 14.70498 
1 1 1   14    2   38 o   49.628   10.105   0.0000   0.0000  ?   ?    34.569   9.6814  ?   ?    49.628   10.105      ?      ? 
1 1 1   14    3    0 o  346.292   6.5424  1203.18   42.677  1204.11   73.794  1202.72   52.313  346.189   10.680  346.394   7.5591 0.000000 0.000000 
1 1 1   14    3    1 o  166.601   2.3209  276.415   7.7099  262.589   10.420  293.145   11.461  162.019   3.2156  171.183   3.3477 -9.164795 4.641882 
1 1 1   14    3    2 o  341.168   4.0137  1165.67   27.122  1161.68   41.296  1168.70   35.966  340.629   6.0617  341.707   5.2627 -1.078125 8.027465 
1 1 1   14    3    3 o  486.458   5.6606  2376.97   54.712  2321.20   81.680  2422.35   73.685  481.207   8.4870  491.710   7.4928 -10.50305 11.32128 
1 1 1   14    3    4 o  381.434   4.4764  1455.96   33.748  1463.43   51.914  1450.49   44.413  382.241   6.7908  380.627   5.8342 1.614166 8.952806 
1 1 1   14    3    5 o  326.122   3.8570  1065.83   24.927  1056.27   37.815  1073.18   33.148  324.802   5.8213  327.441   5.0616 -2.639648 7.714087 
1 1 1   14    3    6 o  282.855   3.3888  799.524   18.934  808.491   29.239  793.048   24.847  284.200   5.1440  281.510   4.4131 2.690887 6.777653 
1 1 1   14    3    7 o  300.121   3.5667  899.326   21.117  914.944   32.807  888.279   27.593  302.319   5.4260  297.924   4.6308 4.394714 7.133411 
1 1 1   14    3    8 o  194.091   2.4735  375.600   9.4712  384.531   14.733  369.311   12.365  196.044   3.7576  192.139   3.2176 3.905762 4.946990 
1 1 1   14    3    9 o  210.553   2.6349  444.797   11.031  456.117   14.930  431.187   16.370  213.519   3.4961  207.588   3.9430 5.930588 5.269740 
1 1 1   14    3   10 o  293.501   3.5092  858.188   20.271  839.811   26.284  885.162   31.844  289.668   4.5369  297.335   5.3549 -7.667236 7.018452 
1 1 1   14    3   11 o  393.442   4.2849  1549.79   33.702  1521.29   46.822  1580.43   48.548  389.696   6.0075  397.187   6.1115 -7.490967 8.569733 
1 1 1   14    3   12 f  322.206   3.8199  1040.84   24.400  1032.24   36.962  1047.48   32.484  320.990   5.7574  323.422   5.0219 -2.431396 7.639898 
1 1 1   14    3   13 o  178.557   2.6852  318.879   9.0096  318.422   10.994  319.815   15.722  178.390   3.0815  178.723   4.3983 -0.3336945 5.370313 
1 1 1   14    3   14 o  320.918   3.5270  1031.28   22.629  1049.60   32.544  1014.14   31.486  323.671   5.0273  318.165   4.9481 5.505646 7.053908 
1 1 1   14    3   15 o  131.569   1.8809  172.668   4.9399  164.883   6.7365  181.725   7.2658  128.371   2.6238  134.766   2.6957 -6.395126 3.761818 
1 1 1   14    3   16 o  226.570   3.0063  514.139   13.620  507.003   19.036  521.623   19.495  224.962   4.2309  228.178   4.2720 -3.216476 6.012505 
1 1 1   14    3   17 o  103.941   1.8210  108.205   3.7795  100.734   5.3281  115.772   5.3620  100.325   2.6554  107.558   2.4926 -7.233025 3.642032 
1 1 1   14    3   18 o  154.083   2.0840  233.887   6.2770  255.242   10.183  220.797   7.9719  159.649   3.1890  148.517   2.6838 11.13173 4.168080 
1 1 1   14    3   19 f  146.121   1.8856  213.746   5.5105  215.003   7.7996  212.493   7.7865  146.550   2.6611  145.691   2.6723 0.8586121 3.771249 
1 1 1   14    3   20 o  143.277   1.9803  206.078   5.6602  216.102   7.8631  195.298   8.1543  146.911   2.6761  139.644   2.9197 7.267029 3.960604 
1 1 1   14    3   21 o   87.760   1.9610   77.065   3.4403   75.056   4.7759   79.232   4.9600   86.572   2.7583   88.947   2.7882 -2.374557 3.922019 
1 1 1   14    3   22 o   70.831   1.9275   50.135   2.7137   49.256   3.6272   51.253   4.0899   70.133   2.5860   71.529   2.8589 -1.396255 3.854951 
1 1 1   14    3   23 o  120.382   2.0438  145.235   4.9198  148.263   6.9601  142.212   6.9553  121.638   2.8610  119.126   2.9193 2.513016 4.087504 
1 1 1   14    3   24 o   37.373   3.3306   13.585   2.4373   11.888   3.0856   16.400   3.9743   34.384   4.4870   40.362   4.9233 -5.977787 6.661256 
1 1 1   14    3   25 o  183.254   2.6747  330.932   9.1011  353.947   16.489  320.849   10.914  187.622   4.3942  178.887   3.0506 8.735107 5.349328 
1 1 1   14    3   26 o  189.730   2.2580  361.206   8.5677  361.520   12.181  360.898   12.053  189.809   3.2088  189.652   3.1777 0.1568756 4.515987 
1 1 1   14    3   27 o  108.349   1.9217  117.761   4.1256  118.127   5.4787  117.281   6.2701  108.563   2.5233  108.134   2.8992 0.4288025 3.843486 
1 1 1   14    3   28 o  102.757   2.0524  105.866   4.2152  111.211   6.0706  100.890   5.8576  105.261   2.8836  100.253   2.9214 5.008110 4.104827 
1 1 1   14    3   29 o  150.142   2.1242  227.366   6.3527  244.953   8.8533  208.701   9.1208  156.189   2.8342  144.096   3.1648 12.09282 4.248377 
1 1 1   14    3   30 o   57.101   2.4164   32.578   2.6973   34.260   4.3429   31.522   3.4416   58.245   3.7281   55.957   3.0752 2.288639 4.832805 
1 1 1   14    3   31 o   43.530   2.9058   19.123   2.5141   18.523   3.3513   19.895   3.8021   42.779   3.9170   44.281   4.2932 -1.501846 5.811588 
1 1 1   14    3   32 o   50.966   2.2920   26.288   2.3323   25.906   3.3846   26.633   3.2185   50.595   3.3448   51.337   3.1347 -0.7423134 4.584095 
1 1 1   14    3   33 o   69.117   2.1410   47.858   2.8818   50.911   4.7000   46.020   3.6480   70.767   3.3207   67.468   2.7035 3.299339 4.282080 
1 1 1   14    3   34 o   45.567   2.8857   21.692   2.5914   24.797   3.5759   18.256   3.7608   49.191   3.6347   41.944   4.4832 7.246868 5.771460 
1 1 1   14    3   35 o   26.257   5.2385   7.9973   2.8120   7.9661   3.5405   8.0507   4.6282   26.389   6.6950   26.126   8.0589 0.2633705 10.47704 
1 1 1   14    3   36 o   54.487   5.0908   35.629   4.4430   37.554   5.1605   30.112   8.7350   59.801   4.3147   49.174   9.2222 10.62724 10.18161 
1 1 1   14    3   37 o   32.220   10.849   0.0000   0.0000  ?   ?    15.206   8.2810  ?   ?    32.220   10.849      ?      ? 
1 1 1   14    3   38 o   28.565   11.053   0.0000   0.0000  ?   ?    12.904   9.0036  ?   ?    28.565   11.053      ?      ? 
1 1 1   14    4    0 o  266.633   4.1913  711.159   22.292  691.392   30.534  733.721   32.622  262.676   5.8184  270.589   6.0346 0.000000 0.000000 
1 1 1   14    4    1 o  152.398   1.9333  232.187   5.8906  227.931   8.1987  236.728   8.4692  150.955   2.7156  153.840   2.7526 -2.884796 3.866682 
1 1 1   14    4    2 o  175.561   2.1070  308.308   7.3978  308.581   10.508  308.039   10.417  175.638   2.9914  175.484   2.9680 0.1537628 4.213961 
1 1 1   14    4    3 o  376.332   4.4095  1418.33   32.855  1417.09   50.131  1419.26   43.499  376.152   6.6637  376.512   5.7766 -0.3603210 8.818948 
1 1 1   14    4    4 o  242.511   2.9395  586.868   14.068  598.256   21.839  578.791   18.392  244.505   4.4659  240.517   3.8235 3.987335 5.879077 
1 1 1   14    4    5 o  129.307   1.8084  167.172   4.6753  164.611   6.5129  169.895   6.7154  128.286   2.5384  130.328   2.5763 -2.042053 3.616800 
1 1 1   14    4    6 o  315.835   3.7412  999.483   23.422  991.375   35.498  1005.73   31.170  314.677   5.6404  316.992   4.9165 -2.315002 7.482423 
1 1 1   14    4    7 o  132.221   2.0537  174.659   5.3359  176.041   8.3810  173.717   6.9195  132.657   3.1589  131.786   2.6253 0.8711090 4.107414 
1 1 1   14    4    8 o  577.113   6.7210  3338.99   76.689  3359.82  117.853  3323.69  100.997  578.530   10.186  575.696   8.7718 2.834595 13.44206 
1 1 1   14    4    9 o  295.584   3.2625  874.387   19.286  880.003   27.429  868.895   27.123  296.522   4.6251  294.646   4.6026 1.876312 6.524959 
1 1 1   14    4   10 o  484.723   5.6588  2352.94   54.187  2335.20   71.150  2377.44   83.615  482.655   7.3707  486.791   8.5883 -4.136078 11.31756 
1 1 1   14    4   11 o  312.183   3.7290  966.927   22.777  1018.47   36.604  934.359   29.097  318.869   5.7396  305.498   4.7622 13.37122 7.457993 
1 1 1   14    4   12 o  289.537   3.6980  839.252   21.407  825.847   29.801  853.543   30.770  287.152   5.1890  291.921   5.2703 -4.768280 7.396057 
1 1 1   14    4   13 f  214.290   2.6947  460.601   11.449  467.232   15.282  452.119   17.286  216.066   3.5364  212.514   4.0669 3.551559 5.389437 
1 1 1   14    4   14 o  123.229   1.8915  151.442   4.6542  162.600   6.8049  141.635   6.3798  127.480   2.6690  118.978   2.6811 8.502007 3.783086 
1 1 1   14    4   15 o  223.046   2.5519  498.032   11.384  498.170   16.102  497.893   16.096  223.077   3.6091  223.015   3.6088 0.6196594E-01 5.103848 
1 1 1   14    4   16 o  133.055   2.2669  175.215   5.5970  182.613   10.096  171.933   6.7251  135.033   3.7383  131.077   2.5653 3.956055 4.533822 
1 1 1   14    4   17 o  240.926   2.9391  580.951   13.983  586.167   21.604  577.191   18.342  241.817   4.4671  240.036   3.8208 1.780869 5.878192 
1 1 1   14    4   18 f  114.891   1.7334  131.874   3.9788  137.346   5.7906  126.980   5.4763  117.144   2.4716  112.638   2.4309 4.505981 3.466704 
1 1 1   14    4   19 o  145.085   1.8779  210.689   5.4486  213.515   7.7816  207.971   7.6315  146.039   2.6642  144.132   2.6474 1.907562 3.755894 
1 1 1   14    4   20 o  108.044   1.7788  116.972   3.8337  118.400   5.2529  115.343   5.6079  108.755   2.4150  107.332   2.6124 1.422615 3.557656 
1 1 1   14    4   21 o   88.191   2.0807   78.027   3.6643   74.014   5.2285   81.901   5.1368   85.954   3.0415   90.428   2.8403 -4.474144 4.161449 
1 1 1   14    4   22 o  161.549   2.0098  260.639   6.4780  272.414   9.5714  250.685   8.7997  164.900   2.9022  158.198   2.7812 6.701675 4.019698 
1 1 1   14    4   23 o   78.410   1.7899   61.486   2.7997   62.848   4.1278   60.325   3.8101   79.209   2.6056   77.610   2.4547 1.598404 3.579745 
1 1 1   14    4   24 f  120.739   1.9281  146.181   4.6080  146.775   6.1018  145.392   7.0295  121.043   2.5205  120.435   2.9184 0.6077347 3.856164 
1 1 1   14    4   25 o  119.172   1.9277  142.252   4.5135  142.694   7.0844  141.950   5.8558  119.304   2.9691  119.039   2.4596 0.2640076 3.855499 
1 1 1   14    4   26 o  128.787   1.8223  165.845   4.6860  172.863   6.8724  159.747   6.4062  131.323   2.6166  126.251   2.5371 5.071533 3.644645 
1 1 1   14    4   27 o  115.634   1.7890  133.896   4.1342  137.136   5.9883  130.945   5.7145  116.966   2.5598  114.302   2.4998 2.664001 3.577921 
1 1 1   14    4   28 o   39.462   3.6567   15.675   2.8360   12.010   3.8525   20.011   4.1902   34.412   5.5975   44.511   4.7069 -10.09896 7.313482 
1 1 1   14    4   29 o   54.427   2.4926   29.762   2.7030   29.220   3.6512   30.419   4.0205   53.893   3.3875   54.961   3.6576 -1.067638 4.985265 
1 1 1   14    4   30 o  108.986   2.3437  117.440   4.9036  127.781   8.3275  111.951   6.0670  112.481   3.7017  105.490   2.8756 6.990921 4.687429 
1 1 1   14    4   31 o   66.519   2.4220   44.695   3.2155   44.430   4.6927   44.929   4.4148   66.312   3.5383   66.727   3.3081 -0.4145279 4.843901 
1 1 1   14    4   32 o   62.578   2.2403   39.584   2.7173   39.633   4.4250   39.555   3.4430   62.524   3.5386   62.632   2.7486 -0.1078262 4.480665 
1 1 1   14    4   33 o   68.691   2.0002   47.986   2.7327   50.501   3.7394   45.104   4.0034   70.684   2.6452   66.698   3.0011 3.986053 4.000487 
1 1 1   14    4   34 o   36.560   3.5001   13.818   2.5426   12.383   3.3727   15.707   3.8698   34.405   4.9014   38.715   4.9979 -4.309261 7.000197 
1 1 1   14    4   35 o   52.524   3.0981   27.485   3.1077   24.558   3.7874   33.516   5.4368   48.690   3.8894   56.357   4.8235 -7.667805 6.196215 
1 1 1   14    4   36 o   20.660   6.6084  -1.0314   6.0511  -6.4650   8.7798   3.8847   8.3514   18.204   8.6911   23.116   9.9572 -4.911844 13.21672 
1 1 1   14    4   37 o   27.297   10.745   0.0000   0.0000  ?   ?    10.142   8.5944  ?   ?    27.297   10.745      ?      ? 
1 1 1   14    4   38 o   23.116   10.110   0.0000   0.0000  ?   ?    5.4604   8.8693  ?   ?    23.116   10.110      ?      ? 
1 1 1   14    5    0 o  150.553   3.4036  230.080   9.5729  235.184   11.720  219.847   16.594  153.194   3.8304  147.911   5.6272 0.000000 0.000000 
1 1 1   14    5    1 o  213.925   2.6385  458.930   11.217  447.834   16.726  467.999   15.122  211.563   3.9529  216.286   3.4958 -4.723694 5.276913 
1 1 1   14    5    2 o  401.253   4.6915  1614.74   37.347  1594.94   56.329  1630.27   49.887  399.013   7.0586  403.492   6.1820 -4.478363 9.382968 
1 1 1   14    5    3 o  165.348   2.1932  273.849   7.1999  270.481   10.821  276.525   9.6444  164.430   3.2906  166.265   2.9003 -1.834457 4.386307 
1 1 1   14    5    4 o  304.928   3.6116  931.595   21.838  923.809   33.042  937.635   29.099  303.776   5.4386  306.080   4.7535 -2.304199 7.223177 
1 1 1   14    5    5 o  387.875   4.2066  1506.43   32.633  1504.38   46.070  1508.50   46.229  387.611   5.9428  388.140   5.9552 -0.5291138 8.413179 
1 1 1   14    5    6 f  225.583   2.7827  510.595   12.465  496.389   18.637  522.093   16.768  222.727   4.1837  228.438   3.6700 -5.710648 5.565325 
1 1 1   14    5    7 o  329.915   3.6101  1089.41   23.819  1095.77   33.888  1083.19   33.486  330.866   5.1210  328.964   5.0897 1.902740 7.220109 
1 1 1   14    5    8 o  285.565   3.1642  814.565   18.047  788.779   24.741  843.881   26.381  280.747   4.4063  290.381   4.5425 -9.633972 6.328475 
1 1 1   14    5    9 o  439.786   4.7590  1937.79   41.858  1940.19   59.275  1935.41   59.119  440.057   6.7350  439.516   6.7254 0.5406799 9.517934 
1 1 1   14    5   10 o  147.835   2.0032  218.591   5.9224  222.893   8.4415  214.420   8.3110  149.268   2.8276  146.403   2.8384 2.864716 4.006494 
1 1 1   14    5   11 o  172.884   3.0469  299.131   10.509  299.938   15.430  298.433   14.351  173.096   4.4571  172.673   4.1556 0.4231110 6.093806 
1 1 1   14    5   12 o  434.320   5.4450  1892.46   47.285  1864.98   65.981  1921.48   67.799  431.089   7.6528  437.551   7.7476 -6.461731 10.88991 
1 1 1   14    5   13 o  347.178   4.1024  1209.14   28.226  1215.43   37.527  1200.93   42.833  348.276   5.3875  346.080   6.1883 2.196350 8.204896 
1 1 1   14    5   14 o  110.724   1.8556  122.660   4.1090  124.544   5.8297  120.799   5.7926  111.570   2.6126  109.879   2.6359 1.690681 3.711283 
1 1 1   14    5   15 o  160.005   2.2072  256.899   6.9870  260.930   9.2661  251.585   10.637  161.475   2.8692  158.536   3.3549 2.939026 4.414484 
1 1 1   14    5   16 o  170.028   2.5571  287.108   8.1173  296.218   14.440  282.899   9.8149  171.940   4.1992  168.116   2.9191 3.824265 5.114119 
1 1 1   14    5   17 o   73.860   1.8884   54.529   2.7875   56.654   4.0360   52.590   3.8544   75.234   2.6823   72.487   2.6587 2.747864 3.776707 
1 1 1   14    5   18 o  103.970   1.6986  108.186   3.5317  110.005   5.0094  106.388   4.9800  104.840   2.3891  103.101   2.4151 1.738441 3.397127 
1 1 1   14    5   19 o  178.656   2.3287  320.329   8.2363  323.941   10.932  315.588   12.526  179.847   3.0392  177.466   3.5291 2.380722 4.657389 
1 1 1   14    5   20 o  178.991   2.1391  320.866   7.6565  323.598   10.932  318.236   10.727  179.738   3.0410  178.245   3.0091 1.492340 4.278144 
1 1 1   14    5   21 o   80.635   2.4981   64.649   3.6840   63.878   4.3835   66.504   6.7975   79.863   2.7444   81.407   4.1750 -1.544235 4.996238 
1 1 1   14    5   22 o  256.036   2.8661  657.816   14.674  664.944   20.984  650.995   20.528  257.388   4.0763  254.684   4.0301 2.703445 5.732167 
1 1 1   14    5   23 o   81.481   1.7980   66.425   2.9271   68.121   4.2552   64.902   4.0328   82.466   2.5800   80.497   2.5049 1.968094 3.595960 
1 1 1   14    5   24 o  114.629   1.9952  131.720   4.5686  132.284   6.3135  131.101   6.6192  114.893   2.7476  114.364   2.8939 0.5282669 3.990479 
1 1 1   14    5   25 o  136.113   2.1129  185.701   5.7510  189.493   8.2111  182.049   8.0575  137.477   2.9863  134.749   2.9898 2.728027 4.225780 
1 1 1   14    5   26 f  111.747   1.7782  124.982   3.9700  128.706   5.7771  121.649   5.4648  113.319   2.5491  110.175   2.4801 3.143341 3.556460 
1 1 1   14    5   27 o   56.685   2.4452   31.490   2.7318   37.024   4.3389   27.856   3.5162   60.702   3.5739   52.669   3.3380 8.032852 4.890306 
1 1 1   14    5   28 o  162.024   2.3230  261.926   7.4799  279.970   11.365  248.140   9.9347  166.882   3.4052  157.167   3.1606 9.715378 4.645944 
1 1 1   14    5   29 f   60.186   2.1693   36.464   2.6071   34.885   3.7366   37.961   3.6392   58.904   3.1717   61.468   2.9602 -2.563534 4.338542 
1 1 1   14    5   30 o  139.398   2.0683  194.225   5.6484  201.929   9.0160  189.249   7.2468  141.577   3.1841  137.218   2.6406 4.359421 4.136605 
1 1 1   14    5   31 o   63.749   2.0692   40.952   2.6317   40.889   3.8573   41.006   3.5995   63.686   3.0284   63.812   2.8204 -0.1256447 4.138337 
1 1 1   14    5   32 o   62.867   2.2371   39.968   2.7284   40.007   4.4325   39.943   3.4619   62.805   3.5288   62.928   2.7507 -0.1237335 4.474236 
1 1 1   14    5   33 o   23.621   5.1447   6.2105   2.6002   6.7028   3.1193   5.0894   4.7072   24.663   6.3003   22.579   8.1350 2.084833 10.28938 
1 1 1   14    5   34 o   19.827   5.1729   3.8048   2.7122   4.6695   3.3389   2.1276   4.6501   20.853   6.8888   18.802   7.7187 2.050879 10.34575 
1 1 1   14    5   35 o   54.375   3.0583   31.564   3.1336   33.145   3.9012   28.689   5.2606   56.769   3.4360   51.980   5.0602 4.788921 6.116515 
1 1 1   14    5   36 o   38.395   6.0901   18.611   4.0905   17.086   8.3194   19.097   4.6976   34.932   10.811   41.858   5.6113 -6.926189 12.18021 
1 1 1   14    5   37 o   35.466   6.9850   0.0000   0.0000  ?   ?    14.877   4.7781  ?   ?    35.466   6.9850      ?      ? 
1 1 1   14    5   38 o   21.919   9.7782   0.0000   0.0000  ?   ?    3.7082   8.7478  ?   ?    21.919   9.7782      ?      ? 
1 1 1   14    6    0 o  448.648   8.4054  2037.08   71.751  2072.45   89.319  1972.74  120.475  454.520   9.8360  442.776   13.633 0.000000 0.000000 
1 1 1   14    6    1 f  286.873   3.6527  823.730   20.957  819.095   29.488  828.460   29.788  286.058   5.1542  287.688   5.1771 -1.629456 7.305409 
1 1 1   14    6    2 f  230.568   2.8081  533.341   12.870  518.237   19.145  545.795   17.384  227.574   4.2063  233.563   3.7215 -5.988861 5.616292 
1 1 1   14    6    3 o  261.209   3.1435  681.562   16.226  690.744   25.030  674.907   21.310  262.710   4.7639  259.709   4.1026 3.000916 6.286960 
1 1 1   14    6    4 o  228.823   2.9985  523.023   13.705  506.497   18.819  541.688   20.000  224.982   4.1823  232.663   4.2980 -7.680466 5.996971 
1 1 1   14    6    5 o  313.915   3.7219  987.692   23.177  976.197   34.982  996.686   30.942  312.264   5.6014  315.566   4.9026 -3.301788 7.443850 
1 1 1   14    6    6 o   56.264   3.4099   30.959   3.4711   33.377   6.5968   30.033   4.0818   57.739   5.7126   54.789   3.7250 2.949947 6.819792 
1 1 1   14    6    7 o  273.513   3.0433  747.881   16.635  730.455   23.000  766.997   24.090  270.177   4.2564  276.848   4.3507 -6.671295 6.086515 
1 1 1   14    6    8 o  333.302   3.6484  1111.60   24.312  1094.14   33.845  1130.21   34.945  330.603   5.1188  336.001   5.2001 -5.398865 7.296778 
1 1 1   14    6    9 o  150.029   1.9962  224.697   5.9829  215.521   8.2224  235.022   8.7219  146.781   2.8009  153.276   2.8452 -6.495667 3.992487 
1 1 1   14    6   10 o  409.744   4.4448  1682.22   36.424  1687.08   51.663  1677.42   51.361  410.332   6.2953  409.157   6.2765 1.174591 8.889582 
1 1 1   14    6   11 o  236.135   3.0898  558.191   14.592  559.998   20.710  556.408   20.563  236.514   4.3781  235.756   4.3611 0.7584229 6.179558 
1 1 1   14    6   12 o  171.130   2.3066  293.052   7.8198  293.035   10.370  293.074   11.907  171.132   3.0297  171.127   3.4789 0.4882813E-02 4.613233 
1 1 1   14    6   13 o  155.973   2.2091  244.122   6.8259  248.571   9.0965  238.388   10.327  157.612   2.8857  154.334   3.3456 3.278488 4.418176 
1 1 1   14    6   14 o   62.152   2.3378   38.549   2.9015   36.006   3.9870   41.413   4.2305   59.978   3.3237   64.325   3.2884 -4.346542 4.675516 
1 1 1   14    6   15 o  258.859   3.7564  672.146   19.068  670.904   30.065  672.982   24.663  258.588   5.8133  259.130   4.7589 -0.5421753 7.512740 
1 1 1   14    6   16 o  113.654   1.9741  129.053   4.3942  130.440   6.9776  128.142   5.6569  114.149   3.0564  113.159   2.4995 0.9895554 3.948298 
1 1 1   14    6   17 o   40.920   2.8838   16.850   2.3378   14.047   3.2756   19.759   3.3374   37.431   4.3756   44.409   3.7576 -6.977737 5.767610 
1 1 1   14    6   18 o  107.687   1.8601  115.256   3.9400  120.545   6.2191  111.710   5.0924  109.728   2.8339  105.647   2.4101 4.080269 3.720144 
1 1 1   14    6   19 o   85.271   1.7449   72.763   2.9747   75.466   4.2461   70.158   4.1687   86.826   2.4452   83.716   2.4898 3.110588 3.489714 
1 1 1   14    6   20 o  135.367   1.8230  183.335   4.9332  179.459   6.8479  187.516   7.1127  133.882   2.5574  136.852   2.5987 -2.969940 3.646063 
1 1 1   14    6   21 o  106.893   2.0850  114.976   4.4330  127.804   6.2350  101.863   6.3040  112.961   2.7598  100.825   3.1262 12.13630 4.170092 
1 1 1   14    6   22 o   72.975   1.8346   53.148   2.6726   56.584   3.9288   50.188   3.6462   75.162   2.6135   70.788   2.5754 4.373726 3.669240 
1 1 1   14    6   23 o  104.373   1.7232  109.136   3.5962  106.972   5.1100  111.259   5.0618  103.345   2.4723  105.401   2.4012 -2.055260 3.446458 
1 1 1   14    6   24 o  127.943   2.0973  164.079   5.3660  160.006   7.5471  168.244   7.6309  126.335   2.9869  129.551   2.9451 -3.215744 4.194698 
1 1 1   14    6   25 o  148.054   1.9361  218.368   5.7069  233.229   8.5806  206.580   7.6423  152.535   2.8127  143.574   2.6614 8.960709 3.872271 
1 1 1   14    6   26 f  144.958   2.1046  209.084   5.9639  218.699   9.5947  203.031   7.6132  147.608   3.2501  142.308   2.6749 5.299957 4.209296 
1 1 1   14    6   27 o   70.722   1.9265   50.118   2.7236   51.671   3.9277   48.679   3.7800   71.776   2.7361   69.669   2.7128 2.107040 3.852999 
1 1 1   14    6   28 o   51.504   2.8882   26.409   2.9409   32.750   4.4075   21.320   3.9483   57.031   3.8641   45.978   4.2937 11.05307 5.776469 
1 1 1   14    6   29 o   93.194   1.7792   87.203   3.3147   84.856   4.7141   89.498   4.6617   91.947   2.5635   94.441   2.4681 -2.494225 3.558468 
1 1 1   14    6   30 o   20.237   4.8476   4.0100   2.3959   2.1090   3.9015   5.1609   3.0358   18.324   7.2311   22.151   6.4582 -3.827061 9.695168 
1 1 1   14    6   31 o   47.081   2.4655   22.296   2.2961   27.253   3.3818   18.056   3.1274   51.944   3.2553   42.218   3.7039 9.725674 4.931074 
1 1 1   14    6   32 o   65.054   2.1509   43.006   2.7696   44.428   3.6993   41.192   4.1779   66.341   2.7881   63.766   3.2760 2.575218 4.301784 
1 1 1   14    6   33 o   30.920   4.3536   9.7586   2.4683   8.3881   2.9822   12.740   4.3983   27.847   5.5512   33.993   6.7081 -6.146137 8.707200 
1 1 1   14    6   34 o   74.960   2.5099   57.766   3.6109   58.270   4.5272   56.886   5.9863   75.673   2.9913   74.247   4.0313 1.425926 5.019878 
1 1 1   14    6   35 o   39.448   6.0202   13.979   3.5064   27.881   9.4321   11.749   3.7772   46.443   10.413   32.454   6.0447 13.98942 12.04033 
1 1 1   14    6   36 o   47.361   5.3327   0.0000   0.0000  ?   ?    24.332   5.0513  ?   ?    47.361   5.3327      ?      ? 
1 1 1   14    6   37 o   52.297   5.1338   0.0000   0.0000  ?   ?    29.770   5.3696  ?   ?    52.297   5.1338      ?      ? 
1 1 1   14    6   38 f   39.196   11.983   0.0000   0.0000  ?   ?    26.231   10.263  ?   ?    39.196   11.983      ?      ? 
1 1 1   14    7    0 o   80.202   3.6250   64.167   4.9280   63.279   5.6440   67.016   10.110   79.298   3.5743   81.106   6.3077 0.000000 0.000000 
1 1 1   14    7    1 o  406.373   4.7615  1648.07   38.120  1619.84   49.591  1688.83   59.596  402.190   6.1651  410.556   7.2580 -8.365631 9.522974 
1 1 1   14    7    2 o  369.175   4.0113  1364.43   29.616  1356.30   41.650  1372.74   42.121  368.064   5.6580  370.285   5.6877 -2.221069 8.022634 
1 1 1   14    7    3 o  133.441   1.8620  177.612   4.9619  169.022   6.7935  187.433   7.2645  129.992   2.6130  136.889   2.6534 -6.896317 3.724052 
1 1 1   14    7    4 o  210.273   2.4355  442.267   10.241  437.926   14.354  446.766   14.615  209.222   3.4304  211.323   3.4580 -2.100464 4.870900 
1 1 1   14    7    5 o  535.710   5.7750  2874.51   61.837  2814.20   85.659  2940.14   89.359  529.860   8.0832  541.559   8.2502 -11.69904 11.55003 
1 1 1   14    7    6 o  346.257   4.6439  1204.03   30.415  1191.17   52.199  1210.65   37.424  344.760   7.5704  347.754   5.3808 -2.993683 9.287872 
1 1 1   14    7    7 o  292.509   3.9619  865.381   22.152  826.528   36.837  887.390   27.725  287.257   6.4118  297.761   4.6555 -10.50455 7.923729 
1 1 1   14    7    8 o  607.530   7.0699  3714.62   85.307  3774.48  114.626  3640.31  127.716  613.195   9.3466  601.866   10.610 11.32867 14.13974 
1 1 1   14    7    9 o  356.219   3.8956  1268.64   27.718  1230.48   38.057  1311.77   40.452  350.530   5.4285  361.908   5.5887 -11.37784 7.791168 
1 1 1   14    7   10 o  153.716   2.1914  234.876   6.6397  227.777   8.6251  245.204   10.403  150.889   2.8581  156.543   3.3227 -5.653748 4.382783 
1 1 1   14    7   11 o  302.937   3.6063  920.733   21.692  905.661   32.557  932.765   29.088  300.673   5.4141  305.200   4.7655 -4.527344 7.212620 
1 1 1   14    7   12 o  172.872   2.3165  297.790   7.8993  291.583   10.301  306.654   12.308  170.704   3.0171  175.040   3.5158 -4.336151 4.632906 
1 1 1   14    7   13 o  239.924   3.3355  577.063   15.090  577.935   18.490  575.323   26.112  240.265   3.8477  239.583   5.4495 0.6819763 6.671021 
1 1 1   14    7   14 o  213.995   2.6533  458.408   11.257  459.107   17.090  457.871   14.961  214.123   3.9907  213.868   3.4976 0.2547455 5.306550 
1 1 1   14    7   15 o  217.186   2.7061  472.560   11.631  473.200   15.379  471.705   17.776  217.383   3.5374  216.989   4.0960 0.3942108 5.412107 
1 1 1   14    7   16 o   92.190   1.9928   84.797   3.5758   86.256   5.7869   83.895   4.5479   92.820   3.1173   91.560   2.4835 1.259476 3.985645 
1 1 1   14    7   17 o  221.956   2.5348  493.531   11.252  496.148   15.975  490.956   15.851  222.540   3.5893  221.373   3.5802 1.166458 5.069587 
1 1 1   14    7   18 o  136.936   1.8326  187.707   5.0188  186.270   7.0810  189.159   7.1144  136.409   2.5955  137.463   2.5877 -1.054260 3.665116 
1 1 1   14    7   19 o   77.383   1.9472   60.226   2.9505   58.634   4.6424   61.305   3.8216   76.510   3.0338   78.256   2.4417 -1.745644 3.894353 
1 1 1   14    7   20 o   95.073   2.2206   88.556   3.9955   96.671   7.0070   84.646   4.8638   98.203   3.5676   91.942   2.6450 6.260666 4.441146 
1 1 1   14    7   21 o   87.032   2.0011   75.590   3.4767   70.782   4.7487   81.144   5.1041   84.061   2.8246   90.003   2.8355 -5.942055 4.002270 
1 1 1   14    7   22 o  103.665   1.7981  107.606   3.7151  107.274   5.0438  108.000   5.4927  103.497   2.4367  103.833   2.6450 -0.3355942 3.596298 
1 1 1   14    7   23 o   77.724   1.8400   60.599   2.8563   57.475   4.0648   63.646   4.0146   75.739   2.6834   79.710   2.5182 -3.971542 3.679997 
1 1 1   14    7   24 o  121.925   1.9291  149.599   4.6794  156.655   6.3962  141.473   6.8638  125.047   2.5575  118.803   2.8887 6.243790 3.858191 
1 1 1   14    7   25 o  122.293   1.7916  149.904   4.3791  148.712   6.2963  151.020   6.0945  121.817   2.5843  122.769   2.4821 -0.9518814 3.583256 
1 1 1   14    7   26 o   95.078   1.9659   89.812   3.6288   94.056   5.9500   87.299   4.5789   96.821   3.0727   93.335   2.4530 3.486298 3.931729 
1 1 1   14    7   27 o   40.507   3.0211   16.509   2.4187   20.119   3.5251   13.298   3.3247   44.707   3.9424   36.306   4.5787 8.401268 6.042149 
1 1 1   14    7   28 o   77.522   1.9968   59.466   3.0506   65.215   4.8225   55.631   3.9388   80.582   2.9923   74.461   2.6449 6.121346 3.993637 
1 1 1   14    7   29 o   54.163   2.7590   30.164   2.8606   31.703   3.6154   27.588   4.6776   56.125   3.2208   52.201   4.4804 3.924137 5.517924 
1 1 1   14    7   30 o   19.463   5.1514   2.8806   2.7467   4.3136   4.0028   1.6053   3.7761   21.431   7.5234   17.496   7.0388 3.935616 10.30274 
1 1 1   14    7   31 o   78.366   1.8897   61.877   2.9415   61.639   4.4213   62.065   3.9400   78.197   2.8270   78.534   2.5085 -0.3363190 3.779458 
1 1 1   14    7   32 o   61.296   2.0147   37.990   2.4681   37.530   3.5447   38.423   3.4385   60.922   2.9092   61.670   2.7878 -0.7483215 4.029328 
1 1 1   14    7   33 o   77.365   2.1062   60.699   3.2260   61.019   4.9284   60.458   4.2673   77.464   3.1811   77.265   2.7614 0.1990509 4.212463 
1 1 1   14    7   34 o   56.888   3.2875   33.825   3.7351   34.892   5.2057   32.693   5.3621   57.891   4.4961   55.885   4.7975 2.006306 6.574996 
1 1 1   14    7   35 o   45.115   5.6745   22.143   3.7507   26.627   9.2146   21.252   4.1062   45.286   10.389   44.945   4.5680 0.3403358 11.34898 
1 1 1   14    7   36 o   30.100   10.892   0.0000   0.0000  ?   ?    12.962   8.4473  ?   ?    30.100   10.892      ?      ? 
1 1 1   14    7   37 o   33.940   7.4628   0.0000   0.0000  ?   ?    14.164   4.9285  ?   ?    33.940   7.4628      ?      ? 
1 1 1   14    7   38 o   30.796   11.408   0.0000   0.0000  ?   ?    16.933   9.3234  ?   ?    30.796   11.408      ?      ? 
1 1 1   14    8    0 o  272.800   4.2917  745.718   23.389  753.427   33.289  738.202   32.868  274.193   6.0769  271.406   6.0619 0.000000 0.000000 
1 1 1   14    8    1 o  396.415   4.6461  1574.83   36.492  1580.83   48.461  1566.98   55.458  397.329   6.0983  395.500   7.0111 1.829102 9.292199 
1 1 1   14    8    2 o  223.731   2.7611  501.162   12.237  503.263   16.242  498.404   18.611  224.282   3.6209  223.180   4.1695 1.102539 5.522295 
1 1 1   14    8    3 o  406.246   4.4075  1652.53   35.808  1640.72   50.270  1664.70   51.018  404.774   6.2096  407.718   6.2565 -2.943634 8.814947 
1 1 1   14    8    4 o  180.398   2.1927  325.529   7.9110  323.035   11.128  328.077   11.249  179.700   3.0962  181.097   3.1058 -1.396820 4.385474 
1 1 1   14    8    5 o  254.473   2.8558  647.955   14.534  645.131   20.478  650.823   20.632  253.915   4.0324  255.032   4.0450 -1.117096 5.711620 
1 1 1   14    8    6 o  337.819   3.6968  1142.45   24.976  1137.81   35.175  1147.16   35.471  337.128   5.2168  338.509   5.2394 -1.380432 7.393643 
1 1 1   14    8    7 o  649.530   8.6096  4229.74  104.800  4294.02  184.277  4199.01  127.411  652.438   14.122  646.622   9.8520 5.816101 17.21913 
1 1 1   14    8    8 o  278.484   3.3526  774.993   18.432  784.902   28.527  767.890   24.151  279.986   5.0943  276.982   4.3597 3.004639 6.705136 
1 1 1   14    8    9 o  330.193   3.9082  1092.18   25.567  1093.00   33.919  1091.09   38.905  330.375   5.1334  330.011   5.8945 0.3636780 7.816460 
1 1 1   14    8   10 f  209.299   2.6640  435.798   10.968  452.635   17.285  424.449   14.191  212.648   4.0643  205.949   3.4453 6.699005 5.328079 
1 1 1   14    8   11 o  203.336   2.5748  413.101   10.354  418.570   15.926  409.098   13.626  204.486   3.8941  202.185   3.3697 2.301239 5.149613 
1 1 1   14    8   12 f  429.094   5.0280  1849.66   42.751  1858.80   56.815  1837.73   64.909  430.430   6.5998  427.758   7.5871 2.671753 10.05594 
1 1 1   14    8   13 o   90.854   2.3525   84.883   4.0259   90.008   5.0097   75.540   6.7645   94.846   2.6410   86.861   3.8939 7.985046 4.704986 
1 1 1   14    8   14 o  139.068   2.2344  195.809   6.0555  183.091   9.5463  204.373   7.8332  135.229   3.5297  142.907   2.7407 -7.677994 4.468781 
1 1 1   14    8   15 o  232.094   2.8560  540.242   13.133  543.840   17.452  535.542   19.942  233.016   3.7447  231.171   4.3132 1.845154 5.711955 
1 1 1   14    8   16 o   73.405   2.1774   54.191   3.1238   52.797   4.9432   55.118   4.0307   72.606   3.4041   74.205   2.7159 -1.599052 4.354783 
1 1 1   14    8   17 o  126.912   1.9260  160.816   4.8297  163.946   7.4631  158.561   6.3351  127.962   2.9161  125.863   2.5167 2.099121 3.851958 
1 1 1   14    8   18 o  116.112   1.7286  134.974   4.0135  133.474   5.7054  136.443   5.6470  115.473   2.4705  116.752   2.4184 -1.279709 3.457117 
1 1 1   14    8   19 o  166.906   2.2137  278.437   7.2836  282.795   11.340  275.377   9.5030  167.991   3.3751  165.821   2.8654 2.170151 4.427451 
1 1 1   14    8   20 o  132.609   1.8059  175.390   4.7787  186.485   7.0530  165.974   6.4973  136.468   2.5841  128.749   2.5233 7.719315 3.611726 
1 1 1   14    8   21 o   81.433   1.8380   66.399   2.9637   66.501   4.5227   66.322   3.9236   81.479   2.7753   81.387   2.4104 0.9275055E-01 3.675974 
1 1 1   14    8   22 o   63.652   2.0480   40.545   2.6034   39.621   3.5704   41.594   3.8043   62.881   2.8390   64.422   2.9526 -1.541000 4.096080 
1 1 1   14    8   23 o  111.314   1.9124  123.755   4.1584  126.041   6.6645  122.297   5.3213  112.129   2.9718  110.498   2.4079 1.630890 3.824824 
1 1 1   14    8   24 o  119.619   2.0804  142.270   4.9516  154.974   7.4794  132.358   6.6067  124.327   3.0080  114.911   2.8747 9.416573 4.160745 
1 1 1   14    8   25 o   96.072   1.9654   92.913   3.6821   90.834   5.8682   94.264   4.7289   95.152   3.0836   96.991   2.4378 -1.839050 3.930818 
1 1 1   14    8   26 o  111.402   1.9609  125.058   4.3341  130.020   5.8444  118.995   6.4606  113.892   2.5657  108.913   2.9660 4.978813 3.921728 
1 1 1   14    8   27 o   92.151   2.1065   83.426   3.8237   95.741   6.0825   75.379   4.9166   97.636   3.1149   86.665   2.8365 10.97025 4.212916 
1 1 1   14    8   28 o   55.730   2.4616   30.834   2.6903   33.311   4.3130   29.256   3.4421   57.510   3.7497   53.949   3.1901 3.560768 4.923127 
1 1 1   14    8   29 o   63.264   2.0753   39.956   2.6124   43.261   3.9453   37.375   3.4861   65.567   3.0086   60.962   2.8593 4.605034 4.150530 
1 1 1   14    8   30 o   59.284   2.0700   35.413   2.4505   33.090   3.4627   37.745   3.4684   57.322   3.0204   61.247   2.8315 -3.925293 4.140047 
1 1 1   14    8   31 o  106.642   1.9002  112.712   3.9800  105.316   5.0974  124.262   6.3702  102.291   2.4916  110.993   2.8696 -8.702904 3.800386 
1 1 1   14    8   32 o   30.408   3.5202   9.7334   2.0825   9.3554   3.0616   10.059   2.8410   29.563   5.3767   31.253   4.5451 -1.690140 7.040372 
1 1 1   14    8   33 o   70.507   2.8121   51.940   3.7550   53.921   4.6762   48.343   6.3006   72.765   3.2132   68.248   4.6160 4.517845 5.624228 
1 1 1   14    8   34 o   25.671   6.0313   7.7046   3.7286   5.3222   5.7021   9.4842   4.9283   23.055   8.8259   28.288   8.2225 -5.232819 12.06258 
1 1 1   14    8   35 o   14.921   6.4400   0.0000   0.0000  ?   ?    0.3438   3.5068  ?   ?    14.921   6.4400      ?      ? 
1 1 1   14    8   36 o   41.605   6.0012   0.0000   0.0000  ?   ?    19.310   4.9936  ?   ?    41.605   6.0012      ?      ? 
1 1 1   14    8   37 o   31.537   7.6607   0.0000   0.0000  ?   ?    12.553   4.7909  ?   ?    31.537   7.6607      ?      ? 
1 1 1   14    9    0 o  230.361   3.7387  530.773   17.186  552.758   25.040  511.196   23.630  234.864   5.3369  225.857   5.2374 0.000000 0.000000 
1 1 1   14    9    1 o  220.149   2.5304  484.883   11.141  482.319   15.734  487.461   15.778  219.565   3.5829  220.733   3.5740 -1.167618 5.060701 
1 1 1   14    9    2 o  122.908   2.0300  150.193   4.9199  145.863   6.3994  156.451   7.6937  120.758   2.6497  125.058   3.0761 -4.300072 4.059926 
1 1 1   14    9    3 o  348.896   3.8075  1218.50   26.566  1228.70   37.892  1208.64   37.255  350.331   5.4081  347.462   5.3610 2.868927 7.614987 
1 1 1   14    9    4 o  558.176   6.0219  3124.08   67.215  3093.22   94.080  3156.25   96.065  555.370   8.4701  560.982   8.5622 -5.612122 12.04379 
1 1 1   14    9    5 o  571.605   6.1749  3276.85   70.575  3320.17  101.150  3235.76   98.518  575.272   8.7915  567.938   8.6733 7.334351 12.34975 
1 1 1   14    9    6 o  501.419   5.4117  2520.82   54.270  2526.49   76.929  2515.22   76.572  501.978   7.6626  500.861   7.6440 1.117462 10.82338 
1 1 1   14    9    7 o  252.837   3.1087  638.857   15.513  646.049   24.028  633.717   20.313  254.036   4.7293  251.637   4.0362 2.399017 6.217478 
1 1 1   14    9    8 o  115.582   2.0201  133.153   4.6249  130.200   6.0996  137.146   7.0936  114.083   2.6733  117.081   3.0294 -2.997406 4.040273 
1 1 1   14    9    9 o  540.185   6.3103  2925.52   67.282  2969.04  104.251  2894.45   88.081  543.427   9.5920  536.944   8.2021 6.482544 12.62065 
1 1 1   14    9   10 o  203.740   2.5731  416.849   10.444  395.424   15.206  435.984   14.370  198.758   3.8254  208.722   3.4425 -9.963867 5.146248 
1 1 1   14    9   11 o  186.766   2.4122  349.254   8.9893  318.724   12.602  380.884   12.827  178.447   3.5309  195.085   3.2875 -16.63838 4.824422 
1 1 1   14    9   12 o  122.967   1.8828  151.044   4.6247  146.583   6.3515  156.078   6.7469  121.039   2.6238  124.895   2.7010 -3.856529 3.765575 
1 1 1   14    9   13 o  116.349   2.2423  135.662   5.2100  127.877   7.3972  143.327   7.3393  113.029   3.2723  119.669   3.0665 -6.640434 4.484562 
1 1 1   14    9   14 o   79.206   2.1363   62.614   3.3788   58.362   4.6431   67.400   4.9261   76.356   3.0405   82.057   3.0017 -5.700653 4.272517 
1 1 1   14    9   15 o   67.435   2.2866   45.703   2.9933   46.253   3.8123   44.819   4.8333   67.977   2.8042   66.894   3.6127 1.082840 4.573259 
1 1 1   14    9   16 o  278.042   3.5765  774.931   19.869  796.276   28.887  755.767   27.372  281.657   5.1280  274.427   4.9870 7.230316 7.153096 
1 1 1   14    9   17 o  138.063   2.0124  189.985   5.4549  186.430   7.0391  195.330   8.6307  136.469   2.5790  139.657   3.0900 -3.188187 4.024822 
1 1 1   14    9   18 o  292.227   3.2330  855.430   18.867  886.328   27.613  828.375   25.838  297.149   4.6463  287.305   4.4967 9.844452 6.465903 
1 1 1   14    9   19 o  203.646   2.5374  416.775   10.308  441.887   14.393  390.332   14.770  209.982   3.4271  197.311   3.7427 12.67036 5.074745 
1 1 1   14    9   20 o  125.864   1.9526  157.964   4.8292  162.398   7.6202  154.987   6.2430  127.316   2.9926  124.412   2.5090 2.904099 3.905233 
1 1 1   14    9   21 o  221.800   2.7494  489.570   11.949  514.023   19.104  473.855   15.315  226.240   4.2220  217.360   3.5229 8.879501 5.498775 
1 1 1   14    9   22 o   91.704   1.8169   84.151   3.3174   85.171   4.9446   83.315   4.4736   92.202   2.6814   91.206   2.4525 0.9963150 3.633813 
1 1 1   14    9   23 o  130.390   2.3659  170.738   6.1029  171.860   8.0736  169.243   9.3219  130.921   3.0834  129.859   3.5893 1.061905 4.731824 
1 1 1   14    9   24 o   55.960   2.1736   31.420   2.4019   31.301   3.6990   31.507   3.1583   55.855   3.3113   56.064   2.8167 -0.2091522 4.347215 
1 1 1   14    9   25 o  114.418   1.7683  131.125   4.0439  133.316   5.8453  129.114   5.6004  115.331   2.5342  113.505   2.4670 1.825569 3.536689 
1 1 1   14    9   26 o   88.112   1.8086   77.617   3.1825   81.954   4.6569   73.816   4.3592   90.414   2.5753   85.810   2.5400 4.603477 3.617177 
1 1 1   14    9   27 o   65.098   2.7602   42.863   3.5723   44.823   4.8666   40.573   5.2604   66.747   3.6456   63.449   4.1454 3.298740 5.520385 
1 1 1   14    9   28 o  108.793   1.9337  118.204   4.1060  121.695   6.6120  116.014   5.2384  110.049   3.0041  107.538   2.4356 2.510330 3.867417 
1 1 1   14    9   29 o  118.630   2.1623  140.380   4.8001  145.420   8.5056  138.025   5.8144  120.040   3.5428  117.221   2.4801 2.819679 4.324640 
1 1 1   14    9   30 o  121.947   2.0626  149.468   5.0072  153.104   7.4879  146.527   6.7343  123.247   3.0378  120.645   2.7909 2.602089 4.125206 
1 1 1   14    9   31 o   45.027   2.5799   20.552   2.3181   18.713   3.2229   22.523   3.3365   42.923   3.7543   47.131   3.5397 -4.207920 5.159883 
1 1 1   14    9   32 o   54.788   2.1109   30.373   2.3108   32.137   3.3502   28.772   3.1915   56.305   2.9750   53.272   2.9955 3.033710 4.221838 
1 1 1   14    9   33 o   91.973   2.0962   85.019   3.8253   93.827   5.8777   78.547   5.0385   96.007   3.0611   87.939   2.8648 8.068558 4.192491 
1 1 1   14    9   34 o   35.049   4.4170   13.585   2.8704   13.598   4.8607   13.578   3.5568   34.274   7.3073   35.824   4.9643 -1.549313 8.834039 
1 1 1   14    9   35 o   46.735   3.9465   0.0000   0.0000  ?   ?    22.763   3.6888  ?   ?    46.735   3.9465      ?      ? 
1 1 1   14    9   36 o   26.071   9.0892   0.0000   0.0000  ?   ?    8.7734   5.8338  ?   ?    26.071   9.0892      ?      ? 
1 1 1   14    9   37 o   17.248   7.4251   0.0000   0.0000  ?   ?    1.5790   4.6382  ?   ?    17.248   7.4251      ?      ? 
1 1 1   14   10    0 o  330.717   5.1334  1096.49   33.917  1096.48   47.855  1096.50   48.078  330.718   7.2428  330.716   7.2766 0.000000 0.000000 
1 1 1   14   10    1 o  395.773   4.2964  1568.60   34.005  1579.92   48.421  1557.59   47.767  397.179   6.0956  394.367   6.0562 2.812347 8.592704 
1 1 1   14   10    2 o  305.753   3.6482  934.234   22.017  925.808   28.834  946.017   34.098  304.128   4.7405  307.377   5.5466 -3.248322 7.296393 
1 1 1   14   10    3 o  233.279   2.8837  542.929   13.260  535.050   17.285  554.199   20.673  231.242   3.7374  235.317   4.3925 -4.074692 5.767364 
1 1 1   14   10    4 o  376.363   4.0937  1418.61   30.814  1421.86   43.665  1415.38   43.492  376.792   5.7943  375.933   5.7845 0.8589172 8.187454 
1 1 1   14   10    5 o  266.274   2.9774  709.433   15.853  700.498   22.169  718.784   22.680  264.559   4.1898  267.988   4.2315 -3.428528 5.954786 
1 1 1   14   10    6 o  514.527   5.5544  2654.87   57.145  2620.99   79.798  2690.54   81.872  511.168   7.8055  517.886   7.9044 -6.717255 11.10879 
1 1 1   14   10    7 o  126.108   2.3065  159.362   5.7865  156.740   8.6019  161.529   7.8204  125.156   3.4365  127.061   3.0774 -1.905479 4.613014 
1 1 1   14   10    8 o   90.420   2.1239   81.710   3.8232   80.875   5.1525   82.733   5.7030   89.908   2.8654   90.931   3.1359 -1.022690 4.247856 
1 1 1   14   10    9 o   97.930   2.1078   95.872   4.1082   96.809   6.1341   95.110   5.5321   98.360   3.1182   97.499   2.8370 0.8613892 4.215640 
1 1 1   14   10   10 o  153.169   2.4318  235.406   7.1116  232.803   11.967  236.827   8.8424  152.493   3.9238  153.845   2.8738 -1.352142 4.863613 
1 1 1   14   10   11 o  144.796   1.9877  208.487   5.7336  224.254   8.5876  195.804   7.7017  149.703   2.8682  139.889   2.7528 9.814484 3.975480 
1 1 1   14   10   12 o  392.345   4.6130  1542.46   35.758  1560.54   55.175  1529.37   46.953  394.218   6.9980  390.473   6.0123 3.745117 9.226069 
1 1 1   14   10   13 o  243.801   2.9804  593.678   14.324  584.924   18.672  606.196   22.329  241.660   3.8633  245.941   4.5395 -4.280914 5.960873 
1 1 1   14   10   14 o  161.910   2.5138  262.463   7.6612  262.320   9.3662  262.752   13.317  161.884   2.8929  161.936   4.1120 -0.5238342E-01 5.027619 
1 1 1   14   10   15 o  153.189   1.9601  234.182   5.9937  246.583   8.8173  223.528   8.1723  156.945   2.8090  149.432   2.7344 7.512970 3.920183 
1 1 1   14   10   16 o  129.559   1.9898  167.471   5.0744  171.273   7.9537  164.862   6.5897  130.782   3.0408  128.336   2.5674 2.445831 3.979696 
1 1 1   14   10   17 o  101.498   1.7051  103.048   3.4578  101.634   4.7701  104.614   5.0196  100.767   2.3669  102.229   2.4551 -1.462799 3.410232 
1 1 1   14   10   18 o   89.514   1.7163   80.059   3.0698   84.373   4.4547   76.158   4.2361   91.806   2.4262   87.222   2.4283 4.583755 3.432665 
1 1 1   14   10   19 o  118.488   1.9222  141.030   4.4934  143.324   5.9154  137.900   6.9089  119.646   2.4721  117.330   2.9442 2.315834 3.844404 
1 1 1   14   10   20 o  172.899   2.4633  299.468   8.5141  308.221   12.276  291.354   11.819  175.330   3.5007  170.469   3.4666 4.860535 4.926677 
1 1 1   14   10   21 f   97.080   1.8713   94.690   3.6046   96.789   4.8346   92.063   5.4090   98.306   2.4589   95.854   2.8215 2.452812 3.742630 
1 1 1   14   10   22 o  119.465   1.7767  142.800   4.2412  146.773   6.1575  139.214   5.8501  121.042   2.5436  117.889   2.4812 3.153030 3.553324 
1 1 1   14   10   23 o  152.230   2.5291  230.761   7.5587  223.467   9.7278  241.875   12.008  149.265   3.2586  155.196   3.8686 -5.931366 5.058131 
1 1 1   14   10   24 o  110.797   1.7618  121.787   3.8783  133.497   5.9131  112.947   5.1377  115.418   2.5616  106.175   2.4195 9.242165 3.523577 
1 1 1   14   10   25 o  107.150   1.7669  115.105   3.7849  113.355   5.4062  116.787   5.3008  106.347   2.5418  107.953   2.4551 -1.606102 3.533873 
1 1 1   14   10   26 o   62.375   2.2496   39.183   2.7983   41.530   3.8986   36.689   4.0189   64.319   3.0307   60.431   3.3252 3.888386 4.499127 
1 1 1   14   10   27 o   75.093   2.0973   56.698   3.1335   57.371   4.2356   55.884   4.6572   75.603   2.8012   74.583   3.1222 1.019539 4.194604 
1 1 1   14   10   28 o   33.301   4.1127   12.194   2.5528   8.1433   3.8489   15.375   3.4110   27.611   6.9659   38.991   4.3741 -11.37990 8.225394 
1 1 1   14   10   29 o   50.138   2.5096   24.950   2.4906   28.318   3.8772   22.584   3.2499   52.957   3.6607   47.319   3.4340 5.637840 5.019269 
1 1 1   14   10   30 o   77.380   1.9241   60.272   2.9762   59.337   4.1313   61.281   4.2912   76.762   2.6910   77.997   2.7508 -1.234917 3.848181 
1 1 1   14   10   31 o   31.682   3.4238   10.439   2.1077   12.086   3.0540   8.9410   2.9125   34.350   4.4455   29.014   5.2083 5.335943 6.847520 
1 1 1   14   10   32 o   50.755   2.5783   26.439   2.4936   25.882   4.1935   26.743   3.1015   50.172   4.1791   51.337   3.0207 -1.164936 5.156529 
1 1 1   14   10   33 f   37.763   3.5724   15.288   2.5981   13.580   4.1285   16.408   3.3430   35.700   5.7822   39.826   4.1970 -4.125790 7.144872 
1 1 1   14   10   34 f   22.819   6.5920   4.1834   3.8699   6.2041   9.2658   3.7565   4.2592   25.699   10.752   19.939   7.6294 5.759661 13.18397 
1 1 1   14   10   35 o   30.961   6.0647   0.0000   0.0000  ?   ?    10.872   3.6214  ?   ?    30.961   6.0647      ?      ? 
1 1 1   14   10   36 o   20.140   8.3314   0.0000   0.0000  ?   ?    3.4512   5.4661  ?   ?    20.140   8.3314      ?      ? 
1 1 1   14   10   37 o   16.339   7.1857   0.0000   0.0000  ?   ?    0.7270   4.5312  ?   ?    16.339   7.1857      ?      ? 
1 1 1   14   11    0 o   98.621   2.7966   96.350   5.4092   90.377   6.9635  105.438   8.5893   94.838   3.6834  102.404   4.2092 0.000000 0.000000 
1 1 1   14   11    1 o  330.907   3.6269  1096.32   24.003  1092.94   33.854  1099.73   34.038  330.395   5.1232  331.418   5.1351 -1.023346 7.253746 
1 1 1   14   11    2 o  321.393   3.5322  1033.94   22.701  1023.13   31.756  1045.25   32.463  319.677   4.9669  323.110   5.0235 -3.432587 7.064405 
1 1 1   14   11    3 o  292.242   3.5063  855.073   20.277  855.011   26.799  855.156   31.012  292.256   4.5848  292.229   5.3061 0.2618408E-01 7.012526 
1 1 1   14   11    4 f  357.561   3.9091  1279.74   27.942  1257.05   38.817  1304.15   40.255  354.278   5.4783  360.844   5.5779 -6.566071 7.818276 
1 1 1   14   11    5 o  302.055   3.3371  913.464   20.160  914.490   28.531  912.441   28.490  302.224   4.7202  301.886   4.7187 0.3386230 6.674284 
1 1 1   14   11    6 o  237.151   3.1095  562.877   14.745  569.393   21.136  556.698   20.580  238.486   4.4313  235.816   4.3636 2.669601 6.219095 
1 1 1   14   11    7 o  121.793   2.5780  147.113   5.9504  152.623   10.292  144.347   7.2929  123.475   4.1675  120.111   3.0359 3.364212 5.156049 
1 1 1   14   11    8 o  345.320   4.0891  1187.83   27.738  1233.13   43.902  1157.74   35.786  350.699   6.2592  339.940   5.2636 10.75931 8.178217 
1 1 1   14   11    9 o  155.009   2.2076  236.730   6.7051  258.436   10.800  223.116   8.5532  160.693   3.3604  149.326   2.8639 11.36708 4.415261 
1 1 1   14   11   10 o  117.319   2.0089  138.173   4.6930  132.085   6.8755  143.482   6.4215  114.888   2.9922  119.751   2.6812 -4.862305 4.017767 
1 1 1   14   11   11 o  165.550   2.5083  273.597   7.8724  276.743   13.523  271.984   9.6822  166.241   4.0673  164.860   2.9365 1.380905 5.016606 
1 1 1   14   11   12 o  226.060   2.7772  512.437   12.470  506.660   18.712  517.052   16.726  224.890   4.1601  227.229   3.6804 -2.338669 5.554445 
1 1 1   14   11   13 o  139.446   2.0770  195.733   5.7343  203.274   7.6743  186.201   8.6281  142.515   2.6925  136.377   3.1633 6.137970 4.154048 
1 1 1   14   11   14 o  136.908   2.0261  188.097   5.4780  190.634   7.2242  184.665   8.4027  138.008   2.6173  135.807   3.0936 2.202026 4.052268 
1 1 1   14   11   15 o  119.333   1.9072  142.521   4.4994  142.336   5.9280  142.774   6.9106  119.251   2.4855  119.416   2.8935 -0.1646423 3.814450 
1 1 1   14   11   16 o  164.166   2.3881  269.745   7.8365  262.566   10.865  277.527   11.313  161.894   3.3557  166.438   3.3986 -4.544540 4.776103 
1 1 1   14   11   17 o  100.084   1.7244  100.344   3.4488  102.457   4.8128   98.113   4.9445  101.170   2.3786   98.997   2.4973 2.173065 3.448773 
1 1 1   14   11   18 o  151.054   2.0550  229.269   6.1792  237.476   8.4353  219.764   9.0774  153.994   2.7388  148.114   3.0643 5.880295 4.109917 
1 1 1   14   11   19 o   57.329   2.1236   32.917   2.4344   33.652   3.4791   32.212   3.4076   57.956   3.0015   56.702   3.0048 1.253620 4.247142 
1 1 1   14   11   20 o  152.241   2.3750  226.940   6.6926  218.505   7.9926  246.731   12.242  147.690   2.7059  156.792   3.9040 -9.101761 4.750080 
1 1 1   14   11   21 o  104.981   1.8052  110.691   3.7738  106.826   5.5462  114.023   5.1496  103.260   2.6856  106.701   2.4131 -3.440811 3.610433 
1 1 1   14   11   22 o   67.018   2.0046   45.001   2.6858   45.482   3.8636   44.551   3.7361   67.362   2.8677   66.673   2.8018 0.6891022 4.009276 
1 1 1   14   11   23 o   97.583   1.9799   93.833   3.7549  102.111   6.1874   89.007   4.7243  100.910   3.0658   94.256   2.5061 6.653893 3.959733 
1 1 1   14   11   24 o  124.647   2.0219  156.674   4.9925  162.891   6.6964  148.894   7.4913  127.475   2.6266  121.820   3.0747 5.654701 4.043854 
1 1 1   14   11   25 o  148.836   2.1255  222.893   6.2873  228.518   8.4929  216.073   9.3524  150.949   2.8132  146.722   3.1871 4.227692 4.251071 
1 1 1   14   11   26 o   69.019   2.7728   48.900   3.4518   50.206   4.1100   45.773   6.3594   70.721   2.9058   67.317   4.7235 3.403870 5.545689 
1 1 1   14   11   27 o   85.084   1.9649   72.848   3.3360   76.755   4.6536   68.717   4.7847   87.450   2.6607   82.718   2.8922 4.732346 3.929877 
1 1 1   14   11   28 o   60.125   2.7969   37.555   3.0134   34.214   5.5652   38.940   3.5843   58.028   4.7953   62.222   2.8802 -4.193943 5.593803 
1 1 1   14   11   29 o   36.381   3.0478   13.446   2.2127   12.457   3.1346   14.428   3.1240   35.026   4.4746   37.736   4.1393 -2.709496 6.095581 
1 1 1   14   11   30 o   44.439   2.6086   20.080   2.3121   18.996   3.3322   21.086   3.2108   43.252   3.8520   45.626   3.5186 -2.373909 5.217144 
1 1 1   14   11   31 o   58.053   2.3190   35.119   2.4669   31.848   4.3785   36.640   2.9860   55.835   3.9210   60.272   2.4771 -4.437046 4.637911 
1 1 1   14   11   32 f   40.939   3.0743   16.665   2.4144   19.574   4.1590   15.187   2.9651   43.394   4.7922   38.483   3.8525 4.910728 6.148696 
1 1 1   14   11   33 o   48.695   2.9005   24.550   2.7785   24.521   4.3306   24.571   3.6223   48.519   4.4628   48.872   3.7059 -0.3531189 5.800933 
1 1 1   14   11   34 o   29.224   5.7646   8.6296   3.4043   16.262   6.2405   5.3962   4.0619   36.438   8.6758   22.009   7.5928 14.42884 11.52912 
1 1 1   14   11   35 o   37.877   4.9304   0.0000   0.0000  ?   ?    15.437   3.7349  ?   ?    37.877   4.9304      ?      ? 
1 1 1   14   11   36 o   41.624   5.7185   0.0000   0.0000  ?   ?    19.363   4.7606  ?   ?    41.624   5.7185      ?      ? 
1 1 1   14   11   37 o   15.363   6.9666   0.0000   0.0000  ?   ?   -0.4008   4.6157  ?   ?    15.363   6.9666      ?      ? 
1 1 1   14   12    0 o  647.144   9.8985  4212.01  127.893  4123.92  176.961  4308.32  185.046  640.106   13.837  654.182   14.158 0.000000 0.000000 
1 1 1   14   12    1 o  358.484   3.9343  1286.37   28.194  1261.35   39.133  1313.38   40.654  354.866   5.5137  362.101   5.6137 -7.234528 7.868580 
1 1 1   14   12    2 o  232.169   2.8627  540.229   13.203  533.091   19.785  545.960   17.728  230.772   4.2867  233.566   3.7952 -2.794067 5.725340 
1 1 1   14   12    3 o  247.645   3.2487  613.740   16.087  627.144   23.048  601.008   22.464  250.280   4.6045  245.010   4.5843 5.269440 6.497427 
1 1 1   14   12    4 o  343.879   4.0603  1183.71   27.610  1177.60   36.373  1192.02   42.414  342.882   5.3040  344.877   6.1491 -1.995972 8.120586 
1 1 1   14   12    5 o  302.470   3.8461  915.248   23.242  889.916   31.998  943.543   33.817  298.052   5.3678  306.887   5.5097 -8.834717 7.692223 
1 1 1   14   12    6 o  365.647   4.3050  1339.02   31.132  1332.33   41.031  1348.11   47.794  364.635   5.6263  366.659   6.5175 -2.023834 8.610074 
1 1 1   14   12    7 o  284.314   3.4184  812.014   19.309  787.874   28.784  831.765   26.036  280.431   5.1321  288.197   4.5171 -7.765472 6.836876 
1 1 1   14   12    8 o  191.841   2.7138  374.427   10.200  333.284   15.570  405.353   13.499  182.435   4.2674  201.248   3.3539 -18.81313 5.427631 
1 1 1   14   12    9 o  293.191   3.4963  862.929   20.355  846.744   30.516  875.902   27.322  290.673   5.2493  295.708   4.6197 -5.034637 6.992612 
1 1 1   14   12   10 o  250.595   2.8217  628.543   14.137  617.969   19.694  639.785   20.307  248.423   3.9638  252.766   4.0169 -4.342346 5.643301 
1 1 1   14   12   11 o  181.874   3.1055   0.0000   0.0000  ?   ?   331.111   11.296  ?   ?   181.874   3.1055      ?      ? 
1 1 1   14   12   12 o  169.975   2.6297  293.888   8.4879  274.558   14.228  304.569   10.576  165.523   4.2978  174.427   3.0317 -8.904495 5.259457 
1 1 1   14   12   13 o  156.402   2.4914  246.599   7.2941  249.607   8.8997  240.444   12.731  157.909   2.8180  154.895   4.1094 3.013885 4.982785 
1 1 1   14   12   14 o  194.125   2.4745  375.497   9.4367  367.158   12.184  388.002   14.919  191.475   3.1815  196.775   3.7908 -5.300323 4.948997 
1 1 1   14   12   15 o  147.189   1.9119  216.835   5.6266  214.676   7.8514  219.114   8.0673  146.437   2.6808  147.940   2.7265 -1.503128 3.823711 
1 1 1   14   12   16 o  127.655   2.0965  163.049   5.3467  166.370   7.7771  160.073   7.3626  128.883   3.0171  126.427   2.9118 2.456024 4.193042 
1 1 1   14   12   17 o  124.489   1.9081  155.463   4.7140  157.542   6.3110  152.838   7.0901  125.443   2.5155  123.534   2.8697 1.908600 3.816113 
1 1 1   14   12   18 o  181.472   2.1675  329.785   7.8640  336.001   11.304  323.956   10.947  183.125   3.0865  179.818   3.0439 3.307571 4.334991 
1 1 1   14   12   19 o  123.096   1.7692  151.505   4.3518  157.343   6.3162  146.229   6.0044  125.349   2.5195  120.843   2.4844 4.505852 3.538330 
1 1 1   14   12   20 f  137.734   2.3593  187.104   6.2803  178.665   7.8431  202.183   10.484  133.520   2.9371  141.947   3.6931 -8.426682 4.718616 
1 1 1   14   12   21 o   89.307   1.9891   79.743   3.4522   80.730   5.6029   79.139   4.3829   89.729   3.1221   88.885   2.4655 0.8434982 3.978252 
1 1 1   14   12   22 o  111.939   1.9513  126.373   4.3403  136.430   5.9779  115.160   6.3120  116.695   2.5613  107.182   2.9446 9.513458 3.902652 
1 1 1   14   12   23 o  115.514   2.0591  133.498   4.7283  136.460   7.1235  131.165   6.3217  116.641   3.0536  114.387   2.7633 2.254486 4.118262 
1 1 1   14   12   24 o   43.939   2.9420   19.653   2.5516   22.692   3.5504   16.407   3.6694   47.519   3.7358   40.359   4.5460 7.160503 5.884069 
1 1 1   14   12   25 o   99.351   1.9190   99.151   3.7904  100.425   5.1082   97.591   5.6541  100.079   2.5521   98.623   2.8665 1.456535 3.837998 
1 1 1   14   12   26 o   61.338   2.1414   37.724   2.6237   38.903   3.8278   36.680   3.6034   62.236   3.0752   60.440   2.9810 1.796215 4.282896 
1 1 1   14   12   27 o   52.012   2.6209   27.633   2.6869   31.769   3.7134   23.087   3.8927   56.194   3.3041   47.829   4.0693 8.364384 5.241812 
1 1 1   14   12   28 o   79.309   2.8090   60.833   3.5246   68.295   8.2043   59.144   3.9031   81.893   5.0091   76.724   2.5436 5.169128 5.617950 
1 1 1   14   12   29 o   80.459   2.5227   63.074   3.4250   70.007   7.2817   61.104   3.8812   82.963   4.3885   77.955   2.4894 5.008492 5.045410 
1 1 1   14   12   30 o   68.051   2.1949   46.682   2.8225   47.214   4.8757   46.415   3.4614   68.222   3.5734   67.880   2.5497 0.3426743 4.389739 
1 1 1   14   12   31 o   53.765   2.5879   29.634   2.6854   28.997   4.3885   30.015   3.3952   53.152   4.1282   54.377   3.1219 -1.225071 5.175776 
1 1 1   14   12   32 o   17.558   4.8645   2.3545   2.5014   1.1164   4.0082   3.1444   3.2014   16.824   7.0571   18.291   6.6971 -1.466675 9.729033 
1 1 1   14   12   33 o   30.799   4.4941   10.826   2.6607   9.2287   4.2000   11.896   3.4388   28.123   7.3760   33.475   5.1362 -5.352810 8.988104 
1 1 1   14   12   34 o   32.432   5.3760   12.899   3.1048   10.973   6.3780   13.498   3.5543   29.288   9.5210   35.576   4.9954 -6.287891 10.75191 
1 1 1   14   12   35 o   15.921   6.5164   0.0000   0.0000  ?   ?    1.7069   3.3044  ?   ?    15.921   6.5164      ?      ? 
1 1 1   14   12   36 o   31.936   7.3232   0.0000   0.0000  ?   ?    12.637   4.5802  ?   ?    31.936   7.3232      ?      ? 
1 1 1   14   13    0 o  291.263   5.5665  859.010   30.940  877.157   38.691  826.824   51.528  295.758   6.5481  286.768   9.0037 0.000000 0.000000 
1 1 1   14   13    1 f  281.361   3.3733  793.043   18.811  794.956   25.001  790.546   28.560  281.779   4.4363  280.943   5.0828 0.8359375 6.746513 
1 1 1   14   13    2 o  195.554   2.5230  381.634   9.7522  375.811   12.802  389.686   15.054  193.792   3.3029  197.315   3.8147 -3.522537 5.045933 
1 1 1   14   13    3 o  263.500   3.8129  690.362   19.503  674.429   24.629  717.152   31.936  259.509   4.7453  267.490   5.9696 -7.980560 7.625885 
1 1 1   14   13    4 o  412.640   5.4862  1712.61   42.814  1718.91   52.655  1700.31   73.546  414.036   6.3588  411.244   8.9419 2.791351 10.97232 
1 1 1   14   13    5 o  170.960   2.1478  292.437   7.3433  290.238   10.311  294.699   10.460  170.309   3.0272  171.612   3.0477 -1.303070 4.295628 
1 1 1   14   13    6 o  200.710   2.5700  400.434   10.141  418.175   16.028  388.589   13.096  204.375   3.9212  197.045   3.3231 7.330368 5.139956 
1 1 1   14   13    7 o  122.994   2.4969  149.240   5.5667  156.573   10.480  146.357   6.5704  125.044   4.1904  120.943   2.7163 4.100418 4.993741 
1 1 1   14   13    8 o  274.000   3.3182  743.474   17.765  791.404   28.724  713.786   22.606  281.024   5.1106  266.975   4.2338 14.04858 6.636487 
1 1 1   14   13    9 o  280.572   3.3768  783.135   18.602  760.221   23.952  817.958   29.527  275.487   4.3473  285.656   5.1683 -10.16968 6.753507 
1 1 1   14   13   10 o  165.773   2.3923  273.023   7.8966  298.190   11.867  253.025   10.579  172.573   3.4383  158.974   3.3271 13.59891 4.784570 
1 1 1   14   13   11 o  317.583   3.4950  1011.04   22.192  996.330   30.934  1026.65   31.855  315.209   4.9070  319.956   4.9780 -4.746796 6.989938 
1 1 1   14   13   12 o  154.003   2.5475  240.865   7.3701  227.759   12.670  247.568   9.0609  150.746   4.2023  157.259   2.8809 -6.512878 5.095012 
1 1 1   14   13   13 o  166.580   2.7028  277.294   8.7539  274.801   11.119  281.356   14.196  165.638   3.3566  167.522   4.2372 -1.883926 5.405576 
1 1 1   14   13   14 o  227.884   2.8127  518.457   12.617  508.995   16.378  532.267   19.787  225.383   3.6335  230.386   4.2944 -5.003128 5.625324 
1 1 1   14   13   15 o  101.980   1.7363  104.202   3.5380  107.832   4.9621  100.447   5.0461  103.792   2.3904  100.169   2.5188 3.622528 3.472511 
1 1 1   14   13   16 o  185.721   2.8818  343.905   10.424  337.144   13.246  354.905   16.894  183.397   3.6112  188.044   4.4922 -4.647003 5.763685 
1 1 1   14   13   17 o   56.963   2.2929   32.785   2.5689   34.164   3.3830   30.906   3.9481   58.402   2.8963   55.525   3.5553 2.877552 4.585706 
1 1 1   14   13   18 o   58.932   2.0631   34.771   2.4279   34.421   3.3336   35.167   3.5430   58.619   2.8435   59.245   2.9901 -0.6264114 4.126278 
1 1 1   14   13   19 o  121.558   1.7704  147.725   4.3002  155.263   6.2373  140.897   5.9366  124.508   2.5048  118.608   2.5026 5.899742 3.540781 
1 1 1   14   13   20 o   72.733   2.4395   51.973   3.4853   47.676   4.4555   58.748   5.5945   68.953   3.2308   76.513   3.6559 -7.559341 4.878949 
1 1 1   14   13   21 o  185.339   2.2190  343.971   8.2164  354.299   11.963  334.749   11.304  187.961   3.1823  182.716   3.0934 5.245178 4.438040 
1 1 1   14   13   22 o  135.637   1.8693  184.322   5.0685  185.472   7.2876  183.245   7.0541  136.042   2.6784  135.231   2.6082 0.8117523 3.738517 
1 1 1   14   13   23 o  165.261   2.4276  273.832   8.0178  262.858   11.085  285.874   11.611  161.795   3.4255  168.727   3.4409 -6.931656 4.855293 
1 1 1   14   13   24 o   94.402   1.9269   89.384   3.6314   89.773   4.9933   88.947   5.2909   94.628   2.6384   94.176   2.8090 0.4523468 3.853779 
1 1 1   14   13   25 o  139.110   2.0645  194.545   5.7084  196.967   7.6853  191.564   8.5257  140.108   2.7426  138.111   3.0865 1.997253 4.129011 
1 1 1   14   13   26 o   75.667   1.9433   57.427   2.9358   58.243   4.2932   56.710   4.0236   76.164   2.8184   75.170   2.6763 0.9936676 3.886650 
1 1 1   14   13   27 o   35.934   3.7212   12.437   2.5648   15.726   4.4612   10.814   3.1346   39.235   5.6853   32.633   4.8027 6.601341 7.442353 
1 1 1   14   13   28 o   60.166   2.2653   36.294   2.6816   37.478   4.2166   35.490   3.4748   60.948   3.4592   59.384   2.9257 1.563320 4.530541 
1 1 1   14   13   29 o   61.894   2.8868   37.569   2.7632   41.192   6.5802   36.793   3.0447   63.324   5.1957   60.464   2.5178 2.859680 5.773576 
1 1 1   14   13   30 o   28.385   4.3188   7.9058   2.2204   11.237   4.1490   6.5688   2.6285   32.072   6.6877   24.698   5.4666 7.374016 8.637693 
1 1 1   14   13   31 o   44.826   3.0605   20.449   2.7091   22.323   4.2457   19.163   3.5184   46.460   4.5693   43.193   4.0729 3.267097 6.121008 
1 1 1   14   13   32 o   30.957   4.4943   11.126   2.6633   7.9457   4.2056   13.256   3.4414   26.316   7.5783   35.598   4.8336 -9.282234 8.988583 
1 1 1   14   13   33 o   54.305   3.0329   30.063   3.1236   33.228   5.4511   28.516   3.8115   56.048   4.8629   52.563   3.6256 3.484943 6.065737 
1 1 1   14   13   34 o   32.574   5.3630   0.0000   0.0000  ?   ?    11.502   3.4939  ?   ?    32.574   5.3630      ?      ? 
1 1 1   14   13   35 o   22.797   8.1128   0.0000   0.0000  ?   ?    6.2011   4.6687  ?   ?    22.797   8.1128      ?      ? 
1 1 1   14   13   36 o   47.599   5.1345   0.0000   0.0000  ?   ?    24.986   4.8879  ?   ?    47.599   5.1345      ?      ? 
1 1 1   14   14    0 o  144.939   3.3589  210.414   9.0968  209.479   11.062  212.365   15.987  144.544   3.8326  145.335   5.5172 0.000000 0.000000 
1 1 1   14   14    1 o  174.144   2.3151  302.523   7.9769  297.043   10.495  310.021   12.276  172.292   3.0456  175.997   3.4875 -3.704987 4.630131 
1 1 1   14   14    2 o  345.952   4.0877  1197.32   27.934  1184.45   36.641  1215.19   43.165  343.800   5.3288  348.104   6.2001 -4.303894 8.175397 
1 1 1   14   14    3 o  175.421   2.3467  307.387   8.1687  303.368   10.859  312.624   12.398  174.111   3.1184  176.730   3.5075 -2.618988 4.693325 
1 1 1   14   14    4 o  263.193   3.9123  657.088   18.873  606.981   22.201  787.639   35.836  246.177   4.5092  280.209   6.3945 -34.03127 7.824532 
1 1 1   14   14    5 o  220.113   3.2386  482.267   13.894  472.178   17.673  498.595   22.483  217.156   4.0692  223.071   5.0393 -5.914734 6.477145 
1 1 1   14   14    6 o  228.945   3.0189  524.453   13.811  514.302   19.068  535.657   20.032  226.621   4.2070  231.269   4.3309 -4.647247 6.037822 
1 1 1   14   14    7 o  214.089   3.0647  458.799   12.318  459.912   21.529  458.257   15.020  214.222   5.0250  213.956   3.5100 0.2664795 6.129457 
1 1 1   14   14    8 o  117.736   1.8845  138.505   4.4340  132.881   6.1300  144.678   6.4216  115.233   2.6598  120.239   2.6703 -5.005936 3.768976 
1 1 1   14   14    9 o  162.985   2.1999  265.856   7.1158  266.511   10.758  265.347   9.4878  163.153   3.2969  162.818   2.9136 0.3350677 4.399837 
1 1 1   14   14   10 o  153.872   1.9808  236.163   6.0828  224.911   8.2771  249.376   8.9693  149.903   2.7608  157.842   2.8412 -7.938278 3.961652 
1 1 1   14   14   11 o  144.686   1.9241  209.546   5.5674  212.340   7.8860  206.770   7.8611  145.649   2.7072  143.724   2.7348 1.924530 3.848127 
1 1 1   14   14   12 o  240.327   2.7206  578.794   13.077  577.597   18.450  580.002   18.536  240.078   3.8425  240.576   3.8525 -0.4979553 5.441223 
1 1 1   14   14   13 o  138.246   2.4949  190.829   6.6830  188.878   8.4405  194.108   10.941  137.334   3.0730  139.159   3.9312 -1.824753 4.989719 
1 1 1   14   14   14 o  207.593   2.4085  431.716   9.9975  428.058   13.973  435.554   14.311  206.695   3.3800  208.491   3.4320 -1.795593 4.816937 
1 1 1   14   14   15 o  101.104   1.7560  102.388   3.5489  104.746   4.9775   99.950   5.0613  102.291   2.4330   99.917   2.5328 2.373535 3.512038 
1 1 1   14   14   16 o  138.846   1.9891  193.107   5.4722  193.307   7.2625  192.846   8.3231  138.943   2.6135  138.749   2.9994 0.1946869 3.978247 
1 1 1   14   14   17 o  100.873   1.8317  102.026   3.6581  102.826   4.8522  100.972   5.5681  101.342   2.3940  100.403   2.7729 0.9385834 3.663341 
1 1 1   14   14   18 o  148.740   1.9238  221.624   5.7227  223.376   8.1024  219.880   8.0839  149.327   2.7130  148.152   2.7282 1.174622 3.847515 
1 1 1   14   14   19 o   63.013   2.0258   40.042   2.5364   43.137   3.4896   36.576   3.6931   65.620   2.6590   60.406   3.0569 5.213791 4.051515 
1 1 1   14   14   20 o  142.107   2.1977  201.854   6.2360  214.696   9.1349  190.646   8.5339  146.325   3.1214  137.889   3.0945 8.435562 4.395366 
1 1 1   14   14   21 o  166.988   2.2540  280.707   7.4988  297.083   10.371  262.762   10.856  172.138   3.0123  161.839   3.3539 10.29871 4.508064 
1 1 1   14   14   22 o   78.960   2.1677   62.228   3.3033   63.725   5.4694   61.369   4.1447   79.672   3.4325   78.247   2.6484 1.424828 4.335443 
1 1 1   14   14   23 o  115.796   1.9926  135.086   4.5776  140.055   6.1655  128.982   6.8333  118.203   2.6080  113.389   3.0132 4.814011 3.985150 
1 1 1   14   14   24 o  177.369   2.8480  318.193   10.048  351.606   14.091  283.627   14.332  186.961   3.7685  167.778   4.2712 19.18324 5.696023 
1 1 1   14   14   25 o   39.635   3.2029   15.857   2.5378   15.792   3.5336   15.927   3.6472   39.555   4.4666   39.714   4.5917 -0.1590462 6.405821 
1 1 1   14   14   26 o   83.951   1.8618   70.513   3.1204   74.798   4.5843   66.815   4.2593   86.317   2.6555   81.586   2.6103 4.730873 3.723649 
1 1 1   14   14   27 o   44.564   2.7313   19.908   2.4233   21.941   3.6435   18.294   3.2452   46.581   3.9109   42.546   3.8137 4.035072 5.462553 
1 1 1   14   14   28 o   68.825   2.4320   45.312   2.7709   52.481   6.1122   43.457   3.1086   71.887   4.2513   65.764   2.3635 6.122597 4.864085 
1 1 1   14   14   29 o   70.502   2.7576   49.118   3.2258   53.127   6.9732   48.026   3.6385   71.965   4.8449   69.038   2.6352 2.927299 5.515158 
1 1 1   14   14   30 o   47.643   2.8227   23.810   2.3800   21.974   4.4884   24.528   2.8071   46.060   4.8723   49.225   2.8513 -3.164318 5.645321 
1 1 1   14   14   31 o   30.415   4.4435   9.5400   2.5131   12.859   4.3658   7.8955   3.0733   34.040   6.6500   26.789   5.8954 7.250881 8.886959 
1 1 1   14   14   32 o   23.693   4.6746   6.5819   2.6206   1.7717   4.1250   9.8372   3.3934   17.573   7.2514   29.813   5.9011 -12.23994 9.349104 
1 1 1   14   14   33 o   61.766   2.7463   39.219   3.1845   40.814   5.5955   38.454   3.8728   62.299   4.4908   61.233   3.1624 1.066322 5.492546 
1 1 1   14   14   34 o   13.938   6.1122   0.0000   0.0000  ?   ?   -0.0064   3.2591  ?   ?    13.938   6.1122      ?      ? 
1 1 1   14   14   35 o   26.200   8.1764   0.0000   0.0000  ?   ?    8.8822   4.7456  ?   ?    26.200   8.1764      ?      ? 
1 1 1   14   14   36 o   42.696   5.5905   0.0000   0.0000  ?   ?    20.775   4.7738  ?   ?    42.696   5.5905      ?      ? 
1 1 1   14   15    0 o  385.720   7.3471  1473.61   52.238  1436.98   62.444  1559.01   95.344  378.298   8.2621  393.143   12.151 0.000000 0.000000 
1 1 1   14   15    1 o  168.624   2.3942  284.567   8.0736  282.395   11.324  286.812   11.514  167.971   3.3709  169.278   3.4008 -1.307343 4.788384 
1 1 1   14   15    2 o  181.120   2.5162  328.118   9.1083  321.978   12.601  334.836   13.181  179.350   3.5130  182.891   3.6035 -3.541367 5.032470 
1 1 1   14   15    3 o  115.334   1.9915  132.966   4.5831  135.057   6.7380  131.165   6.2521  116.175   2.8999  114.493   2.7304 1.681915 3.983024 
1 1 1   14   15    4 o  128.335   2.1862  164.484   5.5904  161.008   7.5508  168.701   8.3165  126.842   2.9765  129.829   3.2029 -2.987144 4.372387 
1 1 1   14   15    5 o  282.951   3.3943  800.130   18.965  815.636   29.376  789.050   24.833  285.251   5.1491  280.652   4.4241 4.599426 6.788678 
1 1 1   14   15    6 o  190.510   2.4376  364.278   9.2451  353.000   13.626  373.899   12.585  187.758   3.6285  193.262   3.2560 -5.503052 4.875202 
1 1 1   14   15    7 o  254.142   3.5826  633.655   16.568  681.529   31.157  614.783   19.563  260.548   5.9792  247.735   3.9483 12.81281 7.165162 
1 1 1   14   15    8 o  282.014   3.3759  796.923   18.846  800.807   28.817  794.020   24.912  282.562   5.0992  281.466   4.4254 1.096069 6.751779 
1 1 1   14   15    9 o  123.755   1.9438  152.921   4.7684  150.562   6.3124  156.056   7.2771  122.654   2.5733  124.857   2.9142 -2.203468 3.887668 
1 1 1   14   15   10 o  147.326   1.9419  217.134   5.7198  224.066   8.2067  210.585   7.9763  149.611   2.7427  145.040   2.7497 4.570770 3.883712 
1 1 1   14   15   11 o  339.067   3.7150  1154.17   25.191  1146.54   35.364  1162.03   35.893  337.935   5.2323  340.200   5.2753 -2.264374 7.430042 
1 1 1   14   15   12 o  147.361   1.9320  215.964   5.6736  235.224   8.4693  200.284   7.6417  153.279   2.7627  141.442   2.7014 11.83777 3.863919 
1 1 1   14   15   13 o  150.277   2.1032  227.182   6.2922  241.594   8.6850  211.261   9.1286  155.329   2.7957  145.225   3.1429 10.10356 4.206398 
1 1 1   14   15   14 o   56.745   2.6093   32.274   2.9581   32.167   4.0875   32.391   4.2864   56.649   3.6077   56.840   3.7706 -0.1914749 5.218520 
1 1 1   14   15   15 o   84.595   1.8940   71.270   3.1638   69.304   4.1307   74.060   4.9209   83.200   2.4824   85.991   2.8613 -2.790573 3.788041 
1 1 1   14   15   16 o  113.742   1.7680  129.591   4.0204  132.538   5.6557  126.582   5.7161  115.052   2.4579  112.433   2.5420 2.619560 3.535971 
1 1 1   14   15   17 o  132.076   1.9617  174.871   5.1393  175.694   6.8527  173.812   7.7696  132.447   2.5870  131.705   2.9496 0.7418823 3.923324 
1 1 1   14   15   18 o  143.910   2.2116  206.229   6.3271  219.737   9.5948  195.835   8.4163  148.038   3.2406  139.781   3.0105 8.257782 4.423247 
1 1 1   14   15   19 o  176.292   2.7355  312.415   9.5784  361.496   13.760  266.278   13.341  189.783   3.6253  162.800   4.0974 26.98331 5.470968 
1 1 1   14   15   20 o  182.952   2.5447  334.336   9.2817  355.679   13.811  316.757   12.534  188.238   3.6685  177.666   3.5275 10.57256 5.089310 
1 1 1   14   15   21 o   65.597   2.1162   43.098   2.7741   44.430   4.0232   41.890   3.8304   66.560   3.0222   64.634   2.9632 1.926689 4.232489 
1 1 1   14   15   22 o   94.373   2.0619   88.869   3.7621   91.125   6.2039   87.558   4.7313   95.280   3.2556   93.466   2.5310 1.813835 4.123749 
1 1 1   14   15   23 o   74.643   2.2158   55.211   3.2642   51.825   4.2325   60.181   5.1278   71.871   2.9445   77.415   3.3119 -5.543633 4.431599 
1 1 1   14   15   24 o   91.856   1.9781   84.803   3.6181   86.131   4.9139   83.232   5.3470   92.659   2.6516   91.054   2.9362 1.605255 3.956285 
1 1 1   14   15   25 o   22.936   4.8287   5.4017   2.4120   4.1807   3.3595   6.7006   3.4651   20.718   6.9100   25.155   6.7467 -4.437613 9.657468 
1 1 1   14   15   26 o   34.719   3.2169   12.379   2.2047   10.725   3.2313   13.819   3.0157   32.475   4.9752   36.963   4.0792 -4.488796 6.433714 
1 1 1   14   15   27 o   55.285   2.5340   29.298   2.5033   34.374   4.9399   27.544   2.9038   58.238   4.2411   52.332   2.7744 5.906174 5.067958 
1 1 1   14   15   28 o   43.530   3.4830   19.349   2.4617   19.517   5.3788   19.304   2.7686   43.344   6.2048   43.716   3.1666 -0.3718872 6.966091 
1 1 1   14   15   29 o   50.145   2.5734   24.847   2.2798   27.143   4.5064   24.058   2.6430   51.471   4.3776   48.820   2.7069 2.651279 5.146895 
1 1 1   14   15   30 o   42.819   3.1377   18.811   2.5314   19.253   4.4019   18.592   3.0942   42.973   5.1217   42.666   3.6261 0.3068924 6.275403 
1 1 1   14   15   31 o   44.175   3.0770   20.443   2.5944   19.495   4.3089   20.982   3.2494   43.112   4.9973   45.239   3.5915 -2.126446 6.153969 
1 1 1   14   15   32 o   64.455   2.7695   42.945   3.4748   43.702   5.6091   42.474   4.4264   64.653   4.3378   64.257   3.4443 0.3960419 5.538933 
1 1 1   14   15   33 o   57.362   2.9070   35.493   3.0927   31.381   5.3021   37.614   3.8075   54.229   4.8887   60.495   3.1469 -6.266319 5.813986 
1 1 1   14   15   34 o   32.477   5.1631   0.0000   0.0000  ?   ?    11.459   3.3537  ?   ?    32.477   5.1631      ?      ? 
1 1 1   14   15   35 o   43.784   4.2266   0.0000   0.0000  ?   ?    20.487   3.7011  ?   ?    43.784   4.2266      ?      ? 
1 1 1   14   16    0 f  108.084   2.7663  118.011   5.8703  121.309   7.7203  113.491   9.0382  109.939   3.5191  106.229   4.2690 0.000000 0.000000 
1 1 1   14   16    1 o  161.561   2.0861  261.110   6.7388  255.595   9.3960  266.950   9.6701  159.806   2.9398  163.316   2.9605 -3.510239 4.172194 
1 1 1   14   16    2 o  210.326   2.9525  440.447   11.769  451.551   20.295  434.821   14.446  212.255   4.7809  208.398   3.4659 3.856247 5.905039 
1 1 1   14   16    3 o  200.826   2.5328  405.055   10.136  386.316   14.762  421.775   13.944  196.404   3.7579  205.248   3.3968 -8.843643 5.065612 
1 1 1   14   16    4 o  159.462   2.2477  254.068   7.0780  251.495   9.2774  257.651   10.948  158.512   2.9264  160.413   3.4125 -1.901321 4.495488 
1 1 1   14   16    5 o  272.665   3.8587  749.972   20.882  708.321   31.000  784.571   28.254  265.632   5.8351  279.699   5.0508 -14.06677 7.717442 
1 1 1   14   16    6 o  153.662   2.0005  236.351   6.1475  235.329   8.7351  237.354   8.6533  153.332   2.8484  153.992   2.8097 -0.6602173 4.000962 
1 1 1   14   16    7 o  103.532   1.8517  106.916   3.8228   95.897   5.2552  119.298   5.5710   97.884   2.6844  109.180   2.5513 -11.29630 3.703403 
1 1 1   14   16    8 o  113.364   1.8186  128.617   4.1230  130.704   5.8585  126.568   5.8034  114.275   2.5633  112.452   2.5804 1.823196 3.637166 
1 1 1   14   16    9 o  143.021   1.9072  204.138   5.4451  194.915   7.4277  214.853   8.0059  139.541   2.6615  146.500   2.7324 -6.959244 3.814359 
1 1 1   14   16   10 o  177.851   2.2911  317.667   8.1200  304.772   11.854  329.068   11.146  174.428   3.3979  181.275   3.0743 -6.847443 4.582237 
1 1 1   14   16   11 o   59.355   2.4252   35.666   2.7472   36.583   3.4324   34.032   4.5825   60.445   2.8393   58.264   3.9325 2.180252 4.850350 
1 1 1   14   16   12 o  175.084   2.3107  306.452   7.9594  303.488   10.339  310.763   12.470  174.075   2.9698  176.092   3.5408 -2.016968 4.621401 
1 1 1   14   16   13 o  108.431   1.8679  118.585   4.0203  128.124   5.5139  107.758   5.8743  113.131   2.4370  103.731   2.8315 9.399658 3.735805 
1 1 1   14   16   14 o  228.068   2.6065  521.407   11.885  517.234   16.578  525.820   17.049  227.135   3.6494  229.001   3.7224 -1.865509 5.212929 
1 1 1   14   16   15 o  145.057   2.2097  210.537   6.4058  201.072   8.8707  220.851   9.2603  141.654   3.1311  148.459   3.1188 -6.805130 4.419352 
1 1 1   14   16   16 o   85.157   1.8158   72.495   3.0848   70.862   4.1971   74.413   4.5493   84.119   2.4947   86.194   2.6390 -2.074471 3.631510 
1 1 1   14   16   17 o  129.509   1.8394  167.997   4.7641  170.008   6.7761  166.031   6.6994  130.276   2.6007  128.743   2.6018 1.532867 3.678737 
1 1 1   14   16   18 o  214.330   2.8411  459.999   12.154  483.039   17.896  440.276   16.558  219.281   4.0807  209.379   3.9541 9.902161 5.682167 
1 1 1   14   16   19 o   48.318   2.8995   23.075   2.7674   25.840   4.3453   21.189   3.5895   50.703   4.2851   45.933   3.9073 4.769619 5.799037 
1 1 1   14   16   20 o  170.826   2.6967  294.557   9.0956  302.958   12.042  283.398   13.878  173.742   3.4656  167.911   4.1327 5.830475 5.393429 
1 1 1   14   16   21 o  107.182   1.7984  115.113   3.8536  116.069   5.5386  114.215   5.3652  107.610   2.5735  106.753   2.5129 0.8571396 3.596877 
1 1 1   14   16   22 f  112.154   2.0000  125.866   4.3920  127.527   6.9821  124.779   5.6497  112.733   3.0967  111.575   2.5318 1.157570 3.999973 
1 1 1   14   16   23 o   95.867   2.4715   92.909   4.7093   98.540   6.4434   86.452   6.8999   99.037   3.2530   92.697   3.7218 6.339890 4.943034 
1 1 1   14   16   24 o  125.516   1.8491  157.314   4.6271  167.312   6.8854  149.081   6.2484  129.127   2.6661  121.905   2.5628 7.222198 3.698133 
1 1 1   14   16   25 o   66.012   2.4056   44.370   3.0418   42.078   5.0215   45.699   3.8230   64.581   3.8878   67.442   2.8343 -2.861015 4.811212 
1 1 1   14   16   26 o   54.059   2.8978   30.144   2.7416   28.396   5.3022   30.783   3.2030   52.805   5.0205   55.313   2.8953 -2.508278 5.795537 
1 1 1   14   16   27 o   35.202   3.6943   10.791   2.3277   18.833   4.5864   8.0008   2.7015   42.851   5.3516   27.552   5.0942 15.29852 7.388537 
1 1 1   14   16   28 o   79.358   2.3160   64.999   3.1004   61.330   6.3331   66.156   3.5557   77.596   4.0808   81.119   2.1916 -3.522804 4.632082 
1 1 1   14   16   29 o   63.438   2.3297   41.786   2.6194   38.953   4.9496   42.889   3.0872   61.663   4.0134   65.213   2.3670 -3.549648 4.659431 
1 1 1   14   16   30 o   22.152   4.7992   4.4869   2.3168   8.5494   4.0511   2.5126   2.8242   27.441   7.2657   16.862   6.2720 10.57888 9.598357 
1 1 1   14   16   31 o   25.872   4.7957   7.5590   2.3967   7.6555   4.2690   7.5146   2.8962   25.697   7.7027   26.048   5.7152 -0.3508625 9.591433 
1 1 1   14   16   32 o   44.439   3.4858   20.468   3.0113   23.096   4.9796   18.953   3.7810   46.396   5.3665   42.482   4.4502 3.914009 6.971624 
1 1 1   14   16   33 o   34.456   4.4411   13.508   2.7607   13.439   4.9108   13.539   3.3381   33.322   7.5433   35.590   4.6896 -2.268723 8.882253 
1 1 1   14   16   34 f   29.123   6.0142   0.0000   0.0000  ?   ?    9.8099   3.3836  ?   ?    29.123   6.0142      ?      ? 
1 1 1   14   16   35 o   18.668   7.0281   0.0000   0.0000  ?   ?    3.8531   3.5673  ?   ?    18.668   7.0281      ?      ? 
1 1 1   14   17    0 o  131.256   2.6597  172.556   6.9207  170.446   9.2310  175.264   10.458  130.363   3.5463  132.150   3.9648 0.000000 0.000000 
1 1 1   14   17    1 o  146.648   1.9576  214.693   5.7322  205.894   7.8380  224.812   8.4048  143.428   2.7324  149.869   2.8040 -6.440964 3.915176 
1 1 1   14   17    2 o  213.641   2.4740  457.078   10.571  457.440   14.958  456.716   14.941  213.726   3.4994  213.557   3.4982 0.1691895 4.948052 
1 1 1   14   17    3 o  187.811   2.2644  353.118   8.5049  356.322   12.122  350.012   11.936  188.649   3.2129  186.973   3.1918 1.676239 4.528783 
1 1 1   14   17    4 o  215.710   3.2808  451.696   13.268  426.148   15.962  508.801   23.864  206.243   3.8697  225.176   5.2990 -18.93315 6.561519 
1 1 1   14   17    5 o  146.275   2.1631  215.161   6.2864  223.708   8.5195  204.945   9.3140  149.490   2.8495  143.061   3.2553 6.429199 4.326277 
1 1 1   14   17    6 o   45.620   3.1552   20.657   2.7422   20.192   3.3780   21.557   4.6962   44.892   3.7623   46.348   5.0662 -1.456238 6.310452 
1 1 1   14   17    7 o  108.549   1.9544  114.689   4.0980  106.225   5.0887  130.305   6.9122  103.021   2.4697  114.076   3.0296 -11.05559 3.908757 
1 1 1   14   17    8 o  137.519   2.0592  189.379   5.5846  189.522   7.3144  189.179   8.6477  137.595   2.6579  137.442   3.1460 0.1531525 4.118450 
1 1 1   14   17    9 o   94.504   1.7624   89.421   3.3299   90.405   4.6621   88.396   4.7576   95.037   2.4528   93.972   2.5314 1.064819 3.524792 
1 1 1   14   17   10 o   83.574   1.8085   69.953   3.0139   70.316   4.1126   69.531   4.4295   83.812   2.4535   83.336   2.6576 0.4767075 3.616990 
1 1 1   14   17   11 o  131.784   1.9825  174.467   5.1682  177.852   6.8590  170.022   7.8608  133.282   2.5731  130.287   3.0167 2.995544 3.965051 
1 1 1   14   17   12 o  111.658   2.0527  124.851   4.5828  124.144   6.4002  125.594   6.5650  111.335   2.8743  111.980   2.9313 -0.6451492 4.105376 
1 1 1   14   17   13 o  137.348   1.8860  188.802   5.1793  193.760   7.4328  184.122   7.2210  139.099   2.6717  135.596   2.6627 3.502930 3.772025 
1 1 1   14   17   14 o   64.477   2.1521   42.376   2.7018   45.339   3.5192   38.123   4.2164   67.286   2.6151   61.668   3.4186 5.617893 4.304170 
1 1 1   14   17   15 o  144.962   2.4883  206.605   6.5060  220.333   12.395  201.383   7.6437  148.135   4.1836  141.790   2.6954 6.345123 4.976695 
1 1 1   14   17   16 o  232.077   2.8843  539.800   13.193  547.092   20.540  534.678   17.214  233.329   4.4015  230.826   3.7288 2.503479 5.768637 
1 1 1   14   17   17 o  189.506   2.4266  361.262   9.1624  373.799   12.561  347.005   13.395  193.060   3.2531  185.951   3.6016 7.108566 4.853260 
1 1 1   14   17   18 o  138.553   2.0267  190.681   5.5339  182.841   7.1705  202.228   8.7020  135.085   2.6541  142.020   3.0637 -6.934525 4.053409 
1 1 1   14   17   19 o   46.622   2.7793   22.504   2.4997   25.138   3.2629   18.761   3.8891   50.059   3.2591   43.184   4.5029 6.874863 5.558585 
1 1 1   14   17   20 o   44.177   2.8678   19.650   2.5294   20.963   3.5761   18.334   3.5782   45.665   3.9156   42.689   4.1910 2.975643 5.735515 
1 1 1   14   17   21 o  144.148   1.9529  208.084   5.6256  214.659   8.1613  202.132   7.7651  146.311   2.7890  141.985   2.7345 4.325867 3.905884 
1 1 1   14   17   22 o   97.530   2.0115   94.211   3.8395  101.272   6.1890   89.794   4.8953  100.434   3.0811   94.627   2.5867 5.807205 4.022961 
1 1 1   14   17   23 o  162.381   2.5386  267.889   7.8437  274.158   9.7626  256.472   13.174  165.243   2.9540  159.518   4.1294 5.725037 5.077172 
1 1 1   14   17   24 o  114.696   1.9311  130.282   4.1338  137.083   7.3904  127.185   4.9869  116.766   3.1646  112.627   2.2139 4.139122 3.862159 
1 1 1   14   17   25 o   49.090   2.8516   24.349   2.4970   24.462   4.7679   24.306   2.9311   49.039   4.8614   49.142   2.9823 -0.1028671 5.703249 
1 1 1   14   17   26 o   44.511   3.1489   19.713   2.6712   21.466   4.6092   18.826   3.2777   45.877   5.0234   43.144   3.7985 2.732819 6.297891 
1 1 1   14   17   27 o   49.901   2.7113   24.874   2.3981   26.170   4.6756   24.412   2.7935   50.599   4.6203   49.203   2.8387 1.396114 5.422681 
1 1 1   14   17   28 o   39.112   3.8715   17.321   2.3578   13.964   4.8609   18.353   2.6962   35.669   7.0651   42.554   3.1680 -6.885086 7.742904 
1 1 1   14   17   29 o   31.709   4.2407   10.119   2.4138   13.285   4.5010   8.8405   2.8598   34.701   6.7254   28.717   5.1674 5.983959 8.481362 
1 1 1   14   17   30 o   56.063   2.6542   31.389   2.9313   38.047   4.6601   27.030   3.7706   60.811   3.8316   51.314   3.6740 9.497063 5.308439 
1 1 1   14   17   31 o   57.776   2.5492   33.790   2.8948   37.858   4.6307   31.180   3.7087   60.465   3.8292   55.088   3.3662 5.376423 5.098466 
1 1 1   14   17   32 o   44.173   3.4271   20.161   2.8646   22.822   5.0402   18.892   3.4816   45.870   5.4940   42.475   4.0983 3.394260 6.854242 
1 1 1   14   17   33 o   40.418   5.5726   18.407   3.2063   22.042   8.2746   17.765   3.4780   39.867   10.305   40.969   4.2446 -1.102596 11.14529 
1 1 1   14   17   34 o   44.516   4.2307   0.0000   0.0000  ?   ?    21.184   3.7666  ?   ?    44.516   4.2307      ?      ? 
1 1 1   14   18    0 o   27.495   6.1076   11.001   3.1786   13.147   3.7667   5.6939   5.9243   35.122   5.7608   19.868   10.772 0.000000 0.000000 
1 1 1   14   18    1 o   62.998   2.0567   39.748   2.5900   41.279   3.6630   38.219   3.6626   64.212   2.8523   61.784   2.9640 2.428604 4.113498 
1 1 1   14   18    2 o  299.625   4.6966  887.995   27.728  820.399   35.737  990.234   43.951  285.646   6.2555  313.605   7.0073 -27.95932 9.393250 
1 1 1   14   18    3 o  188.150   2.4589  354.979   9.1430  357.028   12.057  352.205   14.026  188.815   3.1927  187.485   3.7405 1.330048 4.917797 
1 1 1   14   18    4 o  147.503   2.5063  212.983   6.6475  206.889   7.7882  229.337   12.758  143.761   2.7088  151.245   4.2178 -7.484482 5.012664 
1 1 1   14   18    5 o   87.833   1.9320   77.555   3.3487   75.137   5.1302   79.351   4.4203   86.626   2.9611   89.039   2.4822 -2.413338 3.863907 
1 1 1   14   18    6 o  182.400   2.1941  333.085   8.0028  327.092   11.204  339.326   11.435  180.726   3.0998  184.074   3.1060 -3.348099 4.388156 
1 1 1   14   18    7 o  221.636   3.3651  488.375   14.374  510.048   23.985  476.229   17.956  225.337   5.3221  217.934   4.1196 7.403366 6.730250 
1 1 1   14   18    8 o  186.608   2.9913  348.615   10.791  351.841   17.732  346.717   13.600  187.221   4.7356  185.994   3.6560 1.227158 5.982629 
1 1 1   14   18    9 o  148.571   2.1182  221.316   6.2179  222.602   8.1949  219.572   9.5458  149.099   2.7481  148.043   3.2240 1.055481 4.236311 
1 1 1   14   18   10 o  121.759   2.1251  147.073   4.8984  152.878   8.4941  144.180   5.9959  123.511   3.4386  120.007   2.4981 3.504227 4.250261 
1 1 1   14   18   11 o  230.942   2.8329  535.487   12.976  539.124   17.305  530.817   19.612  231.885   3.7314  229.999   4.2634 1.885818 5.665711 
1 1 1   14   18   12 o  100.349   1.9583  101.611   3.8231  104.270   4.9061   97.501   6.1005  102.052   2.4037   98.646   3.0921 3.406067 3.916519 
1 1 1   14   18   13 o  184.614   2.5581  341.728   9.4417  343.545   13.554  340.014   13.160  185.084   3.6616  184.143   3.5732 0.9411316 5.116218 
1 1 1   14   18   14 o  133.230   1.8659  177.802   4.9715  180.566   7.0409  175.054   7.0208  134.264   2.6220  132.196   2.6554 2.068268 3.731816 
1 1 1   14   18   15 o  104.785   1.9600  109.500   4.0553  113.159   6.3012  106.914   5.2984  106.258   2.9651  103.313   2.5643 2.944656 3.920096 
1 1 1   14   18   16 o  191.113   2.8285  364.127   10.092  374.443   17.934  359.346   12.209  192.933   4.6476  189.294   3.2249 3.639114 5.656907 
1 1 1   14   18   17 o   86.471   1.9098   74.881   3.3016   77.685   4.7285   72.214   4.6121   88.050   2.6851   84.891   2.7165 3.158882 3.819581 
1 1 1   14   18   18 o   53.877   2.3224   29.273   2.4869   30.895   3.3952   27.396   3.6529   55.507   3.0584   52.247   3.4958 3.259716 4.644817 
1 1 1   14   18   19 f  102.073   2.2822  104.827   4.4867  105.571   5.6427  103.549   7.3983  102.616   2.7494  101.530   3.6434 1.086082 4.564422 
1 1 1   14   18   20 o   38.872   3.3341   15.833   2.4857   19.604   3.3808   11.396   3.6672   44.162   3.8277   33.581   5.4601 10.58049 6.668162 
1 1 1   14   18   21 o   62.074   2.3176   38.243   2.8445   35.878   3.7073   41.629   4.4355   59.782   3.1007   64.367   3.4455 -4.584808 4.635260 
1 1 1   14   18   22 o   76.261   2.9565   56.059   4.0784   64.672   7.8608   52.887   4.7708   79.978   4.9144   72.544   3.2882 7.433723 5.912970 
1 1 1   14   18   23 o   59.757   2.3631   33.224   2.5260   42.053   5.0503   30.279   2.9171   64.590   3.9095   54.925   2.6555 9.665470 4.726127 
1 1 1   14   18   24 o  190.027   2.9659  365.954   11.149  368.814   14.755  362.149   17.020  191.067   3.8612  188.987   4.5030 2.079712 5.931777 
1 1 1   14   18   25 o  103.690   2.1142  105.314   3.8074  114.161   7.7233  102.473   4.3762  106.327   3.6318  101.053   2.1653 5.274071 4.228304 
1 1 1   14   18   26 o   46.017   2.9696   19.112   2.5601   29.458   4.7485   14.872   3.0398   53.764   4.4160   38.270   3.9715 15.49443 5.939216 
1 1 1   14   18   27 o   18.017   4.8452   2.3665   2.1843   3.4856   4.2439   1.9632   2.5476   20.304   7.6602   15.731   5.9350 4.573269 9.690405 
1 1 1   14   18   28 o   36.409   5.8837   16.816   2.5095   11.638   9.1251   17.240   2.6101   31.620   11.333   41.198   3.1678 -9.578066 11.76743 
1 1 1   14   18   29 o   48.436   2.8109   22.777   2.5510   28.218   4.6638   20.454   3.0473   52.137   4.4726   44.735   3.4060 7.401867 5.621808 
1 1 1   14   18   30 o   14.632   4.5664  -0.4121   2.6137  -1.8589   4.2342   0.4785   3.3221   14.446   6.5848   14.818   6.3283 -0.3729210 9.132766 
1 1 1   14   18   31 o   19.862   5.9147   2.2551   2.9870   4.5255   7.8718   1.8732   3.2285   23.473   9.8699   16.252   6.5209 7.220304 11.82949 
1 1 1   14   18   32 o   16.733   5.1290   1.5783   2.5910  -5.5697   7.8014   2.4645   2.7469   17.196   8.2058   16.270   6.1556 0.9264946 10.25796 
1 1 1   14   18   33 o   19.012   7.0859   0.0000   0.0000  ?   ?    3.8716   3.6083  ?   ?    19.012   7.0859      ?      ? 
1 1 1   14   18   34 o   19.237   6.8805   0.0000   0.0000  ?   ?    4.2991   3.3619  ?   ?    19.237   6.8805      ?      ? 
1 1 1   14   19    0 o   63.163   4.7229   37.354   5.3076   51.080   10.468   32.604   6.1578   70.106   7.6239   56.221   5.5765 0.000000 0.000000 
1 1 1   14   19    1 o   98.699   1.7685   96.277   3.4672   86.965   4.5896  108.656   5.2917   93.212   2.4619  104.187   2.5395 -10.97485 3.536948 
1 1 1   14   19    2 f  169.124   2.9590  270.879   9.4705  241.414   11.410  336.120   16.979  155.214   3.6757  183.033   4.6382 -27.81931 5.918068 
1 1 1   14   19    3 o  166.958   2.7735  280.399   9.1248  273.530   14.078  285.375   11.983  165.152   4.2622  168.764   3.5501 -3.611191 5.546996 
1 1 1   14   19    4 o   88.892   1.9436   77.539   3.4135   69.440   4.4267   89.419   5.3614   83.283   2.6576   94.500   2.8367 -11.21699 3.887127 
1 1 1   14   19    5 o   94.211   1.7307   88.832   3.2602   89.508   4.6670   88.188   4.5564   94.561   2.4677   93.862   2.4272 0.6984329 3.461320 
1 1 1   14   19    6 o  112.303   1.7568  126.260   3.9452  125.945   5.6302  126.565   5.5298  112.164   2.5098  112.442   2.4590 -0.2784195 3.513620 
1 1 1   14   19    7 o  107.243   1.7266  114.915   3.6997  109.943   5.0989  120.444   5.3764  104.798   2.4327  109.688   2.4508 -4.889824 3.453201 
1 1 1   14   19    8 o  175.771   2.7144  311.813   8.8661  304.253   15.690  315.360   10.746  174.107   4.5058  177.436   3.0282 -3.328934 5.428867 
1 1 1   14   19    9 o  164.217   2.4015  270.236   7.8865  264.880   11.105  275.686   11.202  162.574   3.4153  165.860   3.3770 -3.286835 4.802967 
1 1 1   14   19   10 o  129.793   2.3956  168.602   6.0658  167.726   7.7560  169.982   9.7338  129.392   2.9971  130.195   3.7382 -0.8022308 4.791271 
1 1 1   14   19   11 o   63.011   2.0189   40.287   2.4991   48.668   3.5201   31.770   3.5485   69.716   2.5246   56.306   3.1511 13.40938 4.037699 
1 1 1   14   19   12 o  177.249   3.4371  315.000   12.184  315.000   12.184  ?   ?   177.249   3.4371  ?   ?       ?      ? 
1 1 1   14   19   13 o  131.792   1.9695  173.166   5.1118  169.261   6.6367  178.860   8.0151  129.995   2.5527  133.589   2.9999 -3.594177 3.938996 
1 1 1   14   19   14 o   35.434   3.3905   12.449   2.3854   10.863   3.1666   14.530   3.6271   32.861   4.8182   38.008   4.7715 -5.146584 6.781006 
1 1 1   14   19   15 o   84.218   2.2213   70.972   3.6351   71.755   5.8990   70.492   4.6156   84.565   3.4879   83.871   2.7516 0.6940231 4.442563 
1 1 1   14   19   16 o   44.560   2.8053   20.041   2.4815   20.882   3.3558   19.026   3.6861   45.611   3.6788   43.509   4.2361 2.101532 5.610507 
1 1 1   14   19   17 o   94.509   2.0824   90.101   3.8600   86.611   6.0214   92.535   5.0292   92.920   3.2401   96.097   2.6167 -3.177628 4.164807 
1 1 1   14   19   18 o  127.106   1.8552  161.930   4.7160  161.061   6.6331  162.819   6.7064  126.762   2.6164  127.450   2.6310 -0.6882172 3.710467 
1 1 1   14   19   19 f   90.106   1.8629   81.046   3.3426   84.909   5.0092   77.946   4.4879   92.026   2.7216   88.186   2.5445 3.839600 3.725844 
1 1 1   14   19   20 o   99.740   1.9180   99.511   3.7961   97.768   5.0416  101.794   5.7685   98.750   2.5527  100.729   2.8634 -1.978722 3.836060 
1 1 1   14   19   21 o   81.691   2.0615   65.608   3.1249   70.690   5.6783   63.399   3.7427   83.859   3.3856   79.524   2.3532 4.335495 4.123088 
1 1 1   14   19   22 o  139.193   2.4611  188.796   5.6581  205.997   12.359  184.235   6.3642  142.844   4.3261  135.542   2.3477 7.302017 4.922103 
1 1 1   14   19   23 o   42.566   3.2382   17.821   2.4949   19.642   4.7542   17.129   2.9308   43.910   5.4135   41.221   3.5550 2.688976 6.476463 
1 1 1   14   19   24 f  109.698   2.2311  123.470   4.5672  114.739   7.9081  127.839   5.5945  106.583   3.7098  112.813   2.4795 -6.230240 4.462156 
1 1 1   14   19   25 o   47.674   2.8404   22.787   2.4562   23.721   4.6019   22.414   2.9045   48.207   4.7730   47.140   3.0807 1.066574 5.680879 
1 1 1   14   19   26 o   50.195   2.7398   25.150   2.6143   27.108   4.5251   24.169   3.2029   51.518   4.3918   48.872   3.2768 2.646290 5.479534 
1 1 1   14   19   27 o   47.974   3.1353   24.522   2.8923   19.392   4.4213   28.360   3.8240   43.206   5.1166   52.743   3.6251 -9.537487 6.270670 
1 1 1   14   19   28 o   26.342   5.0809   8.2716   2.5301   4.9472   5.9450   9.0070   2.7960   23.244   8.9840   29.439   4.7487 -6.194904 10.16186 
1 1 1   14   19   29 o   36.663   3.5212   14.003   2.4137   14.462   4.2605   13.787   2.9291   36.790   5.7902   36.536   4.0085 0.2542686 7.042341 
1 1 1   14   19   30 o   33.916   5.0776   13.176   2.6418   13.060   6.3249   13.200   2.9076   32.222   9.2984   35.609   4.0827 -3.386532 10.15523 
1 1 1   14   19   31 o   49.813   3.7989   0.0000   0.0000  ?   ?    25.856   3.7847  ?   ?    49.813   3.7989      ?      ? 
1 1 1   14   19   32 o   42.674   5.5420   20.269   2.8265   24.325   8.7990   19.802   2.9847   41.669   10.544   43.680   3.4165 -2.010986 11.08393 
1 1 1   14   19   33 o   27.483   6.1494   9.5567   3.0875   10.340   8.9077   9.4498   3.2916   26.510   10.751   28.457   5.9738 -1.947214 12.29878 
1 1 1   14   20    0 f  109.070   2.5265  119.473   5.4196  119.450   7.0924  119.504   8.4021  109.097   3.2569  109.042   3.8633 0.000000 0.000000 
1 1 1   14   20    1 o  143.444   2.2344  205.411   6.3706  200.053   8.4985  212.284   9.6250  141.328   3.0066  145.560   3.3062 -4.231903 4.468878 
1 1 1   14   20    2 o  143.909   2.6062  209.136   7.4450  188.465   10.832  227.644   10.250  137.093   3.9506  150.725   3.4002 -13.63156 5.212361 
1 1 1   14   20    3 o   54.400   2.2018   29.578   2.3856   30.352   3.5590   28.947   3.2146   55.041   3.2331   53.759   2.9898 1.282185 4.403591 
1 1 1   14   20    4 o  148.934   2.2999  222.468   6.8421  216.494   9.8416  228.056   9.5189  146.989   3.3477  150.880   3.1545 -3.891159 4.599788 
1 1 1   14   20    5 o  238.784   3.9258  571.705   18.713  547.104   25.527  600.287   27.514  233.266   5.4716  244.302   5.6312 -11.03564 7.851668 
1 1 1   14   20    6 o  124.674   1.9897  156.004   4.8815  153.735   7.5881  157.605   6.3760  123.882   3.0626  125.466   2.5409 -1.583702 3.979461 
1 1 1   14   20    7 o   76.060   1.8570   57.926   2.8248   58.338   4.0057   57.518   3.9840   76.329   2.6240   75.790   2.6283 0.5388718 3.713949 
1 1 1   14   20    8 o   74.135   2.1552   54.803   3.0522   55.938   5.1700   54.196   3.7816   74.701   3.4605   73.569   2.5701 1.132477 4.310489 
1 1 1   14   20    9 o  153.331   2.2773  235.665   6.9796  234.073   10.025  237.163   9.7233  152.822   3.2799  153.839   3.1602 -1.018036 4.554634 
1 1 1   14   20   10 o   83.021   1.9364   69.852   3.1663   74.787   4.2235   63.518   4.7845   86.423   2.4435   79.619   3.0046 6.803802 3.872797 
1 1 1   14   20   11 o  205.916   2.6136  424.122   10.579  418.523   13.707  432.372   16.639  204.301   3.3545  207.532   4.0088 -3.231949 5.227191 
1 1 1   14   20   12 o   97.316   2.0339   96.860   3.8188  103.347   4.8989   86.813   6.0967  101.585   2.4112   93.047   3.2761 8.537674 4.067780 
1 1 1   14   20   13 o  144.938   1.9222  210.492   5.5718  212.248   7.8695  208.726   7.8899  145.546   2.7035  144.330   2.7333 1.215729 3.844424 
1 1 1   14   20   14 o   83.608   1.8865   70.252   3.1416   72.822   4.3027   67.319   4.5977   85.259   2.5233   81.957   2.8049 3.301895 3.772906 
1 1 1   14   20   15 o   80.722   2.1215   65.527   3.4094   62.890   5.0071   67.806   4.6553   79.192   3.1614   82.251   2.8299 -3.059868 4.242947 
1 1 1   14   20   16 o   88.882   1.8568   78.444   3.2728   73.978   4.3090   84.533   5.0316   85.928   2.5073   91.837   2.7394 -5.908684 3.713610 
1 1 1   14   20   17 o   65.370   2.0845   41.902   2.6850   37.595   3.4544   48.475   4.2676   61.230   2.8208   69.511   3.0698 -8.280289 4.169000 
1 1 1   14   20   18 o  110.828   1.9033  123.313   4.2129  117.520   6.0141  128.894   5.9033  108.259   2.7776  113.396   2.6030 -5.136528 3.806638 
1 1 1   14   20   19 o   75.726   2.9537   55.769   4.2412   63.895   7.4753   51.912   5.1505   79.586   4.6964   71.866   3.5834 7.719284 5.907324 
1 1 1   14   20   20 o   56.965   2.5933   31.525   2.7036   35.436   5.0808   29.980   3.1933   59.281   4.2853   54.648   2.9217 4.632927 5.186539 
1 1 1   14   20   21 o   44.161   3.3355   19.212   2.7364   21.096   4.9785   18.396   3.2755   45.589   5.4602   42.733   3.8325 2.856133 6.670997 
1 1 1   14   20   22 o   71.172   2.2333   52.569   3.0768   42.114   4.6624   60.636   4.0952   64.639   3.6065   77.704   2.6351 -13.06533 4.466588 
1 1 1   14   20   23 o   76.289   2.1386   58.429   2.9824   58.981   5.4790   58.196   3.5553   76.442   3.5838   76.135   2.3348 0.3065567 4.277253 
1 1 1   14   20   24 o   83.263   2.2016   65.315   3.1121   78.771   6.6827   61.589   3.5167   88.215   3.7877   78.310   2.2454 9.904533 4.403251 
1 1 1   14   20   25 o   30.766   4.3401   9.7633   2.4882   11.672   4.2235   8.7488   3.0792   32.869   6.6571   28.662   5.5704 4.206966 8.680181 
1 1 1   14   20   26 o   78.552   2.0029   59.313   2.8525   69.748   5.4962   55.466   3.3371   82.888   3.3154   74.216   2.2482 8.671242 4.005844 
1 1 1   14   20   27 o   29.456   4.1811   9.9184   2.1620   7.9807   4.0524   10.689   2.5562   26.631   7.3656   32.281   3.9592 -5.650230 8.362280 
1 1 1   14   20   28 f   63.127   4.7633   45.386   3.3435   40.452   10.801   45.909   3.5162   58.945   9.1615   67.308   2.6121 -8.362778 9.526563 
1 1 1   14   20   29 o   32.145   5.0709   11.489   2.3419   12.146   6.3453   11.385   2.5198   31.116   9.4039   33.174   3.7978 -2.058174 10.14178 
1 1 1   14   20   30 o   25.015   6.3053   5.4114   2.6545   11.568   8.6199   4.7664   2.7900   29.471   10.958   20.559   6.2402 8.911779 12.61054 
1 1 1   14   20   31 o   19.937   5.7374   3.0620   2.2750   5.1470   8.0828   2.8827   2.3708   23.284   9.9050   16.589   5.7933 6.694532 11.47480 
1 1 1   14   20   32 o   18.513   5.6723   2.4664   2.6960   0.3758   9.0931   2.6678   2.8229   20.543   9.4751   16.482   6.2389 4.060703 11.34468 
1 1 1   14   20   33 o   22.744   6.3375   5.7923   3.2132   9.0036   9.3809   5.3655   3.4201   24.657   10.585   20.831   6.9720 3.825867 12.67510 
1 1 1   14   21    0 o  149.392   4.0774   0.0000   0.0000  ?   ?   224.027   12.163  ?   ?   149.392   4.0774 0.000000 0.000000 
1 1 1   14   21    1 o   69.288   2.6829   45.387   3.2140   42.904   3.6637   53.682   6.6954   65.453   2.7988   73.124   4.5781 -7.671005 5.365833 
1 1 1   14   21    2 o   60.751   2.8780   40.320   3.1940   49.249   4.0993   26.523   5.0955   70.121   2.9231   51.381   4.9586 18.74013 5.756067 
1 1 1   14   21    3 o   88.544   1.7152   78.471   3.0332   78.846   4.4120   78.134   4.1769   88.742   2.4858   88.346   2.3639 0.3965988 3.430381 
1 1 1   14   21    4 o   91.627   1.7443   84.053   3.1963   84.303   4.5521   83.810   4.4891   91.761   2.4804   91.493   2.4532 0.2675705 3.488687 
1 1 1   14   21    5 o   70.653   2.4665   51.244   3.3650   44.855   5.3182   55.510   4.3455   66.865   3.9768   74.440   2.9188 -7.574806 4.932980 
1 1 1   14   21    6 o  179.611   2.7780  317.504   9.7322  297.691   12.299  350.696   15.918  172.307   3.5688  186.914   4.2582 -14.60670 5.555928 
1 1 1   14   21    7 o  109.917   2.0180  121.151   4.4201  119.537   6.5125  122.529   6.0187  109.229   2.9811  110.605   2.7208 -1.375832 4.036051 
1 1 1   14   21    8 o  183.454   2.9282  332.677   10.167  353.716   17.725  322.361   12.412  187.604   4.7241  179.303   3.4611 8.300827 5.856327 
1 1 1   14   21    9 o   53.780   2.6268   28.797   2.8140   31.651   4.2153   26.503   3.7795   56.163   3.7527   51.396   3.6768 4.766994 5.253679 
1 1 1   14   21   10 o  128.061   2.0156  163.684   5.0787  167.898   7.9750  160.809   6.5870  129.420   3.0811  126.702   2.5994 2.718071 4.031117 
1 1 1   14   21   11 o  106.741   1.8768  114.167   3.9614  114.288   5.2258  114.004   6.0738  106.822   2.4460  106.660   2.8473 0.1619492 3.753673 
1 1 1   14   21   12 o  200.135   2.9453  402.143   10.984  401.553   13.303  403.406   19.469  200.079   3.3245  200.190   4.8627 -0.1106415 5.890562 
1 1 1   14   21   13 o   91.196   2.0202   83.544   3.5440   84.045   4.4482   82.672   5.8643   91.600   2.4280   90.791   3.2295 0.8089600 4.040446 
1 1 1   14   21   14 o   75.420   1.9594   57.361   2.9365   61.526   4.0327   52.659   4.2844   78.364   2.5730   72.476   2.9557 5.888390 3.918780 
1 1 1   14   21   15 o   77.957   2.2378   60.770   3.4607   62.467   5.2708   59.484   4.5881   78.896   3.3404   77.017   2.9786 1.878799 4.475509 
1 1 1   14   21   16 o  107.960   1.8511  116.938   3.9932  121.382   5.6112  112.377   5.6840  110.047   2.5495  105.873   2.6844 4.173546 3.702100 
1 1 1   14   21   17 o   58.687   2.3119   34.589   2.6947   34.722   3.6085   34.423   4.0518   58.827   3.0670   58.547   3.4603 0.2804108 4.623896 
1 1 1   14   21   18 o   83.997   2.3757   68.620   3.7194   77.073   6.7609   64.952   4.4540   87.526   3.8622   80.467   2.7676 7.058838 4.751467 
1 1 1   14   21   19 o   44.268   3.3247   18.871   2.8087   22.877   4.9242   16.939   3.4194   47.541   5.1790   40.995   4.1706 6.545486 6.649468 
1 1 1   14   21   20 o   56.391   2.5592   30.694   2.6522   35.348   4.9718   28.843   3.1356   59.191   4.1998   53.590   2.9256 5.601563 5.118303 
1 1 1   14   21   21 o   83.672   2.1991   70.550   3.4472   70.037   6.0319   70.799   4.2008   83.360   3.6180   83.984   2.5010 -0.6243134 4.398277 
1 1 1   14   21   22 o   18.364   5.0329   2.4260   2.5532   1.0490   4.6245   3.0297   3.0622   18.329   7.6276   18.398   6.5680 -0.6919861E-01 10.06574 
1 1 1   14   21   23 o   39.270   3.9583   16.663   2.4483   14.922   5.1514   17.171   2.7827   37.294   7.1620   41.246   3.3733 -3.951904 7.916686 
1 1 1   14   21   24 o   84.586   2.2327   74.635   3.2593   67.568   6.3703   77.141   3.7934   81.555   3.9055   87.616   2.1647 -6.061554 4.465323 
1 1 1   14   21   25 o   38.183   3.9686   14.614   2.9614   17.943   4.8634   12.653   3.7334   41.439   5.8681   34.927   5.3445 6.512127 7.937181 
1 1 1   14   21   26 o   18.984   5.2835   2.9201   2.4241   0.3621   6.4021   3.3482   2.6191   19.810   8.6276   18.158   6.1012 1.652103 10.56698 
1 1 1   14   21   27 o   21.309   5.2568   3.7785   2.0920   6.8392   5.5658   3.2749   2.2576   24.979   8.8611   17.638   5.6583 7.341007 10.51361 
1 1 1   14   21   28 o   32.345   5.2487   11.431   2.4255   12.700   6.7594   11.244   2.5986   31.743   9.7285   32.948   3.9435 -1.204594 10.49740 
1 1 1   14   21   29 o   32.775   5.0706   14.289   2.3911   9.1701   6.4761   15.097   2.5728   27.244   9.5690   38.306   3.3583 -11.06235 10.14119 
1 1 1   14   21   30 f   30.271   5.6761   12.249   2.7972   8.0892   8.5816   12.744   2.9588   25.813   10.523   34.729   4.2598 -8.916172 11.35217 
1 1 1   14   21   31 o   16.786   5.4660  -0.2571   2.9422   0.6778   8.0572  -0.4009   3.1604   20.275   9.1988   13.297   5.9070 6.977471 10.93207 
1 1 1   14   21   32 o   26.404   6.0704   8.5209   2.7628   9.4512   9.4448   8.4338   2.8892   25.714   10.812   27.094   5.5232 -1.380604 12.14073 
1 1 1   14   22    0 o  188.187   3.2136  355.262   12.043  352.098   16.375  358.989   17.775  187.300   4.3766  189.074   4.7069 0.000000 0.000000 
1 1 1   14   22    1 o  283.568   4.0117  812.933   22.652  882.190   31.635  740.056   32.451  296.123   5.3415  271.013   5.9870 25.11053 8.023417 
1 1 1   14   22    2 o  201.555   4.0087  407.635   16.159  407.635   16.159  ?   ?   201.555   4.0087  ?   ?       ?      ? 
1 1 1   14   22    3 o  232.420   4.3413  542.381   20.180  542.381   20.180  ?   ?   232.420   4.3413  ?   ?       ?      ? 
1 1 1   14   22    4 o  143.815   2.3326  206.849   6.6937  227.715   9.7009  187.887   9.2479  150.730   3.2180  136.900   3.3776 13.83049 4.665133 
1 1 1   14   22    5 o  142.910   2.4522  205.393   6.9527  209.854   9.3207  199.797   10.439  144.691   3.2209  141.128   3.6985 3.563004 4.904399 
1 1 1   14   22    6 o  178.805   2.6973  320.568   9.6247  350.756   13.834  292.246   13.399  186.975   3.6994  170.634   3.9264 16.34151 5.394602 
1 1 1   14   22    7 o   79.919   1.9881   62.744   3.1197   70.407   5.0108   57.894   3.9866   83.815   2.9892   76.022   2.6220 7.792542 3.976214 
1 1 1   14   22    8 o  104.757   2.5573  110.169   4.5680  109.983   9.3397  110.227   5.2372  104.608   4.4641  104.906   2.4962 -0.2977524 5.114598 
1 1 1   14   22    9 o  137.240   2.2605  188.770   6.2026  185.690   8.6365  192.051   8.9138  136.087   3.1731  138.393   3.2205 -2.305954 4.521072 
1 1 1   14   22   10 o   94.486   2.1115   89.945   3.9547   85.774   5.9239   93.298   5.3117   92.482   3.2027   96.489   2.7525 -4.007248 4.223001 
1 1 1   14   22   11 o   90.414   1.7970   82.117   3.2395   85.629   4.4733   78.243   4.6977   92.460   2.4191   88.367   2.6580 4.092712 3.594032 
1 1 1   14   22   12 o  171.635   2.7674  299.051   9.2995  313.269   12.150  278.941   14.450  176.698   3.4381  166.572   4.3375 10.12646 5.534811 
1 1 1   14   22   13 o   99.821   1.8222   99.185   3.6103   94.835   4.7768  104.979   5.5135   97.295   2.4548  102.347   2.6935 -5.052315 3.644329 
1 1 1   14   22   14 o  107.040   2.0777  115.066   4.4377  117.529   6.1114  112.319   6.4544  108.265   2.8224  105.815   3.0499 2.450600 4.155448 
1 1 1   14   22   15 o   58.717   4.1080   36.917   3.7907   31.595   8.3013   38.319   4.2609   55.661   7.4570   61.772   3.4489 -6.110352 8.215921 
1 1 1   14   22   16 o  149.986   2.4784   0.0000   0.0000  ?   ?   225.461   7.4345  ?   ?   149.986   2.4784      ?      ? 
1 1 1   14   22   17 o  130.071   2.0231  170.111   4.9641  168.749   8.5697  170.799   6.0898  129.603   3.3061  130.539   2.3326 -0.9360809 4.046165 
1 1 1   14   22   18 o  101.223   2.2107  104.631   3.9646   99.197   7.5472  106.702   4.6592   99.270   3.8014  103.176   2.2579 -3.906700 4.421355 
1 1 1   14   22   19 o   87.806   2.3710   77.600   4.1602   75.831   5.9641   79.277   5.8058   86.818   3.4348   88.794   3.2693 -1.975632 4.741944 
1 1 1   14   22   20 o   49.495   2.9693   24.935   2.7389   24.280   4.8131   25.249   3.3307   48.912   4.9201   50.078   3.3255 -1.165585 5.938574 
1 1 1   14   22   21 o  123.442   1.9821  155.683   4.6571  145.029   7.7569  161.688   5.8234  119.971   3.2328  126.913   2.2942 -6.941467 3.964180 
1 1 1   14   22   22 o   35.489   4.1773   13.787   2.5251   11.826   4.7482   14.560   2.9817   33.058   7.3717   37.919   3.9317 -4.861568 8.354633 
1 1 1   14   22   23 o   82.182   2.3613   70.736   3.2601   63.788   6.6173   72.963   3.7463   79.158   4.1798   85.207   2.1984 -6.048798 4.722686 
1 1 1   14   22   24 o   67.019   3.1453   47.112   2.9466   44.471   7.6345   47.575   3.1941   65.297   5.8459   68.741   2.3233 -3.444328 6.290688 
1 1 1   14   22   25 o   25.440   5.3836   6.7084   2.2367   6.8816   6.5513   6.6856   2.3796   25.894   9.5683   24.987   4.9376 0.9070873 10.76717 
1 1 1   14   22   26 o   36.170   5.1415   16.659   2.5553   11.529   6.6969   17.533   2.7644   30.899   9.7270   41.441   3.3354 -10.54152 10.28293 
1 1 1   14   22   27 o   24.001   5.3994   7.4063   2.6550  -6.4714   10.142   8.4274   2.7510   20.135   9.5036   27.867   5.1279 -7.731968 10.79874 
1 1 1   14   22   28 o   35.392   5.6074   17.442   2.5285   10.372   8.3514   18.156   2.6531   28.693   10.763   42.092   3.1515 -13.39879 11.21487 
1 1 1   14   22   29 o   30.428   6.2638   8.1070   2.6711   18.602   8.8246   7.0485   2.8025   35.924   11.137   24.933   5.7359 10.99069 12.52768 
1 1 1   14   22   30 o   25.057   6.1338   7.5214   3.0950   6.4777   8.9397   7.6635   3.2990   24.572   10.434   25.542   6.4522 -0.9697227 12.26766 
1 1 1   14   22   31 o   17.509   5.2168   2.5058   2.6831  -6.4586   8.5624   3.4820   2.8255   17.218   8.3067   17.800   6.3136 -0.5821266 10.43368 
1 1 1   14   23    0 o   31.296   9.3766   13.538   5.5074   14.791   10.769   13.094   6.4090   31.279   15.023   31.314   11.225 0.000000 0.000000 
1 1 1   14   23    1 o   63.014   1.9166   39.750   2.4109   40.256   3.5300   39.307   3.3006   63.386   2.7845   62.641   2.6345 0.7448311 3.833285 
1 1 1   14   23    2 o  136.663   2.0879  186.548   5.6945  196.631   8.3949  177.954   7.7502  140.067   2.9967  133.258   2.9080 6.809433 4.175728 
1 1 1   14   23    3 o   76.777   2.5384   60.549   3.7732   65.968   4.9027   52.676   5.9095   81.128   3.0216   72.427   4.0796 8.701050 5.076756 
1 1 1   14   23    4 o  142.873   2.2185  202.906   6.2947  218.752   9.6094  190.995   8.3309  147.705   3.2529  138.042   3.0175 9.662949 4.436975 
1 1 1   14   23    5 o  201.915   3.0189  407.360   12.132  468.834   17.828  354.347   16.556  216.055   4.1258  187.774   4.4084 28.28079 6.037900 
1 1 1   14   23    6 o  148.425   2.3455  220.776   6.9592  230.283   9.9833  211.789   9.7062  151.534   3.2941  145.316   3.3397 6.217911 4.690902 
1 1 1   14   23    7 o   79.364   3.1012   65.716   4.4533   69.385   5.3580   57.520   8.0091   83.179   3.2208   75.550   5.3005 7.628517 6.202338 
1 1 1   14   23    8 o  129.585   2.6920  153.188   6.4857  130.103   7.6510  212.139   12.226  113.882   3.3592  145.288   4.2076 -31.40620 5.384058 
1 1 1   14   23    9 o  104.971   2.4468  109.995   5.0313  107.838   6.4616  113.316   8.0186  103.704   3.1154  106.238   3.7739 -2.534027 4.893651 
1 1 1   14   23   10 o  101.785   2.0017   99.983   3.8858  116.486   6.7838   91.924   4.7405  107.777   3.1471   95.794   2.4743 11.98360 4.003364 
1 1 1   14   23   11 o  149.659   2.3898  224.750   7.1530  223.751   10.143  225.739   10.089  149.325   3.3962  149.992   3.3632 -0.6671448 4.779674 
1 1 1   14   23   12 o   87.432   2.3260   76.617   4.0645   79.490   5.8814   73.990   5.6234   88.998   3.3042   85.867   3.2745 3.131477 4.651916 
1 1 1   14   23   13 o   22.744   5.0118   5.0199   2.3496   5.7226   4.3978   4.7392   2.7795   24.102   7.9060   21.385   6.1617 2.716305 10.02357 
1 1 1   14   23   14 o  116.584   2.0713  134.982   4.6042  140.755   7.8700  131.978   5.6771  118.409   3.3232  114.758   2.4735 3.651619 4.142692 
1 1 1   14   23   15 o  116.280   2.4723   0.0000   0.0000  ?   ?   135.531   5.7497  ?   ?   116.280   2.4723      ?      ? 
1 1 1   14   23   16 f   83.391   2.1483   71.415   3.2765   65.820   5.8733   73.943   3.9479   80.893   3.6303   85.889   2.2982 -4.996658 4.296625 
1 1 1   14   23   17 o   35.947   3.9762   13.333   2.4893   13.279   4.6909   13.354   2.9370   35.490   6.8533   36.404   4.0338 -0.9146271 7.952366 
1 1 1   14   23   18 o   55.041   2.8939   30.034   2.7127   31.580   5.6215   29.565   3.0971   55.824   5.0350   54.257   2.8541 1.566784 5.787713 
1 1 1   14   23   19 o   39.217   3.6030   14.989   2.5353   17.132   4.9386   14.223   2.9543   40.910   6.0359   37.525   3.9364 3.385448 7.206100 
1 1 1   14   23   20 o   19.204   5.2517   2.7316   2.5936   1.6729   5.3593   3.0554   2.9637   20.099   8.2747   18.309   6.4690 1.789644 10.50332 
1 1 1   14   23   21 o   41.014   4.7466   16.230   2.5639   19.922   7.2737   15.706   2.7398   42.593   8.8347   39.435   3.4738 3.158768 9.493155 
1 1 1   14   23   22 o   43.466   5.1412   13.971   2.2920   29.268   9.5855   13.043   2.3605   51.017   9.7432   35.916   3.2862 15.10173 10.28244 
1 1 1   14   23   23 o   42.666   4.8226   20.273   2.2682   18.570   7.3252   20.453   2.3854   40.304   9.2743   45.029   2.6487 -4.724899 9.645105 
1 1 1   14   23   24 o   31.285   3.5873   0.0000   0.0000  ?   ?    9.9852   2.2446  ?   ?    31.285   3.5873      ?      ? 
1 1 1   14   23   25 o   25.442   5.0437   7.8198   2.2838   3.5946   6.4891   8.4171   2.4399   22.347   9.1366   28.537   4.2750 -6.190161 10.08730 
1 1 1   14   23   26 o   66.680   3.2018   45.925   3.6360   47.208   7.4458   45.523   4.1666   66.566   5.5928   66.795   3.1189 -0.2294235 6.403682 
1 1 1   14   23   27 o   37.962   6.1147   14.439   2.8506   21.703   9.6687   13.748   2.9833   39.591   11.520   36.333   4.1054 3.257931 12.22950 
1 1 1   14   23   28 o   47.582   5.1754   22.648   2.5952   30.976   9.3681   21.955   2.7009   48.864   9.9314   46.301   2.9167 2.562588 10.35078 
1 1 1   14   23   29 o   29.626   5.5819   11.846   2.5171   7.2003   8.8118   12.259   2.6266   25.046   10.483   34.205   3.8394 -9.158871 11.16372 
1 1 1   14   23   30 o   16.238   5.1992   1.1494   2.1157  -1.7879   8.4729   1.3448   2.1849   18.992   8.8968   13.484   5.3827 5.508611 10.39839 
1 1 1   14   23   31 o   36.186   6.0065   21.009   4.0300   12.278   9.3489   23.002   4.4663   26.825   10.967   45.548   4.9029 -18.72289 12.01303 
1 1 1   14   24    0 o   25.108   6.8024   5.7704   2.5858   4.2319   2.8072   14.385   6.6427   17.009   7.7068   33.207   11.212 0.000000 0.000000 
1 1 1   14   24    1 o  116.477   2.1413  134.264   4.7654  130.296   5.8811  141.851   8.1317  114.043   2.5785  118.910   3.4193 -4.867233 4.282521 
1 1 1   14   24    2 o  131.425   2.3423  172.397   6.1170  166.182   8.1375  180.470   9.2751  128.733   3.1606  134.117   3.4578 -5.383636 4.684647 
1 1 1   14   24    3 o  146.108   2.2322  211.839   6.4569  229.235   10.007  199.430   8.4518  151.174   3.3097  141.042   2.9962 10.13106 4.464434 
1 1 1   14   24    4 o   92.295   2.3145   85.065   4.1969   83.492   5.4249   87.411   6.6238   91.260   2.9722   93.329   3.5486 -2.068336 4.628901 
1 1 1   14   24    5 f  126.551   2.6476  160.943   6.3574  161.293   7.8428  160.273   10.856  126.831   3.0919  126.271   4.2987 0.5593567 5.295104 
1 1 1   14   24    6 o   88.159   2.3872   77.876   4.1897   77.031   5.6461   78.911   6.2499   87.640   3.2212   88.677   3.5240 -1.037590 4.774354 
1 1 1   14   24    7 o  125.237   2.2790  157.291   5.7072  156.780   7.9823  157.826   8.1631  125.032   3.1921  125.441   3.2537 -0.4095993 4.558097 
1 1 1   14   24    8 o  145.521   3.0008  213.401   8.6908  206.997   12.832  218.827   11.812  143.457   4.4726  147.584   4.0018 -4.127472 6.001524 
1 1 1   14   24    9 f  196.390   3.0736  386.535   11.822  381.146   15.196  394.796   18.814  194.773   3.9011  198.007   4.7508 -3.233902 6.147217 
1 1 1   14   24   10 o   95.776   2.3588   92.074   4.5174   94.577   6.4054   89.598   6.3718   97.075   3.2992   94.477   3.3721 2.597435 4.717633 
1 1 1   14   24   11 o  195.156   2.7531  382.379   10.733  393.191   15.641  372.759   14.755  197.743   3.9550  192.569   3.8310 5.173767 5.506217 
1 1 1   14   24   12 f   58.817   2.3293   30.849   2.3042   42.188   5.1428   28.002   2.5773   64.772   3.9699   52.861   2.4378 11.91129 4.658671 
1 1 1   14   24   13 o   64.343   2.9009   41.971   3.7002   38.701   5.4726   44.724   5.0221   61.985   4.4144   66.700   3.7647 -4.714558 5.801762 
1 1 1   14   24   14 o   56.781   2.6872   31.710   2.6524   33.922   5.3571   30.991   3.0529   57.980   4.6197   55.581   2.7463 2.399525 5.374411 
1 1 1   14   24   15 o   77.229   2.2187   59.736   3.1074   60.328   5.7889   59.496   3.6829   77.425   3.7384   77.033   2.3905 0.3917847 4.437344 
1 1 1   14   24   16 o   32.163   4.8327   11.416   2.7042   9.3444   5.3433   12.129   3.1354   29.672   8.5413   34.654   4.5239 -4.981888 9.665359 
1 1 1   14   24   17 o   62.791   2.6404   40.619   2.8604   37.948   5.6449   41.541   3.3179   61.246   4.6084   64.335   2.5786 -3.089367 5.280758 
1 1 1   14   24   18 o   41.328   3.1999   16.242   2.4368   20.154   4.6062   14.721   2.8716   44.477   5.1782   38.179   3.7607 6.297764 6.399758 
1 1 1   14   24   19 o   73.867   3.1184   54.055   3.2014   57.157   8.6247   53.559   3.4477   74.699   5.7730   73.035   2.3603 1.663132 6.236881 
1 1 1   14   24   20 o   69.924   3.2441   52.203   3.2641   46.265   8.0481   53.372   3.5709   66.980   6.0078   72.867   2.4503 -5.887199 6.488299 
1 1 1   14   24   21 o   48.431   3.6813   19.574   2.3781   30.945   7.3295   18.236   2.5141   54.351   6.7427   42.510   2.9571 11.84137 7.362608 
1 1 1   14   24   22 o   21.782   5.1260   5.2675   2.2074  -1.5681   7.2990   5.9556   2.3159   19.969   8.9196   23.595   5.0539 -3.625137 10.25194 
1 1 1   14   24   23 o   36.426   5.0082   14.867   2.4803   14.011   6.6501   15.005   2.6731   34.480   9.3913   38.373   3.4831 -3.893005 10.01644 
1 1 1   14   24   24 o   50.151   3.5505   26.048   2.3268   26.620   6.6137   25.967   2.4857   49.622   6.6642   50.680   2.4524 -1.058659 7.101076 
1 1 1   14   24   25 o   42.279   4.4259   18.330   2.2235   21.091   6.8795   18.008   2.3496   42.457   8.4005   42.100   2.7905 0.3570251 8.851881 
1 1 1   14   24   26 o   34.069   5.0586   12.166   2.3084   14.873   6.6805   11.798   2.4599   34.331   9.4403   33.807   3.6382 0.5233917 10.11712 
1 1 1   14   24   27 o   30.689   6.4846   9.9593   2.9250   14.925   9.8989   9.4842   3.0618   32.123   11.775   29.255   5.4362 2.867651 12.96915 
1 1 1   14   24   28 f   26.291   5.8065   7.2742   2.0960   9.0420   9.1763   7.1769   2.1529   26.500   10.855   26.082   4.1272 0.4181900 11.61306 
1 1 1   14   24   29 o   22.938   6.0929   6.1334   3.1082   4.9507   9.0036   6.2934   3.3117   23.039   10.131   22.836   6.7721 0.2029877 12.18584 
1 1 1   14   24   30 o   33.965   6.0909   16.992   3.6494   12.840   9.3873   17.732   3.9610   27.816   11.136   40.115   4.9370 -12.29935 12.18172 
1 1 1   14   25    0 o   83.221   2.8523   70.236   4.3904   70.823   5.3245   68.988   7.7604   83.916   3.1825   82.526   4.7344 0.000000 0.000000 
1 1 1   14   25    1 o   63.624   2.8066   39.028   3.0717   43.896   6.3767   37.557   3.5051   66.036   4.8282   61.213   2.8631 4.823502 5.613252 
1 1 1   14   25    2 o   65.720   2.1622   42.660   2.7662   46.056   4.5313   40.643   3.4925   67.757   3.3438   63.683   2.7421 4.073475 4.324358 
1 1 1   14   25    3 o  137.074   2.7352  185.686   7.0436  180.172   8.5375  197.439   12.464  134.033   3.1849  140.115   4.4477 -6.082214 5.470430 
1 1 1   14   25    4 o   69.669   2.7590   49.386   3.7295   51.599   4.7919   45.987   5.9397   71.716   3.3409   67.623   4.3918 4.092377 5.518061 
1 1 1   14   25    5 o   53.618   4.0434   28.249   3.7494   27.503   4.3016   30.607   7.6494   52.311   4.1116   54.925   6.9635 -2.614063 8.086748 
1 1 1   14   25    6 o  127.187   2.2820  162.304   5.8046  163.646   8.1909  160.949   8.2272  127.718   3.2066  126.656   3.2479 1.062134 4.564097 
1 1 1   14   25    7 o   98.997   2.5195   98.448   4.8840   98.573   6.2992   98.259   7.7335   99.118   3.1776   98.875   3.9108 0.2429199 5.038973 
1 1 1   14   25    8 o   60.236   4.3876   37.222   4.9963   35.342   8.4785   38.222   6.1842   58.919   7.1951   61.553   5.0235 -2.634247 8.775197 
1 1 1   14   25    9 o   89.258   2.4346   80.103   4.3407   82.848   6.0614   77.213   6.2189   90.841   3.3363   87.675   3.5466 3.166420 4.869162 
1 1 1   14   25   10 o  129.033   2.3170  166.991   5.9734  170.021   8.6757  164.259   8.2368  130.137   3.3333  127.929   3.2193 2.207291 4.634060 
1 1 1   14   25   11 o   75.725   2.6117   57.625   3.9545   59.450   5.6333   55.851   5.5527   76.910   3.6622   74.540   3.7246 2.370560 5.223470 
1 1 1   14   25   12 o   52.429   4.0691   26.727   4.1777   21.955   5.3085   34.493   6.7714   46.539   5.7033   58.319   5.8055 -11.77980 8.138239 
1 1 1   14   25   13 o   72.460   2.7306   52.861   3.9391   52.835   5.8556   52.883   5.3238   72.420   4.0428   72.499   3.6716 -0.7920837E-01 5.461224 
1 1 1   14   25   14 o  109.434   2.3225  119.866   5.0373  124.009   7.7124  116.783   6.6523  111.043   3.4727  107.824   3.0848 3.219116 4.644956 
1 1 1   14   25   15 o   84.397   3.0434   68.338   3.4362   76.882   9.8423   67.152   3.6670   86.955   5.6594   81.838   2.2404 5.116478 6.086720 
1 1 1   14   25   16 o   64.381   3.9164   48.007   2.7873   35.508   8.8436   49.385   2.9369   58.582   7.5481   70.181   2.0924 -11.59945 7.832739 
1 1 1   14   25   17 o   88.468   3.7126   75.807   3.4997   84.793   12.879   75.090   3.6366   90.421   7.1216   86.515   2.1017 3.905754 7.425232 
1 1 1   14   25   18 o   44.687   5.3408   25.831   2.9555   15.279   7.8308   27.584   3.1915   37.035   10.237   52.338   3.0489 -15.30389 10.68153 
1 1 1   14   25   19 o   43.234   4.9615   19.012   2.8478   21.062   7.8162   18.698   3.0580   43.479   9.2637   42.989   3.5568 0.4896278 9.922995 
1 1 1   14   25   20 o   30.374   5.3391   12.109   2.6728   4.1358   7.5059   13.267   2.8602   24.627   9.9171   36.121   3.9593 -11.49420 10.67828 
1 1 1   14   25   21 o   66.973   4.1618   39.961   3.8639   57.571   11.120   37.543   4.1206   73.132   7.6028   60.813   3.3879 12.31911 8.323546 
1 1 1   14   25   22 o   36.411   5.2104   15.715   2.2556   13.049   7.1544   16.009   2.3768   33.092   9.9823   39.730   2.9912 -6.638462 10.42083 
1 1 1   14   25   23 o   31.752   5.0117   11.454   2.1391   10.597   6.2963   11.566   2.2744   29.848   9.4368   33.655   3.3789 -3.807377 10.02343 
1 1 1   14   25   24 f   23.521   4.7020   6.9323   2.0071   1.3746   6.1322   7.5991   2.1240   19.900   8.5513   27.141   3.9129 -7.241449 9.404030 
1 1 1   14   25   25 o   19.440   5.1590   3.7289   2.2445   0.8483   6.3780   4.1360   2.3978   19.523   8.5560   19.357   5.7670 0.1660748 10.31806 
1 1 1   14   25   26 o   24.971   5.8473   6.7379   2.8951   8.8424   6.6249   6.2411   3.2187   26.700   9.6478   23.242   6.6095 3.457283 11.69466 
1 1 1   14   25   27 o   41.313   4.1585   0.0000   0.0000  ?   ?    18.016   3.4360  ?   ?    41.313   4.1585      ?      ? 
1 1 1   14   25   28 o   24.991   6.5963   6.2953   3.1200   12.131   9.6047   5.6069   3.2989   28.296   11.289   21.686   6.8271 6.610209 13.19258 
1 1 1   14   25   29 o   21.365   6.3739   3.1923   3.0599   10.442   9.4832   2.3498   3.2328   26.331   10.938   16.398   6.5470 9.933357 12.74779 
1 1 1   14   26    0 o   45.129   8.1153   20.865   6.1311   37.946   11.376   13.873   7.2787   58.626   10.712   31.631   12.194 0.000000 0.000000 
1 1 1   14   26    1 o   48.459   3.5249   21.476   3.0084   19.337   3.4375   28.475   6.2185   43.861   3.9186   53.056   5.8603 -9.194771 7.049707 
1 1 1   14   26    2 o  117.598   2.6564  108.049   4.9964   91.260   5.4487  196.767   12.526   95.398   2.8558  139.797   4.4799 -44.39922 5.312738 
1 1 1   14   26    3 o   89.370   3.2823   77.822   5.5980   89.207   9.7305   72.189   6.8440   94.015   5.1750   84.726   4.0389 9.289223 6.564583 
1 1 1   14   26    4 o   79.535   2.6210   64.654   4.0952   72.112   5.5231   55.547   6.1032   84.760   3.2580   74.310   4.1066 10.45079 5.242062 
1 1 1   14   26    5 o   61.566   3.9863   40.763   4.1290   43.178   4.7868   33.744   8.1615   65.554   3.6510   57.578   7.0874 7.976894 7.972534 
1 1 1   14   26    6 o  153.863   3.0702  231.090   9.1663  267.709   15.320  210.670   11.440  162.981   4.6998  144.745   3.9518 18.23688 6.140430 
1 1 1   14   26    7 o   93.736   4.1386   0.0000   0.0000  ?   ?    88.397   7.7587  ?   ?    93.736   4.1386      ?      ? 
1 1 1   14   26    8 o  109.419   3.0344  121.569   6.1060  117.866   10.985  123.225   7.3452  108.055   5.0832  110.783   3.3151 -2.728310 6.068710 
1 1 1   14   26    9 o   96.786   3.2737   94.655   5.6376   94.064   10.784   94.878   6.6133   96.390   5.5939   97.182   3.4025 -0.7921066 6.547398 
1 1 1   14   26   10 o   80.479   4.2877   56.190   4.0580   78.718   14.132   54.166   4.2364   87.493   8.0762   73.465   2.8833 14.02752 8.575435 
1 1 1   14   26   11 o   50.930   6.5396   29.222   3.4963   25.176   12.239   29.582   3.6484   47.610   12.640   54.250   3.3625 -6.640049 13.07917 
1 1 1   14   26   12 o   33.496   6.3620   11.843   3.6414   11.173   8.7273   11.984   4.0068   33.181   11.137   33.811   6.1530 -0.6293335 12.72396 
1 1 1   14   26   13 o   56.368   4.2708   32.009   3.4769   32.903   8.8695   31.847   3.7794   56.467   7.8537   56.269   3.3583 0.1978416 8.541612 
1 1 1   14   26   14 f   54.153   4.3616   25.522   4.1347   39.932   8.8311   21.476   4.6793   62.302   7.0873   46.003   5.0858 16.29877 8.723260 
1 1 1   14   26   15 f   74.506   3.4764   59.251   3.8007   52.327   9.1438   60.697   4.1788   71.303   6.4119   77.709   2.6888 -6.405357 6.952845 
1 1 1   14   26   16 o   45.003   5.9952   17.116   2.3252   27.644   11.299   16.650   2.3760   49.327   11.629   40.678   2.9205 8.648903 11.99048 
1 1 1   14   26   17 o   56.397   5.5351   32.922   2.8145   34.755   11.568   32.806   2.9017   55.667   10.775   57.128   2.5397 -1.461002 11.07012 
1 1 1   14   26   18 o   34.192   5.5718   13.526   2.6204   10.725   7.7410   13.889   2.7848   31.378   10.489   37.007   3.7624 -5.629635 11.14355 
1 1 1   14   26   19 o   39.323   5.3851   21.851   2.3195   10.464   7.7054   22.985   2.4323   30.876   10.465   47.769   2.5459 -16.89255 10.77022 
1 1 1   14   26   20 o   29.855   6.4262   6.0089   2.1117   16.875   9.9500   5.4964   2.1610   37.065   11.878   22.646   4.9093 14.41844 12.85231 
1 1 1   14   26   21 o   48.975   3.9002   22.004   2.3774   29.592   7.6263   21.187   2.5021   52.196   7.3054   45.755   2.7343 6.441654 7.800349 
1 1 1   14   26   22 o   36.363   4.9042   15.271   2.0798   13.749   6.5711   15.440   2.1925   33.723   9.3971   39.003   2.8107 -5.279400 9.808474 
1 1 1   14   26   23 o   38.034   4.8610   16.753   2.6907   15.065   6.3842   17.117   2.9671   35.261   9.0168   40.808   3.6355 -5.546772 9.722071 
1 1 1   14   26   24 o   31.074   5.8254   10.736   3.4100   14.341   6.4155   9.3165   4.0257   33.847   9.2264   28.301   7.1145 5.545918 11.65085 
1 1 1   14   26   25 o   26.521   5.9109   6.0504   3.0237   14.870   6.7993   3.8760   3.3760   33.807   9.6040   19.236   6.8934 14.57085 11.82187 
1 1 1   14   26   26 o   40.840   5.2103   19.835   3.7056   19.446   6.9211   19.991   4.3875   38.728   9.0830   42.951   5.1075 -4.223392 10.42057 
1 1 1   14   26   27 o   30.750   6.8775   0.0000   0.0000  ?   ?    11.320   4.1228  ?   ?    30.750   6.8775      ?      ? 
1 1 1   14   26   28 o   18.877   6.0371   1.2888   3.6971   2.9096   9.4129   0.9932   4.0201   21.851   9.9221   15.904   6.8802 5.946803 12.07411 
1 1 1   14   27    0 o  115.336   4.5158   0.0000   0.0000  ?   ?   134.114   10.382  ?   ?   115.336   4.5158 0.000000 0.000000 
1 1 1   14   27    1 o   70.221   2.9595   52.002   3.8580   57.130   4.7977   42.618   6.4898   75.448   3.1795   64.994   4.9927 10.45479 5.919096 
1 1 1   14   27    2 o  106.639   2.8013  102.908   5.0656  136.739   11.109   94.027   5.6918  116.460   4.7697   96.817   2.9394 19.64244 5.602664 
1 1 1   14   27    3 o  144.766   2.7501  210.132   7.0912  212.045   13.601  209.417   8.3100  145.036   4.6887  144.495   2.8756 0.5419006 5.500276 
1 1 1   14   27    4 o  114.739   2.9229  131.493   6.1132  134.942   11.332  130.078   7.2604  115.644   4.8994  113.834   3.1890 1.809975 5.845870 
1 1 1   14   27    5 o   84.128   3.3794   71.290   5.1673   71.694   9.5740   71.124   6.1381   84.140   5.6894   84.116   3.6486 0.2420807E-01 6.758790 
1 1 1   14   27    6 o  101.419   3.6730  102.054   5.3427  106.854   13.838  101.213   5.7918  102.406   6.7564  100.432   2.8834 1.974083 7.345987 
1 1 1   14   27    7 o   39.559   5.7638   13.643   3.4232   21.218   8.8744   12.319   3.7103   44.235   10.227   34.883   5.3183 9.352421 11.52751 
1 1 1   14   27    8 o   77.227   3.3667   57.486   4.0558   64.778   9.6274   55.913   4.4719   79.830   6.0300   74.623   2.9963 5.206520 6.733395 
1 1 1   14   27    9 o   53.292   4.6363   29.360   3.5109   28.380   8.9892   29.536   3.8138   52.391   8.5789   54.192   3.5188 -1.801426 9.272555 
1 1 1   14   27   10 o   51.256   7.0304   33.807   3.8104   20.859   13.205   34.983   3.9797   43.528   13.650   58.983   3.3736 -15.45443 14.06072 
1 1 1   14   27   11 o   85.797   3.2555   79.614   4.3491   66.156   9.5624   83.124   4.8834   80.593   5.9325   91.000   2.6832 -10.40716 6.511067 
1 1 1   14   27   12 o   84.116   3.3210   72.037   4.5884   70.979   9.8365   72.332   5.1874   83.414   5.8963   84.819   3.0579 -1.405266 6.642038 
1 1 1   14   27   13 o  100.300   2.8742  100.021   4.5986  104.701   10.413   98.887   5.1254  101.389   5.1354   99.210   2.5831 2.179192 5.748447 
1 1 1   14   27   14 o   42.509   6.1012   19.937   4.7810   17.743   8.3189   21.020   5.8422   39.855   10.347   45.164   6.4677 -5.309219 12.20236 
1 1 1   14   27   15 o   69.011   3.4366   50.261   3.6094   45.709   8.3613   51.304   4.0014   66.609   6.2763   71.412   2.8017 -4.802742 6.873266 
1 1 1   14   27   16 o   51.279   5.9525   29.303   3.2823   27.273   10.967   29.502   3.4400   48.496   11.472   54.062   3.1815 -5.565491 11.90503 
1 1 1   14   27   17 o   61.609   3.5253   35.528   2.6913   43.582   8.5499   34.642   2.8355   64.541   6.6236   58.677   2.4161 5.863171 7.050541 
1 1 1   14   27   18 o   23.969   5.0181   6.9924   2.2247  -1.9984   7.7132   7.8082   2.3235   20.293   9.1140   27.645   4.2023 -7.351606 10.03615 
1 1 1   14   27   19 o   45.958   4.9793   25.688   2.4225   19.617   7.7560   26.345   2.5501   40.829   9.6408   51.087   2.4958 -10.25877 9.958640 
1 1 1   14   27   20 o   26.854   4.8792   10.194   2.4790  -1.0527   7.3395   11.642   2.6337   20.013   8.9417   33.695   3.9082 -13.68172 9.758451 
1 1 1   14   27   21 o   20.763   5.8174   2.4696   2.6270   6.9912   7.1080   1.7542   2.8272   25.873   9.8687   15.654   6.1624 10.21872 11.63476 
1 1 1   14   27   22 o   33.810   5.3470   13.340   2.7760   12.490   6.8650   13.506   3.0352   31.568   9.8306   36.052   4.2096 -4.484091 10.69400 
1 1 1   14   27   23 o   31.401   5.4085   11.205   2.6990   11.685   6.7951   11.115   2.9409   30.271   9.8272   32.530   4.5203 -2.258821 10.81698 
1 1 1   14   27   24 o   38.183   5.2826   17.077   3.5367   16.931   6.7007   17.133   4.1639   36.454   9.1876   39.911   5.2165 -3.457054 10.56519 
1 1 1   14   27   25 o   40.534   4.9982   17.617   3.1531   22.235   7.2434   16.537   3.5024   41.633   8.9559   39.435   4.4407 2.197998 9.996453 
1 1 1   14   27   26 o   28.750   5.6301   12.009   3.7871   2.9965   8.1531   14.488   4.2764   21.603   9.5557   35.897   5.9565 -14.29409 11.26020 
1 1 1   14   27   27 o   19.568   6.0251   2.7949   3.0874   3.0234   9.7710   2.7696   3.2541   22.117   10.061   17.020   6.6326 5.097561 12.05021 
1 1 1   14   28    0 o   64.493   5.2103   42.117   4.4865   44.724   12.028   41.695   4.8355   64.850   9.7040   64.135   3.7975 0.000000 0.000000 
1 1 1   14   28    1 o  117.932   2.9213  126.117   6.1960  173.379   12.435  110.508   7.1463  131.014   4.7457  104.850   3.4078 26.16372 5.842503 
1 1 1   14   28    2 o   68.551   4.7736   44.402   4.3055   52.915   12.706   43.297   4.5762   71.482   8.8877   65.621   3.4869 5.860634 9.547181 
1 1 1   14   28    3 f   75.492   3.5122   53.883   4.1736   63.890   9.9034   51.722   4.6023   79.232   6.2496   71.751   3.2072 7.481728 7.024487 
1 1 1   14   28    4 o   51.594   5.2608   29.399   3.9756   25.015   9.0443   30.449   4.4261   48.210   9.7210   54.978   4.0254 -6.768116 10.52151 
1 1 1   14   28    5 f  117.334   2.9886  136.777   6.6892  145.514   11.468  132.272   8.2352  119.999   4.7784  114.669   3.5909 5.330009 5.977207 
1 1 1   14   28    6 o   35.268   6.2618   9.8549   3.4992   20.350   8.9142   7.9431   3.8045   43.188   10.424   27.348   6.9412 15.83971 12.52358 
1 1 1   14   28    7 o   42.255   5.9157   21.282   3.6302   14.973   8.8224   22.567   3.9830   37.212   11.057   47.297   4.2107 -10.08453 11.83147 
1 1 1   14   28    8 o   51.815   5.1465   28.883   3.7066   26.622   9.1825   29.323   4.0514   49.679   9.5839   53.952   3.7546 -4.272861 10.29308 
1 1 1   14   28    9 o   37.827   7.0685   15.751   3.5910   11.894   12.776   16.082   3.7419   35.795   13.335   39.859   4.6939 -4.063904 14.13708 
1 1 1   14   28   10 o   52.659   5.0268   35.654   3.6041   19.648   7.8722   39.899   4.0539   42.359   9.5241   62.959   3.2195 -20.60011 10.05354 
1 1 1   14   28   11 o   49.417   5.0654   24.158   3.8069   28.201   8.9636   23.268   4.2050   50.931   9.1307   47.904   4.3890 3.026394 10.13080 
1 1 1   14   28   12 o   31.372   5.9415   11.561   3.2645   6.0299   8.5519   12.505   3.5320   27.704   10.761   35.040   5.0400 -7.335894 11.88305 
1 1 1   14   28   13 o   85.077   3.1641   77.039   4.1693   67.824   9.3691   79.314   4.6557   81.329   5.7600   88.825   2.6207 -7.496719 6.328211 
1 1 1   14   28   14 o   53.573   4.6388   30.010   4.1059   29.436   8.6709   30.176   4.6617   52.663   8.2324   54.483   4.2781 -1.820236 9.277665 
1 1 1   14   28   15 o   56.039   5.6206   35.540   3.4575   31.551   10.948   35.982   3.6440   52.380   10.819   59.699   3.0520 -7.319767 11.24122 
1 1 1   14   28   16 o   56.325   5.5100   33.903   3.6663   34.665   11.107   33.810   3.8840   54.878   10.495   57.772   3.3614 -2.894314 11.02003 
1 1 1   14   28   17 o   43.554   5.2309   21.452   2.9798   19.596   7.9852   21.752   3.2118   40.856   9.8688   46.251   3.4721 -5.395180 10.46179 
1 1 1   14   28   18 o   24.027   6.1686   3.1975   3.1136   11.926   7.6043   1.4395   3.4127   31.724   10.396   16.329   6.6428 15.39438 12.33715 
1 1 1   14   28   19 o   39.924   6.3040   20.477   3.0502   15.277   10.359   20.971   3.1917   34.554   12.106   45.294   3.5234 -10.74013 12.60803 
1 1 1   14   28   20 o   26.847   6.4685   7.2124   3.7164   11.472   7.4962   5.8242   4.2794   30.624   10.322   23.069   7.7989 7.555464 12.93701 
1 1 1   14   28   21 f   48.338   4.4306   26.370   2.9478   24.489   7.2658   26.740   3.2251   45.554   8.2806   51.121   3.1544 -5.566879 8.861120 
1 1 1   14   28   22 o   24.103   5.1912   7.5291   2.7215   0.7372   6.9433   8.7619   2.9582   20.020   8.8418   28.185   5.4421 -8.164698 10.38236 
1 1 1   14   28   23 o   37.416   5.4048   15.436   3.0978   18.530   7.4283   14.785   3.4084   37.481   9.7995   37.352   4.5625 0.1297493 10.80959 
1 1 1   14   28   24 o   36.606   5.4843   17.945   3.5630   12.410   6.8139   20.028   4.1801   30.066   9.8410   43.145   4.8442 -13.07905 10.96868 
1 1 1   14   28   25 o   36.073   5.2874   14.038   3.0662   19.380   7.0347   12.785   3.4069   37.882   9.3334   34.265   4.9714 3.617241 10.57482 
1 1 1   14   28   26 o   48.602   3.6702   0.0000   0.0000  ?   ?    24.872   3.5676  ?   ?    48.602   3.6702      ?      ? 
1 1 1   14   29    0 o   75.336   4.4153   46.041   4.9573   79.421   13.326   40.680   5.3405   87.463   7.7330   63.209   4.2640 0.000000 0.000000 
1 1 1   14   29    1 o  157.704   2.9833  252.502   9.0929  244.941   14.790  257.096   11.529  155.602   4.7526  159.806   3.6072 -4.204727 5.966506 
1 1 1   14   29    2 f  115.094   2.9970  127.026   6.3344  150.673   11.956  117.798   7.4687  121.988   4.9006  108.200   3.4514 13.78819 5.994013 
1 1 1   14   29    3 o  218.693   3.7106  472.051   15.777  540.635   26.179  432.939   19.770  230.559   5.6774  206.827   4.7793 23.73253 7.421221 
1 1 1   14   29    4 o   90.422   3.4260   84.085   5.6879   79.463   10.183   86.181   6.8573   88.353   5.7627   92.491   3.7070 -4.137726 6.852089 
1 1 1   14   29    5 o   63.568   3.8459   36.212   3.7651   49.180   9.4521   33.767   4.1048   69.230   6.8265   57.906   3.5443 11.32445 7.691824 
1 1 1   14   29    6 o  107.991   2.8341  109.938   4.9512  131.417   11.352  104.892   5.5020  113.788   4.9883  102.194   2.6920 11.59428 5.668279 
1 1 1   14   29    7 o   25.218   6.6820   5.1978   3.6965   5.1085   9.1338   5.2153   4.0424   27.578   11.007   22.859   7.5799 4.718630 13.36406 
1 1 1   14   29    8 o   80.583   3.1923   65.347   4.1140   66.819   9.2243   64.981   4.5964   80.793   5.7086   80.373   2.8595 0.4208069 6.384684 
1 1 1   14   29    9 o   57.483   6.4463   33.428   3.8402   38.189   13.921   33.036   3.9952   57.742   12.411   57.223   3.4909 0.5190887 12.89267 
1 1 1   14   29   10 o   63.700   3.7238   35.043   3.6154   52.078   9.3569   32.053   3.9198   71.036   6.5861   56.364   3.4772 14.67149 7.447629 
1 1 1   14   29   11 o   42.290   5.1678   13.257   3.3978   29.991   8.8987   10.401   3.6764   53.288   8.3497   31.293   6.0915 21.99454 10.33554 
1 1 1   14   29   12 o   51.410   4.4337   23.523   3.4087   33.795   8.9539   21.782   3.6863   56.493   7.9249   46.328   3.9784 10.16410 8.867447 
1 1 1   14   29   13 o   32.045   5.7228   13.051   3.2775   5.5275   8.0780   14.533   3.5859   26.406   10.410   37.684   4.7578 -11.27752 11.44562 
1 1 1   14   29   14 o   36.693   4.7464   13.482   2.8010   16.102   6.2070   12.811   3.1388   37.987   8.3941   35.400   4.4333 2.586544 9.492890 
1 1 1   14   29   15 o   41.500   6.3998   20.474   3.4563   17.585   10.391   20.833   3.6649   37.855   12.139   45.146   4.0590 -7.290836 12.79961 
1 1 1   14   29   16 o   21.429   5.7222   4.3492   2.8797   0.0146   7.7067   5.0526   3.1046   21.251   9.3586   21.607   6.5874 -0.3561363 11.44450 
1 1 1   14   29   17 o   28.907   5.5623   10.308   2.8703   5.3458   7.7033   11.108   3.0931   25.092   10.071   32.722   4.7263 -7.629435 11.12459 
1 1 1   14   29   18 o   44.104   6.4570   25.873   3.1062   18.787   11.024   26.484   3.2373   37.239   12.517   50.969   3.1758 -13.72995 12.91409 
1 1 1   14   29   19 o   19.381   5.6544   2.6495   2.7925   0.9557   7.4906   2.9229   3.0094   21.107   9.2610   17.655   6.4903 3.451700 11.30887 
1 1 1   14   29   20 o   50.624   4.5222   28.485   4.0474   27.233   7.6168   28.978   4.7778   48.712   7.8181   52.535   4.5473 -3.823036 9.044396 
1 1 1   14   29   21 o   46.079   4.6394   22.750   2.9174   25.215   7.5900   22.323   3.1601   45.601   8.6359   46.558   3.3938 -0.9565086 9.278862 
1 1 1   14   29   22 o   37.163   5.3382   14.871   2.8229   18.845   7.4792   14.211   3.0484   37.567   9.8382   36.758   4.1466 0.8090477 10.67635 
1 1 1   14   29   23 o   18.922   5.1280   3.5245   2.9594  -6.0227   7.0516   5.5655   3.2605   16.072   7.7007   21.772   6.7739 -5.699827 10.25602 
1 1 1   14   29   24 o   16.559   5.0420   1.3078   3.0079  -7.4527   7.2672   3.1189   3.3042   15.505   7.5137   17.613   6.7255 -2.107358 10.08410 
1 1 1   14   29   25 o   19.374   5.6253   3.8251   3.1434  -6.3281   10.059   4.9240   3.3091   18.444   8.9188   20.304   6.8580 -1.860723 11.25063 
1 1 1   14   30    0 o  106.480   5.1377  115.593   10.730  107.302   14.036  127.253   16.645  102.028   6.9438  110.932   7.5740 0.000000 0.000000 
1 1 1   14   30    1 f  106.052   3.0517  110.090   6.0645  125.092   10.929  103.415   7.2899  110.881   4.9281  101.223   3.6009 9.658173 6.103488 
1 1 1   14   30    2 o   64.159   4.6412   41.744   5.8754   46.725   9.2641   38.392   7.5993   67.208   6.8921   61.110   6.2177 6.097805 9.282312 
1 1 1   14   30    3 o   96.399   3.0305   84.337   4.9336  113.369   10.899   76.854   5.5330  105.451   5.1676   87.347   3.1672 18.10426 6.061016 
1 1 1   14   30    4 o   61.998   4.1513   38.651   4.1405   40.701   9.2567   38.139   4.6295   62.557   7.3986   61.439   3.7675 1.118713 8.302629 
1 1 1   14   30    5 o   44.783   5.8145   23.181   3.7715   18.650   8.9688   24.154   4.1570   40.739   10.822   48.826   4.2569 -8.087002 11.62899 
1 1 1   14   30    6 o   59.333   4.0647   31.481   3.7943   43.997   9.3040   28.984   4.1556   65.123   7.1433   53.542   3.8807 11.58171 8.129374 
1 1 1   14   30    7 o   89.122   3.0995   82.520   4.7746   76.647   9.3682   84.581   5.5494   86.593   5.4093   91.650   3.0275 -5.056824 6.198926 
1 1 1   14   30    8 o   60.673   6.5988   42.569   4.1068   36.590   13.998   43.132   4.2958   55.959   12.782   65.386   3.2849 -9.427677 13.19754 
1 1 1   14   30    9 o   80.073   3.3455   64.902   4.0693   66.258   9.7319   64.615   4.4797   80.050   6.0787   80.096   2.7965 -0.4586792E-01 6.691092 
1 1 1   14   30   10 f   35.432   6.1078   12.460   3.3841   15.648   8.6582   11.885   3.6766   36.885   10.952   33.979   5.4101 2.906322 12.21561 
1 1 1   14   30   11 o   58.590   4.0377   34.098   3.5039   37.729   8.7896   33.412   3.8206   59.716   7.3595   57.464   3.3244 2.252251 8.075499 
1 1 1   14   30   12 o   23.022   5.8543   5.4348   3.2358  -2.1460   8.4059   6.7535   3.5060   21.150   9.5059   24.895   6.8360 -3.745150 11.70867 
1 1 1   14   30   13 o   43.569   4.7309   21.648   3.2259   18.159   6.6958   22.703   3.6814   39.983   8.6192   47.156   3.9034 -7.173126 9.461874 
1 1 1   14   30   14 o   46.345   5.6592   17.451   3.0666   33.802   10.839   16.029   3.1972   53.152   10.572   39.538   4.0432 13.61377 11.31834 
1 1 1   14   30   15 o   43.867   5.5341   27.344   3.1462   13.658   7.9543   29.882   3.4255   33.515   10.608   54.219   3.1590 -20.70406 11.06820 
1 1 1   14   30   16 o   53.623   4.1355   30.350   3.2181   30.920   8.0412   30.241   3.5116   52.786   7.6167   54.459   3.2240 -1.672981 8.270976 
1 1 1   14   30   17 o   47.840   4.9925   27.631   3.1397   21.989   7.8457   28.706   3.4260   42.651   9.4480   53.029   3.2303 -10.37856 9.984973 
1 1 1   14   30   18 o   42.558   5.3511   23.754   3.1079   16.247   7.5554   25.284   3.4098   35.514   10.135   49.603   3.4371 -14.08918 10.70216 
1 1 1   14   30   19 o   35.752   5.5478   18.143   3.3126   9.1570   7.6109   20.243   3.6794   27.456   10.280   44.048   4.1767 -16.59130 11.09565 
1 1 1   14   30   20 o   43.704   4.8306   19.618   2.9049   24.991   7.7358   18.736   3.1343   44.909   8.9298   42.499   3.6876 2.410625 9.661248 
1 1 1   14   30   21 o   23.360   5.6412   6.5220   2.7866   4.4937   7.2197   6.8771   3.0207   22.379   9.4332   24.341   6.1891 -1.961933 11.28231 
1 1 1   14   30   22 o   29.841   5.4772   12.546   3.2047   6.0722   7.5298   13.978   3.5414   23.688   9.7876   35.993   4.9196 -12.30489 10.95441 
1 1 1   14   30   23 o   21.800   5.2634   6.2877   2.9174  -1.8045   7.5509   7.7076   3.1630   18.146   8.4703   25.455   6.2504 -7.308594 10.52680 
1 1 1   14   30   24 o   29.656   5.6033   13.886   3.3215   3.7134   10.212   15.090   3.5125   22.203   10.158   37.109   4.7326 -14.90587 11.20667 
1 1 1   14   31    0 o   22.730   13.831   6.3013   11.523   6.3013   11.523  ?   ?    22.730   13.831  ?   ?  0.000000 0.000000 
1 1 1   14   31    1 o   42.789   6.8157   17.276   3.7385   23.986   12.003   16.555   3.9342   45.279   12.727   40.299   4.8813 4.979858 13.63142 
1 1 1   14   31    2 f   45.491   4.6978   14.274   2.8265   33.241   9.3972   12.388   2.9637   56.045   8.3837   34.937   4.2415 21.10793 9.395555 
1 1 1   14   31    3 o   22.632   6.2865   3.9546   3.8618  -2.1021   8.8682   5.3719   4.2900   22.107   9.8543   23.157   7.8085 -1.050083 12.57299 
1 1 1   14   31    4 o   39.465   6.0697   17.614   3.6177   15.472   8.9761   18.030   3.9530   36.884   11.192   42.045   4.7009 -5.160683 12.13932 
1 1 1   14   31    5 o   57.076   4.1478   28.482   3.7339   42.820   9.2413   25.685   4.0819   63.866   7.2349   50.287   4.0586 13.57841 8.295588 
1 1 1   14   31    6 o   37.153   5.8190   18.022   3.5005   9.2682   8.2682   19.933   3.8639   30.080   10.787   44.227   4.3682 -14.14791 11.63803 
1 1 1   14   31    7 o   64.573   5.5426   42.799   4.0099   46.208   13.640   42.477   4.1953   64.324   10.602   64.822   3.2360 -0.4982910 11.08515 
1 1 1   14   31    8 o   60.728   3.8180   33.696   3.5234   45.237   8.9518   31.580   3.8328   65.616   6.8214   55.839   3.4320 9.776825 7.636072 
1 1 1   14   31    9 o   24.905   5.5639   7.4522   3.2235  -3.7956   8.4754   9.3544   3.4854   20.366   9.2924   29.444   6.1219 -9.078014 11.12773 
1 1 1   14   31   10 o   57.663   4.2788   34.698   3.6084   35.020   8.9506   34.636   3.9430   56.909   7.8639   58.416   3.3749 -1.507576 8.557529 
1 1 1   14   31   11 o   60.137   3.8834   35.371   3.4766   41.578   8.7736   34.214   3.7865   62.236   7.0486   58.038   3.2621 4.197987 7.766881 
1 1 1   14   31   12 o   49.198   3.9475   26.226   3.3360   23.649   6.5020   27.147   3.8866   46.872   6.9359   51.524   3.7716 -4.652042 7.895086 
1 1 1   14   31   13 o   69.448   4.4027   46.829   4.0366   57.903   11.824   45.368   4.2947   72.120   8.1972   66.777   3.2157 5.343231 8.805399 
1 1 1   14   31   14 o   22.381   6.1220   3.9737   3.2001   6.6627   7.4186   3.3590   3.5471   25.776   10.021   18.987   7.0357 6.788637 12.24402 
1 1 1   14   31   15 o   45.921   5.0951   24.318   3.1440   22.130   7.9777   24.720   3.4208   42.710   9.5771   49.132   3.4812 -6.422226 10.19017 
1 1 1   14   31   16 f   24.262   6.2012   5.0335   2.9120   10.101   7.7840   4.2089   3.1400   28.706   10.449   19.817   6.6805 8.889391 12.40241 
1 1 1   14   31   17 o   36.882   6.6707   12.799   3.0004   23.443   11.114   11.963   3.1161   40.048   12.516   33.717   4.6209 6.330719 13.34136 
1 1 1   14   31   18 o   65.887   3.5848   47.957   3.3893   43.676   8.3197   48.809   3.7112   62.560   6.6494   69.214   2.6810 -6.653919 7.169504 
1 1 1   14   31   19 o   32.897   5.9581   12.110   3.2711   16.305   7.6457   11.170   3.6191   34.392   10.308   31.402   5.9778 2.990366 11.91614 
1 1 1   14   31   20 o   14.410   4.8905  -2.7243   2.8898  -4.2636   7.4326  -2.4502   3.1366   17.283   8.1511   11.537   5.4060 5.746221 9.780922 
1 1 1   14   31   21 o   41.443   5.3292   20.388   3.2888   21.180   7.6854   20.210   3.6388   39.239   9.8095   43.648   4.1684 -4.408409 10.65838 
1 1 1   14   31   22 o   26.664   6.0011   9.1418   3.1601   9.1674   7.7620   9.1367   3.4598   25.618   10.171   27.710   6.3721 -2.091339 12.00211 
1 1 1   14   31   23 o   17.780   5.6807   0.8408   3.5364   4.0164   7.7722   0.0117   3.9713   20.878   9.2703   14.683   6.5682 6.195354 11.36131 
1 1 1   14   32    1 o   33.310   8.1427   11.653   6.3499   15.392   10.864   9.7132   7.8257   36.456   12.426   30.164   10.526 6.292305 16.28542 
1 1 1   14   32    2 o   34.286   7.3618   9.2392   3.7302   21.147   11.779   7.9119   3.9326   41.680   12.856   26.892   7.1761 14.78731 14.72352 
1 1 1   14   32    3 o   24.917   6.2384   5.8325   3.3899   6.7426   7.3199   5.5841   3.8248   26.812   10.073   23.022   7.3628 3.789965 12.47677 
1 1 1   14   32    4 o   26.875   6.6334   5.7037   3.4484   11.762   8.6214   4.5498   3.7625   32.415   11.070   21.335   7.3127 11.07998 13.26688 
1 1 1   14   32    5 o   38.300   5.7092   20.270   3.5564   8.7403   8.0615   23.056   3.9629   29.087   10.629   47.513   4.1703 -18.42638 11.41830 
1 1 1   14   32    6 o   27.977   6.8446   8.2726   3.4820   2.8488   12.361   8.7401   3.6290   27.694   12.024   28.260   6.5443 -0.5662003 13.68921 
1 1 1   14   32    7 o   28.045   6.1711   9.0660   3.3636   5.5502   8.5885   9.7030   3.6556   26.285   10.599   29.804   6.3242 -3.519115 12.34211 
1 1 1   14   32    8 o   30.909   5.9413   11.314   3.2654   7.9390   8.2886   11.934   3.5527   27.973   10.661   33.845   5.2486 -5.871246 11.88270 
1 1 1   14   32    9 o   28.456   6.2225   9.3158   3.4464   7.1979   8.2734   9.7605   3.7910   27.188   10.580   29.724   6.5532 -2.535975 12.44492 
1 1 1   14   32   10 f   28.078   5.3096   10.398   3.0805   1.5497   7.4255   12.237   3.3856   21.861   9.4024   34.296   4.9358 -12.43556 10.61924 
1 1 1   14   32   11 o   45.933   6.3707   22.402   3.3550   27.363   11.306   21.923   3.5132   45.647   12.161   46.220   3.8005 -0.5735588 12.74143 
1 1 1   14   32   12 o   67.341   4.4606   43.787   3.6652   55.812   11.779   42.498   3.8567   70.049   8.4076   64.633   2.9835 5.415642 8.921276 
1 1 1   14   32   13 o   39.705   5.2197   15.685   3.2835   21.708   7.5991   14.302   3.6409   42.493   9.2012   36.917   4.9313 5.576633 10.43938 
1 1 1   14   32   14 o   47.163   5.0973   24.447   3.2102   25.979   8.4656   24.190   3.4693   45.857   9.5457   48.469   3.5789 -2.611763 10.19458 
1 1 1   14   32   15 o   35.568   5.7056   13.343   3.0164   17.529   7.9569   12.640   3.2597   36.510   10.395   34.626   4.7070 1.883419 11.41117 
1 1 1   14   32   16 o   30.379   6.4328   10.853   3.0843   10.135   10.992   10.914   3.2134   28.750   11.846   32.008   5.0198 -3.257326 12.86569 
1 1 1   14   32   17 o   36.910   5.6249   17.499   2.7717   14.533   8.0157   17.902   2.9539   32.265   10.674   41.555   3.5542 -9.289997 11.24984 
1 1 1   14   32   18 f   46.345   5.2547   25.475   4.0249   25.050   7.9671   25.620   4.6639   43.827   9.3634   48.863   4.7723 -5.036362 10.50950 
1 1 1   14   32   19 o   32.192   5.8431   10.815   2.8507   16.710   7.9124   9.9355   3.0559   34.101   10.541   30.282   5.0457 3.819010 11.68619 
1 1 1   14   32   20 o   33.510   5.9090   14.412   3.2734   14.810   8.1386   14.335   3.5753   30.823   10.737   36.197   4.9386 -5.374611 11.81792 
1 1 1   14   32   21 o   32.619   5.5364   15.909   3.2628   8.9717   7.8200   17.371   3.5903   25.160   10.126   40.078   4.4791 -14.91718 11.07285 
1 1 1   14   33    0 o   30.675   10.457   16.060   7.5246   17.969   10.161   13.742   11.197   33.357   14.663   27.992   14.913 0.000000 0.000000 
1 1 1   14   33    1 o   94.209   3.4516   92.001   6.4986   91.855   9.3654   92.137   9.0250   94.070   4.9779   94.347   4.7828 -0.2770233 6.903244 
1 1 1   14   33    2 o   69.501   4.1377   40.915   3.6807   65.673   11.875   38.283   3.8713   77.599   7.6514   61.403   3.1524 16.19559 8.275389 
1 1 1   14   33    3 o   48.346   6.5681   30.764   3.7924   21.582   11.357   31.917   4.0233   40.761   12.634   55.930   3.5968 -15.16873 13.13624 
1 1 1   14   33    4 o   34.152   5.5740   0.0000   0.0000  ?   ?    12.241   3.8072  ?   ?    34.152   5.5740      ?      ? 
1 1 1   14   33    5 o   34.910   5.3416   0.0000   0.0000  ?   ?    12.751   3.7295  ?   ?    34.910   5.3416      ?      ? 
1 1 1   14   33    6 o   22.592   6.9509   0.2874   3.9416   8.6519   11.331  -0.8640   4.2042   29.797   12.110   15.388   6.8273 14.40844 13.90185 
1 1 1   14   33    7 o   74.382   4.2395   50.854   3.9386   70.149   12.610   48.768   4.1461   79.472   7.9337   69.291   2.9918 10.18102 8.479052 
1 1 1   14   33    8 o   44.507   6.3010   16.980   3.4482   32.881   11.593   15.437   3.6117   50.515   11.696   38.499   4.6906 12.01541 12.60195 
1 1 1   14   33    9 o   69.923   4.5393   47.189   3.7338   60.391   12.495   45.895   3.9125   72.653   8.5991   67.193   2.9114 5.460091 9.078639 
1 1 1   14   33   10 o   64.009   5.0839   41.870   3.6654   49.386   12.514   41.164   3.8335   64.436   9.7106   63.582   3.0146 0.8543205 10.16778 
1 1 1   14   33   11 o   40.254   4.1599   0.0000   0.0000  ?   ?    16.828   3.3491  ?   ?    40.254   4.1599      ?      ? 
1 1 1   14   33   12 o   27.158   6.3004   9.2040   3.4340   3.1896   10.570   9.9137   3.6310   24.685   10.905   29.632   6.3142 -4.946722 12.60086 
1 1 1   14   33   13 o   27.806   6.3805   7.3113   2.9604   13.630   8.5253   6.4448   3.1569   31.855   10.999   23.757   6.4705 8.098001 12.76099 
1 1 1   14   33   14 o   29.123   6.1196   9.5241   3.0165   11.557   8.2268   9.2083   3.2424   29.589   10.745   28.656   5.8597 0.9322128 12.23914 
1 1 1   14   33   15 o   31.880   5.6494   12.789   3.0466   10.946   7.4663   13.158   3.3370   28.626   10.252   35.134   4.7491 -6.507175 11.29874 
1 1 1   14   33   16 o   29.988   5.4718   12.741   3.0136   5.9964   7.9401   13.877   3.2573   23.881   9.9700   36.095   4.5122 -12.21369 10.94351 
1 1 1   14   33   17 o   21.723   6.1818   3.9906   3.3324   7.8139   7.8411   3.1478   3.6814   25.238   10.147   18.208   7.0631 7.029425 12.36354 
1 1 1   14   33   18 o   27.099   6.4304   7.4890   3.3401   16.132   7.9575   5.6407   3.6800   32.591   10.635   21.608   7.2321 10.98231 12.86090 
1 1 1   14   33   19 o   19.580   5.5384   3.9121   3.3963  -3.5358   7.7863   5.6621   3.7742   17.585   8.3097   21.576   7.3241 -3.991413 11.07673 
1 1 1   14   33   20 o   31.060   5.9404   12.854   3.2793   14.000   8.0083   12.623   3.5945   28.785   10.587   33.334   5.3917 -4.548407 11.88089 
1 1 1   14   34    0 o   14.355   7.1489  -7.6993   7.5283  -6.8358   10.589  -8.5816   10.705   14.585   10.221   14.124   9.9975 0.000000 0.000000 
1 1 1   14   34    1 o   35.070   7.1891   15.068   5.3638   18.260   7.9452   12.396   7.2707   38.360   10.184   31.780   10.150 6.579323 14.37829 
1 1 1   14   34    2 o   25.683   6.3195   5.6811   2.9781   11.087   8.0983   4.8357   3.2025   30.281   10.694   21.085   6.7367 9.195425 12.63900 
1 1 1   14   34    3 o   24.485   6.9974   5.1519   4.2142   4.3752   11.210   5.2798   4.5478   26.509   11.479   22.461   8.0056 4.048159 13.99482 
1 1 1   14   34    4 o   39.316   6.3529   19.802   3.5142   15.315   10.155   20.412   3.7456   34.216   11.986   44.415   4.2166 -10.19910 12.70579 
1 1 1   14   34    5 o   27.410   6.3448   9.2111   3.4814   1.2840   11.101   10.076   3.6664   24.710   11.019   30.111   6.2926 -5.401606 12.68955 
1 1 1   14   34    6 o   54.990   6.1061   32.647   4.3713   38.444   12.111   31.778   4.6872   54.609   11.455   55.370   4.2326 -0.7608528 12.21225 
1 1 1   14   34    7 o   67.708   4.9485   49.851   3.9798   51.400   12.374   49.672   4.2031   65.623   9.4278   69.793   3.0111 -4.169868 9.896954 
1 1 1   14   34    8 o   43.993   6.4521   18.130   3.1084   31.244   11.721   17.138   3.2238   47.326   12.280   40.660   3.9643 6.665916 12.90419 
1 1 1   14   34    9 o   50.225   6.7029   32.468   3.5944   28.475   12.188   32.848   3.7617   43.887   12.987   56.563   3.3252 -12.67589 13.40571 
1 1 1   14   34   10 o   21.967   6.0356   4.2001   3.0411   6.2322   7.5235   3.8033   3.3249   24.741   9.9430   19.194   6.8448 5.546646 12.07118 
1 1 1   14   34   11 o   30.112   6.2473   9.7069   3.1542   13.949   8.2507   8.9808   3.4134   32.096   10.829   28.127   6.2329 3.968781 12.49462 
1 1 1   14   34   12 o   33.699   5.9432   13.255   3.1028   14.598   8.3378   13.040   3.3429   32.380   10.886   35.018   4.7731 -2.638493 11.88644 
1 1 1   14   34   13 o   29.211   5.7308   10.630   2.8267   8.9693   8.1096   10.860   3.0158   26.539   10.440   31.884   4.7294 -5.344809 11.46156 
1 1 1   14   34   14 o   20.980   6.0915   3.3218   2.9807   7.0274   8.2529   2.7659   3.1965   24.760   10.240   17.200   6.6013 7.560032 12.18294 
1 1 1   14   34   15 o   22.158   6.2828   5.1220   3.1771  -0.0969   11.689   5.5383   3.3014   22.610   10.548   21.706   6.8288 0.9037685 12.56558 
1 1 1   14   34   16 o   29.905   5.5282   12.932   3.0466   6.7547   8.2313   13.912   3.2795   23.885   10.070   35.924   4.5644 -12.03930 11.05649 
1 1 1   14   34   17 o   20.111   6.1652   2.8600   3.9691   4.6533   8.3450   2.3357   4.5122   22.386   9.7990   17.835   7.4846 4.551697 12.33049 
1 1 1   14   34   18 o   17.234   5.6950   0.8868   2.8345  -1.4580   10.922   1.0561   2.9350   20.268   9.6807   14.199   6.0012 6.069278 11.38996 
1 1 1   14   35    0 o   16.739   7.9760  -1.3953   7.4819   3.3923   10.705  -5.9681   10.462   18.911   12.269   14.567   10.195 0.000000 0.000000 
1 1 1   14   35    1 o   27.806   7.2448   9.3028   5.3069   10.434   7.7947   8.3256   7.2457   28.905   10.463   26.707   10.024 2.197727 14.48960 
1 1 1   14   35    2 o   24.177   7.3247   4.0847   5.8915   5.5211   10.794   3.4752   7.0312   26.144   11.292   22.211   9.3332 3.932482 14.64948 
1 1 1   14   35    3 o   27.847   6.9871   5.7981   2.8603   17.278   10.922   4.9528   2.9637   34.663   12.401   21.032   6.4411 13.63115 13.97420 
1 1 1   14   35    4 o   47.146   4.4478   20.048   3.4504   33.087   8.1315   17.185   3.8105   53.915   7.5410   40.377   4.7187 13.53848 8.895685 
1 1 1   14   35    5 o   51.248   4.1491   24.582   3.3267   35.494   8.1954   22.429   3.6401   56.005   7.3167   46.492   3.9148 9.513126 8.298217 
1 1 1   14   35    6 o   19.614   5.7906   2.6824   3.5735  -2.7265   7.9919   4.0340   3.9951   19.176   8.8590   20.052   7.4595 -0.8761635 11.58130 
1 1 1   14   35    7 o   22.935   6.3024   3.7258   3.1471   10.250   8.1073   2.5683   3.4149   28.439   10.617   17.430   6.7941 11.00922 12.60481 
1 1 1   14   35    8 o   17.848   5.6863   0.0547   3.7660  -2.9244   8.1299   0.8685   4.2494   19.084   8.8618   16.612   7.1278 2.471483 11.37267 
1 1 1   14   35    9 o   39.150   5.7178   19.864   3.2498   16.024   8.1186   20.596   3.5464   33.916   10.715   44.384   3.9951 -10.46791 11.43554 
1 1 1   14   35   10 o   39.383   5.3924   14.572   2.9779   25.274   8.3417   13.009   3.1879   43.793   9.7744   34.974   4.5576 8.819874 10.78472 
1 1 1   14   35   11 o   41.188   5.4082   17.923   3.2548   24.465   8.2529   16.718   3.5419   42.739   9.8505   39.637   4.4679 3.101902 10.81636 
1 1 1   14   35   12 o   50.821   4.2244   24.311   3.1809   36.499   8.4148   22.279   3.4358   55.465   7.5856   46.177   3.7203 9.288052 8.448811 
1 1 1   14   35   13 o   24.913   5.4500   8.2786   2.7156   2.8000   8.1089   8.9707   2.8820   21.544   9.5296   28.283   5.2910 -6.738949 10.89995 
1 1 1   14   35   14 o   25.323   6.1979   8.2927   3.0939   4.5479   11.485   8.5857   3.2126   23.633   10.796   27.013   6.0916 -3.380493 12.39574 
1 1 1   14   35   15 o   19.263   5.7765   3.0442   3.0077   2.5180   8.2832   3.1241   3.2281   21.012   9.4406   17.513   6.6592 3.498840 11.55292 
1 1 1   14   35   16 f   25.655   6.3222   5.7979   2.8461   17.541   8.2248   4.2006   3.0335   32.451   10.812   18.858   6.5562 13.59256 12.64441 
1 1 1   14   36    0 o   30.744   10.174   16.755   7.0186   13.186   9.2914   21.499   10.711   26.385   13.715   35.103   15.030 0.000000 0.000000 
1 1 1   14   36    1 o   48.303   7.1201   31.457   6.3878   26.205   10.973   34.149   7.8561   41.945   12.294   54.661   7.1861 -12.71617 14.24027 
1 1 1   14   36    2 o   60.280   4.4366   40.332   5.2963   33.823   7.3625   47.312   7.6245   54.800   6.7176   65.760   5.7972 -10.96054 8.873184 
1 1 1   14   36    3 o   29.532   7.0701   11.650   5.0936   8.9828   7.5706   13.856   6.8849   26.761   10.191   32.303   9.8021 -5.542465 14.14027 
1 1 1   14   36    4 o   20.168   6.2625   0.8336   5.0830  -3.8156   7.5883   4.6174   6.8458   17.860   8.3759   22.477   9.3124 -4.616367 12.52508 
1 1 1   14   36    5 o   38.173   6.6430   19.250   4.9888   17.765   7.9848   20.202   6.3893   35.702   10.495   40.644   8.1474 -4.942116 13.28599 
1 1 1   14   36    6 o   23.495   6.4335   5.3352   4.9370  -2.4241   7.6681   10.829   6.4523   18.490   8.5939   28.500   9.5763 -10.01002 12.86705 
1 1 1   14   36    7 o   18.714   6.0329  -1.2209   4.8340   2.4731   7.8663  -3.4623   6.1275   21.372   9.4284   16.056   7.5293 5.315517 12.06590 
1 1 1   14   36    8 o   30.419   6.8520   11.298   4.8573   19.600   7.8912   6.2331   6.1632   37.550   10.231   23.288   9.1171 14.26289 13.70401 
1 1 1   14   36    9 o   20.744   5.7789   4.4545   3.1414   1.4515   7.7776   5.0400   3.4340   20.614   9.2074   20.875   6.9862 -0.2611828 11.55784 
1 1 1   14   36   10 o   23.518   5.7735   7.2303   3.4181   1.1754   7.8872   8.6305   3.7928   20.347   9.1730   26.690   7.0136 -6.342924 11.54703 
1 1 1   14   36   11 o   16.315   5.3107   0.0845   2.9610  -1.7421   7.9923   0.3751   3.1878   18.608   8.6971   14.021   6.0970 4.587299 10.62133 
1 1 1   14   36   12 f   30.277   6.1966   10.679   3.1547   15.569   8.1929   9.8275   3.4182   31.601   10.791   28.952   6.0950 2.649153 12.39329 
1 1 1   14   36   13 o   24.066   6.6724   7.3365   3.8933   6.2092   11.645   7.4784   4.1310   24.008   10.937   24.124   7.6455 -0.1154747 13.34476 
1 1 1   14   37    0 o   71.662   8.3574   0.0000   0.0000  ?   ?    58.971   11.702  ?   ?    71.662   8.3574 0.000000 0.000000 
1 1 1   14   37    1 o   25.028   7.1632   7.3958   5.8538   10.460   7.3273   1.9900   9.7326   27.704   10.133   22.353   10.128 5.350163 14.32633 
1 1 1   14   37    2 o   32.416   7.1038   14.534   5.1340   17.360   7.4680   12.002   7.0696   35.393   10.069   29.439   10.024 5.953642 14.20770 
1 1 1   14   37    3 o   21.910   6.5865   4.0294   5.0695   2.5535   7.4326   5.3132   6.9321   21.039   9.2284   22.781   9.4003 -1.741482 13.17302 
1 1 1   14   37    4 o   42.690   6.3277   23.801   5.2460   20.474   8.0851   26.220   6.8942   38.176   10.336   47.204   7.3026 -9.027466 12.65539 
1 1 1   14   37    5 o   26.274   7.0537   9.2494   5.0660   9.6462   7.8743   8.9692   6.6174   26.565   10.325   25.983   9.6134 0.5821152 14.10732 
1 1 1   14   37    6 o   18.648   6.0042  -0.0712   4.8759   0.1331   7.5796  -0.2155   6.3686   19.341   8.8147   17.954   8.1550 1.387011 12.00847 
1 1 1   14   37    7 o   28.020   6.9648   11.363   4.8154   11.081   7.6338   11.549   6.2058   27.397   10.288   28.644   9.3916 -1.246593 13.92967 
1 1 1   14   37    8 o   16.648   5.5739  -3.4860   4.6916  -1.7911   7.7207  -4.4782   5.9073   18.324   8.5578   14.973   7.1439 3.350625 11.14771 
1 1 1   14   37    9 o   32.898   7.6364   16.740   5.7998   14.623   7.8445   19.293   8.6135   30.807   10.559   34.989   11.035 -4.181412 15.27288 
1 1 1   14   37   10 o   24.496   6.3140   8.0987   4.7444  -0.3556   7.9275   12.816   5.9219   18.919   8.7720   30.073   9.0839 -11.15410 12.62798 
1 1 1   14   38    0 o   14.838   7.2651  -2.4808   7.0618  -5.7507   10.410   0.3063   9.6111   13.940   9.8650   15.737   10.668 0.000000 0.000000 
1 1 1   14   38    1 o   33.095   7.6990   17.450   5.9482   18.204   7.4016   16.076   9.9948   35.470   10.002   30.720   11.707 4.749998 15.39809 
1 1 1   14   38    2 o   26.115   7.2611   9.9367   5.8598   12.463   7.2165   5.0466   10.040   28.953   10.108   23.277   10.427 5.675886 14.52211 
1 1 1   14   38    3 o   17.150   5.6268  -1.5885   4.4310  -0.1065   7.3618  -2.4304   5.5486   18.800   8.6110   15.500   7.2453 3.299305 11.25364 
1 1 1   14   38    4 o   18.772   5.9633   0.1146   4.9591  -5.8116   7.5534   4.6042   6.5745   16.295   7.8469   21.249   8.9815 -4.954029 11.92653 
1 1 1   14   38    5 o   22.516   6.5124   5.8416   4.9808   0.9775   7.5028   9.6744   6.6601   19.269   8.7785   25.764   9.6219 -6.495352 13.02476 
1 1 1   14   38    6 o   20.707   6.4130   3.6596   5.0059   6.7205   7.8125   1.5275   6.5202   22.809   9.7215   18.605   8.3666 4.203377 12.82603 
1 1 1   15    0    0 -   37.267   7.3122   17.421   4.5733   18.890   5.6522   14.637   7.7822   41.784   7.4158   32.751   12.605 0.000000 0.000000 
1 1 1   15    0    1 o  374.128   7.0843  1401.01   49.650  1417.69   87.031  1392.96   60.452  375.521   11.612  372.734   8.1178 0.000000 0.000000 
1 1 1   15    0    2 o  300.526   5.7627  902.955   32.406  915.709   56.957  896.850   39.406  301.916   9.4530  299.137   6.5938 0.000000 0.000000 
1 1 1   15    0    3 o  226.743   3.6631  512.692   16.537  486.143   22.311  545.067   24.637  220.259   5.0706  233.227   5.2878 0.000000 0.000000 
1 1 1   15    0    4 o  295.724   4.6232  876.472   27.313  879.284   38.797  873.710   38.459  296.193   6.5564  295.255   6.5199 0.000000 0.000000 
1 1 1   15    0    5 o  173.847   3.0151  302.616   10.463  309.820   15.125  296.006   14.489  175.830   4.3068  171.865   4.2208 0.000000 0.000000 
1 1 1   15    0    6 o  165.528   3.6482  270.646   11.196  286.415   20.207  263.660   13.449  168.864   5.9998  162.192   4.1522 0.000000 0.000000 
1 1 1   15    0    7 o  419.307   7.8989  1769.73   62.496  1754.68  107.430  1777.43   76.835  417.645   12.888  420.969   9.1355 0.000000 0.000000 
1 1 1   15    0    8 o  323.363   5.0330  1047.80   32.506  1030.63   45.334  1065.97   46.635  320.638   7.0770  326.088   7.1583 0.000000 0.000000 
1 1 1   15    0    9 o  121.089   2.7768  146.784   6.6937  152.063   9.8730  142.293   9.1060  123.095   4.0197  119.082   3.8321 0.000000 0.000000 
1 1 1   15    0   10 o  410.917   6.3260  1693.51   51.913  1720.95   74.705  1667.89   72.192  414.125   9.0292  407.708   8.8628 0.000000 0.000000 
1 1 1   15    0   11 o  117.913   3.6118  140.269   7.6885  139.083   14.247  140.757   9.1325  117.399   6.1028  118.427   3.8648 0.000000 0.000000 
1 1 1   15    0   12 o  101.847   2.8531  104.327   5.7819  103.247   8.3997  105.299   7.9709  101.327   4.1600  102.368   3.9056 0.000000 0.000000 
1 1 1   15    0   13 o  292.011   5.5883  858.235   30.957  861.997   38.280  851.123   52.628  293.147   6.5365  290.875   9.0658 0.000000 0.000000 
1 1 1   15    0   14 o  313.285   5.9972  980.091   35.163  968.435   42.715  1004.59   61.932  310.676   6.8820  315.893   9.8236 0.000000 0.000000 
1 1 1   15    0   15 o  120.809   3.4758  144.600   7.6724  141.337   9.1292  152.448   14.158  118.655   3.8559  122.964   5.7842 0.000000 0.000000 
1 1 1   15    0   16 o   77.286   3.0324   60.345   4.6568   60.074   6.5978   60.615   6.5737   77.108   4.3064   77.464   4.2703 0.000000 0.000000 
1 1 1   15    0   17 o   69.002   2.7989   48.499   3.8047   43.458   5.5230   53.052   5.2487   65.472   4.2547   72.532   3.6377 0.000000 0.000000 
1 1 1   15    0   18 o   57.468   3.2102   33.460   3.5549   34.717   5.7326   32.675   4.5314   58.235   4.9923   56.701   4.0370 0.000000 0.000000 
1 1 1   15    0   19 o   14.352   6.0420   2.2160   3.0797  -0.0320   5.0936   3.5113   3.8664   12.975   8.4362   15.730   8.6516 0.000000 0.000000 
1 1 1   15    0   20 o  170.060   3.7143  293.750   11.725  282.514   20.610  299.126   14.257  167.451   6.1723  172.669   4.1336 0.000000 0.000000 
1 1 1   15    0   21 o  152.385   2.7631  233.226   8.4003  227.990   12.072  238.141   11.696  150.708   4.0115  154.063   3.8011 0.000000 0.000000 
1 1 1   15    0   22 o  260.034   4.1332  679.935   21.470  676.578   30.447  683.257   30.282  259.387   5.8756  260.681   5.8146 0.000000 0.000000 
1 1 1   15    0   23 o  166.893   4.2340  279.716   14.112  279.716   14.112  ?   ?   166.893   4.2340  ?   ?  0.000000 0.000000 
1 1 1   15    0   24 o  201.113   3.3429  406.383   13.427  396.522   18.917  416.396   19.062  198.642   4.7677  203.583   4.6872 0.000000 0.000000 
1 1 1   15    0   25 o  104.956   2.5875  111.439   5.3272  106.960   8.2268  114.674   6.9909  103.064   4.0043  106.848   3.2782 0.000000 0.000000 
1 1 1   15    0   26 o   65.289   3.2399   45.685   3.9437   34.561   6.1804   53.325   5.1220   57.892   5.4266   72.686   3.5413 0.000000 0.000000 
1 1 1   15    0   27 o   24.118   6.6293   8.4044   3.1985   6.1477   5.2425   9.7424   4.0369   20.203   10.346   28.033   8.2912 0.000000 0.000000 
1 1 1   15    0   28 o   89.609   2.6877   81.762   4.6618   77.603   7.4274   84.466   5.9882   87.602   4.2608   91.617   3.2772 0.000000 0.000000 
1 1 1   15    0   29 o   93.192   2.6223   88.665   4.7845   80.944   7.2908   94.504   6.3409   89.482   4.0923   96.902   3.2801 0.000000 0.000000 
1 1 1   15    0   30 o   20.598   10.589   6.5190   5.5030   6.5190   5.5030  ?   ?    20.598   10.589  ?   ?  0.000000 0.000000 
1 1 1   15    0   31 o   62.658   2.9706   40.046   3.5480   40.342   5.8788   39.877   4.4497   62.658   4.7451   62.658   3.5751 0.000000 0.000000 
1 1 1   15    0   32 o   19.398   6.3682   5.1236   2.9122   8.6754   4.5759   2.7057   3.7755   24.630   9.7104   14.165   8.2416 0.000000 0.000000 
1 1 1   15    0   33 f   88.711   3.7746   82.823   5.2415   78.782   11.645   83.850   5.8697   86.406   6.8218   91.017   3.2334 0.000000 0.000000 
1 1 1   15    0   34 o   21.318   7.5305   6.7663   3.2722   7.2451   8.6327   6.6859   3.5361   21.167   12.397   21.469   8.5530 0.000000 0.000000 
1 1 1   15    0   35 o   21.978   8.1559   8.0781   4.4160   8.7159   8.4665   7.8398   5.1758   22.128   12.548   21.828   10.423 0.000000 0.000000 
1 1 1   15    0   36 o   14.379   9.6773  -0.5269   7.6799  -0.5269   7.6799  ?   ?    14.379   9.6773  ?   ?  0.000000 0.000000 
1 1 1   15    0   37 o   21.921   12.417   9.2914   8.2810   9.2914   8.2810  ?   ?    21.921   12.417  ?   ?  0.000000 0.000000 
1 1 1   15    1    0 o  363.662   6.9258  1309.91   46.602  1374.84   84.345  1281.37   55.911  369.818   11.428  357.505   7.8280 0.000000 0.000000 
1 1 1   15    1    1 o  110.814   2.1091  122.824   4.6740  124.338   6.6510  121.346   6.5699  111.489   2.9828  110.139   2.9825 1.349655 4.218144 
1 1 1   15    1    2 o  431.974   5.0584  1863.71   43.078  1835.71   56.164  1903.72   67.138  428.111   6.5595  435.837   7.7022 -7.726898 10.11689 
1 1 1   15    1    3 o  723.498   8.4153  5259.38  120.426  5244.52  158.859  5279.45  184.654  722.575   10.993  724.422   12.745 -1.846680 16.83063 
1 1 1   15    1    4 o  522.147   6.0791  2737.52   62.960  2763.86   84.044  2703.84   95.045  525.108   8.0026  519.187   9.1533 5.920776 12.15828 
1 1 1   15    1    5 o  238.020   2.9137  563.073   13.626  547.345   17.576  586.765   21.572  233.894   3.7573  242.145   4.4543 -8.250977 5.827398 
1 1 1   15    1    6 o  211.189   2.4567  446.127   10.375  450.943   14.809  441.485   14.541  212.307   3.4877  210.070   3.4609 2.237656 4.913448 
1 1 1   15    1    7 o  280.325   3.1130  786.159   17.449  796.947   25.002  775.915   24.363  282.198   4.4298  278.452   4.3748 3.746033 6.225929 
1 1 1   15    1    8 o  190.695   2.2907  363.787   8.7361  365.740   12.412  361.870   12.298  191.202   3.2458  190.188   3.2331 1.014099 4.581309 
1 1 1   15    1    9 o  171.080   2.1590  292.661   7.3855  286.039   10.306  299.652   10.589  169.091   3.0476  173.068   3.0591 -3.976807 4.318069 
1 1 1   15    1   10 o  337.965   3.9916  1146.73   26.817  1118.07   39.918  1170.30   36.204  334.075   5.9744  341.855   5.2952 -7.779816 7.983260 
1 1 1   15    1   11 o  258.052   3.3662  665.702   17.351  687.298   25.309  646.548   23.835  261.990   4.8301  254.114   4.6898 7.875809 6.732324 
1 1 1   15    1   12 o  311.419   3.4383  971.029   21.411  957.929   29.921  984.777   30.651  309.270   4.8374  313.569   4.8874 -4.299103 6.876592 
1 1 1   15    1   13 o  207.880   2.8069  432.213   11.661  443.147   16.900  422.278   16.110  210.384   4.0165  205.376   3.9220 5.007904 5.613758 
1 1 1   15    1   14 o  214.130   2.6931  458.094   11.385  464.944   17.629  453.193   14.912  215.482   4.0905  212.779   3.5042 2.702682 5.386282 
1 1 1   15    1   15 o   56.439   3.2414   31.908   3.6579   32.945   5.2267   30.912   5.1211   57.338   4.5578   55.540   4.6102 1.797981 6.482881 
1 1 1   15    1   16 o  184.205   2.2074  339.695   8.1322  340.167   11.518  339.226   11.483  184.332   3.1243  184.077   3.1191 0.2548218 4.414780 
1 1 1   15    1   17 o  129.511   1.9345  167.263   4.9606  172.309   7.6217  163.555   6.5339  131.191   2.9048  127.831   2.5557 3.359566 3.869029 
1 1 1   15    1   18 f   89.472   1.8303   79.784   3.2543   77.225   4.3339   83.092   4.9276   87.838   2.4670   91.105   2.7044 -3.267097 3.660547 
1 1 1   15    1   19 o  144.051   2.0379  206.538   5.7828  200.798   7.5040  214.932   9.0741  141.618   2.6494  146.485   3.0973 -4.867081 4.075818 
1 1 1   15    1   20 o  175.183   2.4680  306.303   8.6177  293.087   11.626  322.419   12.838  171.016   3.3992  179.349   3.5791 -8.332779 4.936030 
1 1 1   15    1   21 o  109.800   1.7312  120.072   3.7904  129.131   5.6327  112.575   5.1242  113.563   2.4800  106.037   2.4162 7.526207 3.462426 
1 1 1   15    1   22 o   90.147   1.8697   81.752   3.3527   90.885   4.7177   72.433   4.7655   95.265   2.4761   85.029   2.8023 10.23592 3.739476 
1 1 1   15    1   23 o  152.234   2.6154  229.366   7.6772  244.465   12.853  220.991   9.5724  156.010   4.1192  148.458   3.2240 7.552979 5.230871 
1 1 1   15    1   24 o   49.516   2.4385   24.592   2.4144   24.001   3.3804   25.207   3.4496   48.909   3.4558   50.123   3.4412 -1.214024 4.876914 
1 1 1   15    1   25 o  119.124   1.8936  142.056   4.4766  143.491   6.7803  140.947   5.9603  119.641   2.8336  118.607   2.5126 1.034439 3.787168 
1 1 1   15    1   26 o   59.072   2.2482   35.058   2.6529   36.055   3.6972   34.001   3.8088   59.944   3.0839   58.199   3.2722 1.745110 4.496417 
1 1 1   15    1   27 o  155.601   2.1775  242.000   6.6754  237.222   8.6807  248.914   10.443  153.776   2.8225  157.426   3.3167 -3.649216 4.355096 
1 1 1   15    1   28 o   41.266   2.9699   17.172   2.4500   16.531   3.4601   17.818   3.4696   40.487   4.2730   42.046   4.1260 -1.558067 5.939901 
1 1 1   15    1   29 o   51.112   2.4285   26.331   2.4795   27.353   3.4706   25.265   3.5436   52.137   3.3283   50.088   3.5373 2.049103 4.857012 
1 1 1   15    1   30 o   33.429   4.0009   11.602   2.5689   11.579   3.3458   11.634   4.0097   33.727   4.9600   33.131   6.2791 0.5966187 8.001854 
1 1 1   15    1   31 o   66.765   1.9373   44.922   2.5849   42.999   3.6634   46.829   3.6478   65.330   2.8038   68.200   2.6743 -2.870377 3.874693 
1 1 1   15    1   32 o   34.066   3.5456   12.339   2.3030   10.072   3.3707   14.324   3.1540   30.689   5.7051   37.444   4.2117 -6.754644 7.091295 
1 1 1   15    1   33 o   61.787   2.2734   38.711   2.8056   41.177   4.0911   36.522   3.8550   63.640   3.2143   59.934   3.2160 3.705963 4.546880 
1 1 1   15    1   34 o   40.496   3.2011   17.019   2.5892   18.217   3.7613   15.940   3.5697   41.859   4.4928   39.133   4.5610 2.726215 6.402191 
1 1 1   15    1   35 o   80.670   3.7285   73.154   5.2708   78.346   6.2819   60.806   9.6878   87.138   3.6046   74.202   6.5280 12.93539 7.457043 
1 1 1   15    1   36 o   45.270   6.9698   26.723   6.1238   30.202   9.0804   23.820   8.2938   48.165   9.7668   42.375   9.9460 5.790005 13.93965 
1 1 1   15    1   37 o   31.808   11.297   0.0000   0.0000  ?   ?    15.533   9.0484  ?   ?    31.808   11.297      ?      ? 
1 1 1   15    2    0 o  189.589   3.8971  359.237   13.881  364.429   24.197  356.690   16.947  190.511   6.3662  188.667   4.4969 0.000000 0.000000 
1 1 1   15    2    1 o  292.701   3.4881  856.514   20.174  863.906   31.092  851.139   26.513  293.770   5.2919  291.631   4.5456 2.139221 6.976144 
1 1 1   15    2    2 o  439.648   5.1375  1936.65   44.704  1936.97   68.327  1936.41   59.111  439.618   7.7711  439.679   6.7221 -0.6054688E-01 10.27508 
1 1 1   15    2    3 o  457.270   5.3477  2090.92   48.274  2068.12   63.216  2122.82   74.769  454.360   6.9566  460.180   8.1239 -5.820129 10.69541 
1 1 1   15    2    4 o  463.991   5.4173  2156.28   49.714  2149.40   65.557  2165.60   76.265  463.193   7.0766  464.789   8.2042 -1.596039 10.83457 
1 1 1   15    2    5 o  151.208   2.1455  228.841   6.4242  229.618   8.5155  227.815   9.7869  151.510   2.8102  150.907   3.2427 0.6031036 4.290960 
1 1 1   15    2    6 o  142.403   2.1017  200.676   5.8863  191.578   7.5853  214.449   9.3329  138.393   2.7405  146.414   3.1872 -8.020874 4.203387 
1 1 1   15    2    7 o  143.664   1.9698  206.281   5.6562  201.813   7.8325  211.151   8.1768  142.040   2.7572  145.288   2.8140 -3.248276 3.939607 
1 1 1   15    2    8 o  141.884   1.9787  201.123   5.6108  195.030   7.7525  207.824   8.1308  139.631   2.7761  144.137   2.8205 -4.506332 3.957497 
1 1 1   15    2    9 o  317.672   3.7778  1009.00   23.707  1019.84   36.593  1001.16   31.121  319.109   5.7337  316.236   4.9205 2.872528 7.555595 
1 1 1   15    2   10 o  221.665   3.1520  491.945   13.168  491.586   22.825  492.125   16.121  221.566   5.1508  221.764   3.6347 -0.1973267 6.304064 
1 1 1   15    2   11 o  227.839   2.8422  517.140   12.732  506.634   16.477  532.712   20.060  224.998   3.6615  230.679   4.3481 -5.681244 5.684453 
1 1 1   15    2   12 o  201.326   2.5881  405.470   10.321  404.174   13.673  407.188   15.738  200.964   3.4017  201.688   3.9015 -0.7236481 5.176216 
1 1 1   15    2   13 o  283.400   3.4198  798.302   19.014  836.074   30.273  773.693   24.435  288.849   5.2402  277.950   4.3955 10.89914 6.839608 
1 1 1   15    2   14 o  205.552   2.4175  421.973   9.9209  438.126   14.560  407.974   13.555  209.212   3.4797  201.892   3.3569 7.320541 4.834965 
1 1 1   15    2   15 o  234.223   3.2955  548.075   14.435  554.732   25.479  544.929   17.518  235.176   5.4169  233.270   3.7549 1.906555 6.591051 
1 1 1   15    2   16 o   61.107   2.2788   37.428   2.7773   36.784   4.0624   37.992   3.8056   60.610   3.3513   61.604   3.0888 -0.9937477 4.557593 
1 1 1   15    2   17 o  107.679   1.7616  116.033   3.7927  116.693   5.4328  115.405   5.2971  107.977   2.5157  107.382   2.4665 0.5958328 3.523129 
1 1 1   15    2   18 o   90.354   1.7655   81.711   3.1902   82.645   4.5292   80.791   4.4943   90.867   2.4922   89.842   2.5012 1.025429 3.530912 
1 1 1   15    2   19 o  193.963   2.2860  375.243   8.8414  397.666   13.139  356.691   11.952  199.228   3.2976  188.699   3.1670 10.52921 4.572053 
1 1 1   15    2   20 o  180.644   2.5121  323.799   9.0160  355.306   13.750  300.033   11.942  188.264   3.6517  173.024   3.4509 15.23924 5.024287 
1 1 1   15    2   21 o  147.522   1.9060  217.691   5.6194  224.780   8.1420  211.242   7.7654  149.811   2.7174  145.233   2.6734 4.577866 3.812034 
1 1 1   15    2   22 o  162.221   2.1798  263.135   6.9906  259.747   9.1853  267.798   10.777  161.010   2.8524  163.432   3.2970 -2.422882 4.359601 
1 1 1   15    2   23 o  162.995   2.6933  264.385   8.5285  257.325   10.776  276.219   13.952  160.176   3.3639  165.814   4.2072 -5.638092 5.386640 
1 1 1   15    2   24 o   46.173   2.5257   21.398   2.3317   20.738   3.2901   22.064   3.3050   45.455   3.6190   46.891   3.5241 -1.435566 5.051425 
1 1 1   15    2   25 o  119.082   1.8972  141.050   4.4614  148.647   6.9560  135.742   5.8150  121.767   2.8563  116.396   2.4979 5.371330 3.794465 
1 1 1   15    2   26 o   98.824   1.7983   97.901   3.5537   99.803   5.0192   95.989   5.0322   99.789   2.5149   97.859   2.5712 1.930275 3.596588 
1 1 1   15    2   27 o  170.650   2.2918  291.247   7.7047  285.685   10.019  299.299   12.054  168.722   2.9690  172.577   3.4922 -3.855865 4.583697 
1 1 1   15    2   28 o   23.686   4.7401   5.8570   2.3558   5.0937   3.2818   6.6685   3.3838   22.257   6.7702   25.115   6.6361 -2.858656 9.480179 
1 1 1   15    2   29 o   82.148   2.0482   67.964   3.3416   69.212   4.4922   66.418   4.9999   83.019   2.7055   81.277   3.0759 1.742638 4.096451 
1 1 1   15    2   30 o   38.195   3.3555   14.589   2.5225   13.573   3.2447   16.141   4.0102   36.581   4.4351   39.810   5.0367 -3.229012 6.711086 
1 1 1   15    2   31 o   69.920   1.9447   49.352   2.7101   47.771   3.9624   50.742   3.7150   68.841   2.8780   70.999   2.6162 -2.157753 3.889360 
1 1 1   15    2   32 o   86.720   1.7716   75.557   3.0659   79.182   4.5218   72.473   4.1712   88.627   2.5510   84.813   2.4590 3.813965 3.543271 
1 1 1   15    2   33 o   58.235   2.4742   34.580   2.8772   37.186   4.1126   32.082   4.0268   60.414   3.4037   56.056   3.5918 4.357719 4.948327 
1 1 1   15    2   34 o   66.785   2.2636   45.349   3.0174   49.469   4.4041   41.705   4.1425   69.650   3.1616   63.920   3.2404 5.730129 4.527202 
1 1 1   15    2   35 o   32.511   5.2540   12.427   3.3536   14.082   4.7010   10.712   4.7854   35.061   6.9513   29.962   7.8802 5.098867 10.50795 
1 1 1   15    2   36 o   18.974   6.2809  -3.0893   5.8915  -3.0547   8.9205  -3.1161   7.8462   19.532   9.1457   18.417   8.6113 1.114773 12.56180 
1 1 1   15    2   37 o   32.966   11.052   0.0000   0.0000  ?   ?    16.460   8.5944  ?   ?    32.966   11.052      ?      ? 
1 1 1   15    3    0 o  257.069   4.0760  661.756   20.918  649.938   28.947  674.673   30.262  254.672   5.6895  259.466   5.8382 0.000000 0.000000 
1 1 1   15    3    1 f  455.791   4.9232  2081.17   44.878  2085.09   63.597  2077.27   63.339  456.218   6.9701  455.363   6.9548 0.8542480 9.846353 
1 1 1   15    3    2 o  168.531   2.2690  283.251   7.5205  288.928   11.814  279.384   9.7518  169.941   3.4758  167.121   2.9176 2.819366 4.537989 
1 1 1   15    3    3 o  371.928   4.3740  1384.77   32.180  1388.49   49.325  1382.00   42.460  372.326   6.6239  371.531   5.7142 0.7950134 8.748031 
1 1 1   15    3    4 o  267.027   2.9841  713.215   15.932  723.938   22.883  703.128   22.194  268.973   4.2537  265.082   4.1863 3.891327 5.968191 
1 1 1   15    3    5 o  368.791   4.9309  1359.36   34.164  1371.47   59.725  1353.48   41.651  369.899   8.0732  367.683   5.6640 2.215698 9.861889 
1 1 1   15    3    6 f  465.226   5.8122  2167.65   54.037  2119.08   74.662  2221.08   78.308  459.773   8.1194  470.679   8.3186 -10.90628 11.62430 
1 1 1   15    3    7 o  193.907   3.0046  371.843   11.272  359.527   14.130  393.391   18.691  189.560   3.7272  198.254   4.7138 -8.694290 6.009283 
1 1 1   15    3    8 o  216.281   2.5185  467.708   10.888  476.777   15.724  459.356   15.090  218.292   3.6017  214.269   3.5214 4.022659 5.037076 
1 1 1   15    3    9 o  312.432   3.4509  975.925   21.542  949.031   29.683  1005.86   31.314  307.894   4.8203  316.970   4.9396 -9.075256 6.901781 
1 1 1   15    3   10 o  227.410   2.8347  517.676   12.758  517.016   19.496  518.169   16.873  227.269   4.2891  227.551   3.7076 -0.2812958 5.669439 
1 1 1   15    3   11 o  367.503   4.9139  1354.87   34.077  1355.70   41.780  1353.24   58.899  367.845   5.6790  367.160   8.0209 0.6844482 9.827788 
1 1 1   15    3   12 o  403.739   4.3955  1629.44   35.414  1705.12   52.235  1565.05   48.177  412.369   6.3335  395.108   6.0967 17.26059 8.791080 
1 1 1   15    3   13 o  242.352   2.7538  588.029   13.348  587.527   18.845  588.534   18.909  242.249   3.8896  242.455   3.8995 -0.2067261 5.507680 
1 1 1   15    3   14 o  128.567   2.0935  165.873   5.3179  168.487   7.0266  162.368   8.1363  129.763   2.7074  127.370   3.1939 2.393356 4.187074 
1 1 1   15    3   15 o  191.178   2.8295  368.532   10.201  358.778   17.541  373.517   12.539  189.199   4.6355  193.158   3.2458 -3.959213 5.658916 
1 1 1   15    3   16 o  145.109   2.2865  205.959   6.2148  224.589   11.125  197.508   7.4930  149.740   3.7147  140.478   2.6670 9.262253 4.572960 
1 1 1   15    3   17 o  169.999   2.2271  287.072   7.4463  301.867   11.771  277.201   9.6146  173.603   3.3902  166.396   2.8891 7.206940 4.454251 
1 1 1   15    3   18 o   60.822   2.0946   37.042   2.5479   37.122   3.6236   36.965   3.5832   60.886   2.9757   60.758   2.9487 0.1282959 4.189252 
1 1 1   15    3   19 o  163.126   2.1736  267.187   7.0683  276.137   9.7139  257.117   10.304  166.049   2.9250  160.203   3.2160 5.845886 4.347249 
1 1 1   15    3   20 o  133.415   2.1232  177.408   5.6453  168.328   7.6049  188.552   8.4254  129.637   2.9332  137.193   3.0706 -7.556213 4.246446 
1 1 1   15    3   21 f  143.651   2.3403  207.828   6.2924  209.693   7.6706  203.989   11.003  144.701   2.6505  142.602   3.8579 2.099335 4.680653 
1 1 1   15    3   22 o  139.389   2.0442  195.245   5.6329  198.488   7.4561  190.932   8.5975  140.765   2.6484  138.014   3.1147 2.750748 4.088475 
1 1 1   15    3   23 o  154.198   2.3302  236.898   7.1542  254.654   10.754  222.797   9.5826  159.337   3.3745  149.059   3.2144 10.27850 4.660385 
1 1 1   15    3   24 o   77.408   2.1549   59.716   3.1969   61.329   5.3837   58.837   3.9732   78.183   3.4430   76.633   2.5924 1.549538 4.309824 
1 1 1   15    3   25 o   98.130   1.7676   96.224   3.4640  101.392   5.0705   91.702   4.7435  100.593   2.5203   95.668   2.4792 4.924606 3.535297 
1 1 1   15    3   26 o  116.094   1.9523  134.109   4.4587  129.683   5.7616  140.717   7.0398  113.749   2.5326  118.439   2.9719 -4.689720 3.904650 
1 1 1   15    3   27 o   73.616   2.2556   54.229   3.2321   53.594   4.1108   55.257   5.2308   73.088   2.8122   74.144   3.5274 -1.055824 4.511234 
1 1 1   15    3   28 o   94.865   1.8080   90.257   3.4300   91.254   4.8944   89.295   4.8082   95.378   2.5658   94.351   2.5480 1.027306 3.616030 
1 1 1   15    3   29 o  194.298   2.3197  379.929   9.0140  381.366   12.808  378.518   12.688  194.659   3.2899  193.938   3.2712 0.7213135 4.639430 
1 1 1   15    3   30 o   97.755   1.9650   95.657   3.7910   93.462   4.9481   98.776   5.8988   96.444   2.5653   99.065   2.9772 -2.621536 3.929944 
1 1 1   15    3   31 o   65.968   2.3966   45.619   2.9596   39.059   4.9652   49.233   3.6859   62.008   4.0037   69.927   2.6356 -7.918468 4.793286 
1 1 1   15    3   32 o   49.393   2.3160   24.824   2.2761   23.655   3.3446   25.833   3.1063   48.266   3.4648   50.521   3.0743 -2.254745 4.632092 
1 1 1   15    3   33 o   59.140   2.3530   35.618   2.7816   34.135   3.9212   37.121   3.9464   57.881   3.3873   60.399   3.2669 -2.517399 4.705999 
1 1 1   15    3   34 o   55.500   2.5428   31.604   2.8196   31.695   3.9039   31.504   4.0767   55.617   3.5097   55.383   3.6804 0.2336998 5.085588 
1 1 1   15    3   35 o   26.438   5.4594   8.2078   3.2175   5.1967   4.5565   11.203   4.5441   21.994   7.9958   30.882   7.4354 -8.888279 10.91873 
1 1 1   15    3   36 o   24.484   6.5565   6.9116   4.0690   6.6223   4.7234   7.7439   8.0125   23.512   8.1804   25.457   10.248 -1.944973 13.11290 
1 1 1   15    3   37 o   35.578   11.284   0.0000   0.0000  ?   ?    19.523   8.9972  ?   ?    35.578   11.284      ?      ? 
1 1 1   15    3   38 o   31.542   11.334   0.0000   0.0000  ?   ?    17.297   9.1315  ?   ?    31.542   11.334      ?      ? 
1 1 1   15    4    0 o  414.904   6.3744  1726.43   52.840  1733.77   74.903  1719.16   74.552  415.783   9.0169  414.025   9.0128 0.000000 0.000000 
1 1 1   15    4    1 o  159.868   2.0424  255.645   6.5300  253.588   9.1982  257.734   9.2719  159.220   2.8885  160.516   2.8881 -1.296234 4.084707 
1 1 1   15    4    2 o  223.348   2.7587  500.070   12.231  491.056   18.370  507.249   16.393  221.528   4.1461  225.167   3.6402 -3.639008 5.517339 
1 1 1   15    4    3 o  510.752   6.7456  2626.01   65.270  2589.80  111.549  2644.86   80.487  507.793   10.984  513.712   7.8339 -5.918793 13.49119 
1 1 1   15    4    4 o  386.159   4.5475  1494.60   34.794  1484.63   52.849  1502.22   46.226  384.982   6.8638  387.336   5.9672 -2.355011 9.095006 
1 1 1   15    4    5 o  250.622   2.8270  628.409   14.169  622.694   19.895  634.291   20.184  249.466   3.9875  251.777   4.0084 -2.311584 5.653983 
1 1 1   15    4    6 o  378.563   4.1247  1434.41   31.219  1456.17   44.825  1413.91   43.506  381.347   5.8772  375.780   5.7887 5.566467 8.249301 
1 1 1   15    4    7 o  146.071   2.1763  213.258   6.2782  212.243   8.2414  214.661   9.6912  145.662   2.8289  146.480   3.3080 -0.8185425 4.352693 
1 1 1   15    4    8 o  452.520   5.2913  2054.53   47.460  2065.68   63.139  2040.05   71.961  454.008   6.9535  451.030   7.9774 2.977875 10.58250 
1 1 1   15    4    9 o  312.526   3.7330  976.478   23.039  988.002   35.615  968.186   30.211  314.076   5.6698  310.976   4.8574 3.100037 7.466000 
1 1 1   15    4   10 o  414.646   5.2066  1724.30   43.175  1710.97   60.652  1738.00   61.474  413.025   7.3424  416.267   7.3840 -3.242126 10.41315 
1 1 1   15    4   11 o  380.009   4.7911  1447.63   36.403  1425.97   50.767  1470.55   52.227  377.092   6.7314  382.926   6.8195 -5.834320 9.582174 
1 1 1   15    4   12 o  302.089   3.3422  912.925   20.174  938.615   29.299  889.763   27.821  306.119   4.7855  298.059   4.6670 8.060760 6.684442 
1 1 1   15    4   13 o  152.024   2.0305  230.987   6.1698  239.270   8.9204  223.390   8.5426  154.633   2.8844  149.415   2.8587 5.218750 4.060982 
1 1 1   15    4   14 o  146.578   2.1482  215.188   6.2153  216.051   8.1651  213.999   9.5839  146.938   2.7784  146.219   3.2772 0.7189636 4.296497 
1 1 1   15    4   15 o  154.017   2.4462  232.395   6.9630  250.874   12.754  224.549   8.3107  158.248   4.0299  149.786   2.7742 8.461914 4.892439 
1 1 1   15    4   16 o  186.423   2.4190  343.224   8.7907  368.998   14.335  327.691   11.129  191.929   3.7345  180.917   3.0757 11.01149 4.838018 
1 1 1   15    4   17 o   85.108   1.7999   72.375   3.0610   76.235   4.4342   68.862   4.2306   87.272   2.5405   82.944   2.5503 4.327950 3.599713 
1 1 1   15    4   18 o  107.956   1.7451  116.502   3.7641  113.404   5.1845  119.955   5.4738  106.441   2.4354  109.470   2.5002 -3.028542 3.490267 
1 1 1   15    4   19 o  167.986   2.0720  280.958   6.9355  301.813   10.369  264.073   9.3298  173.589   2.9866  162.383   2.8728 11.20604 4.143961 
1 1 1   15    4   20 o  153.146   2.4853  225.538   7.2434  265.848   12.731  206.242   8.8081  162.811   3.9097  143.482   3.0694 19.32832 4.970602 
1 1 1   15    4   21 o  119.707   2.2267  145.737   4.9977  150.001   6.1356  137.333   8.6149  122.393   2.5065  117.021   3.6809 5.372353 4.453321 
1 1 1   15    4   22 o  122.814   1.7927  150.618   4.3950  158.343   6.4639  143.976   5.9937  125.731   2.5705  119.897   2.4995 5.834045 3.585416 
1 1 1   15    4   23 o   96.526   2.1409   93.421   4.1320   92.463   5.8871   94.352   5.8011   96.035   3.0651   97.017   2.9897 -0.9821625 4.281723 
1 1 1   15    4   24 o   86.939   1.8586   75.596   3.2080   76.826   4.8572   74.644   4.2724   87.556   2.7738   86.322   2.4747 1.233246 3.717239 
1 1 1   15    4   25 o  113.600   1.7741  129.235   4.0284  131.533   5.8141  127.114   5.5868  114.568   2.5374  112.632   2.4801 1.935890 3.548125 
1 1 1   15    4   26 o  116.147   1.8121  135.212   4.2089  132.569   5.9336  137.888   5.9712  115.003   2.5798  117.292   2.5454 -2.288376 3.624143 
1 1 1   15    4   27 o   91.210   2.1165   83.416   3.7394   83.127   4.7289   83.899   6.1088   91.042   2.5971   91.378   3.3426 -0.3354797 4.232956 
1 1 1   15    4   28 o   96.281   1.9453   93.340   3.7168   95.653   4.9916   90.462   5.5683   97.648   2.5559   94.914   2.9333 2.734085 3.890654 
1 1 1   15    4   29 o   87.730   2.0087   77.817   3.4901   81.161   4.6837   73.641   5.2334   89.897   2.6051   85.562   3.0582 4.334694 4.017359 
1 1 1   15    4   30 o   59.185   2.4872   35.802   2.8828   37.945   3.7845   32.840   4.4496   61.384   3.0826   56.985   3.9041 4.398743 4.974418 
1 1 1   15    4   31 o   76.231   1.9543   59.026   2.9540   51.369   4.2448   66.216   4.1134   71.353   2.9745   81.109   2.5357 -9.756531 3.908671 
1 1 1   15    4   32 f   74.973   1.9677   55.500   2.8891   63.053   4.6871   50.872   3.6690   78.940   2.9688   71.007   2.5835 7.933128 3.935500 
1 1 1   15    4   33 o   28.312   4.2470   8.7303   2.3347   10.553   3.4183   7.1371   3.1963   31.228   5.6834   25.396   6.3123 5.831301 8.493915 
1 1 1   15    4   34 o   65.699   2.5365   45.330   3.2477   51.147   4.3378   37.910   4.8992   70.837   3.0618   60.560   4.0449 10.27694 5.073082 
1 1 1   15    4   35 o   59.977   3.1800   37.809   3.8099   40.020   5.4065   35.628   5.3698   61.798   4.3744   58.157   4.6167 3.640877 6.359952 
1 1 1   15    4   36 o   66.369   4.5916   52.081   5.6822   60.065   7.3218   39.992   9.0100   74.743   4.8980   57.994   7.7680 16.74898 9.183257 
1 1 1   15    4   37 o   25.502   10.574   0.0000   0.0000  ?   ?    8.6072   8.8374  ?   ?    25.502   10.574      ?      ? 
1 1 1   15    4   38 o   22.222   9.8916   0.0000   0.0000  ?   ?    5.2647   8.9077  ?   ?    22.222   9.8916      ?      ? 
1 1 1   15    5    0 o  347.217   5.3801  1208.59   37.321  1211.21   52.796  1205.98   52.765  347.594   7.6025  346.840   7.6146 0.000000 0.000000 
1 1 1   15    5    1 o  301.607   3.5918  911.857   21.497  921.596   28.748  899.504   32.377  303.455   4.7368  299.759   5.4006 3.695679 7.183548 
1 1 1   15    5    2 o  463.232   5.4120  2145.80   49.480  2122.64   64.758  2178.30   76.698  460.310   7.0342  466.153   8.2267 -5.842987 10.82393 
1 1 1   15    5    3 f  119.367   1.8773  142.550   4.4808  144.176   6.2913  140.876   6.3832  120.058   2.6201  118.676   2.6893 1.382408 3.754659 
1 1 1   15    5    4 o  143.613   2.4680  207.003   6.6077  204.496   11.663  208.188   8.0187  142.959   4.0793  144.267   2.7791 -1.308121 4.935973 
1 1 1   15    5    5 o  214.604   2.4877  460.764   10.677  460.081   15.088  461.449   15.112  214.445   3.5178  214.763   3.5184 -0.3184509 4.975354 
1 1 1   15    5    6 o  251.710   2.8348  633.966   14.271  636.907   20.264  631.071   20.100  252.289   4.0160  251.131   4.0019 1.157852 5.669561 
1 1 1   15    5    7 o  477.753   5.1638  2287.66   49.339  2280.29   69.539  2295.14   70.016  476.980   7.2896  478.526   7.3158 -1.545685 10.32757 
1 1 1   15    5    8 o  136.598   1.9834  186.543   5.4166  182.693   7.5320  190.667   7.7951  135.139   2.7867  138.056   2.8232 -2.917099 3.966892 
1 1 1   15    5    9 o  450.697   5.6397  2036.77   50.812  2076.85   73.225  1999.55   70.567  454.958   8.0474  446.437   7.9034 8.521088 11.27941 
1 1 1   15    5   10 o  206.083   2.7979  425.068   11.532  421.185   16.247  429.011   16.370  205.135   3.9601  207.032   3.9535 -1.897278 5.595799 
1 1 1   15    5   11 o  137.464   1.9947  189.060   5.4837  186.692   7.7411  191.445   7.7693  136.599   2.8335  138.328   2.8083 -1.728561 3.989385 
1 1 1   15    5   12 o  228.467   2.8413  523.167   12.862  526.851   17.094  518.360   19.526  229.414   3.7256  227.519   4.2910 1.894577 5.682658 
1 1 1   15    5   13 o  160.565   2.2801  258.324   7.2288  256.120   11.123  259.935   9.5111  159.961   3.4769  161.169   2.9506 -1.208282 4.560143 
1 1 1   15    5   14 o  218.926   2.9154  480.073   12.765  483.029   18.022  477.096   18.082  219.604   4.1034  218.248   4.1426 1.356171 5.830826 
1 1 1   15    5   15 o   61.663   2.6421   39.205   3.1202   33.749   5.0028   42.679   3.9917   58.032   4.3103   65.294   3.0567 -7.261940 5.284165 
1 1 1   15    5   16 o  100.316   1.7885  100.669   3.5869  102.414   5.1573   99.035   4.9921  101.157   2.5491   99.475   2.5092 1.681633 3.576913 
1 1 1   15    5   17 o  176.603   2.3199  309.165   8.0203  327.639   12.885  297.480   10.248  180.841   3.5624  172.365   2.9726 8.475891 4.639771 
1 1 1   15    5   18 o  209.694   2.4231  440.230   10.156  449.974   14.666  431.253   14.078  211.918   3.4604  207.471   3.3927 4.447327 4.846117 
1 1 1   15    5   19 o   72.565   1.8695   52.727   2.7103   55.973   3.8607   49.571   3.8058   74.770   2.5817   70.360   2.7045 4.409866 3.738965 
1 1 1   15    5   20 o  123.362   2.6462  157.696   6.1426  169.558   7.6728  136.525   10.251  130.102   2.9487  116.621   4.3948 13.48120 5.292393 
1 1 1   15    5   21 o  110.688   1.7436  122.209   3.8521  130.594   5.6690  115.016   5.2505  114.201   2.4820  107.176   2.4495 7.025375 3.487181 
1 1 1   15    5   22 o   42.333   2.7456   17.974   2.3235   18.514   3.3479   17.472   3.2273   42.945   3.8979   41.720   3.8677 1.224751 5.491175 
1 1 1   15    5   23 o   67.203   2.6097   45.220   3.4738   46.144   5.3173   44.533   4.5882   67.784   3.9222   66.623   3.4434 1.161110 5.219315 
1 1 1   15    5   24 o  102.887   1.7657  105.734   3.6263  110.954   5.3348  101.250   4.9442  105.239   2.5346  100.536   2.4589 4.702194 3.531373 
1 1 1   15    5   25 o   54.598   2.5249   29.305   2.6782   32.540   4.4329   27.446   3.3609   56.898   3.8955   52.298   3.2132 4.600262 5.049751 
1 1 1   15    5   26 o  125.745   1.8258  158.414   4.5898  161.128   6.6064  155.882   6.3814  126.783   2.6054  124.708   2.5585 2.075447 3.651594 
1 1 1   15    5   27 o   66.306   2.2221   43.866   2.9276   41.769   3.8878   46.613   4.4493   64.499   3.0138   68.113   3.2661 -3.614136 4.444184 
1 1 1   15    5   28 o   89.619   2.0760   80.548   3.7183   83.876   5.3841   77.513   5.1412   91.385   2.9459   87.853   2.9260 3.532059 4.152066 
1 1 1   15    5   29 o   65.432   2.1222   43.160   2.7703   39.892   3.9322   46.381   3.9036   62.952   3.1232   67.913   2.8740 -4.961433 4.244309 
1 1 1   15    5   30 o   66.628   2.2504   44.903   2.9613   45.859   3.9156   43.625   4.5262   67.503   2.9003   65.753   3.4418 1.749611 4.500860 
1 1 1   15    5   31 o   22.426   4.6319   5.3471   2.2218   6.2312   3.1689   4.4923   3.1160   24.027   6.4555   20.826   6.6442 3.200394 9.263833 
1 1 1   15    5   32 o   33.782   4.3031   13.281   2.7049   6.7202   3.9970   18.824   3.6740   24.732   7.4613   42.832   4.2888 -18.09982 8.606103 
1 1 1   15    5   33 o   44.309   2.9755   20.259   2.6306   21.940   3.7364   18.606   3.7044   46.184   4.0451   42.433   4.3649 3.750668 5.951098 
1 1 1   15    5   34 o   37.674   4.7009   15.176   3.0437   14.531   3.5308   17.042   6.0052   37.228   4.7421   38.120   8.1184 -0.8914185 9.401895 
1 1 1   15    5   35 o   29.301   5.4150   10.208   3.2576   12.556   4.6574   7.9594   4.5581   32.774   7.2956   25.828   8.0038 6.945772 10.82992 
1 1 1   15    5   36 o   29.742   6.6767   12.098   4.4440   12.930   5.3350   10.212   8.0316   32.043   8.2710   27.440   10.483 4.602831 13.35336 
1 1 1   15    5   37 o   25.762   10.544   0.0000   0.0000  ?   ?    9.2786   8.6519  ?   ?    25.762   10.544      ?      ? 
1 1 1   15    6    0 o  153.659   2.8609  236.697   8.7725  237.360   12.193  235.986   12.632  153.890   3.9673  153.429   4.1230 0.000000 0.000000 
1 1 1   15    6    1 o  330.176   3.6135  1091.04   23.859  1101.09   34.050  1081.34   33.443  331.668   5.1331  328.684   5.0874 2.984711 7.227050 
1 1 1   15    6    2 o  290.011   3.2092  841.618   18.613  848.161   26.515  835.262   26.134  291.122   4.5540  288.901   4.5229 2.220734 6.418388 
1 1 1   15    6    3 o  394.540   4.2846  1558.45   33.804  1575.68   48.300  1541.90   47.327  396.675   6.0881  392.406   6.0304 4.269379 8.569187 
1 1 1   15    6    4 o  134.486   2.2646  180.984   6.0850  179.803   8.7896  182.070   8.4326  134.063   3.2782  134.908   3.1253 -0.8449554 4.529216 
1 1 1   15    6    5 o  233.341   3.0931  544.895   14.435  545.113   20.456  544.679   20.372  233.387   4.3825  233.295   4.3661 0.9231567E-01 6.186179 
1 1 1   15    6    6 o  160.072   2.2580  254.863   7.1066  248.587   9.1875  264.212   11.213  157.638   2.9141  162.505   3.4500 -4.867096 4.516010 
1 1 1   15    6    7 o  278.142   3.1161  773.081   17.313  798.434   25.247  750.573   23.788  282.436   4.4695  273.847   4.3432 8.588867 6.232165 
1 1 1   15    6    8 o  172.611   2.1770  297.844   7.5116  290.949   10.418  305.310   10.841  170.532   3.0546  174.689   3.1028 -4.156677 4.354063 
1 1 1   15    6    9 o  122.124   2.2065  148.923   5.3823  155.030   7.8584  143.526   7.3870  124.477   3.1566  119.771   3.0838 4.705925 4.412925 
1 1 1   15    6   10 o  311.397   3.7190  969.003   22.851  957.352   29.879  985.420   35.468  309.189   4.8318  313.605   5.6549 -4.416260 7.438039 
1 1 1   15    6   11 o   72.505   2.3696   52.923   3.4124   59.306   4.7848   46.316   4.8681   76.984   3.1076   68.026   3.5781 8.958702 4.739225 
1 1 1   15    6   12 o  354.951   4.1982  1260.73   29.409  1247.52   38.486  1279.26   45.592  352.797   5.4543  357.105   6.3835 -4.307953 8.396370 
1 1 1   15    6   13 f  252.590   2.8489  638.567   14.387  649.286   20.696  628.544   20.013  254.637   4.0638  250.542   3.9939 4.094528 5.697891 
1 1 1   15    6   14 o  164.655   2.3793  271.127   7.8243  265.975   10.740  276.952   11.421  162.995   3.2947  166.316   3.4336 -3.321167 4.758673 
1 1 1   15    6   15 o  110.727   2.0212  122.490   4.3801  123.836   6.9698  121.612   5.6309  111.218   3.1334  110.235   2.5541 0.9821548 4.042469 
1 1 1   15    6   16 o  190.265   2.2616  362.337   8.6018  368.056   12.396  357.026   11.946  191.710   3.2330  188.821   3.1633 2.888519 4.523145 
1 1 1   15    6   17 o  107.662   2.3473  112.984   4.4685  122.785   8.8294  109.610   5.1809  110.677   3.9888  104.647   2.4754 6.029930 4.694508 
1 1 1   15    6   18 o   73.014   2.1961   52.742   3.0969   55.884   5.1581   50.971   3.8725   74.679   3.4535   71.349   2.7138 3.330093 4.392189 
1 1 1   15    6   19 o  163.980   2.0347  268.689   6.6623  279.783   9.7632  259.022   9.1139  167.137   2.9207  160.823   2.8335 6.313416 4.069343 
1 1 1   15    6   20 o   96.892   2.2220   93.637   4.2046   92.106   5.3722   96.056   6.7547   95.895   2.8011   97.889   3.4502 -1.993874 4.444087 
1 1 1   15    6   21 o   73.893   1.8694   54.690   2.7625   54.034   3.9051   55.347   3.9085   73.449   2.6584   74.337   2.6289 -0.8886108 3.738722 
1 1 1   15    6   22 o   93.618   1.7594   87.781   3.2942   87.920   4.6789   87.644   4.6388   93.691   2.4970   93.545   2.4795 0.1458206 3.518893 
1 1 1   15    6   23 o  124.645   2.3360  154.307   5.7074  163.363   9.1308  148.500   7.3119  127.584   3.5783  121.706   3.0039 5.877853 4.672052 
1 1 1   15    6   24 f  174.311   2.1369  303.819   7.4331  316.615   10.961  292.924   10.114  177.690   3.0843  170.932   2.9585 6.758209 4.273836 
1 1 1   15    6   25 o   58.342   2.3171   34.905   2.6454   28.718   3.9195   40.081   3.5852   53.464   3.6655   63.220   2.8354 -9.756367 4.634182 
1 1 1   15    6   26 o   92.731   1.8957   86.079   3.4799   87.172   5.3299   85.267   4.5943   93.226   2.8586   92.235   2.4905 0.9908371 3.791317 
1 1 1   15    6   27 f   99.893   1.9871  100.135   3.9697  100.899   5.6494   99.390   5.5794  100.268   2.8171   99.517   2.8032 0.7508087 3.974208 
1 1 1   15    6   28 o   82.541   1.9664   68.469   3.2418   69.886   4.5001   66.941   4.6742   83.439   2.6966   81.643   2.8626 1.796501 3.932705 
1 1 1   15    6   29 o   74.063   1.9019   55.196   2.8125   51.552   3.9761   58.846   3.9789   71.601   2.7766   76.525   2.5998 -4.923729 3.803713 
1 1 1   15    6   30 o   76.232   2.1261   58.505   3.2351   58.048   4.4298   59.027   4.7358   75.930   2.9171   76.534   3.0939 -0.6044388 4.252260 
1 1 1   15    6   31 o   50.971   2.3762   26.309   2.4191   24.653   3.4075   27.992   3.4351   49.336   3.4533   52.606   3.2649 -3.269981 4.752365 
1 1 1   15    6   32 o   27.302   4.3608   7.7358   2.2967   10.654   3.7252   5.9464   2.9171   31.295   6.1715   23.309   6.1627 7.986063 8.721622 
1 1 1   15    6   33 f   80.362   3.5239   67.103   3.8156   66.959   4.0986   68.039   10.449   81.353   2.5190   79.372   6.5822 1.981522 7.047757 
1 1 1   15    6   34 o   21.349   5.7220   4.7153   3.2586   6.2039   3.4974  -5.0799   8.9716   23.350   6.9665   19.347   9.0793 4.003492 11.44403 
1 1 1   15    6   35 o   44.960   3.7970   21.740   3.4060   23.687   4.8714   19.878   4.7641   47.040   5.1779   42.880   5.5552 4.159832 7.594082 
1 1 1   15    6   36 o   48.433   9.5898   0.0000   0.0000  ?   ?    30.764   8.9589  ?   ?    48.433   9.5898      ?      ? 
1 1 1   15    6   37 o   27.303   11.002   0.0000   0.0000  ?   ?    11.459   9.2466  ?   ?    27.303   11.002      ?      ? 
1 1 1   15    7    0 o  185.378   3.1741  344.099   11.740  338.554   16.180  350.265   17.062  183.807   4.4069  186.950   4.5692 0.000000 0.000000 
1 1 1   15    7    1 o  282.705   3.1530  799.804   17.827  796.829   25.119  802.823   25.305  282.176   4.4509  283.234   4.4671 -1.058472 6.306005 
1 1 1   15    7    2 o  496.030   5.3517  2465.80   53.091  2476.12   75.388  2455.65   74.781  497.058   7.5834  495.003   7.5536 2.055084 10.70350 
1 1 1   15    7    3 o  408.850   4.4548  1674.17   36.427  1679.93   51.652  1668.47   51.380  409.549   6.3059  408.151   6.2943 1.398315 8.909684 
1 1 1   15    7    4 o  336.613   3.6903  1133.98   24.838  1118.81   34.660  1149.99   35.610  334.302   5.1840  338.924   5.2534 -4.622192 7.380507 
1 1 1   15    7    5 o  266.189   3.2327  709.084   17.020  709.994   26.089  708.410   22.457  266.320   4.8981  266.058   4.2203 0.2619019 6.465501 
1 1 1   15    7    6 o  204.135   2.4098  416.779   9.8361  423.717   14.102  410.204   13.727  205.788   3.4262  202.481   3.3896 3.306961 4.819616 
1 1 1   15    7    7 o  238.738   2.9387  570.247   13.899  568.990   18.422  571.909   21.177  238.447   3.8628  239.029   4.4298 -0.5830231 5.877430 
1 1 1   15    7    8 o  224.701   2.9857  505.350   13.416  508.130   19.150  502.670   18.801  225.307   4.2497  224.096   4.1949 1.210785 5.971375 
1 1 1   15    7    9 o  177.759   2.5749  316.001   9.1510  326.306   13.148  306.319   12.745  180.568   3.6406  174.950   3.6424 5.617661 5.149871 
1 1 1   15    7   10 o  390.857   4.5929  1535.45   35.664  1563.92   48.006  1500.37   53.279  394.979   6.0770  386.735   6.8883 8.244049 9.185790 
1 1 1   15    7   11 o   82.521   2.3129   69.388   3.7382   76.127   4.9710   60.617   5.6711   87.224   2.8495   77.818   3.6438 9.406044 4.625731 
1 1 1   15    7   12 o  284.056   3.4209  808.625   19.236  810.134   25.464  806.620   29.357  284.403   4.4767  283.710   5.1738 0.6929321 6.841729 
1 1 1   15    7   13 o  157.763   2.1535  249.783   6.7677  240.413   9.9167  257.951   9.2589  154.980   3.1994  160.547   2.8835 -5.567429 4.307069 
1 1 1   15    7   14 f   62.391   2.5545   38.996   3.1049   39.038   3.9667   38.929   4.9891   62.445   3.1762   62.337   4.0017 0.1076546 5.108984 
1 1 1   15    7   15 o  155.904   2.1909  243.487   6.7407  242.522   10.405  244.185   8.8486  155.623   3.3430  156.186   2.8327 -0.5632019 4.381797 
1 1 1   15    7   16 o  277.290   3.0838  770.453   17.093  786.859   24.664  755.291   23.711  280.121   4.4023  274.459   4.3196 5.662445 6.167614 
1 1 1   15    7   17 o  189.656   2.2443  360.185   8.5116  364.135   12.173  356.407   11.905  190.671   3.1922  188.640   3.1556 2.030701 4.488669 
1 1 1   15    7   18 o  129.831   1.9750  167.246   5.0198  176.178   8.0540  161.572   6.4191  132.624   3.0364  127.039   2.5264 5.584435 3.950021 
1 1 1   15    7   19 o  108.732   1.8611  118.616   4.0201  120.534   5.4067  116.245   6.0119  109.726   2.4637  107.738   2.7901 1.987251 3.722167 
1 1 1   15    7   20 o  158.266   2.3195  247.686   7.2796  276.859   11.224  226.502   9.5642  166.192   3.3767  150.340   3.1809 15.85161 4.638963 
1 1 1   15    7   21 o  150.266   2.2528  226.338   6.7585  226.656   9.8577  226.056   9.2841  150.355   3.2781  150.178   3.0910 0.1773529 4.505633 
1 1 1   15    7   22 o  142.459   2.8887  203.744   6.7317  203.988   14.599  203.678   7.5864  142.334   5.1284  142.583   2.6603 -0.2493744 5.777357 
1 1 1   15    7   23 o   61.099   2.3271   36.866   2.7364   35.410   3.4012   39.537   4.6076   59.438   2.8612   62.760   3.6708 -3.321949 4.654137 
1 1 1   15    7   24 o   36.028   3.5018   13.209   2.4104   17.076   3.5479   9.8940   3.2850   41.207   4.3050   30.849   5.5243 10.35781 7.003622 
1 1 1   15    7   25 o  160.599   2.0324  257.978   6.5128  268.451   9.6123  249.089   8.8552  163.594   2.9379  157.604   2.8093 5.989151 4.064886 
1 1 1   15    7   26 f   60.828   2.4358   37.227   2.8513   36.967   4.7166   37.377   3.5795   60.622   3.8901   61.035   2.9324 -0.4127007 4.871541 
1 1 1   15    7   27 o  105.017   2.1799  111.471   4.3744  113.218   5.4591  108.335   7.3119  106.243   2.5691  103.789   3.5225 2.454086 4.359842 
1 1 1   15    7   28 o   86.745   1.8792   75.324   3.2551   79.378   4.7699   71.790   4.4532   88.920   2.6821   84.570   2.6329 4.350426 3.758435 
1 1 1   15    7   29 o  116.791   2.0042  136.831   4.5717  138.927   7.3232  135.492   5.8522  117.450   3.1176  116.132   2.5196 1.318779 4.008462 
1 1 1   15    7   30 o   59.108   2.4260   35.427   2.8564   37.273   3.9384   33.377   4.1490   60.771   3.2404   57.444   3.6113 3.327278 4.851961 
1 1 1   15    7   31 o   51.587   2.5084   27.080   2.5572   27.609   3.3867   26.379   3.9005   52.234   3.2418   50.939   3.8286 1.294994 5.016706 
1 1 1   15    7   32 o   85.678   1.7438   74.115   2.9872   73.652   4.2698   74.559   4.1806   85.405   2.4997   85.951   2.4320 -0.5459976 3.487585 
1 1 1   15    7   33 o   43.390   3.3385   20.096   2.7015   21.062   3.3283   18.231   4.6250   45.307   3.6730   41.472   5.5760 3.835182 6.677012 
1 1 1   15    7   34 o   63.327   3.1371   42.238   3.5308   42.587   4.1557   41.335   6.6952   64.468   3.2231   62.187   5.3831 2.280720 6.274233 
1 1 1   15    7   35 o   51.408   4.2432   29.559   4.2272   36.443   5.8978   22.285   6.0621   58.358   5.0531   44.457   6.8179 13.90119 8.486335 
1 1 1   15    7   36 o   25.631   8.2412   0.0000   0.0000  ?   ?    8.2406   4.7871  ?   ?    25.631   8.2412      ?      ? 
1 1 1   15    7   37 o   42.423   5.8497   0.0000   0.0000  ?   ?    20.364   4.9632  ?   ?    42.423   5.8497      ?      ? 
1 1 1   15    8    0 o  445.880   6.8437  1992.12   60.903  1941.32   83.882  2048.77   88.569  439.888   9.5444  451.873   9.8106 0.000000 0.000000 
1 1 1   15    8    1 o  227.918   2.6187  519.663   11.935  513.855   16.721  525.696   17.042  226.621   3.6892  229.216   3.7174 -2.595139 5.237345 
1 1 1   15    8    2 o  374.176   4.4039  1400.92   32.569  1411.54   50.134  1393.17   42.841  375.357   6.6782  372.995   5.7428 2.361267 8.807883 
1 1 1   15    8    3 o  326.801   3.8740  1070.18   25.089  1063.23   38.082  1075.51   33.348  325.834   5.8438  327.768   5.0872 -1.933838 7.747902 
1 1 1   15    8    4 o  346.136   4.0884  1201.34   28.063  1188.52   42.424  1211.31   37.420  344.458   6.1581  347.814   5.3793 -3.356598 8.176712 
1 1 1   15    8    5 f  376.891   5.0579  1413.96   35.560  1451.42   63.278  1396.66   42.991  380.354   8.3183  373.428   5.7563 6.926331 10.11578 
1 1 1   15    8    6 o  311.479   3.4384  971.350   21.420  971.576   30.338  971.127   30.247  311.515   4.8694  311.444   4.8559 0.7098389E-01 6.876869 
1 1 1   15    8    7 o   98.101   2.1184   96.448   4.1313   97.830   5.5674   94.754   6.1630   98.888   2.8150   97.315   3.1665 1.572372 4.236856 
1 1 1   15    8    8 o  408.867   4.8185  1663.91   38.641  1738.31   61.538  1615.47   49.648  416.259   7.3918  401.476   6.1832 14.78278 9.636982 
1 1 1   15    8    9 o  122.727   1.9803  150.249   4.8535  140.816   6.6632  160.910   7.0838  118.635   2.8083  126.818   2.7929 -8.183029 3.960648 
1 1 1   15    8   10 o  119.966   1.9429  143.466   4.6531  134.406   6.3571  153.922   6.8292  115.902   2.7424  124.031   2.7530 -8.129547 3.885895 
1 1 1   15    8   11 o   79.063   2.1547   62.683   3.3957   68.736   4.8093   56.665   4.7952   82.880   2.9014   75.247   3.1863 7.633400 4.309369 
1 1 1   15    8   12 f  110.030   2.5425  115.490   5.4295   99.009   6.7527  145.631   9.1320   99.455   3.3948  120.605   3.7859 -21.14976 5.085086 
1 1 1   15    8   13 o  216.369   3.1012  472.486   12.698  479.777   15.673  458.556   21.663  218.889   3.5800  213.849   5.0650 5.040741 6.202485 
1 1 1   15    8   14 o  158.467   2.3367  251.444   7.4056  252.385   10.443  250.492   10.503  158.766   3.2889  158.167   3.3202 0.5984650 4.673435 
1 1 1   15    8   15 f  127.980   2.0418  163.326   5.1310  167.343   8.1093  160.644   6.6261  129.274   3.1365  126.687   2.6151 2.587898 4.083686 
1 1 1   15    8   16 o  111.514   1.7655  124.408   3.9364  128.771   5.6317  120.239   5.5044  113.426   2.4825  109.603   2.5111 3.822922 3.531075 
1 1 1   15    8   17 o   47.973   2.5310   23.047   2.4261   21.650   3.3858   24.522   3.4780   46.478   3.6423   49.469   3.5154 -2.990841 5.062041 
1 1 1   15    8   18 f   89.159   2.1850   77.530   3.6201   85.276   6.5909   74.184   4.3321   92.238   3.5728   86.081   2.5163 6.157372 4.369939 
1 1 1   15    8   19 o  180.037   2.6688  328.895   9.1914  338.889   11.532  311.486   15.220  183.910   3.1352  176.164   4.3198 7.746124 5.337582 
1 1 1   15    8   20 o  113.058   2.0254  128.016   4.5776  127.073   6.3654  129.027   6.5878  112.630   2.8258  113.487   2.9025 -0.8570557 4.050874 
1 1 1   15    8   21 o  114.508   1.7674  130.360   4.0319  142.942   6.0325  120.203   5.4204  119.463   2.5248  109.553   2.4739 9.909821 3.534803 
1 1 1   15    8   22 o   39.848   3.1179   16.333   2.4264   13.002   3.5594   19.223   3.3163   35.937   4.9522   43.758   3.7894 -7.820480 6.235718 
1 1 1   15    8   23 f  108.233   1.9375  117.309   4.1297  116.921   5.3850  117.862   6.4347  108.035   2.4922  108.430   2.9672 -0.3942337 3.875003 
1 1 1   15    8   24 o   71.976   1.9713   51.861   2.8351   48.894   3.9330   55.072   4.0904   69.834   2.8160   74.119   2.7594 -4.284569 3.942569 
1 1 1   15    8   25 o  114.355   1.7955  130.695   4.0970  136.372   6.0453  125.873   5.5718  116.640   2.5914  112.071   2.4858 4.569489 3.590959 
1 1 1   15    8   26 o  108.687   2.4007  116.217   4.5947  123.961   9.0942  113.563   5.3242  110.947   4.0985  106.426   2.5013 4.520630 4.801477 
1 1 1   15    8   27 o  111.515   2.4807  125.677   5.4171  128.137   7.0217  122.061   8.5139  112.939   3.1086  110.092   3.8667 2.847305 4.961358 
1 1 1   15    8   28 o   63.405   2.1838   40.338   2.7643   41.859   4.0585   39.023   3.7753   64.510   3.1456   62.300   3.0300 2.210274 4.367590 
1 1 1   15    8   29 o  104.743   2.1749  109.676   4.4269  113.785   7.2240  107.205   5.6021  106.223   3.4004  103.263   2.7125 2.960350 4.349740 
1 1 1   15    8   30 o   90.199   1.9414   82.472   3.4787   88.463   4.7730   75.683   5.0808   93.762   2.5453   86.637   2.9322 7.125221 3.882838 
1 1 1   15    8   31 o   59.575   2.0791   35.868   2.4771   35.527   3.5010   36.210   3.5053   59.289   2.9525   59.861   2.9279 -0.5723038 4.158106 
1 1 1   15    8   32 o   82.160   2.0545   68.956   3.3145   71.530   4.3449   65.374   5.1264   84.124   2.5824   80.197   3.1961 3.927528 4.109042 
1 1 1   15    8   33 f   20.464   5.4854   3.8479   3.0821   3.5625   4.2007   4.1806   4.5360   19.910   7.5890   21.018   7.9225 -1.107964 10.97080 
1 1 1   15    8   34 o   73.716   2.5250   55.887   3.6106   55.453   4.5762   56.603   5.8765   73.607   3.1085   73.826   3.9800 -0.2190552 5.050084 
1 1 1   15    8   35 o   40.935   4.9479   0.0000   0.0000  ?   ?    17.949   4.0509  ?   ?    40.935   4.9479      ?      ? 
1 1 1   15    8   36 o   41.417   5.7944   0.0000   0.0000  ?   ?    19.039   4.7997  ?   ?    41.417   5.7944      ?      ? 
1 1 1   15    8   37 o   33.187   7.4550   0.0000   0.0000  ?   ?    13.748   4.8269  ?   ?    33.187   7.4550      ?      ? 
1 1 1   15    9    0 o   90.981   3.0220   83.957   5.4017   99.549   7.6711   68.622   7.6077   99.533   3.8662   82.428   4.6456 0.000000 0.000000 
1 1 1   15    9    1 o  315.229   3.7522  996.268   23.453  984.746   35.463  1005.22   31.268  313.580   5.6546  316.878   4.9337 -3.298584 7.504381 
1 1 1   15    9    2 o  137.332   2.1444  188.924   5.8408  186.753   8.8234  190.618   7.7927  136.625   3.2291  138.039   2.8226 -1.414429 4.288836 
1 1 1   15    9    3 o  158.920   2.2533  252.096   7.0711  256.290   10.946  249.094   9.2630  160.046   3.4198  157.795   2.9351 2.251312 4.506664 
1 1 1   15    9    4 o  329.242   3.9088  1085.76   25.478  1084.90   38.887  1086.40   33.726  329.093   5.9081  329.391   5.1194 -0.2982483 7.817558 
1 1 1   15    9    5 o  348.688   4.9683  1201.06   33.281  1282.44   56.227  1157.17   41.292  357.533   7.8632  339.843   6.0751 17.68976 9.936638 
1 1 1   15    9    6 o  390.702   5.4436  1533.45   42.367  1363.33   59.415  1709.43   60.429  368.567   8.0602  412.837   7.3187 -44.27002 10.88720 
1 1 1   15    9    7 o  146.609   2.4804  213.742   6.8682  219.212   11.929  211.031   8.4001  147.986   4.0305  145.232   2.8920 2.753601 4.960705 
1 1 1   15    9    8 o  110.534   2.0922  122.836   4.6026  111.512   6.6130  133.476   6.4099  105.566   3.1322  115.503   2.7748 -9.936966 4.184482 
1 1 1   15    9    9 o  204.651   2.4295  419.163   9.9438  420.708   14.135  417.649   13.991  205.024   3.4471  204.278   3.4246 0.7456512 4.859085 
1 1 1   15    9   10 o  249.888   3.0449  627.072   15.131  607.695   22.440  643.227   20.490  246.317   4.5550  253.459   4.0420 -7.141983 6.089822 
1 1 1   15    9   11 o  207.508   2.6098  431.258   10.741  429.657   16.257  432.499   14.310  207.152   3.9240  207.865   3.4420 -0.7139587 5.219669 
1 1 1   15    9   12 o  445.990   6.3097  1975.49   54.110  1902.43   67.220  2109.96   91.198  434.884   7.7285  457.096   9.9758 -22.21219 12.61933 
1 1 1   15    9   13 o  250.093   3.4867  619.500   16.144  607.244   19.359  647.493   29.256  246.206   3.9314  253.979   5.7595 -7.772766 6.973327 
1 1 1   15    9   14 o  226.024   2.5841  511.733   11.681  510.521   16.483  512.957   16.557  225.755   3.6505  226.293   3.6584 -0.5371094 5.168221 
1 1 1   15    9   15 o  110.350   2.2860  124.264   4.7112  115.352   8.1497  128.737   5.7736  107.291   3.7980  113.409   2.5455 -6.118530 4.572087 
1 1 1   15    9   16 o   88.971   1.7948   79.256   3.1927   80.084   4.4736   78.397   4.5579   89.446   2.5007   88.496   2.5752 0.9496155 3.589588 
1 1 1   15    9   17 o  117.098   1.7757  136.739   4.1496  145.521   6.1195  129.265   5.6459  120.563   2.5379  113.633   2.4843 6.930702 3.551374 
1 1 1   15    9   18 o   49.544   2.8149   24.900   2.6768   25.673   3.3732   23.585   4.3992   50.616   3.3321   48.472   4.5379 2.144836 5.629882 
1 1 1   15    9   19 o   52.812   2.6705   27.927   2.8058   24.165   3.8777   32.061   4.0649   49.079   3.9505   56.546   3.5943 -7.467583 5.340923 
1 1 1   15    9   20 o  131.046   1.9785  172.314   5.1438  174.241   6.8737  169.860   7.7545  131.896   2.6057  130.196   2.9780 1.700348 3.957075 
1 1 1   15    9   21 o  131.248   1.9423  171.260   5.0328  180.640   7.8551  164.729   6.5551  134.256   2.9254  128.240   2.5558 6.015854 3.884597 
1 1 1   15    9   22 o  115.282   1.8847  133.406   4.3376  140.048   6.0661  126.455   6.2049  118.233   2.5653  112.332   2.7619 5.900757 3.769454 
1 1 1   15    9   23 o  127.873   2.0084  164.081   5.0833  165.192   6.7347  162.610   7.7494  128.399   2.6226  127.347   3.0426 1.051437 4.016889 
1 1 1   15    9   24 o   14.493   4.5582  -1.2757   2.5973  -1.0563   3.2969  -1.6347   4.2168   13.730   6.0746   15.255   6.7976 -1.524472 9.116416 
1 1 1   15    9   25 o  102.037   1.8075  104.359   3.6872  104.449   5.2930  104.275   5.1393  102.077   2.5927  101.998   2.5193 0.7809448E-01 3.615098 
1 1 1   15    9   26 o  160.764   2.5394  266.114   7.9172  291.381   10.337  230.250   12.315  170.348   3.0339  151.180   4.0729 19.16885 5.078715 
1 1 1   15    9   27 o  115.321   1.8160  133.466   4.1869  132.006   5.9822  134.868   5.8621  114.696   2.6078  115.945   2.5280 -1.249054 3.631996 
1 1 1   15    9   28 o   91.050   1.8139   83.155   3.2954   84.901   4.8492   81.656   4.4922   91.925   2.6376   90.174   2.4908 1.750725 3.627826 
1 1 1   15    9   29 o   54.992   2.5848   30.148   2.8114   33.163   4.3832   28.040   3.6644   57.271   3.8267   52.713   3.4758 4.558067 5.169610 
1 1 1   15    9   30 o   66.504   2.1965   44.581   2.8914   44.085   3.8150   45.251   4.4320   66.114   2.8852   66.893   3.3127 -0.7783661 4.393003 
1 1 1   15    9   31 o   17.745   4.7673   2.4919   2.3255   3.1583   3.5039   1.9674   3.1089   18.888   6.9939   16.603   6.4803 2.284819 9.534648 
1 1 1   15    9   32 o   23.185   4.9031   5.9490   2.7442   8.9427   3.5822   1.6963   4.2695   28.419   6.4489   17.952   7.3873 10.46710 9.806151 
1 1 1   15    9   33 o   19.438   5.3472   3.1695   2.9775   2.7540   4.0123   3.6788   4.4422   18.638   7.3400   20.239   7.7778 -1.600554 10.69438 
1 1 1   15    9   34 o   39.207   4.5766   17.652   3.0832   15.935   5.7200   18.355   3.6604   36.556   8.0413   41.858   4.3725 -5.301842 9.153165 
1 1 1   15    9   35 o   30.317   5.9072   0.0000   0.0000  ?   ?    10.428   3.4540  ?   ?    30.317   5.9072      ?      ? 
1 1 1   15    9   36 o   29.825   7.7584   0.0000   0.0000  ?   ?    11.140   4.6711  ?   ?    29.825   7.7584      ?      ? 
1 1 1   15    9   37 o   39.832   6.2666   0.0000   0.0000  ?   ?    18.529   4.9923  ?   ?    39.832   6.2666      ?      ? 
1 1 1   15   10    0 o  379.038   7.1838  1452.54   51.613  1472.86   63.926  1414.49   87.478  383.170   8.3505  374.907   11.692 0.000000 0.000000 
1 1 1   15   10    1 o  231.780   2.8815  536.591   13.184  544.330   20.419  531.056   17.266  233.195   4.3780  230.364   3.7476 2.830887 5.762947 
1 1 1   15   10    2 o  216.871   2.7352  470.345   11.733  473.032   18.004  468.362   15.468  217.396   4.1408  216.345   3.5749 1.051239 5.470498 
1 1 1   15   10    3 o  200.174   2.5762  398.603   10.130  413.357   16.030  388.792   13.072  203.227   3.9439  197.120   3.3156 6.107269 5.152456 
1 1 1   15   10    4 o  222.469   2.7721  494.792   12.213  491.435   16.152  499.275   18.662  221.602   3.6443  223.337   4.1781 -1.734909 5.544123 
1 1 1   15   10    5 o  241.178   3.1497  579.545   15.136  551.790   20.376  613.722   22.611  234.773   4.3394  247.584   4.5662 -12.81035 6.299302 
1 1 1   15   10    6 f   73.694   2.9168   58.000   4.0226   39.739   6.2007   71.269   5.2858   62.992   4.9218   84.395   3.1316 -21.40346 5.833640 
1 1 1   15   10    7 o  325.572   4.3806  1066.91   27.052  1049.26   46.087  1076.19   33.413  323.375   7.1259  327.769   5.0971 -4.393982 8.761209 
1 1 1   15   10    8 o  161.451   2.2840  259.635   7.2634  267.784   11.379  254.030   9.4360  163.569   3.4782  159.332   2.9611 4.236404 4.567967 
1 1 1   15   10    9 o  250.880   2.8366  629.927   14.229  640.399   20.435  620.071   19.824  252.901   4.0401  248.859   3.9829 4.041748 5.673218 
1 1 1   15   10   10 o  111.068   1.8886  122.936   4.1868  114.970   5.7105  132.196   6.1565  107.193   2.6637  114.943   2.6781 -7.749992 3.777199 
1 1 1   15   10   11 o  257.197   3.5299  654.918   16.945  685.688   30.263  640.865   20.452  261.439   5.7878  252.956   4.0425 8.482712 7.059781 
1 1 1   15   10   12 o  160.592   2.3552  257.804   7.5584  269.279   10.958  247.388   10.440  163.995   3.3408  157.189   3.3207 6.805893 4.710462 
1 1 1   15   10   13 f  118.694   2.4988  140.512   5.8255  138.081   7.5267  144.145   9.2000  117.434   3.2046  119.953   3.8348 -2.518761 4.997555 
1 1 1   15   10   14 o  174.994   2.1324  306.607   7.4630  309.068   10.590  304.179   10.519  175.691   3.0139  174.296   3.0175 1.395172 4.264832 
1 1 1   15   10   15 o   88.351   2.0757   77.518   3.5963   81.348   5.7360   75.038   4.6163   90.125   3.1823   86.578   2.6659 3.546471 4.151403 
1 1 1   15   10   16 f  100.594   1.7387  100.975   3.4916   96.186   4.7636  106.535   5.1330   98.025   2.4298  103.162   2.4878 -5.136581 3.477494 
1 1 1   15   10   17 o   84.005   1.7635   70.573   2.9607   74.423   4.2585   66.970   4.1191   86.221   2.4695   81.788   2.5181 4.433060 3.526983 
1 1 1   15   10   18 o   78.640   1.8249   61.946   2.8689   62.904   4.0185   60.951   4.0971   79.262   2.5349   78.018   2.6258 1.243965 3.649742 
1 1 1   15   10   19 o   83.827   1.8788   70.763   3.1325   64.183   4.5184   76.853   4.3467   80.046   2.8224   87.608   2.4808 -7.562088 3.757668 
1 1 1   15   10   20 o   71.409   2.0969   49.676   2.9350   44.416   3.7269   58.262   4.7621   66.580   2.7988   76.237   3.1232 -9.656403 4.193783 
1 1 1   15   10   21 o  117.140   2.0438  137.497   4.7741  137.144   6.5028  137.910   7.0315  116.987   2.7793  117.293   2.9974 -0.3060379 4.087656 
1 1 1   15   10   22 o  139.939   1.9131  196.234   5.3543  196.699   7.5511  195.765   7.5933  140.107   2.6948  139.771   2.7163 0.3353424 3.826248 
1 1 1   15   10   23 o   65.958   2.2362   43.999   2.9239   47.396   3.9852   40.038   4.3031   68.755   2.8981   63.162   3.4064 5.593082 4.472417 
1 1 1   15   10   24 o   52.057   2.5460   27.350   2.6382   29.529   3.6669   25.011   3.7987   54.231   3.3808   49.883   3.8076 4.348251 5.091930 
1 1 1   15   10   25 o   84.193   1.8793   70.935   3.1602   73.797   4.6188   68.416   4.3331   85.784   2.6921   82.603   2.6229 3.180435 3.758584 
1 1 1   15   10   26 o   57.357   2.3134   33.062   2.6511   33.009   3.8361   33.110   3.6678   57.307   3.3470   57.408   3.1946 -0.1008072 4.626854 
1 1 1   15   10   27 o   96.039   2.0880   92.987   3.9875   89.332   5.8981   96.064   5.4116   94.268   3.1284   97.811   2.7663 -3.543694 4.176054 
1 1 1   15   10   28 o   60.981   2.2683   37.064   2.7435   40.518   4.2201   34.536   3.6107   63.397   3.3283   58.564   3.0827 4.833118 4.536591 
1 1 1   15   10   29 o   46.614   2.8352   21.655   2.6006   24.022   4.1387   20.111   3.3430   48.645   4.2540   44.583   3.7492 4.061832 5.670371 
1 1 1   15   10   30 f   87.948   1.9483   77.856   3.3868   77.131   4.4523   78.852   5.2176   87.516   2.5437   88.380   2.9518 -0.8638687 3.896593 
1 1 1   15   10   31 o   54.570   2.2157   30.227   2.4175   29.579   3.4299   30.866   3.4080   53.978   3.1772   55.163   3.0891 -1.184792 4.431327 
1 1 1   15   10   32 o   31.395   4.3394   10.176   2.5191   8.6591   3.0751   13.271   4.3926   28.175   5.6564   34.615   6.5823 -6.440186 8.678771 
1 1 1   15   10   33 f   26.680   5.1400   8.3766   2.8980   10.354   3.9307   6.0218   4.2896   30.194   6.6866   23.166   7.8082 7.027594 10.27997 
1 1 1   15   10   34 o   35.265   5.1654   0.0000   0.0000  ?   ?    13.297   3.6431  ?   ?    35.265   5.1654      ?      ? 
1 1 1   15   10   35 o   20.856   7.1381   0.0000   0.0000  ?   ?    4.9940   3.5849  ?   ?    20.856   7.1381      ?      ? 
1 1 1   15   10   36 o   18.037   7.9477   0.0000   0.0000  ?   ?    1.2866   5.5665  ?   ?    18.037   7.9477      ?      ? 
1 1 1   15   11    0 o  436.420   9.4824  1912.20   82.679  1912.20   82.679  ?   ?   436.420   9.4824  ?   ?  0.000000 0.000000 
1 1 1   15   11    1 o  401.471   5.3634  1606.34   40.237  1587.22   48.726  1647.33   71.343  397.971   6.1219  404.971   8.8084 -7.000427 10.72683 
1 1 1   15   11    2 o  337.169   3.9916  1140.24   26.696  1149.27   35.623  1128.66   40.318  338.736   5.2582  335.603   6.0069 3.133514 7.983157 
1 1 1   15   11    3 o  329.074   4.1782  1085.16   27.499  1083.25   38.847  1087.08   38.931  328.784   5.9077  329.364   5.9101 -0.5807800 8.356445 
1 1 1   15   11    4 o  250.448   3.2637  627.793   16.343  617.310   22.767  638.937   23.474  248.294   4.5846  252.602   4.6464 -4.307587 6.527474 
1 1 1   15   11    5 o  211.441   2.6786  447.647   11.227  446.330   17.036  448.659   14.927  211.152   4.0341  211.729   3.5251 -0.5769501 5.357244 
1 1 1   15   11    6 o  186.413   2.8391  350.006   9.9459  341.672   17.233  354.168   12.179  184.703   4.6651  188.124   3.2370 -3.421753 5.678123 
1 1 1   15   11    7 o  400.268   4.7249  1596.75   37.112  1662.09   58.966  1553.89   47.757  406.885   7.2460  393.650   6.0659 13.23511 9.449797 
1 1 1   15   11    8 o  156.954   2.5561  244.132   7.5219  253.642   13.296  239.656   9.1218  159.153   4.1773  154.756   2.9472 4.397263 5.112271 
1 1 1   15   11    9 o  174.978   2.3617  306.731   8.1719  304.564   12.509  308.345   10.793  174.426   3.5859  175.529   3.0745 -1.103668 4.723429 
1 1 1   15   11   10 o  139.192   2.0627  193.519   5.7007  197.019   8.6306  190.810   7.5928  140.300   3.0758  138.084   2.7493 2.215805 4.125446 
1 1 1   15   11   11 o  285.934   3.1760  818.583   18.148  799.241   25.077  839.855   26.298  282.398   4.4400  289.470   4.5424 -7.071442 6.351914 
1 1 1   15   11   12 o  209.250   3.1751  426.884   12.586  403.391   15.306  475.953   22.120  200.672   3.8136  217.828   5.0775 -17.15649 6.350115 
1 1 1   15   11   13 o  112.142   1.8100  125.741   4.0548  123.342   5.5796  128.426   5.9027  111.011   2.5131  113.272   2.6055 -2.260910 3.619998 
1 1 1   15   11   14 o  255.025   3.0982  654.090   15.731  675.270   21.470  629.539   23.116  259.534   4.1363  250.515   4.6136 9.018661 6.196329 
1 1 1   15   11   15 o  100.365   1.9792  100.755   3.9043  101.428   6.1256  100.295   5.0668  100.636   3.0435  100.095   2.5310 0.5406113 3.958365 
1 1 1   15   11   16 o   31.633   3.8293   10.211   2.3636   10.158   3.2165   10.273   3.4850   31.799   5.0575   31.468   5.7511 0.3314304 7.658569 
1 1 1   15   11   17 o  123.096   2.2201  152.361   5.1237  153.414   6.2522  150.206   8.9408  123.786   2.5254  122.405   3.6521 1.380898 4.440238 
1 1 1   15   11   18 o  125.976   1.9805  159.756   4.9396  165.180   6.6017  152.856   7.4454  128.434   2.5701  123.518   3.0139 4.916138 3.960903 
1 1 1   15   11   19 o  104.138   1.8609  108.238   3.8440  111.552   5.8613  105.737   5.0920  105.523   2.7773  102.755   2.4778 2.768082 3.721895 
1 1 1   15   11   20 o   79.786   2.3638   63.175   3.7241   67.880   5.8264   59.925   4.8424   82.258   3.5416   77.315   3.1316 4.943176 4.727571 
1 1 1   15   11   21 o  129.875   1.8480  168.986   4.7998  167.921   6.7392  170.082   6.8379  129.461   2.6028  130.289   2.6241 -0.8281555 3.696019 
1 1 1   15   11   22 o  101.480   1.9846  102.063   3.9129  107.981   6.4179   98.561   4.9366  103.771   3.0923   99.190   2.4884 4.581825 3.969227 
1 1 1   15   11   23 o  164.132   2.2075  270.483   7.2334  290.814   10.274  250.499   10.186  170.270   3.0169  157.993   3.2235 12.27678 4.415039 
1 1 1   15   11   24 o  136.678   2.0216  187.406   5.4955  187.881   7.3979  186.822   8.2086  136.893   2.7021  136.464   3.0076 0.4287109 4.043148 
1 1 1   15   11   25 o  116.829   1.9994  137.673   4.6238  142.489   6.1787  131.543   6.9708  119.196   2.5918  114.463   3.0450 4.732903 3.998708 
1 1 1   15   11   26 o   42.528   2.9389   18.210   2.4978   18.998   3.6179   17.492   3.4527   43.405   4.1676   41.652   4.1448 1.753700 5.877731 
1 1 1   15   11   27 o   45.543   2.7878   20.459   2.5095   17.117   3.2857   25.138   3.8875   41.175   3.9899   49.910   3.8945 -8.734970 5.575541 
1 1 1   15   11   28 o   70.978   2.1297   50.677   3.0173   50.157   4.1313   51.271   4.4174   70.601   2.9258   71.355   3.0954 -0.7533798 4.259301 
1 1 1   15   11   29 o   87.765   1.9652   76.035   3.3725   84.858   5.4848   70.671   4.2764   91.726   2.9898   83.805   2.5514 7.921074 3.930487 
1 1 1   15   11   30 o   79.684   2.1870   64.420   3.3459   64.937   4.1937   63.515   5.5503   80.255   2.6127   79.113   3.5078 1.141861 4.373909 
1 1 1   15   11   31 o   62.400   2.2263   38.675   2.7227   35.445   3.4639   43.896   4.4044   59.132   2.9290   65.667   3.3536 -6.535515 4.452565 
1 1 1   15   11   32 o   58.142   2.7520   34.988   3.1690   36.382   4.2534   33.249   4.7513   59.583   3.5693   56.701   4.1898 2.881767 5.503973 
1 1 1   15   11   33 o   26.998   4.7696   8.1820   2.5456   9.7500   3.9761   7.0929   3.3138   29.081   6.9259   24.915   6.5596 4.165922 9.539209 
1 1 1   15   11   34 o   68.544   3.9819   0.0000   0.0000  ?   ?    49.056   5.4587  ?   ?    68.544   3.9819      ?      ? 
1 1 1   15   11   35 o   17.594   6.8931   0.0000   0.0000  ?   ?    2.7993   3.5244  ?   ?    17.594   6.8931      ?      ? 
1 1 1   15   11   36 o   37.960   8.0841   0.0000   0.0000  ?   ?    18.378   5.9547  ?   ?    37.960   8.0841      ?      ? 
1 1 1   15   12    0 o  108.618   3.3619  123.479   6.8773  136.506   8.7362  102.250   11.152  116.629   3.7539  100.607   5.5785 0.000000 0.000000 
1 1 1   15   12    1 o   46.662   4.3082   23.297   3.6973   27.970   4.8712   16.946   5.6787   52.850   4.6085   40.474   7.2803 12.37552 8.616312 
1 1 1   15   12    2 f  143.030   2.2997  204.719   6.5784  204.759   9.2963  204.680   9.3103  143.044   3.2495  143.016   3.2550 0.2781677E-01 4.599347 
1 1 1   15   12    3 o  323.524   3.8412  1049.88   24.657  1040.10   37.201  1057.53   32.929  322.138   5.7740  324.911   5.0674 -2.773132 7.682339 
1 1 1   15   12    4 o  451.009   5.2908  2036.30   47.052  2077.33   73.251  2007.48   61.391  454.722   8.0545  447.295   6.8625 7.426514 10.58156 
1 1 1   15   12    5 o  426.291   4.9931  1827.08   42.253  1798.22   63.487  1850.02   56.613  423.163   7.5015  429.420   6.5918 -6.257172 9.986169 
1 1 1   15   12    6 o  165.940   2.7287  270.901   8.1787  286.788   15.521  264.794   9.6231  169.210   4.5863  162.670   2.9579 6.540543 5.457407 
1 1 1   15   12    7 o  312.975   3.4516  981.352   21.605  976.145   30.427  986.646   30.683  312.139   4.8740  313.812   4.8887 -1.672638 6.903260 
1 1 1   15   12    8 f  155.875   2.0535  243.129   6.4011  244.077   9.1293  242.212   8.9777  156.173   2.9228  155.576   2.8853 0.5963593 4.107057 
1 1 1   15   12    9 o  251.525   3.4422  640.583   16.620  610.579   27.357  658.134   20.923  246.721   5.5441  256.328   4.0813 -9.607346 6.884363 
1 1 1   15   12   10 o  256.364   3.1126  660.721   15.878  635.502   23.408  682.216   21.610  251.786   4.6483  260.941   4.1408 -9.155167 6.225156 
1 1 1   15   12   11 o  134.237   1.9130  179.590   5.1238  191.807   7.5691  169.255   6.9614  138.432   2.7338  130.042   2.6766 8.390152 3.825965 
1 1 1   15   12   12 o  144.172   2.5397  211.008   7.2045  227.932   9.6198  189.393   10.872  150.870   3.1881  137.474   3.9542 13.39581 5.079361 
1 1 1   15   12   13 o  262.798   2.9437  691.305   15.454  671.555   21.244  713.505   22.522  258.826   4.1039  266.769   4.2213 -7.942596 5.887421 
1 1 1   15   12   14 o  148.853   2.3169  221.571   6.8889  229.229   10.053  214.792   9.4589  151.270   3.3228  146.436   3.2297 4.834030 4.633811 
1 1 1   15   12   15 o  171.342   2.4395  294.118   8.3557  296.624   12.024  291.778   11.620  172.043   3.4945  170.641   3.4047 1.401917 4.878902 
1 1 1   15   12   16 o  181.582   2.3399  331.049   8.4413  336.492   11.357  324.331   12.617  183.275   3.0985  179.888   3.5070 3.386810 4.679708 
1 1 1   15   12   17 o   98.355   1.7782   96.854   3.4955  101.682   4.9787   92.160   4.9089  100.774   2.4702   95.936   2.5584 4.838745 3.556331 
1 1 1   15   12   18 o  140.395   1.8943  197.410   5.3188  199.961   7.5461  194.891   7.4981  141.297   2.6703  139.492   2.6876 1.804291 3.788643 
1 1 1   15   12   19 o   64.963   2.1678   41.663   2.7923   50.046   4.2334   35.208   3.7149   70.664   2.9955   59.263   3.1343 11.40100 4.335504 
1 1 1   15   12   20 o   70.982   1.8686   49.841   2.6358   43.879   3.5106   57.545   3.9904   66.178   2.6524   75.787   2.6326 -9.609184 3.737152 
1 1 1   15   12   21 o   81.524   1.8899   66.583   3.0812   67.510   4.3935   65.686   4.3222   82.082   2.6763   80.966   2.6691 1.115723 3.779783 
1 1 1   15   12   22 o  100.902   2.3515  102.743   4.7178  112.113   6.5541   92.666   6.7964  105.726   3.0996   96.077   3.5370 9.649010 4.702919 
1 1 1   15   12   23 o  118.754   1.8398  140.159   4.3459  152.844   6.5784  130.335   5.7891  123.474   2.6639  114.034   2.5383 9.440414 3.679598 
1 1 1   15   12   24 o  155.649   2.0334  243.010   6.3298  245.421   9.0051  240.655   8.8991  156.411   2.8786  154.886   2.8728 1.525177 4.066886 
1 1 1   15   12   25 o  100.757   1.8408  101.369   3.7007  109.154   5.4622   94.764   5.0315  104.314   2.6182   97.199   2.5882 7.115326 3.681540 
1 1 1   15   12   26 o   86.325   1.9795   74.997   3.4093   79.784   4.7761   70.025   4.8681   89.154   2.6786   83.495   2.9152 5.659180 3.958951 
1 1 1   15   12   27 o   72.488   2.2037   51.934   3.0867   56.627   5.1634   49.325   3.8504   74.933   3.4453   70.043   2.7486 4.890900 4.407402 
1 1 1   15   12   28 o   75.943   2.1703   57.486   3.1747   60.340   5.3094   55.897   3.9607   77.325   3.4331   74.560   2.6560 2.764771 4.340615 
1 1 1   15   12   29 o   77.135   1.8728   59.931   2.8886   60.007   4.1300   59.858   4.0416   77.177   2.6756   77.093   2.6213 0.8445740E-01 3.745682 
1 1 1   15   12   30 o   14.987   4.5163   0.1504   2.3337  -0.5446   2.9941   1.2262   3.7250   13.281   5.8410   16.694   6.8900 -3.412754 9.032681 
1 1 1   15   12   31 o   59.513   2.3423   36.407   2.7362   38.040   3.5935   34.155   4.2210   61.232   2.9343   57.794   3.6517 3.438416 4.684592 
1 1 1   15   12   32 o   32.443   4.1760   10.990   2.6132   14.253   4.1900   8.9129   3.3431   36.550   5.7318   28.335   6.0748 8.215288 8.352052 
1 1 1   15   12   33 o   31.494   4.6612   11.837   2.7782   8.8059   4.5905   13.589   3.4900   27.163   7.9486   35.825   4.8709 -8.661222 9.322327 
1 1 1   15   12   34 o   17.019   7.2319   0.0000   0.0000  ?   ?    1.3763   4.3003  ?   ?    17.019   7.2319      ?      ? 
1 1 1   15   12   35 o   29.963   6.0281   0.0000   0.0000  ?   ?    10.327   3.4855  ?   ?    29.963   6.0281      ?      ? 
1 1 1   15   12   36 o   19.762   7.8854   0.0000   0.0000  ?   ?    4.1429   4.6871  ?   ?    19.762   7.8854      ?      ? 
1 1 1   15   13    0 o  102.649   3.3538  105.721   6.3040  105.090   7.5508  107.174   11.453  102.287   3.7016  103.012   5.5937 0.000000 0.000000 
1 1 1   15   13    1 f   87.738   2.3786   77.342   4.1563   81.386   5.7220   72.825   6.0472   90.180   3.1725   85.297   3.5448 4.882736 4.757142 
1 1 1   15   13    2 o  248.057   3.2526  616.219   16.133  612.107   22.540  620.537   23.100  247.212   4.5589  248.902   4.6404 -1.689499 6.505194 
1 1 1   15   13    3 o  283.662   3.1668  804.391   17.942  778.469   24.612  833.788   26.210  278.801   4.4140  288.524   4.5422 -9.723175 6.333588 
1 1 1   15   13    4 o  151.452   2.0788  229.385   6.2949  222.737   8.7754  236.432   9.0349  149.193   2.9409  153.712   2.9389 -4.518250 4.157678 
1 1 1   15   13    5 o  231.499   2.6525  536.025   12.273  549.337   17.759  523.855   16.980  234.245   3.7906  228.753   3.7113 5.491989 5.304951 
1 1 1   15   13    6 o  113.357   2.2218  129.592   4.8970  124.251   7.8252  133.029   6.2783  111.410   3.5119  115.303   2.7225 -3.892258 4.443579 
1 1 1   15   13    7 o  233.016   2.6665  543.684   12.426  544.063   17.634  543.310   17.513  233.096   3.7827  232.936   3.7592 0.1593933 5.332911 
1 1 1   15   13    8 o  351.777   4.1492  1245.69   29.094  1184.57   42.246  1300.82   40.125  343.482   6.1496  360.072   5.5719 -16.58945 8.298405 
1 1 1   15   13    9 o  236.855   2.6990  561.932   12.786  560.095   18.055  563.779   18.108  236.467   3.8177  237.243   3.8164 -0.7763977 5.398075 
1 1 1   15   13   10 o  169.519   2.4787  287.107   8.3927  274.415   11.513  301.502   12.261  165.532   3.4775  173.506   3.5332 -7.973404 4.957448 
1 1 1   15   13   11 o   95.220   2.1143   90.932   4.0192   94.241   5.5876   87.385   5.7856   97.022   2.8795   93.418   3.0966 3.603851 4.228541 
1 1 1   15   13   12 o  280.973   5.0818  792.433   28.557  792.433   28.557  ?   ?   280.973   5.0818  ?   ?       ?      ? 
1 1 1   15   13   13 o  191.942   2.4747  361.016   9.2087  401.381   15.333  338.244   11.517  200.113   3.8311  183.772   3.1335 16.34146 4.949389 
1 1 1   15   13   14 o  120.508   1.8098  145.027   4.3565  154.377   6.3409  136.669   5.9955  124.178   2.5532  116.838   2.5657 7.339584 3.619605 
1 1 1   15   13   15 o  114.068   2.2977  129.811   5.2089  125.677   6.9400  135.145   7.8829  112.007   3.0980  116.129   3.3940 -4.121910 4.595314 
1 1 1   15   13   16 o  202.281   2.5438  410.803   10.205  414.793   13.619  405.695   15.412  203.438   3.3473  201.125   3.8314 2.312973 5.087623 
1 1 1   15   13   17 o  138.444   1.8917  191.610   5.2328  200.284   7.6055  183.812   7.2108  141.413   2.6891  135.475   2.6613 5.937592 3.783370 
1 1 1   15   13   18 o  204.074   2.8985  425.087   11.422  447.445   14.606  389.887   18.327  211.218   3.4575  196.930   4.6531 14.28732 5.797025 
1 1 1   15   13   19 o   97.391   2.0732   94.620   4.0150   99.014   6.0652   91.193   5.3567   99.385   3.0513   95.397   2.8076 3.987968 4.146462 
1 1 1   15   13   20 o   97.018   1.8097   93.939   3.5035  103.131   5.1228   85.861   4.8021  101.463   2.5245   92.574   2.5937 8.888557 3.619416 
1 1 1   15   13   21 o   99.279   2.0351   98.557   3.9404   99.901   6.3361   97.710   5.0318   99.804   3.1743   98.755   2.5476 1.049065 4.070175 
1 1 1   15   13   22 o  142.612   2.2853  203.667   6.5082  211.802   9.5328  196.565   8.9069  145.266   3.2811  139.958   3.1820 5.307327 4.570673 
1 1 1   15   13   23 o  112.256   1.8363  126.279   4.1218  128.010   5.9045  124.632   5.7566  113.005   2.6125  111.507   2.5813 1.497772 3.672625 
1 1 1   15   13   24 o  117.433   2.1887  139.564   4.9713  142.947   6.3190  134.071   8.0531  119.380   2.6466  115.486   3.4866 3.893578 4.377316 
1 1 1   15   13   25 o   44.685   2.8979   20.042   2.5763   23.134   3.7688   17.329   3.5297   47.921   3.9323   41.449   4.2579 6.471916 5.795894 
1 1 1   15   13   26 o   60.155   2.7153   36.699   3.2156   35.283   4.9544   37.730   4.2268   59.097   4.1918   61.213   3.4526 -2.115299 5.430590 
1 1 1   15   13   27 o   91.034   1.9261   83.890   3.4814   76.814   5.0955   90.086   4.7676   87.373   2.9159   94.695   2.5174 -7.321930 3.852229 
1 1 1   15   13   28 o   45.677   3.0729   21.875   2.6549   19.019   4.3794   23.535   3.3382   43.105   5.0799   48.250   3.4593 -5.144627 6.145896 
1 1 1   15   13   29 o   33.742   3.2766   11.680   2.2073   11.323   3.1844   12.009   3.0624   33.218   4.7933   34.267   4.4685 -1.048992 6.553107 
1 1 1   15   13   30 o   55.208   2.9633   31.134   2.9250   30.918   3.4372   31.701   5.5695   55.191   3.1140   55.225   5.0425 -0.3465271E-01 5.926532 
1 1 1   15   13   31 o   40.844   3.3199   17.155   2.6303   18.307   4.3306   16.482   3.3109   41.734   5.1883   39.953   4.1435 1.781242 6.639865 
1 1 1   15   13   32 o   38.759   3.6663   15.917   2.7750   16.121   4.4292   15.785   3.5605   38.718   5.7198   38.800   4.5882 -0.8210373E-01 7.332692 
1 1 1   15   13   33 o   42.250   4.4448   19.010   3.2047   21.767   6.3774   18.079   3.7066   43.052   7.6831   41.448   4.4714 1.603493 8.889532 
1 1 1   15   13   34 o   29.310   6.2219   0.0000   0.0000  ?   ?    9.9313   3.5370  ?   ?    29.310   6.2219      ?      ? 
1 1 1   15   13   35 o   13.650   6.1670   0.0000   0.0000  ?   ?   -0.7629   3.5835  ?   ?    13.650   6.1670      ?      ? 
1 1 1   15   13   36 o   32.575   7.4919   0.0000   0.0000  ?   ?    13.723   4.7822  ?   ?    32.575   7.4919      ?      ? 
1 1 1   15   14    0 o   78.366   3.1564   62.275   4.7301   62.881   5.9567   61.240   7.7824   79.004   3.7885   77.729   5.0497 0.000000 0.000000 
1 1 1   15   14    1 o  153.935   2.0405  237.092   6.2817  234.858   8.8200  239.391   8.9488  153.200   2.8786  154.671   2.8929 -1.470978 4.081058 
1 1 1   15   14    2 o  247.016   3.0333  610.016   14.795  604.468   19.393  617.742   22.884  245.703   3.9463  248.329   4.6076 -2.626160 6.066607 
1 1 1   15   14    3 o  355.780   4.2019  1267.32   29.530  1255.59   38.751  1283.57   45.606  353.899   5.4749  357.660   6.3755 -3.761841 8.403702 
1 1 1   15   14    4 o  278.113   3.3503  774.709   18.454  772.885   24.437  777.128   28.150  277.770   4.3988  278.455   5.0547 -0.6850891 6.700699 
1 1 1   15   14    5 o  204.972   2.4087  420.294   9.8694  411.148   13.697  430.172   14.234  202.656   3.3793  207.288   3.4333 -4.631805 4.817414 
1 1 1   15   14    6 o  211.925   2.8789  449.929   12.199  449.298   17.450  450.532   17.060  211.775   4.1200  212.075   4.0221 -0.2995148 5.757766 
1 1 1   15   14    7 o  116.837   2.1082  136.557   4.9196  146.673   7.0534  126.972   6.8653  121.051   2.9134  112.623   3.0479 8.427742 4.216341 
1 1 1   15   14    8 o  143.252   1.9582  205.382   5.6100  202.681   7.9014  208.128   7.9664  142.302   2.7763  144.202   2.7622 -1.900192 3.916336 
1 1 1   15   14    9 o  127.090   1.8787  161.211   4.7674  169.619   6.9909  153.902   6.5181  130.178   2.6851  124.002   2.6282 6.175400 3.757324 
1 1 1   15   14   10 o  147.621   2.0515  218.445   6.0441  201.487   8.5313  235.534   8.5640  141.856   3.0070  153.387   2.7916 -11.53113 4.103094 
1 1 1   15   14   11 o  145.498   2.2563  210.817   6.5454  227.655   9.7360  196.930   8.8417  150.767   3.2288  140.229   3.1526 10.53738 4.512649 
1 1 1   15   14   12 o   92.172   2.1896   84.561   3.9925   81.702   5.2334   88.541   6.1754   90.329   2.8969   94.016   3.2842 -3.686928 4.379284 
1 1 1   15   14   13 o  193.350   2.2920  374.495   8.8618  372.701   12.417  376.357   12.651  192.880   3.2190  193.819   3.2635 -0.9390106 4.583929 
1 1 1   15   14   14 o  119.705   1.7944  142.652   4.2802  134.493   5.7592  152.717   6.3970  115.906   2.4844  123.503   2.5898 -7.597336 3.588818 
1 1 1   15   14   15 f  103.734   2.0805  107.697   4.3101  109.438   6.2885  106.154   5.9190  104.520   3.0083  102.947   2.8748 1.572647 4.161009 
1 1 1   15   14   16 o  145.955   2.0617  213.935   5.9739  217.977   8.0195  208.895   8.9543  147.525   2.7180  144.385   3.1008 3.140030 4.123454 
1 1 1   15   14   17 o   88.404   1.8065   78.027   3.1833   75.454   4.3001   81.147   4.7348   86.801   2.4770   90.007   2.6302 -3.206833 3.612994 
1 1 1   15   14   18 o   93.405   1.8632   87.190   3.4743   90.784   5.1018   84.081   4.7445   95.193   2.6797   91.617   2.5893 3.575813 3.726309 
1 1 1   15   14   19 o  184.266   2.5666  340.637   9.4564  348.033   13.559  333.632   13.195  186.210   3.6409  182.321   3.6186 3.889008 5.133249 
1 1 1   15   14   20 o  106.743   1.8326  114.136   3.9117  115.321   5.5906  113.000   5.4752  107.284   2.6055  106.201   2.5778 1.082985 3.665190 
1 1 1   15   14   21 o  131.045   1.8731  172.049   4.9081  168.824   6.8550  175.441   7.0306  129.786   2.6409  132.303   2.6570 -2.516815 3.746201 
1 1 1   15   14   22 o   94.750   2.2725   90.045   4.3006   91.241   6.2633   88.977   5.9155   95.338   3.2848   94.163   3.1411 1.174629 4.544909 
1 1 1   15   14   23 o  130.011   2.0778  168.037   5.2647  176.440   8.5487  162.902   6.6822  132.560   3.2245  127.461   2.6213 5.099281 4.155519 
1 1 1   15   14   24 o   52.015   2.5455   27.144   2.6355   31.031   3.8299   23.649   3.6323   55.555   3.4469   48.475   3.7466 7.079720 5.090987 
1 1 1   15   14   25 o   81.651   1.9124   66.636   3.1160   72.621   4.5763   61.462   4.2547   85.056   2.6902   78.246   2.7188 6.810379 3.824788 
1 1 1   15   14   26 o   50.579   2.7216   25.911   2.7460   27.790   3.8602   23.985   3.9071   52.463   3.6789   48.696   4.0117 3.767567 5.443201 
1 1 1   15   14   27 o   60.968   2.2261   37.000   2.6906   40.824   4.1515   34.230   3.5331   63.634   3.2620   58.301   3.0301 5.333027 4.452202 
1 1 1   15   14   28 o   52.068   2.3103   27.362   2.4037   28.909   3.4785   25.949   3.3253   53.476   3.2524   50.660   3.2819 2.816479 4.620525 
1 1 1   15   14   29 f   51.781   2.2805   27.215   2.3589   26.132   3.3684   28.258   3.3046   50.747   3.3188   52.814   3.1285 -2.067066 4.560937 
1 1 1   15   14   30 o   58.406   2.3691   33.908   2.6353   37.475   4.5667   32.126   3.2267   60.512   3.7734   56.301   2.8656 4.211102 4.738167 
1 1 1   15   14   31 o   25.350   4.8971   7.3086   2.5300   6.9048   4.0195   7.5736   3.2558   24.669   7.4904   26.031   6.3102 -1.361742 9.794135 
1 1 1   15   14   32 o   31.063   4.9432   11.098   2.8539   11.126   5.0079   11.085   3.4731   30.444   8.0863   31.682   5.6878 -1.237587 9.886327 
1 1 1   15   14   33 o   22.259   5.5321   5.8758   3.1125   1.7841   6.3428   7.1735   3.5722   19.838   8.6129   24.680   6.9453 -4.842684 11.06430 
1 1 1   15   14   34 o   23.534   7.0779   0.0000   0.0000  ?   ?    6.6303   3.6004  ?   ?    23.534   7.0779      ?      ? 
1 1 1   15   14   35 o   31.334   7.8526   0.0000   0.0000  ?   ?    12.531   4.9158  ?   ?    31.334   7.8526      ?      ? 
1 1 1   15   15    0 o  154.600   2.8806  239.499   8.8709  236.848   12.096  242.585   13.049  153.687   3.9409  155.512   4.2024 0.000000 0.000000 
1 1 1   15   15    1 o  200.056   3.2374  401.048   12.953  404.078   18.425  398.087   18.212  200.802   4.5878  199.310   4.5688 1.492203 6.474739 
1 1 1   15   15    2 o  274.570   3.3221  754.302   18.008  747.497   23.594  763.796   27.871  273.138   4.3191  276.002   5.0490 -2.863586 6.644299 
1 1 1   15   15    3 o  164.076   2.5513  269.615   7.9140  269.674   9.7195  269.501   13.632  164.140   2.9607  164.012   4.1559 0.1278687 5.102657 
1 1 1   15   15    4 o   97.548   1.9338   95.262   3.7703   96.033   5.2509   94.442   5.4169   97.957   2.6802   97.139   2.7882 0.8181839 3.867534 
1 1 1   15   15    5 o   75.675   2.0583   57.286   3.1092   56.760   4.2581   57.887   4.5508   75.305   2.8272   76.045   2.9922 -0.7397003 4.116589 
1 1 1   15   15    6 o  139.798   2.4189  197.369   6.3327  190.921   11.021  200.547   7.7376  138.044   3.9918  141.552   2.7331 -3.508163 4.837838 
1 1 1   15   15    7 o  135.634   2.0305  182.232   5.4223  173.868   7.0040  194.743   8.5665  131.800   2.6571  139.467   3.0711 -7.667130 4.061023 
1 1 1   15   15    8 o  298.963   3.5770  893.598   21.088  877.510   27.495  916.582   32.863  295.789   4.6478  302.137   5.4385 -6.348206 7.153968 
1 1 1   15   15    9 f  145.192   1.9478  210.578   5.6497  221.004   8.2340  201.303   7.7663  148.580   2.7709  141.805   2.7384 6.774948 3.895700 
1 1 1   15   15   10 o  127.423   1.9878  163.313   5.0194  168.739   6.7261  156.493   7.5407  129.834   2.5902  125.011   3.0160 4.822708 3.975627 
1 1 1   15   15   11 o  171.890   2.4354  295.430   8.3605  285.255   11.458  307.015   12.227  168.736   3.3952  175.044   3.4925 -6.307846 4.870805 
1 1 1   15   15   12 o   88.074   2.0871   79.776   3.5442   87.194   4.5822   68.729   5.5919   93.328   2.4549   82.820   3.3759 10.50816 4.174122 
1 1 1   15   15   13 o   84.263   2.1587   71.169   3.6353   72.629   5.0780   69.635   5.2066   85.153   2.9817   83.373   3.1224 1.779877 4.317404 
1 1 1   15   15   14 o  142.820   2.2095  204.281   6.3092  207.557   9.0621  201.200   8.7892  143.928   3.1481  141.711   3.1011 2.217133 4.418984 
1 1 1   15   15   15 o  104.449   1.9957  108.990   4.1157  111.068   6.3765  107.507   5.3883  105.287   3.0282  103.612   2.6002 1.675095 3.991381 
1 1 1   15   15   16 o  193.426   2.2985  375.055   8.8917  373.461   12.533  376.671   12.617  193.012   3.2467  193.839   3.2545 -0.8265991 4.597039 
1 1 1   15   15   17 o  101.423   1.9386  103.650   3.9070  115.398   5.4708   91.421   5.5816  107.335   2.5484   95.511   2.9220 11.82384 3.877181 
1 1 1   15   15   18 o  157.181   2.3528  247.950   7.1204  247.326   11.780  248.309   8.9380  156.959   3.7525  157.402   2.8392 -0.4429474 4.705554 
1 1 1   15   15   19 o   97.636   1.9727   95.280   3.7709   94.303   4.8480   96.776   6.0000   97.025   2.4983   98.246   3.0535 -1.221260 3.945345 
1 1 1   15   15   20 o   85.409   2.1089   72.627   3.5274   75.651   5.6397   70.685   4.5209   86.837   3.2473   83.981   2.6916 2.856079 4.217807 
1 1 1   15   15   21 o   98.879   1.8609   97.788   3.6757  102.702   5.3615   93.430   5.0490  101.216   2.6485   96.542   2.6149 4.673927 3.721887 
1 1 1   15   15   22 o   96.258   2.7230   91.551   4.9339   97.892   8.7068   88.552   5.9882   98.589   4.4157   93.927   3.1877 4.661819 5.446054 
1 1 1   15   15   23 o   37.861   3.6131   14.584   2.7109   15.222   3.6472   13.797   4.0524   38.825   4.6970   36.897   5.4915 1.928261 7.226247 
1 1 1   15   15   24 f   67.679   2.1234   46.014   2.8739   46.612   4.0522   45.408   4.0765   68.125   2.9741   67.234   3.0316 0.8910675 4.246850 
1 1 1   15   15   25 o   52.186   2.5342   27.639   2.6253   30.678   3.6529   24.392   3.7757   55.204   3.3085   49.168   3.8395 6.035961 5.068376 
1 1 1   15   15   26 o   51.191   2.5631   26.735   2.5940   29.051   3.5187   23.979   3.8391   53.689   3.2769   48.693   3.9421 4.996075 5.126258 
1 1 1   15   15   27 o   90.687   1.8918   82.788   3.3940   82.767   5.1954   82.804   4.4828   90.633   2.8662   90.741   2.4701 -0.1083374 3.783686 
1 1 1   15   15   28 o   53.305   3.6467   30.226   3.0709   27.656   6.7698   30.892   3.4458   51.334   6.5939   55.276   3.1169 -3.941963 7.293494 
1 1 1   15   15   29 o   42.299   3.2595   18.709   2.6069   17.717   4.4083   19.242   3.2327   41.193   5.3508   43.405   3.7239 -2.211685 6.519076 
1 1 1   15   15   30 o   53.523   2.6028   28.774   2.6568   31.358   4.5749   27.459   3.2636   55.120   4.1500   51.926   3.1425 3.194160 5.205536 
1 1 1   15   15   31 o   38.537   3.6200   15.281   2.7440   18.296   4.3954   13.355   3.5126   41.489   5.2970   35.585   4.9355 5.904140 7.240005 
1 1 1   15   15   32 f   49.520   3.1962   25.485   3.0040   26.838   5.1742   24.798   3.6894   50.125   5.1613   48.915   3.7713 1.210255 6.392310 
1 1 1   15   15   33 o   39.192   5.0873   18.229   3.2180   17.611   6.7271   18.412   3.6644   36.732   9.1745   41.652   4.3988 -4.920536 10.17452 
1 1 1   15   15   34 o   36.912   4.8547   0.0000   0.0000  ?   ?    14.788   3.5840  ?   ?    36.912   4.8547      ?      ? 
1 1 1   15   15   35 o   13.553   6.4245   0.0000   0.0000  ?   ?   -3.4470   4.6867  ?   ?    13.553   6.4245      ?      ? 
1 1 1   15   16    0 o  227.500   4.4546  517.569   19.279  527.748   32.804  512.198   23.828  229.050   7.1765  225.951   5.2793 0.000000 0.000000 
1 1 1   15   16    1 o  172.401   2.5177  301.510   8.4552  279.441   13.308  316.448   10.949  167.010   3.9843  177.792   3.0792 -10.78122 5.035466 
1 1 1   15   16    2 f  171.480   2.3300  292.973   7.8751  286.155   10.243  302.827   12.315  169.070   3.0294  173.891   3.5409 -4.821014 4.659928 
1 1 1   15   16    3 o  166.959   2.2854  276.447   7.4842  266.185   9.6021  292.332   11.946  163.066   2.9442  170.851   3.4962 -7.784836 4.570733 
1 1 1   15   16    4 o  101.098   1.9489  102.456   3.9305   99.937   5.7269  104.699   5.4044   99.917   2.8658  102.278   2.6420 -2.360611 3.897832 
1 1 1   15   16    5 o   98.075   1.9236   96.102   3.7676   99.391   5.5126   93.220   5.1610   99.645   2.7661   96.505   2.6740 3.139732 3.847280 
1 1 1   15   16    6 o  186.807   2.4790  350.119   9.1553  345.851   14.008  353.302   12.097  185.787   3.7698  187.827   3.2201 -2.040771 4.957913 
1 1 1   15   16    7 o  168.276   2.3045  284.095   7.6588  280.424   11.761  286.799   10.092  167.310   3.5149  169.243   2.9814 -1.933258 4.609010 
1 1 1   15   16    8 o   88.826   2.2242   78.681   3.8206   80.320   6.2913   77.724   4.8090   89.539   3.5131   88.112   2.7289 1.426849 4.448486 
1 1 1   15   16    9 o  118.654   2.3030  144.276   5.1886  152.339   6.5021  130.139   8.6093  123.358   2.6354  113.950   3.7776 9.407982 4.606095 
1 1 1   15   16   10 o  127.896   2.3021  164.452   5.5194  165.559   6.7338  162.185   9.6349  128.594   2.6182  127.197   3.7874 1.397743 4.604295 
1 1 1   15   16   11 o  148.359   2.0848  218.904   6.0819  212.376   7.8558  228.670   9.6087  145.636   2.6971  151.081   3.1800 -5.445099 4.169699 
1 1 1   15   16   12 o   88.984   2.2558   77.418   3.6514   74.872   4.3074   83.920   6.8836   86.479   2.4904   91.489   3.7620 -5.009758 4.511624 
1 1 1   15   16   13 o  188.349   2.5901  355.713   9.7564  355.048   13.852  356.367   13.743  188.172   3.6808  188.527   3.6449 -0.3541870 5.180131 
1 1 1   15   16   14 o   87.349   2.0185   76.129   3.4968   78.697   5.3380   74.198   4.6281   88.626   3.0115   86.072   2.6885 2.554192 4.037010 
1 1 1   15   16   15 o  186.246   2.8393  340.941   9.5900  365.395   18.122  331.429   11.302  190.647   4.7527  181.845   3.1077 8.801392 5.678580 
1 1 1   15   16   16 o  103.227   1.7905  106.763   3.6946  107.827   5.1573  105.642   5.2954  103.758   2.4852  102.696   2.5782 1.062523 3.581005 
1 1 1   15   16   17 o  125.775   2.3287  158.407   5.7486  160.010   9.0670  157.329   7.4336  126.271   3.5903  125.279   2.9668 0.9916840 4.657491 
1 1 1   15   16   18 o  108.516   2.2281  117.453   4.5481  119.943   7.9538  116.243   5.5438  109.316   3.6380  107.716   2.5733 1.600075 4.456128 
1 1 1   15   16   19 o   88.739   2.0334   79.047   3.5458   79.515   4.6116   78.370   5.5455   89.082   2.5884   88.397   3.1367 0.6852875 4.066822 
1 1 1   15   16   20 o  114.619   1.8413  131.628   4.2200  135.073   6.0377  128.339   5.9008  116.084   2.6005  113.153   2.6074 2.931328 3.682601 
1 1 1   15   16   21 o   93.710   1.8694   88.066   3.5006   88.847   4.8618   87.226   5.0444   94.147   2.5820   93.274   2.7041 0.8736191 3.738846 
1 1 1   15   16   22 o  101.861   2.1745  104.182   4.4291  106.739   6.2733  101.640   6.2540  103.112   3.0420  100.611   3.1080 2.501297 4.348970 
1 1 1   15   16   23 o   56.376   2.4374   31.957   2.7480   32.077   3.9116   31.840   3.8614   56.479   3.4629   56.273   3.4310 0.2060966 4.874762 
1 1 1   15   16   24 o   82.746   1.8916   68.693   3.1294   70.777   4.4927   66.728   4.3615   83.965   2.6754   81.528   2.6749 2.437218 3.783181 
1 1 1   15   16   25 o   71.668   2.1536   51.668   3.0849   54.325   4.4274   49.161   4.3008   73.462   3.0134   69.874   3.0775 3.588608 4.307166 
1 1 1   15   16   26 o   63.130   2.0762   39.763   2.6077   45.827   3.8883   34.807   3.5154   67.472   2.8814   58.787   2.9899 8.684860 4.152364 
1 1 1   15   16   27 o   49.145   3.3109   25.893   2.8767   22.027   5.3074   27.501   3.4232   46.142   5.7512   52.148   3.2822 -6.006344 6.621861 
1 1 1   15   16   28 o   59.646   3.3456   40.949   2.8907   30.365   6.6897   43.379   3.2054   53.697   6.2291   65.596   2.4433 -11.89819 6.691143 
1 1 1   15   16   29 o   56.918   2.4794   30.910   2.6165   38.889   4.8981   27.725   3.0951   61.560   3.9783   52.277   2.9603 9.283466 4.958869 
1 1 1   15   16   30 f   35.428   3.6653   12.497   2.4942   15.902   4.3227   10.797   3.0538   38.706   5.5841   32.151   4.7492 6.554333 7.330573 
1 1 1   15   16   31 o   36.417   4.3137   15.202   2.8411   12.803   4.7699   16.520   3.5371   33.135   7.3882   39.699   4.4548 -6.564003 8.627363 
1 1 1   15   16   32 f   17.414   5.1552   1.7222   2.9053   2.0034   4.9003   1.5697   3.6077   18.484   7.7804   16.345   6.7654 2.138939 10.31045 
1 1 1   15   16   33 o   30.328   5.7870   0.0000   0.0000  ?   ?    10.433   3.3844  ?   ?    30.328   5.7870      ?      ? 
1 1 1   15   16   34 o   49.336   3.9236   0.0000   0.0000  ?   ?    25.782   3.8715  ?   ?    49.336   3.9236      ?      ? 
1 1 1   15   17    0 o  137.553   2.7290  189.807   7.4708  189.325   10.163  190.375   11.020  137.381   3.7047  137.726   4.0081 0.000000 0.000000 
1 1 1   15   17    1 o  178.263   2.4711  317.865   8.8010  309.035   12.115  327.730   12.806  175.649   3.4488  180.876   3.5401 -5.226822 4.942285 
1 1 1   15   17    2 o  261.859   3.1581  688.958   16.436  675.036   24.522  700.314   22.147  259.409   4.7266  264.310   4.1896 -4.900848 6.316162 
1 1 1   15   17    3 o  271.052   3.8559  741.424   20.789  692.174   30.370  784.850   28.518  262.469   5.7854  279.636   5.0991 -17.16699 7.711768 
1 1 1   15   17    4 o   91.163   1.8946   83.244   3.4520   81.274   4.9330   85.135   4.8324   90.103   2.7374   92.223   2.6199 -2.119476 3.789131 
1 1 1   15   17    5 o   99.449   2.0585   99.157   3.9974   98.403   6.3733   99.646   5.1325   99.124   3.2148   99.775   2.5720 -0.6512299 4.117092 
1 1 1   15   17    6 o  136.403   2.1256  183.699   5.6249  176.088   7.0698  196.828   9.2850  132.627   2.6653  140.180   3.3118 -7.552582 4.251126 
1 1 1   15   17    7 o  139.673   2.4976  190.046   6.1653  207.087   12.199  184.200   7.1451  143.700   4.2445  135.646   2.6337 8.054108 4.995248 
1 1 1   15   17    8 o   34.306   3.8891   12.170   2.5316   12.779   3.2779   11.272   3.9855   35.684   4.5930   32.928   6.2772 2.755508 7.778148 
1 1 1   15   17    9 o  188.395   2.4246  356.062   9.0599  358.797   12.085  352.553   13.689  189.248   3.1930  187.542   3.6496 1.705902 4.849225 
1 1 1   15   17   10 o   50.474   2.4865   25.610   2.4802   26.052   3.2805   25.021   3.7894   50.993   3.2166   49.956   3.7927 1.037529 4.973055 
1 1 1   15   17   11 o   90.222   1.8406   81.594   3.3137   82.952   4.5575   80.071   4.8266   91.024   2.5035   89.421   2.6988 1.603065 3.681151 
1 1 1   15   17   12 o  107.423   1.9690  112.499   4.0732  104.913   5.0409  126.769   6.9136  102.363   2.4623  112.483   3.0732 -10.11958 3.937923 
1 1 1   15   17   13 o  167.898   2.4445  281.885   8.1978  265.318   11.275  300.467   11.941  162.676   3.4654  173.119   3.4487 -10.44266 4.889025 
1 1 1   15   17   14 o   32.185   4.4454   10.795   2.7563   11.045   4.0108   10.572   3.7942   32.527   6.3931   31.842   6.1784 0.6855431 8.890723 
1 1 1   15   17   15 o  223.894   3.3977  499.993   14.621  519.407   24.522  489.284   18.213  227.066   5.3997  220.721   4.1257 6.344818 6.795476 
1 1 1   15   17   16 o  179.229   2.3596  318.773   8.3050  305.047   10.671  339.865   13.227  174.431   3.0587  184.027   3.5938 -9.596069 4.719200 
1 1 1   15   17   17 o   78.104   1.9355   61.254   3.0143   62.988   4.1417   59.301   4.3955   79.289   2.6118   76.919   2.8572 2.370438 3.871042 
1 1 1   15   17   18 o  123.296   2.0703  151.998   5.0985  162.017   7.4311  143.088   7.0081  127.125   2.9227  119.467   2.9331 7.657852 4.140698 
1 1 1   15   17   19 o   80.118   2.1544   64.774   3.3934   66.611   4.4459   62.210   5.2523   81.512   2.7271   78.724   3.3359 2.788254 4.308779 
1 1 1   15   17   20 o   90.476   1.9226   82.149   3.4739   83.682   4.8121   80.480   5.0203   91.366   2.6334   89.587   2.8019 1.779472 3.845185 
1 1 1   15   17   21 o   79.725   1.9590   63.779   3.1221   64.504   4.3621   63.018   4.4705   80.194   2.7197   79.256   2.8203 0.9379883 3.917995 
1 1 1   15   17   22 o   90.409   1.9933   82.244   3.5860   84.327   4.8693   79.775   5.3010   91.682   2.6555   89.137   2.9735 2.545052 3.986683 
1 1 1   15   17   23 o   95.339   2.0980   90.169   3.8720   95.795   6.4151   86.946   4.8563   97.599   3.2864   93.079   2.6087 4.520058 4.195957 
1 1 1   15   17   24 o   35.654   3.3644   12.913   2.3979   12.414   3.3819   13.417   3.4006   34.952   4.8380   36.356   4.6767 -1.404236 6.728900 
1 1 1   15   17   25 o   57.514   2.2048   33.283   2.5316   36.128   3.6414   30.620   3.5222   59.902   3.0395   55.127   3.1946 4.774605 4.409509 
1 1 1   15   17   26 o   72.884   2.1095   49.858   2.7301   61.839   5.5033   45.947   3.1442   78.164   3.5203   67.605   2.3254 10.55847 4.219063 
1 1 1   15   17   27 o   51.953   3.0007   27.644   2.5599   27.437   5.4895   27.702   2.8937   51.512   5.3283   52.394   2.7615 -0.8815308 6.001444 
1 1 1   15   17   28 o   43.370   4.1961   20.347   2.5891   19.593   6.2566   20.503   2.8441   41.813   7.7723   44.927   3.1652 -3.114365 8.392141 
1 1 1   15   17   29 o   20.528   4.8043   4.6188   2.4066   1.7053   4.2537   5.9906   2.9187   17.832   7.3614   23.225   6.1753 -5.392677 9.608586 
1 1 1   15   17   30 o   18.041   4.8101   2.0961   2.3366   5.4340   4.0678   0.4523   2.8545   22.209   7.6036   13.873   5.8936 8.335863 9.620250 
1 1 1   15   17   31 o   19.959   5.1380   2.4507   2.6846   8.0826   4.8223  -0.0785   3.2317   25.945   8.2644   13.972   6.1071 11.97302 10.27602 
1 1 1   15   17   32 o   21.046   5.2527   4.9984   2.6367   4.7082   4.8445   5.1206   3.1431   21.067   8.1167   21.026   6.6695 0.4153061E-01 10.50540 
1 1 1   15   17   33 o   24.430   6.6569   0.0000   0.0000  ?   ?    7.1589   3.3405  ?   ?    24.430   6.6569      ?      ? 
1 1 1   15   17   34 f   13.098   5.9655   0.0000   0.0000  ?   ?   -1.0415   3.4596  ?   ?    13.098   5.9655      ?      ? 
1 1 1   15   18    0 o  140.248   3.1492  194.701   8.5977  210.319   13.998  185.239   10.895  144.653   4.8504  135.842   4.0179 0.000000 0.000000 
1 1 1   15   18    1 o  107.811   1.8995  115.990   4.0689  119.482   6.1539  113.277   5.4236  109.242   2.8166  106.379   2.5492 2.863029 3.798922 
1 1 1   15   18    2 o  176.883   3.0539  305.548   10.506  281.083   13.175  348.265   17.410  167.457   3.9339  186.308   4.6723 -18.85063 6.107801 
1 1 1   15   18    3 o  171.382   2.7099  300.718   8.8087  315.998   11.009  273.530   14.685  177.630   3.0989  165.133   4.4465 12.49734 5.419813 
1 1 1   15   18    4 o  119.202   1.8015  142.238   4.2949  142.408   6.0842  142.070   6.0638  119.273   2.5505  119.131   2.5450 0.1417160 3.603096 
1 1 1   15   18    5 o  160.351   2.1804  257.595   6.9363  258.041   9.2470  257.021   10.489  160.526   2.8802  160.176   3.2742 0.3499451 4.360725 
1 1 1   15   18    6 o  124.845   1.9334  155.932   4.7905  155.014   6.3822  157.118   7.2502  124.434   2.5645  125.256   2.8941 -0.8224945 3.866879 
1 1 1   15   18    7 o  145.767   2.6622  209.177   7.2094  223.340   13.046  202.950   8.6502  149.191   4.3722  142.343   3.0385 6.848160 5.324359 
1 1 1   15   18    8 o  151.321   2.4128  230.116   7.2521  223.533   10.826  235.476   9.7677  149.332   3.6247  153.311   3.1856 -3.979218 4.825603 
1 1 1   15   18    9 o   59.911   2.2487   35.527   2.6769   30.781   3.5802   41.544   4.0311   55.427   3.2296   64.396   3.1300 -8.969059 4.497474 
1 1 1   15   18   10 o   49.978   2.5087   24.749   2.4923   22.339   3.3114   27.897   3.7852   47.207   3.5073   52.750   3.5879 -5.543190 5.017393 
1 1 1   15   18   11 o  219.956   2.7764  483.374   12.018  496.406   18.865  474.473   15.591  222.382   4.2416  217.531   3.5836 4.850967 5.552790 
1 1 1   15   18   12 o  164.117   2.6509  271.313   8.5954  277.919   11.385  262.555   13.108  166.493   3.4190  161.741   4.0521 4.752228 5.301801 
1 1 1   15   18   13 o   97.532   1.8058   94.716   3.5015   90.463   4.6618  100.222   5.3038   95.041   2.4525  100.024   2.6513 -4.982628 3.611676 
1 1 1   15   18   14 f  112.170   1.8585  125.885   4.1666  131.996   6.0094  120.227   5.7822  114.789   2.6176  109.550   2.6391 5.238579 3.717035 
1 1 1   15   18   15 o  101.971   2.0180  104.700   4.0938   98.214   5.9870  110.395   5.6104   98.977   3.0244  104.965   2.6725 -5.987801 4.036022 
1 1 1   15   18   16 f  112.335   1.8877  126.492   4.2386  121.400   5.9926  131.589   5.9958  110.068   2.7222  114.602   2.6159 -4.534866 3.775406 
1 1 1   15   18   17 o   38.447   3.3106   15.156   2.4874   16.539   3.2870   13.302   3.8049   40.570   4.0511   36.325   5.2374 4.245243 6.621285 
1 1 1   15   18   18 o  105.734   1.9600  111.184   4.1252  121.500   6.2143  103.056   5.5158  110.078   2.8227  101.389   2.7201 8.688972 3.920005 
1 1 1   15   18   19 o   67.446   2.3448   46.654   3.0580   50.179   3.9473   41.363   4.8362   70.740   2.7900   64.153   3.7693 6.586517 4.689514 
1 1 1   15   18   20 o   45.107   3.1440   20.339   2.7641   19.790   3.5121   21.233   4.4806   44.349   3.9596   45.864   4.8846 -1.514400 6.287931 
1 1 1   15   18   21 o   64.045   2.9152   43.480   3.3699   46.908   4.0776   36.094   5.9854   68.351   2.9828   59.738   5.0097 8.612862 5.830489 
1 1 1   15   18   22 o   58.455   2.3109   34.385   2.6970   34.920   3.7231   33.795   3.9121   58.944   3.1582   57.966   3.3744 0.9774895 4.621807 
1 1 1   15   18   23 o   67.982   2.0491   46.472   2.7845   46.818   3.8825   46.105   3.9956   68.249   2.8444   67.715   2.9503 0.5341873 4.098133 
1 1 1   15   18   24 o   40.398   3.0200   16.573   2.4341   15.449   3.4719   17.660   3.4134   39.025   4.4483   41.770   4.0859 -2.745426 6.040051 
1 1 1   15   18   25 o   48.476   3.2071   24.497   3.0220   20.921   4.6393   27.134   3.9830   45.206   5.1313   51.746   3.8486 -6.539795 6.414193 
1 1 1   15   18   26 o   49.240   2.7784   24.778   2.5210   24.338   4.5285   24.976   3.0348   48.758   4.6439   49.722   3.0518 -0.9640160 5.556880 
1 1 1   15   18   27 o   20.592   5.1199   3.9117   2.2596   4.7180   4.9355   3.6978   2.5417   22.372   8.2974   18.812   6.0006 3.560028 10.23981 
1 1 1   15   18   28 o   38.745   3.2409   15.020   2.4368   17.791   4.0802   13.485   3.0381   41.317   4.9377   36.174   4.1993 5.142918 6.481843 
1 1 1   15   18   29 o   23.829   5.2092   6.2269   2.7108   7.7021   4.2175   5.1885   3.5386   25.896   7.6320   21.763   7.0918 4.132877 10.41831 
1 1 1   15   18   30 o   32.294   4.8747   11.681   3.0085   13.831   4.7732   10.264   3.8751   34.618   7.1379   29.970   6.6408 4.647671 9.749407 
1 1 1   15   18   31 o   15.552   4.7496   0.6374   2.6488  -1.4182   4.7407   1.5704   3.1937   15.407   7.0082   15.696   6.4123 -0.2886143 9.499136 
1 1 1   15   18   32 o   21.424   5.3321   5.3474   2.7659   4.1700   5.1141   5.8341   3.2883   20.606   8.2322   22.241   6.7792 -1.635275 10.66428 
1 1 1   15   18   33 o   33.382   5.0425   0.0000   0.0000  ?   ?    12.233   3.3665  ?   ?    33.382   5.0425      ?      ? 
1 1 1   15   19    0 o   93.698   3.1874   87.914   5.6693   86.455   7.0085   90.676   9.6431   92.692   3.7943   94.704   5.1227 0.000000 0.000000 
1 1 1   15   19    1 o  209.810   2.8496  435.975   11.872  396.752   15.689  488.535   18.161  198.917   3.9436  220.703   4.1144 -21.78616 5.699136 
1 1 1   15   19    2 o  212.552   2.8691  452.536   12.189  435.357   16.897  471.175   17.601  208.352   4.0550  216.752   4.0602 -8.400452 5.738270 
1 1 1   15   19    3 o   80.540   2.0941   62.485   3.2297   56.995   3.9553   73.467   5.5946   75.449   2.6212   85.632   3.2667 -10.18267 4.188293 
1 1 1   15   19    4 o  154.503   2.3748  239.175   7.3263  239.595   10.673  238.800   10.075  154.623   3.4514  154.384   3.2628 0.2390442 4.749517 
1 1 1   15   19    5 o  214.149   3.0750  453.816   12.171  443.881   14.568  476.785   22.149  210.456   3.4610  217.843   5.0838 -7.387115 6.150075 
1 1 1   15   19    6 o  126.519   2.4408  161.260   6.0169  164.268   7.7248  156.618   9.5940  128.060   3.0161  124.978   3.8383 3.082108 4.881534 
1 1 1   15   19    7 o  141.010   2.8942  199.665   8.1508  195.136   11.760  203.852   11.307  139.456   4.2164  142.564   3.9657 -3.108215 5.788334 
1 1 1   15   19    8 o   99.199   2.1246   98.651   4.2052   99.607   5.7674   97.565   6.1446   99.720   2.8918   98.679   3.1134 1.040688 4.249226 
1 1 1   15   19    9 o  196.146   2.5182  385.534   9.7568  387.167   15.038  384.348   12.822  196.464   3.8272  195.828   3.2738 0.6361389 5.036344 
1 1 1   15   19   10 o  149.636   1.9763  223.273   5.8985  237.982   8.7458  211.000   7.9891  154.132   2.8371  145.139   2.7522 8.992767 3.952695 
1 1 1   15   19   11 o  207.400   2.8030  431.604   11.625  422.054   16.267  441.572   16.619  205.056   3.9664  209.744   3.9618 -4.688721 5.606074 
1 1 1   15   19   12 o  149.835   2.1607  222.584   6.3251  214.129   8.0509  236.218   10.224  146.192   2.7535  153.479   3.3306 -7.287262 4.321436 
1 1 1   15   19   13 o   65.201   2.2190   42.560   2.8800   41.997   3.8769   43.252   4.3020   64.729   2.9947   65.673   3.2753 -0.9441605 4.437994 
1 1 1   15   19   14 o  134.512   1.8985  181.079   5.1033  176.051   7.0447  186.632   7.4031  132.553   2.6573  136.472   2.7123 -3.919830 3.797080 
1 1 1   15   19   15 o   95.273   1.8968   90.965   3.6129   87.904   5.0982   94.053   5.1207   93.660   2.7217   96.886   2.6427 -3.226021 3.793583 
1 1 1   15   19   16 o  108.437   2.0597  117.855   4.3941  118.051   6.8640  117.719   5.7198  108.488   3.1635  108.385   2.6386 0.1032639 4.119475 
1 1 1   15   19   17 o   92.285   1.9681   85.280   3.6300   88.387   5.2560   82.447   5.0193   93.889   2.7991   90.681   2.7675 3.207176 3.936243 
1 1 1   15   19   18 o   58.348   2.3805   33.821   2.7499   31.812   3.5994   36.637   4.2620   56.300   3.1967   60.396   3.5283 -4.095829 4.761074 
1 1 1   15   19   19 o   51.196   3.1565   26.342   2.9265   26.244   3.4661   26.585   5.4612   51.114   3.3906   51.277   5.3252 -0.1636047 6.313015 
1 1 1   15   19   20 o   94.538   1.9224   89.663   3.6288   89.498   4.9880   89.849   5.2890   94.454   2.6404   94.622   2.7948 -0.1673584 3.844864 
1 1 1   15   19   21 o   97.289   2.3452   97.044   4.1928  100.137   5.0655   90.315   7.4716   99.909   2.5351   94.668   3.9462 5.240738 4.690332 
1 1 1   15   19   22 o   30.659   4.1630   9.8367   2.4535   8.8932   3.3279   10.960   3.6315   29.012   5.9402   32.306   5.8340 -3.293821 8.325969 
1 1 1   15   19   23 o   35.357   4.1378   13.003   2.7666   13.004   4.4896   13.002   3.5128   34.969   6.6590   35.745   4.9136 -0.7759094 8.275616 
1 1 1   15   19   24 o   25.458   5.2336   7.0076   2.8296   5.9455   4.3910   7.7619   3.7005   24.086   7.8999   26.831   6.8670 -2.745077 10.46730 
1 1 1   15   19   25 o   53.947   2.7347   29.898   2.8830   27.816   4.4962   31.353   3.7570   52.234   4.3039   55.661   3.3749 -3.426994 5.469354 
1 1 1   15   19   26 o   51.146   2.6738   27.504   2.4541   24.682   4.4947   28.703   2.9293   48.988   4.5876   53.303   2.7477 -4.315296 5.347511 
1 1 1   15   19   27 o   32.524   3.7123   9.8059   2.2014   14.322   4.3336   8.2350   2.5557   36.819   5.8849   28.229   4.5269 8.590288 7.424621 
1 1 1   15   19   28 o   23.200   4.8205   6.3140   2.3742   4.0314   4.4271   7.2355   2.8128   20.736   7.8237   25.664   5.6335 -4.927622 9.640903 
1 1 1   15   19   29 o   36.164   3.8151   13.554   2.7070   16.298   4.3799   11.859   3.4434   38.931   5.6252   33.396   5.1554 5.534714 7.630246 
1 1 1   15   19   30 o   25.532   5.0254   7.4867   2.4946   7.8554   4.6788   7.3402   2.9487   25.568   8.1401   25.496   5.8957 0.7150459E-01 10.05088 
1 1 1   15   19   31 o   28.308   5.0924   10.428   2.8499   6.7783   5.6432   11.677   3.3019   23.752   8.8597   32.865   5.0234 -9.112984 10.18473 
1 1 1   15   19   32 o   19.640   6.0468   1.9729   2.6465   7.4241   9.1763   1.4784   2.7639   24.617   10.515   14.663   5.9736 9.954299 12.09367 
1 1 1   15   19   33 o   19.404   7.1722   0.0000   0.0000  ?   ?    4.3864   3.6814  ?   ?    19.404   7.1722      ?      ? 
1 1 1   15   20    0 o  129.576   3.1324  167.065   7.3989  164.594   8.7970  173.038   13.678  128.086   3.4395  131.066   5.2361 0.000000 0.000000 
1 1 1   15   20    1 o  112.767   1.8132  127.246   4.0882  123.871   5.7020  130.816   5.8645  111.229   2.5632  114.305   2.5653 -3.075760 3.626375 
1 1 1   15   20    2 o   64.709   1.9887   41.837   2.5702   39.008   3.5467   44.966   3.7298   62.409   2.8415   67.008   2.7831 -4.598457 3.977396 
1 1 1   15   20    3 o  116.215   1.9377  128.517   4.3680  164.153   7.3612  109.150   5.4266  128.022   2.8750  104.408   2.5987 23.61347 3.875432 
1 1 1   15   20    4 o   62.642   2.6495   41.073   3.1753   50.349   4.2778   29.691   4.7387   70.894   3.0170   54.389   4.3563 16.50525 5.299028 
1 1 1   15   20    5 o   67.952   2.4061   47.184   3.1025   49.347   3.8736   43.314   5.1815   70.194   2.7592   65.711   3.9427 4.482857 4.812271 
1 1 1   15   20    6 f   86.161   2.1151   73.477   3.4696   77.278   5.9612   71.530   4.2668   87.803   3.3946   84.519   2.5241 3.283493 4.230239 
1 1 1   15   20    7 o   58.871   2.5962   33.044   2.9002   40.160   5.1539   29.747   3.5083   63.261   4.0735   54.481   3.2198 8.780239 5.192345 
1 1 1   15   20    8 o  106.243   2.0430  114.568   4.2753  124.238   5.7322  102.446   6.4180  111.381   2.5733  101.104   3.1740 10.27736 4.086023 
1 1 1   15   20    9 f   80.204   2.1761   64.759   3.3704   65.604   4.2610   63.347   5.5089   80.929   2.6326   79.478   3.4657 1.451790 4.352141 
1 1 1   15   20   10 o  113.106   2.3207  130.576   5.1500  153.710   7.1156  105.127   7.4632  123.851   2.8726  102.361   3.6456 21.49073 4.641347 
1 1 1   15   20   11 o  113.719   1.8580  129.164   4.2167  141.682   6.1353  117.958   5.8049  118.929   2.5794  108.509   2.6748 10.42007 3.715933 
1 1 1   15   20   12 o  127.752   2.0539  164.313   5.1721  168.128   6.8074  159.104   7.9549  129.541   2.6275  125.963   3.1576 3.577820 4.107852 
1 1 1   15   20   13 o   71.376   2.1192   51.261   2.9955   52.512   3.9950   49.655   4.5274   72.388   2.7594   70.364   3.2171 2.023453 4.238415 
1 1 1   15   20   14 o   71.336   2.1791   50.885   3.0998   49.315   4.1993   52.765   4.5947   70.135   2.9937   72.536   3.1672 -2.401215 4.358171 
1 1 1   15   20   15 o   97.727   1.9081   95.608   3.7228   93.924   5.0963   97.535   5.4512   96.810   2.6321   98.643   2.7631 -1.832611 3.816131 
1 1 1   15   20   16 o   53.875   2.5694   29.279   2.7447   30.167   3.6822   28.169   4.1174   54.816   3.3587   52.934   3.8891 1.881737 5.138713 
1 1 1   15   20   17 f   86.569   2.6600   73.716   4.1723   79.101   7.8974   71.631   4.9141   88.629   4.4553   84.509   2.9075 4.119873 5.320069 
1 1 1   15   20   18 o   66.840   2.2489   44.933   2.9970   45.952   4.1072   43.772   4.3829   67.665   3.0350   66.016   3.3196 1.648247 4.497851 
1 1 1   15   20   19 o   95.216   1.8872   91.086   3.5882   95.727   5.0360   86.300   5.1140   97.693   2.5774   92.738   2.7572 4.954781 3.774314 
1 1 1   15   20   20 o   52.424   3.0763   27.793   2.9677   27.877   3.5622   27.603   5.3652   52.650   3.3830   52.199   5.1392 0.4508629 6.152687 
1 1 1   15   20   21 o   63.809   2.6416   40.957   3.3580   40.097   4.5317   42.004   5.0005   63.087   3.5916   64.531   3.8745 -1.444027 5.283164 
1 1 1   15   20   22 o   84.020   2.0712   69.282   3.1662   75.272   5.9665   66.934   3.7356   86.383   3.4535   81.657   2.2874 4.726151 4.142336 
1 1 1   15   20   23 f  112.160   2.1752  124.985   4.2718  130.412   8.4811  123.140   4.9449  113.571   3.7338  110.749   2.2325 2.821671 4.350322 
1 1 1   15   20   24 o   52.801   2.5724   26.601   2.3948   31.836   4.8456   24.909   2.7548   55.888   4.3350   49.714   2.7707 6.174656 5.144823 
1 1 1   15   20   25 o   45.525   2.9626   20.201   2.5724   24.468   4.5132   18.147   3.1308   48.813   4.6229   42.236   3.7063 6.577431 5.925176 
1 1 1   15   20   26 o   38.568   3.5290   16.746   2.2574   13.292   4.2469   18.106   2.6650   34.917   6.3129   42.219   3.1562 -7.301964 7.057954 
1 1 1   15   20   27 o   34.630   3.7928   12.864   2.4290   12.587   4.0831   13.015   3.0219   33.793   6.2764   35.468   4.2601 -1.674908 7.585584 
1 1 1   15   20   28 o   15.838   4.5767   1.4011   2.3364  -1.6108   4.2904   2.6708   2.7856   14.740   6.6946   16.936   6.2425 -2.196233 9.153495 
1 1 1   15   20   29 o   20.892   5.5860   4.2571   2.9134   4.4679   5.8255   4.1868   3.3644   21.981   8.7844   19.802   6.9026 2.179878 11.17193 
1 1 1   15   20   30 o   44.676   5.7831   27.579   3.3237   19.222   8.7606   28.984   3.5922   36.444   11.057   52.909   3.3947 -16.46557 11.56615 
1 1 1   15   20   31 o   37.617   5.9634   19.070   3.3836   15.584   8.7542   19.683   3.6687   32.144   11.141   43.090   4.2570 -10.94531 11.92674 
1 1 1   15   20   32 o   18.147   5.7193   1.6249   3.0633   1.2015   8.8054   1.6831   3.2674   20.665   9.4453   15.629   6.4519 5.035796 11.43856 
1 1 1   15   21    0 o   91.316   3.6337   76.200   4.8831   72.580   5.2898   97.070   12.700   84.979   3.1216   97.653   6.5627 0.000000 0.000000 
1 1 1   15   21    1 o  128.536   2.6697  167.460   6.7872  182.721   9.2328  149.517   10.011  135.009   3.4193  122.062   4.1009 12.94688 5.339423 
1 1 1   15   21    2 o  224.718   3.6595  495.692   16.073  454.759   20.333  563.879   26.243  212.740   4.7788  236.697   5.5435 -23.95700 7.318961 
1 1 1   15   21    3 o  123.802   2.5975  153.514   6.3231  154.767   9.9103  152.653   8.2117  124.196   3.9898  123.408   3.3271 0.7879639 5.194963 
1 1 1   15   21    4 o  139.952   2.1518  195.978   6.0134  191.611   8.2388  200.957   8.7970  138.292   2.9788  141.613   3.1060 -3.320923 4.303522 
1 1 1   15   21    5 o  157.649   2.8941  244.078   8.8598  271.401   14.687  228.449   11.108  164.380   4.4675  150.919   3.6803 13.46040 5.788179 
1 1 1   15   21    6 o   85.833   1.8121   73.788   3.1107   74.014   4.3864   73.559   4.4122   85.966   2.5512   85.700   2.5742 0.2658005 3.624291 
1 1 1   15   21    7 o   77.835   2.2586   61.658   3.3598   57.490   5.5505   64.068   4.2209   75.696   3.6663   79.974   2.6389 -4.277542 4.517261 
1 1 1   15   21    8 o  125.417   2.1808  157.762   5.4579  144.516   7.6635  171.397   7.7750  120.060   3.1915  130.773   2.9727 -10.71259 4.361529 
1 1 1   15   21    9 o  123.682   2.6023  144.395   5.7025  173.360   11.470  134.885   6.5723  131.344   4.3664  116.020   2.8324 15.32367 5.204606 
1 1 1   15   21   10 o   97.579   1.8367   95.121   3.5787  102.641   5.2108   88.408   4.9236  101.220   2.5740   93.937   2.6207 7.283150 3.673341 
1 1 1   15   21   11 o  185.732   3.0625  344.233   10.917  355.815   18.348  337.886   13.583  188.002   4.8798  183.463   3.7019 4.538391 6.125099 
1 1 1   15   21   12 o   91.979   2.1663   81.177   3.8585   99.507   6.5245   71.318   4.7848   99.603   3.2753   84.355   2.8361 15.24845 4.332568 
1 1 1   15   21   13 o  103.322   1.8826  106.659   3.8728  103.804   5.2052  110.200   5.7965  101.786   2.5569  104.858   2.7640 -3.072098 3.765276 
1 1 1   15   21   14 o  126.398   2.3013  160.820   5.5966  158.463   9.2450  162.183   7.0314  125.604   3.6802  127.192   2.7641 -1.587944 4.602616 
1 1 1   15   21   15 o   66.961   2.2402   45.064   2.9740   45.508   3.9645   44.492   4.4976   67.356   2.9429   66.567   3.3782 0.7883606 4.480305 
1 1 1   15   21   16 o   98.145   1.8488   96.176   3.6109   92.947   4.8368  100.241   5.4272   96.301   2.5113   99.989   2.7139 -3.688095 3.697562 
1 1 1   15   21   17 o   72.151   2.5956   50.906   3.6332   58.152   6.0637   46.848   4.5379   76.010   3.9887   68.292   3.3225 7.718529 5.191208 
1 1 1   15   21   18 o  160.036   2.2617  256.138   7.1054  251.348   9.1671  263.345   11.246  158.238   2.8966  161.835   3.4744 -3.597260 4.523485 
1 1 1   15   21   19 o  110.310   1.8625  122.225   4.1044  128.087   5.7800  116.263   5.8293  112.991   2.5577  107.629   2.7080 5.362221 3.724977 
1 1 1   15   21   20 o   51.018   2.8245   24.398   2.6879   31.550   4.9941   21.482   3.1892   55.846   4.4713   46.189   3.4523 9.657337 5.648966 
1 1 1   15   21   21 o   68.503   3.1676   46.895   3.0061   48.628   8.0890   46.617   3.2380   68.870   5.8727   68.136   2.3761 0.7334976 6.335155 
1 1 1   15   21   22 f   47.143   3.1581   22.078   2.5702   23.561   5.2341   21.606   2.9505   47.987   5.4537   46.300   3.1863 1.687099 6.316249 
1 1 1   15   21   23 o   39.276   3.4864   14.650   2.4678   18.547   4.8650   13.300   2.8636   42.368   5.7414   36.184   3.9569 6.183678 6.972878 
1 1 1   15   21   24 f   46.904   2.9713   23.062   2.4373   21.198   4.6789   23.756   2.8553   45.321   5.1619   48.488   2.9443 -3.167091 5.942602 
1 1 1   15   21   25 o   43.335   3.3772   19.158   2.8956   21.395   4.5134   17.592   3.7747   45.392   4.9716   41.278   4.5723 4.114014 6.754426 
1 1 1   15   21   26 o   25.628   5.0837   6.7437   2.4165   8.9450   4.9379   6.0505   2.7709   27.835   8.2722   23.420   5.9115 4.414894 10.16735 
1 1 1   15   21   27 o   18.316   5.3713   2.2202   2.5474   0.4108   6.7748   2.5182   2.7492   19.943   8.7786   16.689   6.1920 3.254202 10.74267 
1 1 1   15   21   28 o   44.662   3.0218   19.598   2.4897   24.178   4.6818   17.792   2.9399   47.779   4.8995   41.545   3.5382 6.233852 6.043543 
1 1 1   15   21   29 o   20.548   5.4180   4.6901   2.7014  -4.7295   8.8693   5.6532   2.8361   18.893   8.9084   22.203   6.1692 -3.310043 10.83603 
1 1 1   15   21   30 o   34.985   5.6651   18.514   2.8633   9.2210   8.9653   19.569   3.0216   26.576   10.782   43.393   3.4816 -16.81737 11.33024 
1 1 1   15   21   31 o   46.233   5.5485   23.156   2.9066   31.014   9.5791   22.359   3.0504   46.142   10.597   46.325   3.2924 -0.1831779 11.09706 
1 1 1   15   22    0 o   95.094   2.6777   92.882   4.9239  100.254   6.4052   82.231   7.6990   99.910   3.2128   90.278   4.2847 0.000000 0.000000 
1 1 1   15   22    1 o   65.552   2.0211   43.013   2.6483   44.461   3.8206   41.674   3.6742   66.613   2.8678   64.491   2.8486 2.121315 4.042132 
1 1 1   15   22    2 o   62.574   2.7959   39.113   3.1573   38.861   3.7275   39.753   5.9399   62.270   2.9930   62.878   4.7233 -0.6079597 5.591749 
1 1 1   15   22    3 o   59.734   2.1559   35.543   2.5612   41.306   3.7733   30.620   3.4877   64.201   2.9386   55.267   3.1553 8.933964 4.311772 
1 1 1   15   22    4 o   99.064   2.4735   96.614   4.8428   78.701   6.4132  120.380   7.3871   88.568   3.6205  109.561   3.3712 -20.99338 4.947063 
1 1 1   15   22    5 o  168.339   3.0718  277.213   10.199  238.842   13.172  334.666   16.117  154.189   4.2713  182.489   4.4160 -28.29951 6.143670 
1 1 1   15   22    6 o  233.768   3.4004  552.212   15.807  578.750   21.569  521.425   23.232  239.950   4.4945  227.587   5.1040 12.36340 6.800874 
1 1 1   15   22    7 o  273.898   3.7824  760.227   19.674  742.021   33.350  769.944   24.365  271.033   6.1525  276.763   4.4017 -5.729980 7.564901 
1 1 1   15   22    8 o  207.921   2.8149  434.251   11.700  433.311   16.798  435.136   16.305  207.688   4.0441  208.154   3.9165 -0.4661865 5.629725 
1 1 1   15   22    9 o   79.326   1.9495   62.292   3.0577   58.314   3.9840   67.995   4.7698   76.291   2.6111   82.362   2.8956 -6.071396 3.899038 
1 1 1   15   22   10 o  105.040   2.0396  110.084   4.2166  113.397   6.6208  107.823   5.4693  106.343   3.1129  103.736   2.6361 2.606964 4.079166 
1 1 1   15   22   11 o   71.655   2.0650   51.010   2.9141   48.964   3.7707   54.044   4.5919   69.900   2.6972   73.410   3.1275 -3.509933 4.129949 
1 1 1   15   22   12 o   72.822   2.3571   54.359   3.2262   56.793   3.9881   49.751   5.4880   75.278   2.6489   70.366   3.8996 4.911667 4.714226 
1 1 1   15   22   13 o  110.576   2.1436  123.108   4.7104  127.156   6.3765  118.246   6.9886  112.607   2.8313  108.545   3.2192 4.061226 4.287129 
1 1 1   15   22   14 o   23.997   4.8363   6.1958   2.4330   7.1330   3.0054   4.4136   4.1444   26.038   5.9057   21.956   7.6603 4.082819 9.672534 
1 1 1   15   22   15 o  169.923   2.1459  289.570   7.2899  294.921   10.490  284.571   10.138  171.435   3.0594  168.410   3.0099 3.025620 4.291819 
1 1 1   15   22   16 o   79.356   2.1295   63.314   3.3734   65.128   4.6728   61.340   4.8751   80.557   2.9003   78.156   3.1188 2.400299 4.258986 
1 1 1   15   22   17 o   42.076   3.4483   17.883   2.9005   17.196   4.0444   18.612   4.1621   41.241   4.9034   42.910   4.8498 -1.669582 6.896610 
1 1 1   15   22   18 o  111.043   2.8374  126.265   5.9026  118.609   10.174  130.149   7.2471  108.298   4.6970  113.788   3.1845 -5.489937 5.674744 
1 1 1   15   22   19 o   59.832   3.4858   33.819   3.2580   40.475   7.8192   32.421   3.5839   62.895   6.2161   56.770   3.1566 6.124809 6.971633 
1 1 1   15   22   20 o   47.340   3.2559   23.636   2.8785   20.077   4.8355   25.589   3.5824   44.327   5.4543   50.353   3.5573 -6.025902 6.511830 
1 1 1   15   22   21 f   63.994   3.2441   37.565   3.1325   48.140   7.9751   35.636   3.4062   68.482   5.8228   59.505   2.8621 8.976337 6.488163 
1 1 1   15   22   22 o   72.826   2.4021   54.228   2.9833   52.526   6.0414   54.777   3.4308   71.841   4.2047   73.812   2.3240 -1.970543 4.804194 
1 1 1   15   22   23 o   25.917   4.8184   7.7908   2.3604   4.8004   5.1442   8.5883   2.6566   22.885   8.4743   28.949   4.5884 -6.063646 9.636754 
1 1 1   15   22   24 o   41.368   3.1508   16.460   2.3131   20.259   4.6500   15.211   2.6664   44.085   5.2740   38.652   3.4492 5.432281 6.301694 
1 1 1   15   22   25 o   65.153   2.2551   42.443   2.5898   44.848   5.0964   41.606   3.0070   66.112   3.8543   64.194   2.3421 1.917938 4.510146 
1 1 1   15   22   26 o   20.598   4.8380   4.7962   2.4660  -0.0167   5.0857   6.2757   2.8197   17.421   7.6375   23.774   5.9408 -6.353058 9.675924 
1 1 1   15   22   27 f   30.368   6.1848   7.0265   2.3271   18.717   9.0164   6.1922   2.4087   37.038   11.213   23.697   5.2228 13.34132 12.36965 
1 1 1   15   22   28 o   38.786   5.6499   19.120   2.6173   16.076   8.3066   19.455   2.7577   34.058   10.846   43.514   3.1688 -9.455669 11.29979 
1 1 1   15   22   29 o   25.060   6.5199   4.2379   2.6777   16.332   9.2338   3.1275   2.7980   32.727   11.433   17.392   6.2713 15.33558 13.03979 
1 1 1   15   22   30 o   15.309   5.0199  -0.0290   2.6414  -8.2618   8.6967   0.8076   2.7724   16.819   8.1720   13.799   5.8324 3.019955 10.03984 
1 1 1   15   22   31 o   32.516   5.3963   17.432   2.8284   5.8958   9.3425   18.596   2.9677   23.015   10.199   42.018   3.5315 -19.00248 10.79264 
1 1 1   15   23    0 o   93.221   4.1067   91.461   6.9728   79.869   12.143   97.163   8.5168   88.281   6.9626   98.160   4.3567 0.000000 0.000000 
1 1 1   15   23    1 o   42.287   4.1845   18.650   2.8632   18.945   3.2710   17.686   5.9217   43.444   3.7647   41.131   7.4745 2.312824 8.369024 
1 1 1   15   23    2 o  133.143   2.6027  166.133   6.1479  153.837   7.0811  203.777   12.390  123.896   2.8577  142.390   4.3508 -18.49462 5.205343 
1 1 1   15   23    3 f  105.773   1.8191  111.970   3.8462  108.057   5.3437  116.177   5.5405  103.857   2.5726  107.688   2.5724 -3.831146 3.638109 
1 1 1   15   23    4 o   64.751   2.0554   41.979   2.6591   41.062   3.6641   42.999   3.8651   64.007   2.8622   65.495   2.9507 -1.487564 4.110854 
1 1 1   15   23    5 o  166.337   2.2813  278.058   7.5053  273.572   11.451  281.435   9.9371  165.121   3.4676  167.553   2.9654 -2.431915 4.562608 
1 1 1   15   23    6 o   97.441   1.9732   94.155   3.7385   99.347   6.1159   91.057   4.7238   99.541   3.0720   95.342   2.4773 4.199104 3.946447 
1 1 1   15   23    7 o  118.296   2.6149  135.243   5.4669  151.716   10.885  129.686   6.3223  122.835   4.4305  113.756   2.7789 9.078781 5.229889 
1 1 1   15   23    8 o   97.629   2.1627   94.338   4.1566  102.309   6.5852   89.058   5.3592  100.995   3.2602   94.263   2.8427 6.732803 4.325444 
1 1 1   15   23    9 o  171.822   2.8765  294.744   9.5815  289.014   12.086  304.437   15.720  169.686   3.5613  173.957   4.5184 -4.270737 5.753097 
1 1 1   15   23   10 o  112.404   2.1902  126.517   4.9169  130.648   7.1843  122.877   6.7437  114.122   3.1476  110.687   3.0463 3.435188 4.380358 
1 1 1   15   23   11 o  121.005   2.0078  147.653   4.8031  152.837   6.3940  140.940   7.2763  123.485   2.5890  118.525   3.0695 4.959297 4.015558 
1 1 1   15   23   12 o   62.320   2.3648   39.707   2.8797   43.185   3.7990   35.010   4.4153   65.618   2.8948   59.022   3.7403 6.595562 4.729690 
1 1 1   15   23   13 f   80.420   2.0181   65.510   3.2062   70.103   4.3105   59.823   4.7967   83.628   2.5772   77.212   3.1062 6.415718 4.036154 
1 1 1   15   23   14 o   38.138   3.9348   14.456   2.9570   13.261   3.8092   16.269   4.6905   36.215   5.2591   40.060   5.8544 -3.844906 7.869676 
1 1 1   15   23   15 o   78.150   2.1292   61.776   3.2837   73.822   4.6678   49.974   4.6204   85.777   2.7209   70.522   3.2759 15.25496 4.258443 
1 1 1   15   23   16 o  103.082   2.2669  108.658   4.1122  102.774   7.9057  110.840   4.8148  101.014   3.9132  105.151   2.2895 -4.136627 4.533721 
1 1 1   15   23   17 o   81.742   2.1259   67.190   3.2182   66.994   5.7610   67.279   3.8800   81.581   3.5308   81.902   2.3687 -0.3210754 4.251761 
1 1 1   15   23   18 o   21.067   5.2745   3.2148   2.7977   6.7663   4.6641   1.2187   3.4966   25.580   8.1255   16.554   6.7273 9.025627 10.54900 
1 1 1   15   23   19 o   86.186   2.2757   74.590   3.8330   76.020   6.1346   73.675   4.9092   86.795   3.5340   85.578   2.8683 1.217155 4.551472 
1 1 1   15   23   20 o   50.010   3.2678   24.537   2.9374   27.523   5.6820   23.448   3.4316   51.842   5.4801   48.179   3.5613 3.663464 6.535589 
1 1 1   15   23   21 o   62.826   4.5955   40.113   3.0594   42.371   11.075   39.927   3.1833   62.667   8.8368   62.985   2.5270 -0.3180847 9.191031 
1 1 1   15   23   22 o   19.072   4.9579   3.2744   2.3028   2.1883   4.6431   3.6287   2.6520   19.289   7.7865   18.856   6.1394 0.4329224 9.915712 
1 1 1   15   23   23 f   53.689   2.6833   30.502   2.5288   27.181   4.7843   31.789   2.9790   51.296   4.6634   56.082   2.6559 -4.786427 5.366679 
1 1 1   15   23   24 o   53.957   3.5426   29.781   2.7083   31.212   7.0561   29.534   2.9329   53.911   6.5442   54.003   2.7155 -0.9212112E-01 7.085240 
1 1 1   15   23   25 o   35.876   5.0692   14.537   2.3220   14.113   6.8061   14.593   2.4702   33.949   9.5975   37.803   3.2672 -3.854771 10.13839 
1 1 1   15   23   26 o   22.428   6.2962   4.2856   2.9041   5.0792   9.5536   4.2048   3.0484   25.147   10.735   19.710   6.5823 5.436930 12.59245 
1 1 1   15   23   27 o   25.654   5.7121   6.0111   2.5423   11.871   6.5316   4.9648   2.7599   30.340   9.6134   20.967   6.1721 9.372990 11.42422 
1 1 1   15   23   28 o   26.113   6.1362   7.0414   2.4359   10.410   9.3042   6.7935   2.5239   27.632   11.077   24.594   5.2832 3.037861 12.27238 
1 1 1   15   23   29 o   26.309   5.3824   8.6870   2.0457   5.4226   8.7095   8.8776   2.1046   23.476   10.141   29.142   3.6108 -5.666109 10.76474 
1 1 1   15   23   30 o   28.340   6.5536   10.665   3.7452   12.233   8.9844   10.336   4.1202   27.830   10.976   28.850   7.1643 -1.020357 13.10730 
1 1 1   15   24    0 o   55.465   3.9190   32.611   3.4389   33.218   3.8896   30.438   7.3596   57.285   3.4203   53.646   7.0524 0.000000 0.000000 
1 1 1   15   24    1 o   68.429   2.7470   46.921   3.3249   46.804   3.8811   47.244   6.4455   68.336   2.8397   68.522   4.7032 -0.1858749 5.494013 
1 1 1   15   24    2 f   71.264   2.0182   50.966   2.8729   48.827   4.1044   53.020   4.0227   69.792   2.9405   72.737   2.7652 -2.945030 4.036434 
1 1 1   15   24    3 o  164.436   3.2466  271.818   10.672  266.284   14.827  277.768   15.373  162.707   4.5564  166.164   4.6260 -3.456543 6.493100 
1 1 1   15   24    4 o   55.221   2.4125   30.518   2.6389   31.137   4.0378   30.056   3.4866   55.697   3.6248   54.744   3.1844 0.9524384 4.824903 
1 1 1   15   24    5 o   95.266   2.1426   91.368   4.0526   78.365   5.7098  104.569   5.7529   88.391   3.2299  102.142   2.8161 -13.75134 4.285137 
1 1 1   15   24    6 o  142.240   2.2330  201.455   6.2871  212.826   9.7160  193.263   8.2462  145.644   3.3355  138.837   2.9697 6.807602 4.465989 
1 1 1   15   24    7 o  200.680   3.4132  401.583   13.476  427.703   21.327  384.224   17.386  205.947   5.1777  195.412   4.4486 10.53540 6.826315 
1 1 1   15   24    8 o  136.384   2.3474  186.605   6.4011  183.317   8.9226  190.092   9.1882  135.149   3.3010  137.619   3.3383 -2.469223 4.694764 
1 1 1   15   24    9 o   65.118   2.8921   42.233   3.7417   39.196   4.9565   46.257   5.7053   62.434   3.9694   67.802   4.2073 -5.367767 5.784290 
1 1 1   15   24   10 o   91.221   2.1122   79.203   3.6695   97.474   6.4781   70.571   4.4526   98.540   3.2871   83.902   2.6535 14.63823 4.224417 
1 1 1   15   24   11 o   27.440   5.2127   7.4023   2.8963   10.671   4.7423   5.4578   3.6577   31.719   7.5699   23.161   7.1683 8.558346 10.42533 
1 1 1   15   24   12 o  105.423   2.3657  111.641   4.9874  110.097   7.0729  113.169   7.0337  104.693   3.3779  106.152   3.3130 -1.459419 4.731441 
1 1 1   15   24   13 o   79.002   1.9915   62.630   3.1269   62.624   4.1941   62.637   4.6917   79.013   2.6541   78.990   2.9698 0.2263641E-01 3.982927 
1 1 1   15   24   14 o   78.325   3.2690   62.934   3.4269   60.611   9.4402   63.286   3.6778   77.194   6.1146   79.455   2.3144 -2.260994 6.537933 
1 1 1   15   24   15 o   63.673   2.8225   40.573   3.3132   41.626   6.0198   40.115   3.9684   64.166   4.6909   63.181   3.1405 0.9845886 5.645065 
1 1 1   15   24   16 o   51.226   3.0957   27.297   2.9396   24.353   5.0898   28.771   3.6009   48.982   5.1956   53.470   3.3672 -4.488132 6.191341 
1 1 1   15   24   17 o   42.838   3.4771   17.896   2.6038   20.277   5.2746   17.129   2.9941   44.481   5.9291   41.196   3.6340 3.285004 6.954101 
1 1 1   15   24   18 o   48.841   3.0462   24.636   2.7785   22.845   4.7967   25.541   3.4086   47.355   5.0646   50.328   3.3864 -2.972885 6.092492 
1 1 1   15   24   19 o   61.872   2.4039   36.198   2.7311   44.935   5.1979   32.867   3.2099   66.605   3.9020   57.139   2.8089 9.466751 4.807838 
1 1 1   15   24   20 o   33.504   4.2771   11.733   2.4939   12.115   4.7797   11.590   2.9233   33.290   7.3744   33.719   4.3348 -0.4293213 8.554141 
1 1 1   15   24   21 o   55.361   2.6238   31.279   2.5951   30.888   4.9172   31.429   3.0552   54.913   4.4773   55.809   2.7372 -0.8957825 5.247664 
1 1 1   15   24   22 o   34.393   5.1292   10.728   2.4588   16.718   7.0286   9.8928   2.6247   37.755   9.3461   31.031   4.2292 6.724445 10.25843 
1 1 1   15   24   23 o   42.840   2.7651   0.0000   0.0000  ?   ?    18.596   2.3692  ?   ?    42.840   2.7651      ?      ? 
1 1 1   15   24   24 o   18.973   5.3925   2.6381   2.4456   2.2273   6.4612   2.7068   2.6421   21.034   8.8979   16.911   6.0945 4.123211 10.78497 
1 1 1   15   24   25 o   39.347   4.7470   16.823   2.3879   18.038   6.7494   16.649   2.5530   38.371   8.9506   40.324   3.1656 -1.952938 9.493927 
1 1 1   15   24   26 o   27.535   6.5418   6.1860   2.2887   14.925   10.276   5.7299   2.3477   32.349   11.978   22.721   5.2650 9.628485 13.08370 
1 1 1   15   24   27 o   30.721   5.8377   13.327   3.2245   6.5225   9.5024   14.212   3.4279   24.983   10.687   36.459   4.7011 -11.47517 11.67543 
1 1 1   15   24   28 o   24.893   6.6673   4.3183   3.0490   16.300   9.4896   2.9390   3.2197   32.343   11.561   17.444   6.6453 14.89889 13.33451 
1 1 1   15   24   29 o   34.994   6.2713   15.760   3.2872   17.355   9.7006   15.554   3.4939   32.068   11.666   37.920   4.6070 -5.852020 12.54265 
1 1 1   15   25    0 o   99.613   4.0626   95.717   7.3815  113.377   13.915   88.801   8.7077  105.497   6.6492   93.729   4.6698 0.000000 0.000000 
1 1 1   15   25    1 o   65.453   2.1656   43.027   2.8304   41.613   4.0756   44.345   3.9339   64.406   3.1639   66.500   2.9578 -2.093971 4.331190 
1 1 1   15   25    2 o   83.022   1.9462   69.149   3.2204   68.391   4.7423   69.799   4.3871   82.590   2.8710   83.454   2.6285 -0.8635254 3.892494 
1 1 1   15   25    3 o   82.781   2.0558   66.226   3.3077   79.244   5.5221   58.941   4.1308   88.879   3.1065   76.682   2.6935 12.19699 4.111573 
1 1 1   15   25    4 o   68.297   2.0688   42.031   2.6382   60.960   4.9402   34.479   3.1204   77.946   3.1690   58.649   2.6602 19.29703 4.137565 
1 1 1   15   25    5 o  151.320   3.3886  229.890   10.255  229.890   10.255  ?   ?   151.320   3.3886  ?   ?       ?      ? 
1 1 1   15   25    6 o  134.283   2.6241  181.539   6.9146  182.979   8.9720  179.431   10.851  135.006   3.3228  133.561   4.0623 1.444107 5.248144 
1 1 1   15   25    7 o  137.040   3.1505  189.281   8.6233  178.016   12.192  200.559   12.199  132.927   4.5858  141.152   4.3212 -8.224396 6.300964 
1 1 1   15   25    8 o   62.503   3.1009   39.758   3.8318   43.403   5.2082   35.456   5.6576   65.699   3.9637   59.307   4.7698 6.392128 6.201746 
1 1 1   15   25    9 o   64.708   2.9788   42.235   3.8386   43.228   5.2304   41.076   5.6513   65.556   3.9893   63.860   4.4247 1.695747 5.957574 
1 1 1   15   25   10 o   94.145   2.5875   87.505   4.8165   99.845   7.5382   78.992   6.2612   99.635   3.7829   88.654   3.5313 10.98073 5.174950 
1 1 1   15   25   11 o  141.531   2.9014  201.762   8.2107  207.979   11.693  195.716   11.532  143.689   4.0690  139.372   4.1370 4.317596 5.802712 
1 1 1   15   25   12 o   35.973   4.9613   13.643   3.4368   13.440   4.7139   13.874   5.0216   35.719   6.8426   36.228   7.1860 -0.5087242 9.922682 
1 1 1   15   25   13 o   68.038   2.5566   45.159   3.3561   51.926   5.6872   41.544   4.1571   71.785   3.9613   64.291   3.2330 7.494331 5.113164 
1 1 1   15   25   14 o   79.118   4.0612   59.214   3.4113   69.254   12.751   58.440   3.5404   81.901   7.7844   76.336   2.3190 5.564362 8.122427 
1 1 1   15   25   15 o   34.766   4.5234   13.198   2.5068   11.621   5.3522   13.641   2.8372   32.771   8.1824   36.761   3.8590 -3.990284 9.046761 
1 1 1   15   25   16 o  104.462   2.0547  109.890   4.1142  109.466   6.8723  110.126   5.1363  104.212   3.2973  104.711   2.4526 -0.4984360 4.109419 
1 1 1   15   25   17 o   64.202   2.4131   41.266   2.9087   42.496   5.1131   40.677   3.5367   64.811   3.9446   63.594   2.7807 1.217243 4.826239 
1 1 1   15   25   18 o   46.028   3.0826   21.993   2.6478   20.288   4.5676   22.855   3.2495   44.504   5.1317   47.552   3.4169 -3.047733 6.165138 
1 1 1   15   25   19 o   25.061   5.9904   5.2972   2.7029   8.7476   7.2871   4.7468   2.9105   28.939   10.152   21.183   6.3623 7.755520 11.98071 
1 1 1   15   25   20 o   18.148   6.0414  -3.0376   2.4874   4.1744   10.001  -3.5131   2.5681   26.641   11.160   9.6548   4.6311 16.98639 12.08275 
1 1 1   15   25   21 o   22.077   5.8850   3.5501   2.6341   7.0154   7.1158   2.9999   2.8355   26.386   9.9275   17.769   6.3226 8.617176 11.76991 
1 1 1   15   25   22 o   56.092   3.4910   33.790   2.7221   31.363   7.0269   34.218   2.9527   54.018   6.5042   58.166   2.5382 -4.147961 6.981931 
1 1 1   15   25   23 o   52.669   3.7870   30.296   3.0706   27.618   6.9395   30.947   3.4240   50.232   6.9075   55.106   3.1068 -4.873859 7.574008 
1 1 1   15   25   24 o   59.245   3.1935   30.481   3.0532   48.766   7.3900   26.718   3.3527   67.455   5.4777   51.035   3.2847 16.41980 6.387059 
1 1 1   15   25   25 o   23.995   5.4995   7.0722   3.4089   0.4703   6.3545   9.7399   4.0394   19.108   8.4461   28.883   7.0457 -9.775272 10.99901 
1 1 1   15   25   26 o   48.065   4.7535   27.497   3.9104   23.600   7.0667   29.216   4.6946   43.684   8.3876   52.446   4.4757 -8.761978 9.507049 
1 1 1   15   25   27 o   26.276   6.3313   8.5023   3.2982   7.5648   9.6687   8.6257   3.5086   25.497   10.840   27.055   6.5458 -1.557947 12.66264 
1 1 1   15   25   28 o   21.378   6.5216   2.2472   3.8787   10.992   9.4768   0.4876   4.2510   26.960   11.035   15.795   6.9533 11.16481 13.04318 
1 1 1   15   26    0 o   81.207   4.6188   64.068   7.0373   79.357   12.495   56.966   8.5165   87.816   7.2087   74.598   5.7766 0.000000 0.000000 
1 1 1   15   26    1 o   91.602   2.0981   84.123   3.7985   84.483   5.8428   83.859   4.9992   91.750   3.1841   91.454   2.7332 0.2967453 4.196284 
1 1 1   15   26    2 f  109.093   2.0592  118.259   4.4093  125.001   7.0227  113.871   5.6651  111.609   3.1461  106.577   2.6577 5.031174 4.118454 
1 1 1   15   26    3 o  151.850   2.3358  226.513   6.9730  258.005   11.168  206.392   8.9267  160.282   3.4839  143.418   3.1121 16.86378 4.671504 
1 1 1   15   26    4 o   81.065   3.3473   65.977   5.4269   65.977   5.4269  ?   ?    81.065   3.3473  ?   ?       ?      ? 
1 1 1   15   26    5 o   95.153   2.8141   94.853   5.1331  115.618   6.9167   69.395   7.6586  107.324   3.2223   82.983   4.6146 24.34071 5.628299 
1 1 1   15   26    6 o   71.749   2.8118   52.124   3.9778   53.991   5.2599   49.630   6.0797   73.299   3.5880   70.199   4.3303 3.100014 5.623593 
1 1 1   15   26    7 f  114.260   2.9573  130.587   6.2790  133.894   11.245  129.089   7.5688  115.158   4.8824  113.362   3.3383 1.796059 5.914572 
1 1 1   15   26    8 o   74.011   2.7749   55.211   4.0996   59.127   5.7975   51.295   5.7978   76.656   3.7815   71.365   4.0621 5.291168 5.549805 
1 1 1   15   26    9 o   54.855   3.2360   29.901   3.5201   25.419   4.6742   35.773   5.3503   50.171   4.6583   59.539   4.4931 -9.368279 6.472095 
1 1 1   15   26   10 o   99.386   2.5345   99.136   4.9925  101.025   7.6195   97.715   6.6088  100.177   3.8030   98.595   3.3515 1.581795 5.069056 
1 1 1   15   26   11 o  116.401   2.7957  135.050   6.4485  126.267   8.4608  147.224   9.9607  111.973   3.7780  120.829   4.1218 -8.855385 5.591344 
1 1 1   15   26   12 o   49.194   3.5399   24.594   3.4722   25.807   4.8096   23.274   5.0179   50.495   4.7625   47.893   5.2386 2.602180 7.079866 
1 1 1   15   26   13 o   21.829   5.3860   3.0183   3.1965  -0.8440   4.2240   8.1943   4.8899   15.854   6.9554   27.803   8.2254 -11.94903 10.77192 
1 1 1   15   26   14 o   38.318   7.2983   13.465   4.3497   21.083   11.683   12.239   4.6867   42.877   12.720   33.759   7.1589 9.117809 14.59656 
1 1 1   15   26   15 o   77.047   3.1845   60.143   3.2813   60.367   9.1283   60.110   3.5163   76.709   5.9499   77.384   2.2720 -0.6753235 6.368927 
1 1 1   15   26   16 o   66.850   3.2076   37.311   2.9338   57.746   8.7570   34.727   3.1137   74.941   5.8426   58.759   2.6496 16.18187 6.415300 
1 1 1   15   26   17 o   44.026   5.3109   24.194   2.5253   16.713   8.0308   25.015   2.6603   38.215   10.281   49.838   2.6690 -11.62265 10.62172 
1 1 1   15   26   18 o   66.898   3.2643   43.834   2.9379   48.601   8.2963   43.151   3.1415   68.317   6.0719   65.479   2.3989 2.838409 6.528639 
1 1 1   15   26   19 o   22.191   6.3687   2.9816   2.2694   5.2404   10.231   2.8648   2.3273   27.371   11.365   17.011   5.7514 10.35925 12.73749 
1 1 1   15   26   20 o   32.266   5.3817   10.950   2.2548   12.151   7.2499   10.822   2.3724   31.980   10.128   32.553   3.6439 -0.5731869 10.76338 
1 1 1   15   26   21 o   28.935   5.1098   8.1645   1.8353   10.715   6.5346   7.9460   1.9122   29.982   9.6275   27.888   3.4284 2.093992 10.21968 
1 1 1   15   26   22 o   51.626   3.7101   26.475   2.9046   30.825   7.1301   25.609   3.1805   53.155   6.7069   50.097   3.1743 3.057480 7.420189 
1 1 1   15   26   23 o   58.082   3.5830   37.361   3.0908   33.268   7.2446   38.272   3.4174   54.870   6.6015   61.293   2.7877 -6.423008 7.166013 
1 1 1   15   26   24 o   31.292   5.8440   12.280   3.4918   10.625   6.8810   12.854   4.0523   28.805   9.8877   33.779   6.2323 -4.974302 11.68793 
1 1 1   15   26   25 o   62.505   3.1545   0.0000   0.0000  ?   ?    40.278   3.9435  ?   ?    62.505   3.1545      ?      ? 
1 1 1   15   26   26 o   31.567   6.2358   14.060   3.9749   8.6647   9.6623   15.159   4.3610   26.251   10.981   36.884   5.9118 -10.63231 12.47153 
1 1 1   15   26   27 o   30.776   6.1878   12.559   3.2766   12.111   9.7902   12.615   3.4771   27.713   11.259   33.839   5.1378 -6.125490 12.37554 
1 1 1   15   27    0 o  144.862   4.6690  210.781   13.352  196.890   17.560  229.822   20.559  139.317   6.3301  150.407   6.8651 0.000000 0.000000 
1 1 1   15   27    1 o   56.002   3.3450   29.098   3.2908   26.623   3.7632   37.143   6.7842   51.454   3.6569   60.551   5.6021 -9.096413 6.689988 
1 1 1   15   27    2 o   69.914   3.4240   52.412   4.2515   56.825   5.1024   42.392   7.6889   75.200   3.3926   64.628   5.9486 10.57214 6.847994 
1 1 1   15   27    3 o   85.331   2.9568   72.944   4.6353   72.308   5.5401   74.430   8.4631   84.839   3.2651   85.824   4.9305 -0.9846954 5.913621 
1 1 1   15   27    4 o   81.594   2.6964   69.071   4.2501   77.849   5.5811   56.954   6.5574   88.036   3.1698   75.152   4.3628 12.88451 5.392721 
1 1 1   15   27    5 o   81.550   3.1702   66.636   4.6479   66.035   5.4719   68.191   8.8073   81.054   3.3755   82.046   5.3673 -0.9918289 6.340475 
1 1 1   15   27    6 o   70.465   2.9137   50.809   4.0244   54.867   5.3292   45.423   6.1392   73.853   3.6080   67.077   4.5762 6.776276 5.827444 
1 1 1   15   27    7 o   53.665   6.5053   25.979   5.0972   37.811   13.269   23.931   5.5209   58.775   11.703   48.555   5.6851 10.21999 13.01066 
1 1 1   15   27    8 o   43.020   4.2361   18.870   3.6202   19.187   4.8706   18.480   5.4113   43.470   5.6022   42.570   6.3557 0.8998985 8.472294 
1 1 1   15   27    9 o   94.937   4.4108   88.594   5.9641   96.878   15.705   87.198   6.4471   96.783   8.1136   93.090   3.4629 3.693344 8.821659 
1 1 1   15   27   10 o   53.155   5.4103   31.221   4.6287   26.433   9.2885   32.802   5.3389   49.383   9.7517   56.927   4.6892 -7.544682 10.82054 
1 1 1   15   27   11 o   39.247   5.8963   14.204   3.1308   19.675   9.2053   13.488   3.3293   42.010   10.874   36.483   4.5628 5.527054 11.79264 
1 1 1   15   27   12 o   80.619   2.9204   68.733   3.9516   60.324   7.9691   71.474   4.5505   76.920   5.1801   84.319   2.6984 -7.399178 5.840811 
1 1 1   15   27   13 o   68.478   4.7559   52.745   3.9625   42.953   11.542   54.053   4.2189   63.657   9.0660   73.299   2.8779 -9.642303 9.511783 
1 1 1   15   27   14 o   68.187   3.4951   46.561   3.7076   48.749   8.6590   46.070   4.1027   68.746   6.2978   67.628   3.0333 1.117653 6.990252 
1 1 1   15   27   15 o   57.362   3.8595   29.791   3.4561   40.787   8.5209   27.626   3.7811   62.489   6.8179   52.234   3.6194 10.25563 7.719067 
1 1 1   15   27   16 o   49.335   4.7917   25.728   3.2852   25.927   8.2789   25.691   3.5790   48.322   8.8999   50.349   3.5542 -2.026508 9.583374 
1 1 1   15   27   17 o   47.037   4.5160   21.312   2.1607   26.281   8.1231   20.934   2.2415   48.490   8.6909   45.584   2.4586 2.906216 9.031990 
1 1 1   15   27   18 o   42.466   5.1721   21.261   2.3856   17.812   7.7740   21.620   2.5065   38.690   9.9829   46.242   2.7102 -7.551834 10.34422 
1 1 1   15   27   19 o   16.761   4.9936   1.8166   1.7695  -3.6327   7.4336   2.1439   1.8218   18.669   8.5936   14.854   5.0886 3.814786 9.987179 
1 1 1   15   27   20 o   72.070   3.2104   51.382   3.9401   59.201   8.3001   49.108   4.4766   74.755   5.5515   69.385   3.2259 5.369942 6.420763 
1 1 1   15   27   21 o   37.039   4.8804   12.134   2.7880   21.423   6.9744   10.367   3.0416   42.655   8.4765   31.424   4.8397 11.23145 9.760800 
1 1 1   15   27   22 o   48.083   4.6142   27.318   2.9649   23.059   7.3327   28.150   3.2417   43.715   8.6956   52.450   3.0903 -8.734806 9.228421 
1 1 1   15   27   23 o   25.867   5.9971   7.3122   2.9685   9.2393   7.2521   6.9243   3.2536   27.229   10.066   24.505   6.5219 2.724247 11.99417 
1 1 1   15   27   24 o   24.368   5.9611   6.6110   2.9781   8.3554   7.1123   6.2401   3.2794   25.713   9.8531   23.023   6.7123 2.689497 11.92215 
1 1 1   15   27   25 o   34.690   4.9531   0.0000   0.0000  ?   ?    13.005   3.4365  ?   ?    34.690   4.9531      ?      ? 
1 1 1   15   27   26 o   24.194   5.9638   7.7580   3.2198   2.5048   9.8157   8.3914   3.4083   21.948   10.010   26.440   6.4857 -4.492836 11.92767 
1 1 1   15   27   27 o   24.229   6.3334   7.6020   3.2686   8.5624   10.225   7.4927   3.4496   24.104   10.677   24.353   6.8159 -0.2495518 12.66673 
1 1 1   15   28    0 o   65.653   4.9091   41.422   4.2913   48.299   12.290   40.467   4.5795   68.104   9.1152   63.202   3.6483 0.000000 0.000000 
1 1 1   15   28    2 o   98.764   3.1583   97.630   5.2574  100.066   10.988   96.907   5.9871   99.305   5.5326   98.222   3.0478 1.082558 6.316558 
1 1 1   15   28    3 o  155.926   3.7747  228.876   8.8952  274.521   22.285  220.226   9.7015  163.840   6.8009  148.011   3.2773 15.82925 7.549363 
1 1 1   15   28    4 o  102.547   3.1020  102.635   5.1134  112.240   11.588  100.313   5.6981  105.142   5.5105   99.952   2.8504 5.190285 6.204054 
1 1 1   15   28    5 o  124.570   2.9584  153.813   6.5795  162.793   12.711  150.527   7.6898  126.765   5.0137  122.376   3.1419 4.389023 5.916794 
1 1 1   15   28    6 o   76.154   3.6823   56.249   4.1597   62.810   10.491   55.025   4.5311   78.315   6.6980   73.993   3.0619 4.321602 7.364679 
1 1 1   15   28    7 o   68.172   3.8400   47.972   4.8015   45.385   8.6088   49.140   5.7848   66.584   6.4646   69.761   4.1462 -3.176346 7.679972 
1 1 1   15   28    8 o  120.506   3.9147  141.858   5.9119  156.221   18.110  140.145   6.2546  122.891   7.3681  118.120   2.6475 4.770531 7.829363 
1 1 1   15   28    9 o   43.566   5.9222   23.289   3.4982   15.951   9.0667   24.572   3.7918   37.822   11.203   49.310   3.8448 -11.48809 11.84431 
1 1 1   15   28   10 o   35.225   5.8186   16.451   3.3634   6.3030   8.6102   18.278   3.6537   27.984   10.813   42.467   4.3019 -14.48225 11.63714 
1 1 1   15   28   11 o  101.610   3.8622   94.969   6.3024  124.184   14.842   88.542   6.9611  109.600   6.7710   93.621   3.7177 15.97870 7.724475 
1 1 1   15   28   12 o   70.983   4.7758   58.912   4.4580   43.336   11.523   61.653   4.8345   63.750   9.0378   78.217   3.0904 -14.46730 9.551567 
1 1 1   15   28   13 o   42.428   5.5690   23.489   3.3767   13.367   7.8922   25.757   3.7359   34.434   10.504   50.422   3.7047 -15.98795 11.13804 
1 1 1   15   28   14 o   81.298   3.1603   66.177   4.0279   69.615   9.3214   65.387   4.4664   82.057   5.6798   80.538   2.7728 1.519272 6.320545 
1 1 1   15   28   15 o  108.138   2.7816  115.386   5.1838  126.466   10.645  111.942   5.9350  110.964   4.7967  105.311   2.8179 5.653008 5.563146 
1 1 1   15   28   16 o   52.868   4.0467   25.211   3.1212   35.741   8.4160   23.532   3.3609   57.642   7.3002   48.094   3.4941 9.547768 8.093333 
1 1 1   15   28   17 o   48.393   4.8233   26.305   3.0652   24.015   7.9830   26.700   3.3197   45.541   9.0865   51.246   3.2390 -5.704952 9.646510 
1 1 1   15   28   18 o   20.895   6.2044   2.9684   3.2595  -1.5456   10.065   3.4973   3.4451   22.648   10.278   19.143   6.9533 3.504457 12.40881 
1 1 1   15   28   19 o   65.821   3.4509   43.404   3.3486   48.330   8.4363   42.483   3.6483   66.964   6.2991   64.677   2.8204 2.287361 6.901704 
1 1 1   15   28   20 o   22.867   5.8647   5.1923   2.7755   5.7128   7.2723   5.1035   3.0028   24.366   9.7826   21.368   6.4713 2.998466 11.72931 
1 1 1   15   28   21 o   20.789   5.7498   3.8761   2.7815   3.5573   7.2828   3.9306   3.0097   22.394   9.4585   19.185   6.5403 3.208967 11.49952 
1 1 1   15   28   22 o   33.229   5.6610   13.093   3.0501   13.282   7.4150   13.055   3.3463   31.419   10.266   35.040   4.7750 -3.620831 11.32204 
1 1 1   15   28   23 o   30.711   5.8341   11.021   3.0110   13.263   7.3866   10.574   3.2974   30.753   10.246   30.670   5.5822 0.8301544E-01 11.66814 
1 1 1   15   28   24 f   36.684   5.4470   18.068   3.1921   13.278   7.1175   19.274   3.5714   30.705   10.058   42.664   4.1855 -11.95887 10.89400 
1 1 1   15   28   25 o   17.601   6.6878   0.0000   0.0000  ?   ?    3.1594   3.2539  ?   ?    17.601   6.6878      ?      ? 
1 1 1   15   29    0 o   81.142   4.2537   58.362   4.9367   81.851   13.461   54.712   5.3064   88.726   7.6961   73.557   3.6258 0.000000 0.000000 
1 1 1   15   29    1 o   65.325   5.9151   0.0000   0.0000  ?   ?    43.579   7.7281  ?   ?    65.325   5.9151      ?      ? 
1 1 1   15   29    2 o   33.908   7.2937   10.694   3.7816   13.653   12.015   10.369   3.9841   36.599   13.016   31.218   6.5862 5.380817 14.58736 
1 1 1   15   29    3 o   58.188   4.5232   36.763   3.9108   31.692   9.1758   37.889   4.3231   55.070   8.3311   61.307   3.5257 -6.237061 9.046417 
1 1 1   15   29    4 o   49.520   5.2857   24.942   3.7404   27.165   9.3427   24.517   4.0818   49.814   9.7244   49.226   4.1460 0.5883522 10.57138 
1 1 1   15   29    5 f  119.148   3.0197  143.260   6.4109  145.074   12.284  142.581   7.5155  119.314   5.1478  118.981   3.1583 0.3334732 6.039402 
1 1 1   15   29    6 o   34.515   6.7879   14.849   3.6724   2.1153   13.493   15.868   3.8165   29.532   12.687   39.499   4.8312 -9.966915 13.57590 
1 1 1   15   29    7 o   39.000   7.6277   16.972   4.9522   13.243   13.819   17.521   5.3046   36.758   13.834   41.242   6.4310 -4.484028 15.25538 
1 1 1   15   29    8 o   46.788   5.6940   27.034   3.8314   17.746   8.6690   29.289   4.2712   39.768   10.674   53.807   3.9690 -14.03886 11.38795 
1 1 1   15   29    9 o   64.495   3.3901   41.110   3.6266   44.615   7.8478   40.158   4.0895   65.881   5.9561   63.110   3.2399 2.770699 6.780277 
1 1 1   15   29   10 o   84.920   4.0690   69.092   4.3406   81.212   13.429   67.678   4.5868   87.860   7.6421   81.981   2.7975 5.878418 8.138064 
1 1 1   15   29   11 o   55.327   5.9723   31.245   4.1365   35.848   12.105   30.637   4.4015   55.742   11.252   54.913   4.0077 0.8297920 11.94462 
1 1 1   15   29   12 f   51.803   5.0494   33.176   3.4568   22.268   8.2513   35.498   3.8069   44.353   9.5742   59.254   3.2124 -14.90119 10.09875 
1 1 1   15   29   13 o   63.980   3.5674   40.650   3.4690   44.589   8.4192   39.845   3.8072   65.179   6.4585   62.781   3.0322 2.398052 7.134883 
1 1 1   15   29   14 o   57.361   4.0600   35.325   3.6683   32.833   8.1186   35.964   4.1119   55.247   7.3475   59.474   3.4569 -4.226795 8.120090 
1 1 1   15   29   15 o   53.295   4.7840   34.625   3.3330   25.040   8.1470   36.552   3.6527   46.568   9.0712   60.023   3.0427 -13.45523 9.567908 
1 1 1   15   29   16 o   26.358   5.7167   8.2712   2.9348   3.9366   7.7256   9.0022   3.1726   23.933   9.9030   28.783   5.7143 -4.849413 11.43339 
1 1 1   15   29   17 o   34.140   5.4718   18.990   4.2816  -8.7223   11.114   23.819   4.6398   20.554   9.8048   47.727   4.8608 -27.17245 10.94359 
1 1 1   15   29   18 f   64.508   3.6365   43.901   3.7795   43.840   8.2636   43.917   4.2501   63.462   6.5107   65.554   3.2417 -2.092571 7.273024 
1 1 1   15   29   19 o   20.261   5.5404   4.0030   2.8680  -0.6749   7.3780   4.8356   3.1128   19.676   8.8712   20.846   6.6398 -1.170324 11.08079 
1 1 1   15   29   20 o   38.972   5.4395   17.807   2.9884   17.453   7.6727   17.870   3.2446   36.474   10.151   41.469   3.9120 -4.995426 10.87901 
1 1 1   15   29   21 f   30.788   5.7021   11.513   2.8617   10.917   7.7237   11.608   3.0810   28.544   10.407   33.032   4.6636 -4.488007 11.40420 
1 1 1   15   29   22 o   22.622   6.0437   5.2538   3.0436   7.1875   7.5632   4.8801   3.3246   24.647   9.9426   20.598   6.8741 4.048950 12.08750 
1 1 1   15   29   23 o   15.328   4.9375   0.0665   2.6671  -4.4837   7.0967   0.8149   2.8780   16.612   7.8892   14.043   5.9394 2.568372 9.874992 
1 1 1   15   29   24 o   28.070   5.5031   11.957   3.2667   1.1811   9.7774   13.311   3.4658   21.282   9.8194   34.858   4.9714 -13.57572 11.00616 
1 1 1   15   30    0 o   59.397   4.8554   24.234   3.6810   57.986   12.501   21.030   3.8518   73.702   8.6843   45.092   4.3454 0.000000 0.000000 
1 1 1   15   30    1 o   41.892   5.3336   15.061   3.4642   25.136   8.5708   13.093   3.7873   47.965   9.2650   35.819   5.2867 12.14611 10.66724 
1 1 1   15   30    2 o   46.215   6.9252   28.063   3.8699   16.255   12.514   29.311   4.0694   38.572   13.325   53.857   3.7780 -15.28451 13.85046 
1 1 1   15   30    3 o   62.207   5.3540   38.249   4.0619   43.125   12.808   37.704   4.2830   63.291   10.119   61.124   3.5035 2.167225 10.70805 
1 1 1   15   30    4 o   47.710   7.1328   27.163   4.3656   21.473   13.013   27.885   4.6341   43.005   13.563   52.415   4.4207 -9.409668 14.26557 
1 1 1   15   30    5 o   39.409   6.1431   0.0000   0.0000  ?   ?    16.002   4.8419  ?   ?    39.409   6.1431      ?      ? 
1 1 1   15   30    6 f   25.898   7.4448   0.0000   0.0000  ?   ?    7.2114   4.0622  ?   ?    25.898   7.4448      ?      ? 
1 1 1   15   30    7 o   38.148   6.6630   19.458   4.7355   6.4138   11.261   22.261   5.2195   29.799   12.086   46.496   5.6128 -16.69656 13.32601 
1 1 1   15   30    8 o   63.915   4.8840   40.716   3.8194   45.555   11.958   40.166   4.0306   64.776   9.2303   63.054   3.1961 1.721970 9.767962 
1 1 1   15   30    9 o  104.946   3.7198  110.782   5.1259  116.830   14.682  109.942   5.4701  105.418   6.9638  104.475   2.6179 0.9421921 7.439570 
1 1 1   15   30   10 o   24.777   6.9672   4.1981   3.3742   6.2392   11.235   3.9957   3.5375   29.264   12.003   20.289   7.0774 8.974714 13.93433 
1 1 1   15   30   11 o   59.574   4.3244   40.145   4.0451   32.087   8.6019   42.432   4.5835   54.524   7.8882   64.624   3.5463 -10.10021 8.648736 
1 1 1   15   30   12 o   31.703   5.9397   11.272   3.1889   10.263   8.0552   11.459   3.4726   30.210   10.666   33.195   5.2305 -2.984915 11.87936 
1 1 1   15   30   13 o   52.500   4.2995   29.513   3.3965   28.559   8.0242   29.721   3.7489   50.997   7.8674   54.004   3.4710 -3.007244 8.599025 
1 1 1   15   30   14 o   33.545   5.8513   11.829   3.1363   14.221   7.8503   11.375   3.4212   34.107   10.491   32.984   5.1862 1.123425 11.70254 
1 1 1   15   30   15 o   37.730   5.6720   16.951   3.0865   14.984   7.9975   17.296   3.3457   34.523   10.582   40.937   4.0863 -6.414234 11.34395 
1 1 1   15   30   16 o   53.949   3.7844   28.953   3.1542   33.827   7.5676   27.928   3.4700   55.627   6.8021   52.271   3.3193 3.356598 7.568763 
1 1 1   15   30   17 o   52.395   5.1609   34.401   4.3348   23.563   7.9921   38.917   5.1596   43.668   9.4193   61.121   4.2208 -17.45303 10.32176 
1 1 1   15   30   18 o   35.515   5.6092   15.751   3.1144   13.033   7.5345   16.311   3.4202   31.551   10.348   39.479   4.3317 -7.927967 11.21836 
1 1 1   15   30   19 o   28.412   5.5466   10.063   2.7777   7.3058   7.5036   10.500   2.9901   25.372   10.023   31.452   4.7534 -6.080116 11.09316 
1 1 1   15   30   20 f   41.482   5.2727   18.844   3.0707   22.757   7.9523   18.158   3.3289   41.380   9.7563   41.585   4.0025 -0.2045441 10.54543 
1 1 1   15   30   21 o   41.255   5.1039   16.964   3.2502   25.971   7.8417   15.096   3.5715   45.012   9.0289   37.499   4.7621 7.513298 10.20776 
1 1 1   15   30   22 o   38.332   5.6806   17.005   3.2625   21.119   8.1098   16.210   3.5635   37.936   10.388   38.729   4.6006 -0.7928581 11.36111 
1 1 1   15   30   23 o   21.983   6.0563   5.8865   3.6831   3.6202   7.6624   6.5675   4.2001   21.175   9.3284   22.791   7.7263 -1.615040 12.11258 
1 1 1   15   31    0 o   26.311   15.193   0.0000   0.0000  ?   ?    10.832   12.674  ?   ?    26.311   15.193 0.000000 0.000000 
1 1 1   15   31    1 o   92.473   3.3242   86.432   5.7355   90.142   10.219   84.725   6.9300   93.556   5.4614   91.391   3.7914 2.165146 6.648462 
1 1 1   15   31    2 o   59.265   3.9504   30.426   3.4895   45.807   9.2990   27.905   3.7646   66.045   7.0399   52.485   3.5864 13.56055 7.900746 
1 1 1   15   31    3 o   57.271   4.2077   29.954   3.9711   41.639   9.1176   27.219   4.4115   62.853   7.2531   51.690   4.2673 11.16228 8.415339 
1 1 1   15   31    4 f   37.965   6.5579   19.406   3.7226   7.9101   11.606   20.725   3.9302   30.852   12.370   45.078   4.3594 -14.22566 13.11580 
1 1 1   15   31    5 o   51.590   5.7804   38.085   4.2057   15.469   8.6711   45.043   4.8093   36.532   10.983   66.648   3.6080 -30.11645 11.56089 
1 1 1   15   31    6 o   55.013   5.2490   25.969   3.7286   41.405   11.868   24.278   3.9275   61.195   9.6972   48.831   4.0215 12.36405 10.49796 
1 1 1   15   31    7 o   24.716   7.1332   4.1573   4.4353   3.9525   11.152   4.1957   4.8340   27.593   11.682   21.838   8.1892 5.755196 14.26645 
1 1 1   15   31    8 o   74.291   3.2784   57.385   3.8372   55.657   8.6272   57.811   4.2843   72.945   5.9135   75.636   2.8322 -2.690575 6.556708 
1 1 1   15   31    9 o   48.951   4.3933   20.826   3.3026   33.179   8.5298   18.647   3.5820   55.262   7.7175   42.640   4.2003 12.62206 8.786522 
1 1 1   15   31   10 o   27.360   5.5274   9.5101   3.2641   0.1337   8.1821   11.285   3.5596   21.870   9.6361   32.850   5.4180 -10.98015 11.05483 
1 1 1   15   31   11 o   79.855   3.3482   64.817   4.8106   69.093   9.1589   63.188   5.6532   81.041   5.6508   78.668   3.5931 2.372963 6.696400 
1 1 1   15   31   12 o   19.505   5.8567   1.8881   3.2652   0.7293   7.7659   2.1369   3.5987   21.570   9.4472   17.439   6.9249 4.131144 11.71341 
1 1 1   15   31   13 o   48.304   4.7932   23.522   4.1185   29.840   8.2506   21.425   4.7531   51.518   8.0074   45.089   5.2708 6.429253 9.586437 
1 1 1   15   31   14 o   63.940   3.6805   40.232   3.4972   47.718   8.8423   38.844   3.8076   66.148   6.6837   61.733   3.0840 4.415199 7.360918 
1 1 1   15   31   15 o   44.619   5.3667   23.748   3.2002   21.213   8.2204   24.200   3.4743   40.764   10.118   48.475   3.5836 -7.711037 10.73348 
1 1 1   15   31   16 o   36.591   6.1243   21.033   3.5722   5.6829   11.561   22.653   3.7560   26.508   11.569   46.675   4.0235 -20.16750 12.24866 
1 1 1   15   31   17 o   36.121   5.7604   12.978   3.2988   21.234   7.9399   11.255   3.6266   40.526   9.8732   31.717   5.9369 8.808870 11.52075 
1 1 1   15   31   18 o   34.974   5.5622   16.989   3.0758   10.744   7.6744   18.184   3.3572   28.303   10.368   41.645   4.0307 -13.34183 11.12436 
1 1 1   15   31   19 o   19.055   5.6692   2.7620   3.3968  -1.3219   7.6706   3.7582   3.7885   18.975   8.7324   19.136   7.2323 -0.1610355 11.33846 
1 1 1   15   31   20 o   24.877   6.0679   7.6232   3.2507   6.9879   7.8155   7.7560   3.5746   24.353   10.004   25.400   6.8706 -1.047058 12.13590 
1 1 1   15   31   21 o   40.494   5.6199   20.933   3.3925   19.718   7.9815   21.201   3.7479   36.435   10.423   44.552   4.2063 -8.116425 11.23981 
1 1 1   15   31   22 o   25.331   6.1981   7.9746   3.1801   10.928   7.9257   7.4080   3.4718   26.338   10.333   24.323   6.8477 2.014364 12.39620 
1 1 1   15   32    0 o   52.664   9.2746   34.832   8.4240   36.059   11.574   33.450   12.284   54.585   12.152   50.743   14.014 0.000000 0.000000 
1 1 1   15   32    1 o   60.435   4.3140   41.405   3.9256   33.352   8.8217   43.393   4.3835   55.481   7.9502   65.390   3.3518 -9.909008 8.627903 
1 1 1   15   32    2 o   78.549   3.4290   60.973   5.0028   71.007   9.1998   56.760   5.9612   82.558   5.5718   74.541   3.9986 8.016914 6.858090 
1 1 1   15   32    3 o   25.464   6.7744   6.3165   3.6421   0.4552   11.804   6.9331   3.8289   25.844   11.456   25.084   7.2335 0.7598228 13.54882 
1 1 1   15   32    4 f   34.409   6.1117   11.575   3.3800   17.168   8.2641   10.452   3.7040   37.809   10.539   31.009   6.1916 6.799656 12.22347 
1 1 1   15   32    5 o   21.707   6.7188   1.9721   3.3547   1.1849   11.964   2.0392   3.4949   26.149   11.570   17.265   6.8342 8.883600 13.43767 
1 1 1   15   32    6 o   18.221   5.5518   1.0725   3.3256  -7.4968   8.3641   2.6816   3.6244   18.172   8.5992   18.270   7.0245 -0.9778023E-01 11.10361 
1 1 1   15   32    7 o   16.005   5.2585  -1.7218   3.1951  -7.2699   8.0976  -0.6988   3.4772   17.880   8.4609   14.130   6.2465 3.749848 10.51695 
1 1 1   15   32    8 o   52.694   4.2838   27.407   3.3981   32.763   8.4614   26.377   3.7105   54.588   7.7502   50.801   3.6520 3.787277 8.567557 
1 1 1   15   32    9 o   26.404   6.4030   5.7625   3.1788   12.528   8.0809   4.5240   3.4575   32.048   10.717   20.760   7.0101 11.28839 12.80605 
1 1 1   15   32   10 o   48.453   4.4960   24.038   3.2562   27.278   8.0451   23.403   3.5609   49.162   8.1822   47.743   3.7293 1.419315 8.991948 
1 1 1   15   32   11 o   42.512   5.3420   18.547   3.3242   23.360   8.3069   17.630   3.6273   43.813   9.7355   41.210   4.4010 2.602924 10.68406 
1 1 1   15   32   12 o   24.945   6.2538   5.9640   3.1056   9.0847   7.8135   5.3785   3.3845   27.916   10.423   21.973   6.9145 5.942524 12.50765 
1 1 1   15   32   13 o   57.927   4.1803   33.594   4.2134   42.317   8.7223   30.939   4.8120   61.480   7.0935   54.373   4.4251 7.107746 8.360596 
1 1 1   15   32   14 o   46.994   5.2777   26.437   3.3450   23.363   8.3478   27.025   3.6510   42.801   9.9347   51.187   3.5663 -8.385933 10.55539 
1 1 1   15   32   15 o   38.184   6.4842   22.071   3.6663   10.615   12.284   23.191   3.8413   29.228   12.312   47.140   4.0744 -17.91147 12.96836 
1 1 1   15   32   16 o   33.192   5.8058   14.903   3.4051   10.177   8.0742   15.925   3.7554   27.796   10.543   38.587   4.8661 -10.79064 11.61153 
1 1 1   15   32   17 o   24.437   6.0320   7.7212   3.8557   1.9925   7.7066   9.6340   4.4532   20.936   9.2718   27.938   7.7186 -7.002384 12.06409 
1 1 1   15   32   18 o   27.566   5.0599   11.305   3.3879  -1.9500   7.7999   14.387   3.7613   18.759   8.6992   36.373   5.1705 -17.61370 10.11975 
1 1 1   15   32   19 o   29.979   6.0215   12.599   3.5453   9.8657   8.1395   13.238   3.9386   26.201   10.411   33.757   6.0532 -7.555470 12.04303 
1 1 1   15   32   20 o   47.322   4.9241   23.406   3.4312   32.691   8.5429   21.620   3.7467   49.671   8.9239   44.973   4.1655 4.697582 9.848170 
1 1 1   15   33    0 o   23.955   9.8677   9.4706   7.7672   11.235   10.615   7.4369   11.395   25.433   14.193   22.477   13.713 0.000000 0.000000 
1 1 1   15   33    1 o   54.073   6.8570   35.055   6.4532   31.756   11.868   36.440   7.6892   49.862   12.023   58.284   6.5963 -8.421997 13.71403 
1 1 1   15   33    2 o   24.084   7.0281   2.5235   3.2280   11.146   11.370   1.7675   3.3665   31.529   12.375   16.640   6.6661 14.88949 14.05624 
1 1 1   15   33    3 o   38.555   5.7364   16.986   3.3799   16.414   8.0988   17.107   3.7193   36.477   10.520   40.633   4.5767 -4.156082 11.47285 
1 1 1   15   33    4 o   39.764   5.6949   16.468   3.4159   20.376   8.4192   15.698   3.7373   40.701   10.323   38.827   4.8128 1.874062 11.38985 
1 1 1   15   33    5 o   49.987   4.5338   25.453   3.4521   29.245   8.3620   24.673   3.7902   50.979   8.2013   48.994   3.8680 1.984962 9.067668 
1 1 1   15   33    6 o   44.817   5.0384   20.192   3.3820   25.882   8.2089   19.029   3.7117   46.780   9.0987   42.854   4.3306 3.925255 10.07671 
1 1 1   15   33    7 o   72.872   3.3386   52.254   3.7646   60.657   9.0273   50.485   4.1420   75.283   5.9956   70.461   2.9392 4.822319 6.677257 
1 1 1   15   33    8 o   15.889   5.2202  -1.5878   3.2492  -8.2237   8.1288  -0.3259   3.5447   17.272   8.2740   14.505   6.3675 2.767427 10.44049 
1 1 1   15   33    9 o   29.104   5.6796   11.090   3.2056   4.3642   8.3242   12.261   3.4735   24.144   10.151   34.064   5.0984 -9.919579 11.35927 
1 1 1   15   33   10 o   35.420   6.6870   15.231   3.2438   14.823   11.741   15.264   3.3752   32.640   12.623   38.200   4.4177 -5.560139 13.37397 
1 1 1   15   33   11 o   37.467   6.3886   21.536   4.2270   7.5009   11.721   23.634   4.5319   27.627   11.845   47.308   4.7898 -19.68155 12.77714 
1 1 1   15   33   12 o   38.053   5.7226   20.780   3.1866   11.411   8.3674   22.369   3.4463   29.612   10.828   46.495   3.7061 -16.88331 11.44517 
1 1 1   15   33   13 o   39.422   5.9749   18.432   3.9407   19.521   8.3858   18.123   4.4643   37.892   10.634   40.953   5.4505 -3.060825 11.94973 
1 1 1   15   33   14 o   24.411   6.8443   6.0176   3.5083   6.8039   12.073   5.9451   3.6666   26.316   11.636   22.506   7.2101 3.809961 13.68866 
1 1 1   15   33   15 o   39.188   5.8258   19.580   3.4927   17.775   8.2767   19.971   3.8526   35.045   10.770   43.332   4.4454 -8.287235 11.65162 
1 1 1   15   33   16 o   20.591   5.9951   3.4161   2.9874   5.4138   8.1543   3.1063   3.2106   23.469   9.9652   17.714   6.6677 5.755379 11.99012 
1 1 1   15   33   17 o   16.784   5.4003   0.1853   3.4501  -3.6999   8.0145   1.0690   3.8225   17.810   8.4230   15.758   6.7608 2.051833 10.80069 
1 1 1   15   33   18 o   32.374   5.8457   12.549   3.0696   15.317   7.8326   12.046   3.3365   31.623   10.551   33.124   5.0363 -1.501436 11.69138 
1 1 1   15   33   19 o   25.300   6.3345   4.6833   3.8993   19.997   8.0888   0.0475   4.4505   35.204   10.613   15.396   6.9186 19.80815 12.66906 
1 1 1   15   34    0 o   35.893   15.076   0.0000   0.0000  ?   ?    21.198   10.820  ?   ?    35.893   15.076 0.000000 0.000000 
1 1 1   15   34    1 f   24.094   7.1135   4.4460   5.6154  -0.8070   10.794   6.3951   6.5751   23.323   10.600   24.865   9.4895 -1.542465 14.22695 
1 1 1   15   34    2 o   20.082   5.8628   2.6562   2.8334   3.1531   7.8518   2.5818   3.0381   22.999   9.7724   17.166   6.4799 5.832666 11.72558 
1 1 1   15   34    3 o   36.183   5.6335   11.852   3.1102   21.849   7.9740   10.058   3.3777   42.127   9.6643   30.238   5.7919 11.88953 11.26696 
1 1 1   15   34    4 o   43.416   4.9561   17.785   3.3254   27.361   8.0675   15.825   3.6498   47.989   8.7280   38.843   4.6982 9.146004 9.912168 
1 1 1   15   34    5 o   15.819   5.1646  -1.0852   3.1304  -7.8938   7.9799   0.1531   3.4031   17.023   8.1649   14.616   6.3267 2.406967 10.32915 
1 1 1   15   34    6 o   39.281   5.5523   16.131   3.2529   21.048   8.1461   15.198   3.5481   40.550   10.076   38.012   4.6671 2.538490 11.10453 
1 1 1   15   34    7 o   25.119   5.9835   7.5402   3.2509   4.1861   8.0561   8.1927   3.5530   23.513   9.9405   26.724   6.6631 -3.210424 11.96707 
1 1 1   15   34    8 o   27.155   6.3626   7.0160   3.0761   13.045   8.1675   6.0194   3.3205   31.363   10.772   22.947   6.7748 8.415949 12.72515 
1 1 1   15   34    9 o   28.952   5.3825   12.002   3.1877   1.4479   8.3436   13.806   3.4493   21.787   9.6481   36.118   4.7751 -14.33137 10.76504 
1 1 1   15   34   10 o   49.066   4.6480   23.902   3.5741   32.225   8.6134   22.170   3.9283   52.166   8.2557   45.965   4.2731 6.200871 9.296032 
1 1 1   15   34   11 o   85.192   3.1768   72.516   4.6224   85.646   9.7232   68.682   5.2542   88.735   5.4788   81.649   3.2175 7.086594 6.353692 
1 1 1   15   34   12 o   34.985   5.8951   11.603   3.1531   22.733   8.2317   9.6895   3.4134   40.900   10.108   29.069   6.0692 11.83121 11.79018 
1 1 1   15   34   13 o   38.201   7.1692   19.883   4.8391   20.456   11.881   19.769   5.2985   34.575   12.864   41.827   6.3338 -7.252323 14.33838 
1 1 1   15   34   14 o   19.999   6.1259   0.9296   3.3926   8.4164   8.4811  -0.4967   3.7017   25.761   10.474   14.237   6.3559 11.52322 12.25190 
1 1 1   15   34   15 o   31.596   5.7780   13.405   3.0249   11.435   8.2928   13.707   3.2487   27.556   10.619   35.637   4.5581 -8.080767 11.55595 
1 1 1   15   34   16 o   20.189   6.1673   3.4448   3.1423   0.8415   11.376   3.6598   3.2695   22.023   10.315   18.355   6.7633 3.667889 12.33459 
1 1 1   15   34   17 o   19.489   5.6549   4.1612   3.0563  -8.8054   11.613   5.1263   3.1680   18.520   9.1041   20.458   6.7102 -1.938135 11.30981 
1 1 1   15   35    0 o   19.926   8.6453   3.3217   7.2187   12.303   10.251  -5.5147   10.167   25.414   14.042   14.438   10.089 0.000000 0.000000 
1 1 1   15   35    1 o   40.777   7.7173   21.899   6.2081   20.724   7.6656   24.140   10.583   40.471   9.6024   41.083   12.084 -0.6119576 15.43461 
1 1 1   15   35    2 o   54.602   6.2113   32.834   6.3572   25.891   7.7184   47.480   11.210   46.300   8.6561   62.904   8.9102 -16.60359 12.42258 
1 1 1   15   35    3 o   28.994   6.7659   9.0989   4.7291   17.144   7.7392   4.3048   5.9743   36.070   10.246   21.918   8.8389 14.15158 13.53185 
1 1 1   15   35    4 f   35.504   7.0050   16.439   5.1513   16.030   7.7465   16.762   6.8972   34.693   10.371   36.314   9.4187 -1.621529 14.00996 
1 1 1   15   35    5 o   21.679   6.0511   3.1498   2.5663   8.7646   8.0258   2.5103   2.7085   26.906   10.430   16.452   6.1377 10.45387 12.10230 
1 1 1   15   35    6 o   27.233   6.4212   8.6372   3.6092   10.390   7.8812   8.1722   4.0599   28.275   10.485   26.191   7.4151 2.083902 12.84239 
1 1 1   15   35    7 o   17.199   5.1748   1.4344   3.0776  -8.7778   7.7511   3.3456   3.3532   16.053   7.7742   18.345   6.8321 -2.291796 10.34964 
1 1 1   15   35    8 o   23.905   6.2869   4.3234   3.0576   12.940   7.9887   2.8445   3.3096   30.315   10.630   17.495   6.7164 12.82010 12.57389 
1 1 1   15   35    9 o   51.294   4.4586   27.830   3.5836   32.723   8.3436   26.723   3.9682   52.124   8.0036   50.465   3.9317 1.659569 8.917130 
1 1 1   15   35   10 o   20.700   6.1006   2.3404   3.1558   8.5252   8.0045   1.2021   3.4340   25.888   10.313   15.512   6.5206 10.37552 12.20115 
1 1 1   15   35   11 o   19.706   5.9091   2.9442   3.4488   1.6588   8.1147   3.2276   3.8100   20.989   9.3892   18.423   7.1773 2.566912 11.81829 
1 1 1   15   35   12 o   19.652   5.6668   3.7268   3.3436  -0.8609   7.6839   4.7983   3.7136   18.926   8.7220   20.379   7.2372 -1.452477 11.33358 
1 1 1   15   35   13 o   15.930   5.2604  -2.5653   4.1729  -7.6809   7.2745  -0.0563   5.0945   15.394   7.4778   16.466   7.4006 -1.072048 10.52073 
1 1 1   15   35   14 o   24.712   6.0037   7.4801   2.9636   8.1754   8.1022   7.3727   3.1843   24.658   10.167   24.766   6.3886 -0.1081619 12.00738 
1 1 1   15   35   15 o   28.815   6.0200   11.110   3.1021   12.394   8.3446   10.905   3.3416   27.128   10.611   30.502   5.6894 -3.373949 12.04006 
1 1 1   15   36    0 o   59.653   7.2400   43.137   7.9184   41.169   11.318   45.025   11.082   57.320   11.025   61.987   9.3869 0.000000 0.000000 
1 1 1   15   36    1 o   27.471   7.2538   10.101   5.3694   11.015   7.6692   9.2225   7.5201   28.348   10.367   26.595   10.149 1.753775 14.50760 
1 1 1   15   36    2 o   29.914   6.9242   12.331   5.0099   8.3490   7.5173   15.513   6.7198   25.750   10.071   34.078   9.5051 -8.327932 13.84849 
1 1 1   15   36    3 o   46.906   7.0982   29.725   6.3533   30.730   7.9883   27.996   10.481   50.636   7.8879   43.175   11.803 7.461330 14.19631 
1 1 1   15   36    4 o   26.411   7.6253   8.3000   6.1972   5.7203   7.8288   12.629   10.142   23.590   9.8774   29.232   11.620 -5.642555 15.25058 
1 1 1   15   36    5 o   30.139   7.7881   12.417   6.1477   8.1440   7.9544   18.755   9.6878   25.557   10.243   34.720   11.734 -9.163122 15.57626 
1 1 1   15   36    6 o   29.261   7.2096   11.915   5.8689   17.653   7.6796   3.8598   9.0995   35.514   10.245   23.007   10.146 12.50745 14.41918 
1 1 1   15   36    7 o   18.480   6.1126  -3.2615   5.7286   0.0983   7.5843  -7.7247   8.7414   19.631   8.9122   17.329   8.3683 2.302689 12.22519 
1 1 1   15   36    8 o   36.166   10.519   18.953   8.0634   18.953   8.0634  ?   ?    36.166   10.519  ?   ?       ?      ? 
1 1 1   15   36    9 o   43.514   6.8480   27.459   6.2384   37.856   8.6293   16.076   9.0292   55.503   7.7738   31.526   11.276 23.97711 13.69591 
1 1 1   15   36   10 f   21.177   6.6922   2.7026   5.8610   4.5379   7.9677   0.5386   8.6519   22.110   9.6271   20.244   9.2986 1.865902 13.38449 
1 1 1   15   36   11 o   29.803   7.7085   14.011   5.9729   12.733   8.0415   15.584   8.9205   28.716   10.603   30.891   11.192 -2.174595 15.41691 
1 1 1   15   36   12 o   22.666   7.0099   4.4092   6.8620  -8.6327   11.504   11.613   8.5496   18.572   9.1074   26.761   10.659 -8.189465 14.01976 
1 1 1   15   37    0 o   27.272   10.254   15.909   7.5056   14.752   10.781   16.997   10.455   26.011   14.389   28.534   14.611 0.000000 0.000000 
1 1 1   15   37    1 o   26.673   6.9877   9.5346   5.2379   4.8889   7.3651   14.289   7.4506   22.231   9.4560   31.115   10.291 -8.883673 13.97539 
1 1 1   15   37    2 o   22.020   6.5970   4.3530   5.1049   7.7859   7.5443   1.4537   6.9333   24.542   9.9178   19.498   8.7017 5.043299 13.19404 
1 1 1   15   37    3 o   19.487   6.1878   0.8269   5.1768  -2.8363   7.6778   3.8806   7.0099   17.813   8.3667   21.161   9.1189 -3.348095 12.37568 
1 1 1   15   37    4 o   23.102   6.6760   5.5837   5.0372   10.469   7.5618   1.6867   6.7538   26.802   10.192   19.403   8.6256 7.399349 13.35193 
1 1 1   15   37    5 f   32.832   7.8691   17.129   6.0917   16.461   7.8208   18.161   9.7134   32.904   10.529   32.760   11.698 0.1442642 15.73826 
1 1 1   15   37    6 o   37.967   7.5914   22.036   6.0815   23.736   8.1434   19.894   9.1443   40.855   10.027   35.080   11.400 5.775158 15.18273 
1 1 1   15   37    7 o   27.778   10.385   11.667   7.7629   11.667   7.7629  ?   ?    27.778   10.385  ?   ?       ?      ? 
1 1 1   15   37    8 o   24.399   7.2151   8.2900   5.9270   9.2922   7.8780   6.9829   8.9972   25.189   10.153   23.608   10.254 1.581141 14.43026 
1 1 1   15   37    9 o   18.268   6.0863  -1.7258   5.8341   1.0870   8.0395  -4.8548   8.4793   19.365   8.9232   17.171   8.2796 2.194384 12.17268 
1 1 1   15   38    0 o   16.976   8.0426   2.7171   7.3152   5.8709   10.583  -0.1682   10.123   18.522   12.090   15.429   10.610 0.000000 0.000000 
1 1 1   15   38    1 o   29.537   7.2340   14.010   5.2253   15.242   7.5353   12.870   7.2523   30.684   10.349   28.389   10.110 2.294191 14.46791 
1 1 1   15   38    2 o   27.555   6.9713   11.897   5.1942   7.1321   7.5211   16.242   7.1821   22.956   9.6498   32.154   10.064 -9.198284 13.94251 
1 1 1   16    0    0 o  742.441   16.054  5553.30  237.882  5570.99  337.444  5535.82  335.398  743.611   22.736  741.270   22.670 0.000000 0.000000 
1 1 1   16    0    1 o  398.706   6.1334  1594.08   48.856  1598.39   69.285  1589.82   68.903  399.241   8.6863  398.171   8.6615 0.000000 0.000000 
1 1 1   16    0    2 o  632.312   9.6476  4017.42  121.880  4016.61  172.316  4018.23  172.412  632.248   13.641  632.375   13.646 0.000000 0.000000 
1 1 1   16    0    3 o  183.176   3.1735  336.250   11.611  338.371   16.487  334.165   16.353  183.749   4.4923  182.602   4.4838 0.000000 0.000000 
1 1 1   16    0    4 o   92.335   3.6220   86.219   6.2511   85.688   10.832   86.485   7.6541   91.966   5.9402   92.705   4.1460 0.000000 0.000000 
1 1 1   16    0    5 o  453.308   8.5448  2064.17   72.792  2068.66  126.485  2061.95   89.009  453.290   13.981  453.326   9.8276 0.000000 0.000000 
1 1 1   16    0    6 o  308.223   4.8304  951.740   29.728  970.363   42.897  934.532   41.236  311.118   6.9015  305.327   6.7601 0.000000 0.000000 
1 1 1   16    0    7 o  353.582   5.4831  1253.75   38.733  1254.69   54.867  1252.82   54.686  353.713   7.7642  353.452   7.7442 0.000000 0.000000 
1 1 1   16    0    8 o  217.109   3.6014  472.457   15.618  472.105   22.196  472.802   21.980  217.026   5.1200  217.192   5.0661 0.000000 0.000000 
1 1 1   16    0    9 o   80.353   4.2401   65.857   6.0361   65.353   11.363   66.055   7.1243   79.816   7.2301   80.890   4.4317 0.000000 0.000000 
1 1 1   16    0   10 o  407.678   6.2882  1668.06   51.206  1687.83   73.321  1649.24   71.545  410.029   8.9505  405.328   8.8349 0.000000 0.000000 
1 1 1   16    0   11 f  198.990   3.3961  396.858   13.494  401.625   19.376  392.367   18.804  200.147   4.8466  197.832   4.7586 0.000000 0.000000 
1 1 1   16    0   12 o  347.458   6.6063  1213.21   43.290  1211.67   53.124  1216.26   74.689  347.444   7.6532  347.472   10.770 0.000000 0.000000 
1 1 1   16    0   13 o  157.926   2.9181  249.898   9.1881  253.413   13.421  246.799   12.605  158.962   4.2281  156.891   4.0230 0.000000 0.000000 
1 1 1   16    0   14 o   22.854   7.4999   7.7277   3.7960   6.8140   6.0063   8.3353   4.8982   21.451   11.054   24.257   10.139 0.000000 0.000000 
1 1 1   16    0   15 o  250.928   4.8723  634.626   23.283  638.887   28.937  626.800   39.212  252.322   5.7407  249.534   7.8742 0.000000 0.000000 
1 1 1   16    0   16 o   90.485   3.1006   81.201   5.1847   86.199   9.3617   78.989   6.2269   92.341   5.1018   88.628   3.5250 0.000000 0.000000 
1 1 1   16    0   17 o   73.137   2.8794   54.558   4.0732   51.724   6.4503   56.437   5.2531   71.433   4.5530   74.842   3.5262 0.000000 0.000000 
1 1 1   16    0   18 o   73.172   2.8309   54.585   4.0351   51.409   6.2528   56.852   5.2822   71.232   4.4243   75.112   3.5330 0.000000 0.000000 
1 1 1   16    0   19 o  182.572   3.9201  332.230   13.046  342.432   24.114  328.009   15.513  184.339   6.5588  180.805   4.2953 0.000000 0.000000 
1 1 1   16    0   20 o   40.799   4.5613   17.490   3.4030   17.898   5.4437   17.227   4.3600   40.434   7.4452   41.164   5.2718 0.000000 0.000000 
1 1 1   16    0   21 o   88.099   2.6193   78.747   4.5446   73.561   6.8275   82.873   6.0896   85.407   4.0160   90.790   3.3638 0.000000 0.000000 
1 1 1   16    0   22 o  164.020   4.2063  270.162   13.778  270.162   13.778  ?   ?   164.020   4.2063  ?   ?  0.000000 0.000000 
1 1 1   16    0   23 o   51.394   3.6758   27.447   3.5926   26.751   5.7856   27.884   4.5834   50.616   5.8481   52.171   4.4550 0.000000 0.000000 
1 1 1   16    0   24 o   49.068   4.1060   26.023   3.6659   21.130   5.8381   29.208   4.7104   44.720   6.8892   53.415   4.4697 0.000000 0.000000 
1 1 1   16    0   25 o   72.665   3.3980   54.373   4.4379   52.084   8.1148   55.349   5.3009   71.276   5.7660   74.053   3.5972 0.000000 0.000000 
1 1 1   16    0   26 o  181.737   3.1481  331.984   11.394  333.439   16.778  330.738   15.523  182.071   4.6141  181.404   4.2839 0.000000 0.000000 
1 1 1   16    0   27 o  115.381   2.6388  134.600   6.0300  128.010   8.9611  140.053   8.1517  112.729   3.9855  118.033   3.4597 0.000000 0.000000 
1 1 1   16    0   28 o   98.386   2.6235   97.887   5.0634   95.662   7.8471   99.475   6.6278   97.348   4.0455   99.424   3.3413 0.000000 0.000000 
1 1 1   16    0   29 o   48.064   4.0408   22.203   3.5040   35.463   5.9551   15.181   4.3336   58.608   5.1564   37.520   6.2228 0.000000 0.000000 
1 1 1   16    0   30 o   66.040   2.9861   44.144   3.8348   46.033   6.1007   42.910   4.9306   67.100   4.5895   64.981   3.8214 0.000000 0.000000 
1 1 1   16    0   31 o   50.569   3.4643   25.971   3.2881   28.723   5.6536   24.564   4.0419   52.334   5.5100   48.803   4.2007 0.000000 0.000000 
1 1 1   16    0   32 o  106.526   3.0522  115.636   5.8418  115.551   10.922  115.671   6.9139  106.067   5.1749  106.984   3.2378 0.000000 0.000000 
1 1 1   16    0   33 f   14.936   6.7141   2.2094   3.3774  -0.7565   9.2338   2.6675   3.6289   16.029   10.734   13.842   8.0683 0.000000 0.000000 
1 1 1   16    0   34 o   18.068   7.3653   4.6353   3.4034   5.6509   8.6455   4.4490   3.7023   19.503   11.921   16.632   8.6541 0.000000 0.000000 
1 1 1   16    0   35 o   20.903   12.399   7.5520   8.8182   7.5520   8.8182  ?   ?    20.903   12.399  ?   ?  0.000000 0.000000 
1 1 1   16    0   36 o   53.614   9.8145   34.966   9.5280   34.966   9.5280  ?   ?    53.614   9.8145  ?   ?  0.000000 0.000000 
1 1 1   16    1    0 o  685.582   10.461  4724.21  143.262  4665.56  200.110  4785.87  205.192  681.235   14.703  689.929   14.886 0.000000 0.000000 
1 1 1   16    1    1 o  224.907   2.8014  505.989   12.463  505.227   16.446  507.017   19.100  224.717   3.6592  225.096   4.2427 -0.3787842 5.602720 
1 1 1   16    1    2 o  178.837   2.2103  319.937   7.9057  322.099   11.203  317.791   11.158  179.439   3.1217  178.235   3.1301 1.204163 4.420644 
1 1 1   16    1    3 o  158.222   2.0565  250.421   6.5076  250.326   9.2060  250.517   9.2003  158.192   2.9098  158.252   2.9068 -0.6053162E-01 4.112952 
1 1 1   16    1    4 o  597.399   6.4350  3580.01   76.881  3605.03  109.487  3555.67  107.980  599.451   9.1323  595.346   9.0687 4.104309 12.87009 
1 1 1   16    1    5 o  198.529   2.3687  394.145   9.4026  387.220   13.112  401.476   13.491  196.735   3.3324  200.322   3.3672 -3.587875 4.737430 
1 1 1   16    1    6 o  471.086   5.0941  2224.16   47.995  2232.28   68.130  2216.15   67.623  471.939   7.2181  470.234   7.1903 1.704865 10.18829 
1 1 1   16    1    7 o   94.835   2.0828   89.930   3.9494   92.540   5.6532   87.441   5.5198   96.178   2.9389   93.491   2.9521 2.687347 4.165559 
1 1 1   16    1    8 o  451.503   5.2820  2047.03   47.301  2023.33   71.434  2065.53   63.123  449.086   7.9532  453.919   6.9531 -4.832611 10.56409 
1 1 1   16    1    9 o  276.194   3.9824  765.366   21.618  757.816   33.780  770.602   28.133  274.992   6.1421  277.396   5.0710 -2.404144 7.964896 
1 1 1   16    1   10 o  142.787   2.2209  204.224   6.2886  205.708   8.3828  202.314   9.5104  143.387   2.9231  142.187   3.3443 1.199814 4.441752 
1 1 1   16    1   11 o  219.040   2.9459  480.263   12.903  485.974   18.469  474.817   18.035  220.311   4.1915  217.770   4.1407 2.540466 5.891892 
1 1 1   16    1   12 o  265.494   3.4496  705.562   18.307  688.499   25.379  724.072   26.432  262.154   4.8404  268.833   4.9161 -6.679413 6.899118 
1 1 1   16    1   13 o  145.280   2.3459  211.023   6.8054  207.299   9.3300  215.258   9.9484  143.915   3.2415  146.645   3.3920 -2.730606 4.691797 
1 1 1   16    1   14 o  222.147   2.7969  494.270   12.280  494.643   18.874  493.995   16.170  222.191   4.2472  222.102   3.6403 0.8862305E-01 5.593756 
1 1 1   16    1   15 o   60.434   2.3135   36.556   2.7957   37.192   4.0036   35.951   3.9057   60.946   3.2846   59.921   3.2590 1.024677 4.627052 
1 1 1   16    1   16 o  118.224   1.9247  140.225   4.5361  135.479   6.6225  144.420   6.2259  116.330   2.8464  120.119   2.5916 -3.788834 3.849463 
1 1 1   16    1   17 o  112.021   1.8769  126.010   4.1888  131.163   5.7530  120.196   6.1109  114.472   2.5128  109.570   2.7886 4.902283 3.753744 
1 1 1   16    1   18 o  134.779   1.9970  181.960   5.3346  182.333   7.0883  181.474   8.1012  134.951   2.6263  134.607   3.0092 0.3435059 3.994080 
1 1 1   16    1   19 o  129.845   2.5224  160.576   6.3685  207.826   10.637  134.175   7.9511  143.981   3.6938  115.708   3.4358 28.27259 5.044729 
1 1 1   16    1   20 o  159.822   2.4012  255.915   7.6732  261.887   11.002  250.258   10.708  161.636   3.4032  158.008   3.3883 3.627625 4.802335 
1 1 1   16    1   21 o  142.706   2.0841  204.707   5.8788  208.501   7.7831  199.666   8.9704  144.274   2.6973  141.139   3.1779 3.135880 4.168272 
1 1 1   16    1   22 o   65.003   2.5569   42.441   3.3202   44.398   4.6690   40.438   4.7225   66.527   3.5091   63.479   3.7198 3.048557 5.113754 
1 1 1   16    1   23 o  110.556   1.8019  122.396   3.9829  124.383   5.7251  120.532   5.5446  111.424   2.5691  109.688   2.5274 1.735588 3.603899 
1 1 1   16    1   24 f   87.496   1.8395   76.708   3.2190   76.899   4.5635   76.519   4.5414   87.604   2.6046   87.388   2.5984 0.2162323 3.679063 
1 1 1   16    1   25 o  190.404   2.4393  364.027   9.2278  363.790   12.361  364.326   13.869  190.379   3.2465  190.429   3.6415 -0.4924011E-01 4.878506 
1 1 1   16    1   26 o  105.342   1.8281  111.126   3.8494  115.238   5.5530  107.322   5.3408  107.215   2.5896  103.468   2.5809 3.747467 3.656147 
1 1 1   16    1   27 o  152.795   2.1675  234.043   6.5558  237.350   10.046  231.589   8.6520  153.689   3.2683  151.901   2.8479 1.788284 4.334996 
1 1 1   16    1   28 o   94.105   1.8051   88.837   3.3967   86.715   4.7626   91.032   4.8459   92.960   2.5616   95.249   2.5438 -2.288162 3.610111 
1 1 1   16    1   29 o   45.419   4.4564   23.674   3.4937   28.307   4.3799   15.568   5.7931   52.875   4.1417   37.963   7.8921 14.91254 8.912874 
1 1 1   16    1   30 f   51.275   2.6783   26.537   2.6860   26.910   4.2827   26.295   3.4485   51.510   4.1571   51.040   3.3782 0.4699440 5.356693 
1 1 1   16    1   31 o   24.723   4.3470   6.6189   2.1533   5.6027   3.0550   7.6221   3.0355   22.823   6.4230   26.624   5.8591 -3.800499 8.693904 
1 1 1   16    1   32 o   17.864   4.6415   2.6676   2.2310   1.3660   3.0756   4.1132   3.2413   15.673   6.3330   20.055   6.7873 -4.381826 9.283014 
1 1 1   16    1   33 o   51.754   2.6619   27.500   2.7524   25.936   3.8710   29.098   3.9144   50.235   3.8529   53.274   3.6739 -3.039417 5.323728 
1 1 1   16    1   34 f   21.474   4.8918   5.0844   2.4031   5.9871   3.4705   4.2529   3.3308   22.955   6.9581   19.992   6.8777 2.963757 9.783546 
1 1 1   16    1   35 o   53.064   5.7237   38.741   4.6043   45.106   5.4105   22.029   8.7670   65.700   4.1176   40.428   10.681 25.27193 11.44737 
1 1 1   16    1   36 o   21.350   6.8281  -0.5233   6.4734   6.6760   9.3937  -7.0341   8.9333   24.890   10.636   17.810   8.5657 7.080732 13.65630 
1 1 1   16    1   37 o   24.116   10.496   0.0000   0.0000  ?   ?    6.8039   9.4640  ?   ?    24.116   10.496      ?      ? 
1 1 1   16    2    0 f  231.328   4.6608  518.278   19.452  495.185   22.793  580.184   37.319  222.296   5.1328  240.360   7.7811 0.000000 0.000000 
1 1 1   16    2    1 o  413.571   4.4877  1712.95   37.120  1714.30   52.530  1711.60   52.460  413.733   6.3483  413.409   6.3449 0.3249207 8.975384 
1 1 1   16    2    2 o  683.567   7.9532  4694.09  107.592  4698.70  164.503  4690.65  142.232  683.628   12.032  683.505   10.405 0.1226807 15.90645 
1 1 1   16    2    3 o  141.807   2.1784  200.956   6.0770  202.312   9.5083  200.019   7.9014  142.206   3.3431  141.407   2.7939 0.7989502 4.356867 
1 1 1   16    2    4 o  214.021   2.5014  458.073   10.704  450.064   14.923  466.559   15.362  212.096   3.5180  215.946   3.5568 -3.850571 5.002716 
1 1 1   16    2    5 o  368.732   4.0200  1361.39   29.645  1354.77   41.738  1368.14   42.113  367.827   5.6736  369.636   5.6966 -1.809479 8.039966 
1 1 1   16    2    6 o  135.729   2.0093  184.253   5.4536  186.180   7.7981  182.408   7.6297  136.423   2.8581  135.035   2.8251 1.388290 4.018669 
1 1 1   16    2    7 o   88.697   2.1861   78.706   3.8769   76.278   5.4612   81.174   5.5048   87.317   3.1272   90.077   3.0556 -2.759705 4.372202 
1 1 1   16    2    8 o  226.887   3.2293  512.384   13.718  523.717   24.221  507.032   16.644  228.681   5.2958  225.093   3.6972 3.587814 6.458669 
1 1 1   16    2    9 o  221.449   2.8002  489.771   12.254  497.659   18.913  484.064   16.087  222.967   4.2413  219.930   3.6573 3.037521 5.600399 
1 1 1   16    2   10 o  112.712   2.4414  128.568   5.2708  132.342   6.6205  122.035   8.7103  115.010   2.8782  110.415   3.9444 4.595062 4.882873 
1 1 1   16    2   11 o  379.401   4.4706  1445.61   33.653  1459.95   44.972  1427.36   50.733  381.615   5.8923  377.187   6.7251 4.427368 8.941291 
1 1 1   16    2   12 o  243.582   2.9908  594.154   14.427  594.117   21.999  594.182   19.110  243.551   4.5163  243.612   3.9221 -0.6100464E-01 5.981631 
1 1 1   16    2   13 o  141.680   2.3335  200.698   6.6073  195.335   9.1340  206.586   9.5696  139.698   3.2692  143.662   3.3306 -3.964279 4.666959 
1 1 1   16    2   14 o   87.576   2.5420   73.735   4.0483   84.168   7.7213   69.779   4.7541   91.654   4.2122   83.497   2.8469 8.157097 5.084002 
1 1 1   16    2   15 o  220.124   2.7243  485.049   11.868  487.882   18.169  482.941   15.675  220.656   4.1170  219.591   3.5691 1.064697 5.448653 
1 1 1   16    2   16 o  117.399   1.8252  137.919   4.2850  135.962   5.9971  139.962   6.1247  116.548   2.5728  118.249   2.5897 -1.701202 3.650478 
1 1 1   16    2   17 o  157.081   1.9987  245.592   6.2560  263.811   9.3514  230.832   8.4168  162.320   2.8805  151.842   2.7716 10.47745 3.997381 
1 1 1   16    2   18 o  115.724   1.7842  134.041   4.1280  133.069   5.7535  135.072   5.9261  115.293   2.4952  116.155   2.5510 -0.8615265 3.568363 
1 1 1   16    2   19 o  254.968   3.3153  652.721   16.906  654.812   23.956  650.646   23.862  255.374   4.6903  254.562   4.6868 0.8128204 6.630652 
1 1 1   16    2   20 o  129.081   1.8469  166.513   4.7621  173.612   6.9511  160.234   6.5372  131.667   2.6397  126.495   2.5840 5.170998 3.693866 
1 1 1   16    2   21 o  114.315   1.9142  131.057   4.3504  132.367   5.8585  129.447   6.4955  114.963   2.5480  113.666   2.8573 1.297180 3.828355 
1 1 1   16    2   22 o  112.780   2.1775  127.196   4.9054  135.671   7.1323  119.589   6.7573  116.337   3.0653  109.223   3.0934 7.114876 4.354921 
1 1 1   16    2   23 o  104.395   1.9469  107.886   3.9799  115.573   6.4012  103.041   5.0815  107.371   2.9809  101.420   2.5052 5.951019 3.893780 
1 1 1   16    2   24 o   65.821   2.1862   43.528   2.8702   42.171   4.1759   44.743   3.9515   64.839   3.2202   66.803   2.9576 -1.963852 4.372329 
1 1 1   16    2   25 o   95.232   1.8218   90.692   3.4656   95.473   5.0542   86.450   4.7612   97.594   2.5894   92.870   2.5633 4.724182 3.643560 
1 1 1   16    2   26 o  116.314   1.9146  135.839   4.4439  138.596   6.1196  132.763   6.4637  117.577   2.6024  115.052   2.8090 2.525177 3.829226 
1 1 1   16    2   27 o   88.820   1.9897   78.809   3.5034   81.846   5.3631   76.548   4.6270   90.288   2.9700   87.352   2.6485 2.935257 3.979373 
1 1 1   16    2   28 o   66.331   2.0511   44.236   2.7183   42.885   3.8908   45.524   3.7995   65.333   2.9777   67.329   2.8216 -1.996231 4.102174 
1 1 1   16    2   29 o  129.901   2.2045  169.944   5.7273  170.992   8.0940  168.893   8.1052  130.306   3.1058  129.496   3.1295 0.8094330 4.409051 
1 1 1   16    2   30 o   53.104   2.5512   28.309   2.6750   29.724   4.1690   27.319   3.4875   54.185   3.8470   52.023   3.3519 2.161709 5.102402 
1 1 1   16    2   31 o   93.038   1.8328   87.049   3.3885   88.516   5.1080   85.896   4.5283   93.701   2.7257   92.376   2.4510 1.325172 3.665650 
1 1 1   16    2   32 o   66.438   1.9371   44.530   2.5705   47.081   3.7533   42.278   3.5275   68.222   2.7508   64.655   2.7280 3.567017 3.874132 
1 1 1   16    2   33 o   63.989   2.3096   41.611   2.9501   44.873   4.3295   38.783   4.0306   66.322   3.2640   61.656   3.2686 4.666111 4.619228 
1 1 1   16    2   34 o   71.345   2.6119   52.021   3.6058   50.577   4.5319   54.512   5.9524   70.271   3.2246   72.420   4.1097 -2.148697 5.223735 
1 1 1   16    2   35 o   24.625   6.6909   6.5638   4.1629   6.4386   4.7281   6.9957   8.7798   23.561   8.1857   25.689   10.586 -2.127995 13.38179 
1 1 1   16    2   36 o   36.094   7.8336   18.279   6.7993   30.406   10.353   9.0804   9.0164   45.707   11.360   26.482   10.789 19.22529 15.66719 
1 1 1   16    2   37 o   34.487   11.645   0.0000   0.0000  ?   ?    19.798   9.5408  ?   ?    34.487   11.645      ?      ? 
1 1 1   16    3    0 o  297.841   4.6775  888.101   27.806  867.155   38.323  911.385   40.405  294.142   6.5216  301.541   6.7072 0.000000 0.000000 
1 1 1   16    3    1 o  374.118   4.0753  1401.15   30.489  1415.76   43.546  1387.09   42.702  376.029   5.7902  372.207   5.7364 3.822235 8.150589 
1 1 1   16    3    2 o  564.279   6.0810  3192.58   68.620  3223.51   97.962  3162.78   96.149  566.955   8.6393  561.603   8.5602 5.352112 12.16202 
1 1 1   16    3    3 o  312.414   3.4392  976.821   21.487  984.500   30.625  969.377   30.156  313.622   4.8824  311.206   4.8450 2.415863 6.878347 
1 1 1   16    3    4 f  191.939   2.4930  369.109   9.4954  364.337   14.303  372.869   12.697  190.822   3.7478  193.056   3.2884 -2.234070 4.985960 
1 1 1   16    3    5 o  510.452   5.9632  2613.18   60.246  2615.64   92.084  2611.35   79.661  510.550   9.0182  510.353   7.8045 0.1975708 11.92631 
1 1 1   16    3    6 o  298.090   3.5772  890.881   21.146  879.580   31.950  899.690   28.208  296.381   5.3901  299.797   4.7046 -3.416107 7.154411 
1 1 1   16    3    7 o  148.809   2.2779  222.023   6.6947  218.530   10.272  224.602   8.8271  147.784   3.4753  149.835   2.9456 -2.051712 4.555703 
1 1 1   16    3    8 o  657.439   7.6639  4352.71   99.842  4325.85  151.577  4373.29  132.695  655.361   11.564  659.517   10.060 -4.156250 15.32771 
1 1 1   16    3    9 o  357.672   4.2299  1280.74   29.913  1273.79   39.385  1290.23   45.983  356.581   5.5227  358.762   6.4086 -2.181793 8.459899 
1 1 1   16    3   10 o  196.113   2.8970  383.352   10.712  380.055   13.091  390.033   18.634  194.878   3.3588  197.348   4.7211 -2.470062 5.794041 
1 1 1   16    3   11 o  206.000   2.6433  424.853   10.789  424.417   16.411  425.184   14.318  205.892   3.9854  206.108   3.4734 -0.2152710 5.286601 
1 1 1   16    3   12 o  321.646   3.5431  1036.54   22.791  1043.11   32.439  1030.13   32.028  322.650   5.0269  320.641   4.9944 2.008881 7.086193 
1 1 1   16    3   13 o  138.575   2.3643  192.118   6.5508  186.520   9.1474  198.012   9.3857  136.503   3.3506  140.646   3.3367 -4.142822 4.728616 
1 1 1   16    3   14 o  205.493   3.8292  417.938   12.432  433.043   28.494  414.387   13.816  207.552   6.8644  203.434   3.3958 4.118195 7.658422 
1 1 1   16    3   15 o  128.522   1.9836  165.238   5.0579  166.128   7.6624  164.551   6.7333  128.820   2.9741  128.223   2.6256 0.5973358 3.967236 
1 1 1   16    3   16 o  180.588   2.1927  326.529   7.9191  322.866   11.127  330.289   11.273  179.562   3.0984  181.614   3.1035 -2.051895 4.385433 
1 1 1   16    3   17 o  179.245   2.1715  321.758   7.7847  321.710   11.012  321.807   11.006  179.231   3.0721  179.258   3.0700 -0.2713013E-01 4.343073 
1 1 1   16    3   18 o  133.610   1.9830  179.026   5.2695  181.354   7.1132  176.194   7.8449  134.585   2.6426  132.636   2.9573 1.948898 3.966005 
1 1 1   16    3   19 o  138.001   2.1827  190.753   6.0232  189.445   8.4251  192.121   8.6143  137.519   3.0633  138.482   3.1103 -0.9638214 4.365465 
1 1 1   16    3   20 o  170.762   2.2608  292.860   7.6713  298.215   10.333  286.284   11.450  172.527   2.9947  168.996   3.3877 3.530884 4.521604 
1 1 1   16    3   21 o  162.042   2.0401  262.833   6.6075  270.710   9.5516  255.605   9.1501  164.366   2.9056  159.719   2.8644 4.647125 4.080129 
1 1 1   16    3   22 o   70.129   2.4879   48.920   3.4745   54.956   5.1921   44.025   4.6758   74.014   3.5075   66.244   3.5292 7.770287 4.975729 
1 1 1   16    3   23 f  105.133   1.9416  111.344   4.0225  107.183   6.1819  114.400   5.2974  103.400   2.9893  106.866   2.4785 -3.466171 3.883170 
1 1 1   16    3   24 o   89.190   1.9566   79.647   3.4740   78.862   4.6809   80.610   5.1833   88.711   2.6383   89.670   2.8902 -0.9586792 3.913293 
1 1 1   16    3   25 o   53.994   2.3871   29.257   2.5768   30.400   3.6858   28.164   3.6038   55.026   3.3491   52.961   3.4023 2.065018 4.774176 
1 1 1   16    3   26 o   99.064   1.8948   98.434   3.7423   98.732   5.0991   98.087   5.5096   99.238   2.5691   98.891   2.7857 0.3468018 3.789551 
1 1 1   16    3   27 o  102.959   1.9693  106.372   4.0269  106.451   6.0637  106.310   5.3860  102.971   2.9444  102.946   2.6160 0.2554321E-01 3.938607 
1 1 1   16    3   28 o   83.926   2.0205   70.760   3.3602   70.844   4.4610   70.650   5.1085   84.009   2.6551   83.844   3.0464 0.1651688 4.041055 
1 1 1   16    3   29 o   54.990   2.8682   30.545   3.1473   33.551   4.5511   27.790   4.3572   57.595   3.9510   52.386   4.1588 5.209938 5.736323 
1 1 1   16    3   30 o   85.738   1.8322   73.927   3.1408   71.252   4.4119   76.676   4.4722   84.160   2.6211   87.317   2.5609 -3.156166 3.664501 
1 1 1   16    3   31 o   60.321   2.1212   36.428   2.5477   40.756   3.8194   32.959   3.4197   63.519   3.0065   57.123   2.9932 6.395203 4.242468 
1 1 1   16    3   32 o   64.001   2.1033   41.665   2.6788   43.215   3.6545   39.864   3.9384   65.342   2.7964   62.659   3.1427 2.682953 4.206698 
1 1 1   16    3   33 o   41.697   3.2449   18.024   2.6969   17.331   3.6411   18.867   4.0140   40.858   4.4558   42.536   4.7184 -1.677452 6.489812 
1 1 1   16    3   34 o   32.035   4.6952   10.918   2.8241   8.8028   3.4947   14.898   4.7945   27.872   6.4006   36.199   6.8711 -8.326878 9.390374 
1 1 1   16    3   35 o   28.104   6.8503   9.5338   4.2055   9.1197   4.7746   10.967   8.8821   27.357   8.1352   28.850   11.024 -1.492775 13.70059 
1 1 1   16    3   36 o   24.192   10.416   0.0000   0.0000  ?   ?    5.7718   9.1315  ?   ?    24.192   10.416      ?      ? 
1 1 1   16    3   37 o   26.166   10.850   0.0000   0.0000  ?   ?    9.8797   9.3042  ?   ?    26.166   10.850      ?      ? 
1 1 1   16    4    0 o  257.186   5.8507  664.203   30.021  673.993   42.901  654.809   42.025  259.044   8.2994  255.327   8.2486 0.000000 0.000000 
1 1 1   16    4    1 f  445.181   5.5684  1986.32   49.573  1968.54   69.444  2004.79   70.788  443.155   7.8352  447.206   7.9145 -4.050293 11.13684 
1 1 1   16    4    2 o  403.745   4.7361  1634.69   37.909  1646.22   50.482  1619.79   57.405  405.427   6.2258  402.063   7.1389 3.363495 9.472272 
1 1 1   16    4    3 o  235.184   2.9258  549.436   13.504  533.333   17.370  574.038   21.469  230.874   3.7617  239.493   4.4822 -8.619507 5.851559 
1 1 1   16    4    4 o  213.374   2.7031  455.481   11.405  455.021   15.040  456.105   17.497  213.256   3.5263  213.491   4.0977 -0.2342682 5.406122 
1 1 1   16    4    5 o  300.574   3.5990  905.101   21.428  909.007   28.439  899.971   32.591  301.349   4.7187  299.799   5.4355 1.549927 7.198001 
1 1 1   16    4    6 o  344.706   3.7768  1189.77   26.037  1196.31   37.021  1183.37   36.625  345.642   5.3554  343.770   5.3270 1.872406 7.553653 
1 1 1   16    4    7 o  320.909   3.8283  1030.19   24.278  1039.08   37.402  1023.71   31.915  322.069   5.8065  319.750   4.9906 2.318817 7.656528 
1 1 1   16    4    8 f  284.267   3.6601  808.902   20.802  795.152   28.966  823.546   29.893  281.776   5.1399  286.757   5.2123 -4.980896 7.320279 
1 1 1   16    4    9 o  151.133   2.2218  227.312   6.6384  220.745   8.6939  236.495   10.281  148.536   2.9265  153.731   3.3437 -5.195465 4.443546 
1 1 1   16    4   10 o  245.597   3.2490  603.985   15.958  597.375   22.422  610.770   22.717  244.236   4.5902  246.958   4.5994 -2.722397 6.497993 
1 1 1   16    4   11 o  208.858   2.6846  437.295   11.093  432.556   16.934  440.857   14.681  207.848   4.0736  209.868   3.4977 -2.019821 5.369174 
1 1 1   16    4   12 o  155.772   2.0636  242.649   6.4254  238.156   8.9083  247.521   9.2765  154.271   2.8872  157.273   2.9492 -3.001480 4.127184 
1 1 1   16    4   13 o  175.102   2.3581  307.200   8.1684  308.739   10.800  305.144   12.486  175.629   3.0748  174.576   3.5760 1.053497 4.716127 
1 1 1   16    4   14 o  295.450   4.0233  873.878   22.313  882.640   39.075  869.639   27.180  296.360   6.5925  294.540   4.6139 1.820526 8.046687 
1 1 1   16    4   15 o  319.571   3.8260  1019.82   24.029  1053.08   37.932  997.523   31.054  323.797   5.8574  315.344   4.9238 8.453278 7.651961 
1 1 1   16    4   16 o  136.882   1.8969  187.543   5.1928  189.424   7.3912  185.709   7.2972  137.560   2.6865  136.204   2.6788 1.355194 3.793849 
1 1 1   16    4   17 o  152.807   1.9813  233.724   6.0538  230.825   8.4518  236.778   8.6752  151.835   2.7832  153.778   2.8207 -1.942917 3.962652 
1 1 1   16    4   18 o  100.949   1.8830  101.981   3.7923  102.802   5.5719  101.272   5.1762  101.323   2.7496  100.575   2.5733 0.7482681 3.765922 
1 1 1   16    4   19 o  130.473   2.4838  169.405   6.4575  186.239   9.6418  155.712   8.6958  136.307   3.5368  124.640   3.4884 11.66675 4.967666 
1 1 1   16    4   20 o  171.624   2.2710  294.870   7.7015  293.131   10.122  297.260   11.868  171.052   2.9588  172.196   3.4461 -1.143570 4.542049 
1 1 1   16    4   21 o   65.530   2.0316   43.022   2.6606   40.825   3.7323   45.292   3.7938   63.827   2.9238   67.233   2.8214 -3.406242 4.063122 
1 1 1   16    4   22 o  147.857   2.3187  219.237   6.8559  219.687   9.7765  218.802   9.6170  148.003   3.3028  147.711   3.2554 0.2920380 4.637437 
1 1 1   16    4   23 o   95.963   1.8569   92.591   3.5481   88.107   5.1906   96.524   4.8612   93.764   2.7679   98.162   2.4761 -4.397835 3.713790 
1 1 1   16    4   24 o   93.097   1.9837   87.244   3.6616   83.896   5.4935   89.921   4.9118   91.466   3.0030   94.728   2.5926 -3.261536 3.967333 
1 1 1   16    4   25 o   83.253   1.8804   69.332   3.1272   72.769   4.5591   66.277   4.2977   85.196   2.6756   81.310   2.6428 3.886589 3.760741 
1 1 1   16    4   26 o   34.687   3.7682   12.459   2.4948   15.602   3.5716   9.4654   3.4863   39.338   4.5397   30.036   6.0157 9.301151 7.536397 
1 1 1   16    4   27 o  196.598   3.0056  388.657   11.586  384.343   14.939  395.167   18.352  195.389   3.8228  197.808   4.6389 -2.419098 6.011141 
1 1 1   16    4   28 o   97.878   1.8266   96.102   3.5742  100.085   5.1161   92.305   4.9954   99.860   2.5616   95.895   2.6046 3.965607 3.653218 
1 1 1   16    4   29 o   52.944   3.0385   28.467   3.1771   34.466   4.5848   22.924   4.4068   58.380   3.9267   47.508   4.6380 10.87243 6.077020 
1 1 1   16    4   30 f   79.170   1.9498   63.126   3.0776   62.949   4.5316   63.278   4.1928   79.045   2.8665   79.295   2.6438 -0.2507782 3.899508 
1 1 1   16    4   31 o   63.536   2.2703   41.399   2.8081   38.236   4.4179   43.544   3.6374   61.376   3.5991   65.696   2.7683 -4.320660 4.540597 
1 1 1   16    4   32 o   51.778   2.4390   27.237   2.5211   26.106   3.4406   28.549   3.7048   50.634   3.3975   52.921   3.5003 -2.287113 4.878082 
1 1 1   16    4   33 o   46.798   2.9475   22.515   2.7511   20.717   3.7351   24.647   4.0675   44.766   4.1718   48.830   4.1650 -4.064148 5.894979 
1 1 1   16    4   34 o   52.358   3.1063   27.880   3.1274   25.906   3.8648   31.625   5.3226   50.010   3.8641   54.705   4.8648 -4.694984 6.212693 
1 1 1   16    4   35 o   62.085   4.5360   42.233   4.8920   41.489   5.6703   44.398   9.6751   62.644   4.5258   61.527   7.8624 1.116535 9.071978 
1 1 1   16    4   36 o   23.571   5.8684   6.1114   4.5122   11.696   5.2711  -9.2019   8.7287   30.289   8.4086   16.854   8.1883 13.43491 11.73688 
1 1 1   16    4   37 o   18.884   8.9368   0.0000   0.0000  ?   ?   -3.1999   9.0356  ?   ?    18.884   8.9368      ?      ? 
1 1 1   16    5    0 o  373.669   7.1322  1387.99   49.479  1440.71   88.757  1364.22   59.598  378.495   11.750  368.844   8.0877 0.000000 0.000000 
1 1 1   16    5    1 o  232.604   3.0949  541.453   14.398  538.913   20.286  544.031   20.438  232.055   4.3709  233.154   4.3829 -1.098846 6.189890 
1 1 1   16    5    2 o  191.039   2.5086  365.456   9.4821  367.267   12.543  363.040   14.486  191.600   3.2731  190.479   3.8024 1.120621 5.017149 
1 1 1   16    5    3 o  138.216   2.4867  188.173   6.3828  183.364   7.6622  199.075   11.537  135.389   2.8297  141.044   4.0899 -5.654678 4.973364 
1 1 1   16    5    4 o  329.128   4.4346  1086.00   27.542  1087.73   33.773  1082.56   47.587  329.615   5.1231  328.641   7.2400 0.9745789 8.869266 
1 1 1   16    5    5 o  229.352   2.8637  526.737   13.003  528.631   17.223  524.227   19.828  229.844   3.7467  228.859   4.3319 0.9847260 5.727387 
1 1 1   16    5    6 o  289.202   3.7215  837.066   21.517  854.046   30.959  821.199   29.927  292.035   5.3005  286.370   5.2253 5.665375 7.443073 
1 1 1   16    5    7 o  381.688   5.3719  1462.84   40.237  1468.92   52.160  1453.91   63.233  382.784   6.8132  380.592   8.3071 2.191956 10.74376 
1 1 1   16    5    8 o  278.250   3.3606  774.244   18.487  768.622   24.326  781.931   28.444  277.083   4.3896  279.417   5.0899 -2.334167 6.721284 
1 1 1   16    5    9 o  324.668   3.5781  1055.39   23.226  1039.13   32.348  1072.68   33.370  322.093   5.0216  327.243   5.0986 -5.150635 7.156246 
1 1 1   16    5   10 o  267.431   3.2617  711.427   17.125  691.790   22.057  741.235   27.174  262.851   4.1957  272.011   4.9951 -9.159210 6.523358 
1 1 1   16    5   11 o  207.139   2.4578  429.441   10.182  426.344   14.323  432.603   14.476  206.384   3.4700  207.893   3.4816 -1.508728 4.915521 
1 1 1   16    5   12 o  169.821   2.3459  288.116   7.8639  285.348   10.298  291.989   12.180  168.856   3.0493  170.786   3.5659 -1.929123 4.691858 
1 1 1   16    5   13 o  136.898   2.0494  187.361   5.5601  189.145   8.4726  186.013   7.3687  137.461   3.0818  136.334   2.7024 1.127090 4.098869 
1 1 1   16    5   14 o  215.602   2.7229  465.125   11.583  468.832   17.943  462.475   15.168  216.309   4.1475  214.896   3.5291 1.412079 5.445700 
1 1 1   16    5   15 o  224.803   3.2017  502.514   13.344  518.090   24.043  495.580   16.042  227.185   5.2915  222.420   3.6062 4.764862 6.403473 
1 1 1   16    5   16 o  156.547   1.9943  245.354   6.2440  246.934   8.8450  243.783   8.8159  157.050   2.8160  156.044   2.8248 1.005981 3.988647 
1 1 1   16    5   17 o  152.934   1.9884  233.865   6.0768  226.231   8.3883  242.297   8.8155  150.312   2.7903  155.555   2.8336 -5.242584 3.976788 
1 1 1   16    5   18 o  112.597   1.7727  126.644   3.9872  121.105   5.4789  132.880   5.8134  109.986   2.4907  115.207   2.5230 -5.221207 3.545317 
1 1 1   16    5   19 o   80.479   2.5708   65.646   3.9468   67.393   4.9299   62.527   6.5865   82.020   3.0053   78.938   4.1719 3.081963 5.141655 
1 1 1   16    5   20 o   83.170   1.8018   69.245   2.9958   68.468   4.1673   70.075   4.3097   82.689   2.5199   83.651   2.5760 -0.9620819 3.603568 
1 1 1   16    5   21 o   82.862   1.8509   68.696   3.0653   72.095   4.4185   65.542   4.2561   84.837   2.6041   80.888   2.6309 3.949089 3.701752 
1 1 1   16    5   22 o  159.503   2.6339  252.669   8.1954  267.432   13.295  243.620   10.408  163.162   4.0741  155.844   3.3393 7.317047 5.267735 
1 1 1   16    5   23 o  159.390   2.0391  254.576   6.4976  256.996   9.3409  252.307   9.0442  160.119   2.9169  158.660   2.8502 1.458832 4.078167 
1 1 1   16    5   24 o  199.297   2.5699  395.142   10.010  416.165   16.137  381.993   12.762  203.485   3.9651  195.109   3.2704 8.375137 5.139804 
1 1 1   16    5   25 o   91.870   1.8421   84.367   3.3798   89.230   4.9438   80.100   4.6310   94.347   2.6200   89.392   2.5902 4.954758 3.684252 
1 1 1   16    5   26 o   90.735   1.8379   82.277   3.3295   87.938   4.8815   77.353   4.5530   93.642   2.6065   87.827   2.5920 5.815353 3.675891 
1 1 1   16    5   27 o   88.780   2.2878   78.798   4.0252   76.313   5.3085   82.159   6.1741   87.167   3.0450   90.393   3.4151 -3.225922 4.575508 
1 1 1   16    5   28 o   79.371   1.9217   63.067   3.0450   68.456   4.4415   58.287   4.1826   82.563   2.6898   76.178   2.7453 6.385368 3.843374 
1 1 1   16    5   29 f  119.748   2.4520  144.367   5.6985  145.833   9.2710  143.477   7.2243  120.112   3.8593  119.384   3.0257 0.7273026 4.903975 
1 1 1   16    5   30 o   75.154   2.3103   56.815   3.4554   59.424   5.1950   54.746   4.6274   76.665   3.3881   73.642   3.1418 3.022934 4.620672 
1 1 1   16    5   31 o   69.271   2.1967   49.008   2.9461   46.625   4.7444   50.505   3.7587   67.778   3.4999   70.763   2.6558 -2.985077 4.393496 
1 1 1   16    5   32 o   56.593   2.3142   32.558   2.6126   32.284   3.5631   32.877   3.8423   56.368   3.1606   56.818   3.3812 -0.4503288 4.628395 
1 1 1   16    5   33 o   71.499   2.5536   53.232   3.5411   56.229   4.5697   48.728   5.6024   74.302   3.0751   68.697   4.0777 5.605377 5.107203 
1 1 1   16    5   34 o   67.865   2.9165   48.013   3.9462   52.555   5.6087   43.560   5.5533   71.165   3.9406   64.565   4.3006 6.599571 5.832945 
1 1 1   16    5   35 o   66.512   4.5150   51.520   5.0574   54.010   5.8926   44.558   9.8541   71.761   4.1057   61.262   8.0426 10.49925 9.029955 
1 1 1   16    5   36 o   28.096   7.0340   10.179   4.5843   9.2722   5.3811   12.578   8.7542   26.814   8.7453   29.377   11.020 -2.563274 14.06808 
1 1 1   16    5   37 o   44.726   11.052   0.0000   0.0000  ?   ?    30.298   9.8413  ?   ?    44.726   11.052      ?      ? 
1 1 1   16    6    0 o  182.551   3.1956  333.858   11.636  331.230   16.018  336.794   16.931  181.799   4.4112  183.303   4.6249 0.000000 0.000000 
1 1 1   16    6    1 o  179.830   2.4365  324.256   8.6807  318.268   13.148  328.883   11.558  178.348   3.6861  181.311   3.1873 -2.963074 4.873001 
1 1 1   16    6    2 o  524.016   6.1128  2756.07   63.439  2747.25   96.618  2762.75   84.108  523.158   9.2342  524.874   8.0122 -1.716614 12.22561 
1 1 1   16    6    3 o  314.760   3.4696  991.727   21.840  999.827   31.110  983.856   30.669  316.026   4.9220  313.494   4.8914 2.532074 6.939194 
1 1 1   16    6    4 o  196.573   2.3647  386.593   9.2965  384.052   13.078  389.189   13.218  195.921   3.3375  197.226   3.3510 -1.305527 4.729483 
1 1 1   16    6    5 o  273.858   3.0698  750.586   16.812  742.874   23.585  758.554   23.973  272.429   4.3286  275.288   4.3542 -2.858521 6.139669 
1 1 1   16    6    6 o  165.288   2.8060  269.523   8.9373  259.473   11.131  287.759   14.993  161.030   3.4562  169.546   4.4216 -8.515640 5.612089 
1 1 1   16    6    7 f  379.512   6.7932  1443.20   44.436  1438.60   51.162  1457.33   89.653  378.792   6.7533  380.231   11.789 -1.439301 13.58649 
1 1 1   16    6    8 o  180.046   2.7845  325.655   9.4561  328.049   11.607  320.929   16.306  181.063   3.2053  179.029   4.5540 2.034378 5.568906 
1 1 1   16    6    9 o  207.151   2.4605  429.196   10.190  439.130   14.667  419.926   14.168  209.466   3.5010  204.836   3.4583 4.629501 4.921041 
1 1 1   16    6   10 o  162.895   2.3211  265.621   7.4705  265.930   9.8340  265.199   11.488  163.017   3.0162  162.772   3.5287 0.2450409 4.642155 
1 1 1   16    6   11 o  171.732   2.1863  294.954   7.5062  301.764   10.801  288.593   10.439  173.647   3.1101  169.816   3.0736 3.830215 4.372599 
1 1 1   16    6   12 o  108.306   2.2507  117.812   4.8586  125.390   6.7559  109.694   6.9924  111.930   3.0179  104.681   3.3399 7.249664 4.501377 
1 1 1   16    6   13 o  349.564   3.8322  1225.41   26.783  1205.64   37.304  1246.44   38.477  346.664   5.3805  352.464   5.4582 -5.799774 7.664336 
1 1 1   16    6   14 o  198.765   2.5560  395.181   10.011  398.757   15.581  392.666   13.065  199.503   3.9050  198.026   3.2989 1.476837 5.111917 
1 1 1   16    6   15 o  215.313   2.5004  463.100   10.742  482.872   15.856  446.325   14.605  219.541   3.6111  211.085   3.4595 8.455582 5.000803 
1 1 1   16    6   16 f  109.582   1.9360  120.433   4.2150  118.285   6.3051  122.167   5.6674  108.689   2.9005  110.474   2.5651 -1.784409 3.872019 
1 1 1   16    6   17 o   90.683   1.8336   82.087   3.3206   87.627   4.8500   77.198   4.5559   93.555   2.5920   87.811   2.5941 5.744057 3.667183 
1 1 1   16    6   18 o  113.254   1.8030  128.402   4.0836  126.012   5.7427  130.846   5.8081  112.188   2.5594  114.320   2.5403 -2.132637 3.606059 
1 1 1   16    6   19 o   95.293   2.6401   91.403   5.0078   86.953   7.3405   95.277   6.8491   93.100   3.9423   97.486   3.5128 -4.386093 5.280294 
1 1 1   16    6   20 o   90.089   1.8858   81.461   3.3839   83.396   4.6148   79.210   4.9770   91.256   2.5285   88.922   2.7985 2.334068 3.771584 
1 1 1   16    6   21 o   46.951   2.5884   22.108   2.4281   23.520   3.4755   20.761   3.3937   48.419   3.5890   45.484   3.7307 2.935104 5.176762 
1 1 1   16    6   22 o   65.603   2.7815   42.977   3.6211   45.135   5.5288   41.355   4.7918   67.023   4.1246   64.183   3.7330 2.840256 5.563004 
1 1 1   16    6   23 o   58.604   2.2871   34.332   2.6749   37.645   3.9005   31.390   3.6752   61.267   3.1832   55.941   3.2849 5.326477 4.574206 
1 1 1   16    6   24 o   64.552   2.1871   41.955   2.8123   39.652   4.0929   44.014   3.8707   62.857   3.2557   66.248   2.9214 -3.390705 4.374248 
1 1 1   16    6   25 o   77.297   2.2766   57.381   3.3550   68.468   5.8832   52.037   4.0842   82.560   3.5630   72.034   2.8349 10.52538 4.553205 
1 1 1   16    6   26 o   99.208   2.0740   97.419   4.0859  111.690   6.2369   86.690   5.4079  105.481   2.9564   92.935   2.9095 12.54636 4.147972 
1 1 1   16    6   27 o   82.097   2.0752   68.071   3.3835   71.793   4.6028   63.696   4.9905   84.577   2.7211   79.618   3.1340 4.958900 4.150491 
1 1 1   16    6   28 o   40.577   3.1229   16.658   2.5048   20.216   3.6409   13.462   3.4515   44.725   4.0703   36.429   4.7373 8.296074 6.245727 
1 1 1   16    6   29 o   67.839   2.5772   45.888   3.4736   52.000   5.2912   41.259   4.6050   71.751   3.6872   63.927   3.6017 7.824165 5.154386 
1 1 1   16    6   30 o   77.624   1.8755   60.550   2.9085   64.080   4.2267   57.376   4.0084   79.769   2.6493   75.480   2.6553 4.289246 3.750931 
1 1 1   16    6   31 o   32.166   3.5879   10.866   2.2190   13.288   3.2011   8.6255   3.0789   35.990   4.4472   28.343   5.6316 7.647257 7.175818 
1 1 1   16    6   32 o   50.810   2.5068   26.334   2.5228   26.226   3.3421   26.477   3.8464   50.760   3.2921   50.859   3.7814 -0.9974670E-01 5.013673 
1 1 1   16    6   33 o   21.724   5.3586   4.9273   2.7916   4.7877   3.4955   5.1732   4.6386   21.102   7.0485   22.346   8.0731 -1.244705 10.71710 
1 1 1   16    6   34 o   75.042   4.0071   58.541   6.0140   58.541   6.0140  ?   ?    75.042   4.0071  ?   ?       ?      ? 
1 1 1   16    6   35 o   32.766   7.1574   14.028   4.7542   13.262   5.4859   16.338   9.5280   32.538   8.3808   32.993   11.605 -0.4550323 14.31475 
1 1 1   16    6   36 o   45.519   6.6722   27.153   5.2065   27.145   6.0173   27.177   10.385   49.077   6.1304   41.960   11.853 7.117626 13.34447 
1 1 1   16    6   37 o   28.846   11.245   0.0000   0.0000  ?   ?    13.972   9.3553  ?   ?    28.846   11.245      ?      ? 
1 1 1   16    7    0 o  191.949   3.3093  369.252   12.680  368.221   17.618  370.359   18.264  191.678   4.6016  192.220   4.7574 0.000000 0.000000 
1 1 1   16    7    1 o  314.019   3.4653  986.809   21.757  972.376   30.321  1002.13   31.238  311.656   4.8645  316.383   4.9367 -4.726440 6.930694 
1 1 1   16    7    2 o  175.885   2.4294  309.469   8.4349  309.900   13.023  309.157   11.071  175.982   3.7002  175.787   3.1489 0.1950989 4.858704 
1 1 1   16    7    3 o  309.188   3.7016  958.009   22.674  951.766   34.456  962.778   30.114  308.270   5.5887  310.106   4.8554 -1.836700 7.403220 
1 1 1   16    7    4 o  186.473   2.6322  347.970   9.8166  347.267   13.895  348.670   13.871  186.284   3.7295  186.661   3.7155 -0.3764496 5.264367 
1 1 1   16    7    5 o  150.386   2.3712  226.291   7.1317  223.390   10.057  229.224   10.114  149.417   3.3656  151.356   3.3412 -1.938965 4.742430 
1 1 1   16    7    6 o  570.434   7.1178  3272.87   81.203  3285.92  115.290  3260.02  114.391  571.556   10.086  569.312   10.046 2.244019 14.23555 
1 1 1   16    7    7 o  246.644   2.8214  608.658   13.913  598.646   19.379  619.307   19.987  244.554   3.9622  248.734   4.0177 -4.180817 5.642761 
1 1 1   16    7    8 o  140.058   2.2297  195.453   6.1529  191.561   8.0014  201.085   9.6247  138.366   2.8914  141.749   3.3950 -3.382706 4.459385 
1 1 1   16    7    9 o  460.397   5.3965  2128.35   49.161  2125.47   64.943  2132.22   75.237  460.177   7.0563  460.618   8.1669 -0.4414673 10.79307 
1 1 1   16    7   10 o  209.805   2.6826  440.237   11.115  437.925   14.589  443.437   17.161  209.167   3.4873  210.442   4.0773 -1.275635 5.365216 
1 1 1   16    7   11 o  190.242   2.6472  359.419   10.007  338.254   13.274  387.281   15.230  183.815   3.6107  196.670   3.8720 -12.85437 5.294329 
1 1 1   16    7   12 o  217.401   3.2744  471.724   13.808  465.743   17.459  481.713   22.564  215.626   4.0485  219.176   5.1474 -3.550201 6.548798 
1 1 1   16    7   13 o  180.829   2.2171  326.634   8.0066  340.514   11.717  314.473   10.967  184.423   3.1766  177.236   3.0938 7.186768 4.434194 
1 1 1   16    7   14 o  291.453   3.5092  850.494   20.180  862.627   31.309  841.872   26.393  293.153   5.3400  289.753   4.5544 3.399841 7.018442 
1 1 1   16    7   15 o  327.964   3.6113  1079.49   23.684  1068.34   33.181  1091.08   33.818  326.242   5.0853  329.686   5.1288 -3.443481 7.222536 
1 1 1   16    7   16 o  182.607   2.2059  333.910   8.0548  337.094   11.523  330.868   11.264  183.456   3.1406  181.758   3.0986 1.698410 4.411844 
1 1 1   16    7   17 o  253.035   3.0858  641.986   15.433  645.459   23.741  639.444   20.310  253.563   4.6814  252.508   4.0216 1.055038 6.171598 
1 1 1   16    7   18 o  111.668   1.8978  123.548   4.1619  118.283   5.3480  131.633   6.6271  108.696   2.4601  114.641   2.8904 -5.945320 3.795564 
1 1 1   16    7   19 o  129.253   1.9866  166.599   5.0400  163.580   6.5013  171.147   7.9787  127.812   2.5433  130.695   3.0524 -2.883514 3.973111 
1 1 1   16    7   20 o  138.093   2.0004  191.418   5.5002  195.139   7.4771  187.030   8.1194  139.572   2.6786  136.614   2.9717 2.957870 4.000702 
1 1 1   16    7   21 o  113.738   2.0000  130.479   4.4830  135.064   5.9188  124.309   6.8660  116.119   2.5486  111.357   3.0829 4.762520 3.999944 
1 1 1   16    7   22 o   79.218   2.3659   62.975   3.7471   61.840   5.3404   64.076   5.2588   78.511   3.4011   79.926   3.2898 -1.414612 4.731822 
1 1 1   16    7   23 o   94.124   2.3387   87.151   3.9971   93.004   7.5303   84.855   4.7163   96.221   3.9130   92.028   2.5624 4.193008 4.677398 
1 1 1   16    7   24 o  123.843   2.0871  154.480   5.0459  150.840   8.0141  156.871   6.4950  122.586   3.2687  125.100   2.5959 -2.513519 4.174147 
1 1 1   16    7   25 o  111.506   2.0010  123.630   4.3504  129.427   7.0510  120.066   5.5281  113.565   3.1044  109.446   2.5255 4.118492 4.001921 
1 1 1   16    7   26 o   89.194   2.2468   79.573   3.8217   78.781   4.7274   81.067   6.4927   88.616   2.6674   89.772   3.6162 -1.155937 4.493530 
1 1 1   16    7   27 o   69.002   2.0953   47.334   2.8759   54.365   4.3145   41.712   3.8580   73.569   2.9323   64.436   2.9937 9.133469 4.190527 
1 1 1   16    7   28 f   67.275   2.1699   45.568   2.9182   45.334   4.1867   45.788   4.0695   67.101   3.1197   67.450   3.0167 -0.3496094 4.339734 
1 1 1   16    7   29 o   31.675   4.1893   10.882   2.5306   12.947   3.3796   8.2476   3.8180   35.673   4.7369   27.677   6.9110 7.995956 8.378524 
1 1 1   16    7   30 o   45.910   2.5712   21.430   2.3488   18.919   3.3145   23.962   3.3289   43.165   3.8394   48.654   3.4209 -5.489243 5.142356 
1 1 1   16    7   31 o   28.990   4.3604   9.0030   2.4214   8.2311   3.1393   10.137   3.8048   27.542   5.8727   30.438   6.4471 -2.896015 8.720860 
1 1 1   16    7   32 o   41.852   3.8412   18.639   3.1197   19.513   4.0238   17.322   4.9397   43.373   4.6386   40.331   6.1239 3.042114 7.682380 
1 1 1   16    7   33 o   40.577   3.9589   17.316   3.0122   16.872   3.6586   18.250   5.3069   40.208   4.5496   40.947   6.4802 -0.7389374 7.917840 
1 1 1   16    7   34 o   25.414   5.6675   7.5613   3.2970   5.5269   4.6122   9.6873   4.7148   22.426   8.0552   28.403   7.9747 -5.977295 11.33500 
1 1 1   16    7   35 o   47.965   5.9361   27.955   4.8988   27.682   5.7622   28.667   9.3042   50.076   5.7534   45.853   10.385 4.222649 11.87224 
1 1 1   16    7   36 o   33.089   6.3097   16.593   4.8433   20.022   5.6842   7.5073   9.2530   41.342   6.8746   24.836   10.582 16.50658 12.61932 
1 1 1   16    7   37 o   37.374   6.9335   0.0000   0.0000  ?   ?    17.179   4.9883  ?   ?    37.374   6.9335      ?      ? 
1 1 1   16    8    0 o  130.376   3.4815  170.659   8.4795  170.374   10.325  171.248   14.861  130.320   3.9696  130.433   5.7205 0.000000 0.000000 
1 1 1   16    8    1 o  358.615   4.5257  1288.74   32.460  1292.38   46.043  1285.15   45.768  359.116   6.4106  358.114   6.3901 1.002838 9.051480 
1 1 1   16    8    2 o  496.391   6.2114  2472.89   61.645  2433.34   85.839  2515.01   88.585  492.309   8.7180  500.473   8.8501 -8.163849 12.42285 
1 1 1   16    8    3 o  281.307   4.0684  793.648   22.429  788.220   35.386  797.293   28.998  280.452   6.3088  282.163   5.1386 -1.711273 8.136722 
1 1 1   16    8    4 o  437.522   5.4885  1920.73   48.027  1917.99   67.829  1923.48   68.011  437.211   7.7571  437.834   7.7667 -0.6229553 10.97698 
1 1 1   16    8    5 o  413.885   4.8564  1720.29   39.888  1696.93   60.058  1738.73   53.355  411.292   7.3012  416.477   6.4055 -5.185059 9.712781 
1 1 1   16    8    6 o  108.761   2.0685  118.121   4.4945  113.357   6.1836  123.458   6.5443  106.441   2.9047  111.081   2.9457 -4.640335 4.136956 
1 1 1   16    8    7 o  279.544   3.1263  782.059   17.472  767.813   24.305  797.294   25.134  276.914   4.3886  282.174   4.4536 -5.260498 6.252552 
1 1 1   16    8    8 o  224.855   2.6152  506.092   11.760  507.748   16.707  504.465   16.557  225.219   3.7090  224.490   3.6878 0.7280273 5.230339 
1 1 1   16    8    9 o  301.897   3.6203  912.171   21.602  906.111   28.406  920.481   33.265  300.756   4.7224  303.039   5.4886 -2.283203 7.240570 
1 1 1   16    8   10 o  276.642   3.5714  765.544   19.736  793.685   28.785  740.580   27.112  281.423   5.1143  271.860   4.9864 9.563599 7.142814 
1 1 1   16    8   11 o  207.673   3.1836  434.294   12.947  443.225   16.786  421.177   20.343  210.366   3.9897  204.980   4.9621 5.385864 6.367143 
1 1 1   16    8   12 o   88.255   2.2062   77.904   3.7851   77.672   4.8134   78.281   6.1270   88.094   2.7320   88.417   3.4649 -0.3222046 4.412345 
1 1 1   16    8   13 o  188.071   2.2626  354.103   8.5094  351.350   11.916  356.968   12.156  187.327   3.1806  188.816   3.2189 -1.488800 4.525206 
1 1 1   16    8   14 o  162.855   2.2816  263.286   7.2572  276.160   11.713  255.264   9.2459  166.035   3.5272  159.675   2.8952 6.359406 4.563241 
1 1 1   16    8   15 o  116.902   1.9934  137.742   4.6212  145.555   6.2568  128.365   6.8548  120.585   2.5944  113.220   3.0272 7.364601 3.986806 
1 1 1   16    8   16 o   51.867   2.7724   26.678   2.8342   25.345   3.6685   28.650   4.4640   50.287   3.6475   53.447   4.1761 -3.159496 5.544758 
1 1 1   16    8   17 o  111.490   2.0865  124.002   4.6322  129.575   6.9390  119.522   6.2215  113.735   3.0505  109.246   2.8475 4.489082 4.172975 
1 1 1   16    8   18 o  111.362   1.7668  123.983   3.9306  120.490   5.4046  127.906   5.7268  109.702   2.4633  113.023   2.5335 -3.321358 3.533606 
1 1 1   16    8   19 o  146.775   2.2283  214.398   6.5150  232.785   9.7627  199.637   8.7477  152.404   3.2029  141.146   3.0988 11.25755 4.456590 
1 1 1   16    8   20 o   93.418   1.9165   84.400   3.4998  101.970   5.7414   74.012   4.4148  100.878   2.8457   85.959   2.5680 14.91878 3.833089 
1 1 1   16    8   21 o  145.709   2.4920  215.256   7.1678  230.440   9.6182  196.290   10.750  151.595   3.1723  139.823   3.8440 11.77240 4.983982 
1 1 1   16    8   22 o   95.244   2.2154   90.703   4.2141   96.565   6.1556   85.532   5.7813   98.132   3.1364   92.357   3.1299 5.775246 4.430899 
1 1 1   16    8   23 o   78.099   1.9429   61.021   3.0315   63.671   4.4152   58.657   4.1697   79.698   2.7700   76.499   2.7253 3.199646 3.885883 
1 1 1   16    8   24 o  127.172   1.8621  162.097   4.7357  164.372   6.7538  159.896   6.6422  128.050   2.6372  126.295   2.6296 1.754555 3.724222 
1 1 1   16    8   25 o  140.476   1.9294  197.784   5.4179  201.745   7.8169  194.123   7.5161  141.825   2.7558  139.128   2.7011 2.696915 3.858852 
1 1 1   16    8   26 o   47.073   3.2599   21.859   2.9702   20.451   3.7055   24.388   4.9674   45.048   4.1128   49.097   5.0588 -4.048721 6.519722 
1 1 1   16    8   27 o   92.197   1.8787   85.497   3.4547   82.650   5.0247   88.048   4.7576   90.724   2.7692   93.671   2.5395 -2.946609 3.757345 
1 1 1   16    8   28 o   52.371   2.8574   27.649   2.9867   30.118   4.3718   25.488   4.0899   54.560   4.0064   50.181   4.0751 4.378761 5.714718 
1 1 1   16    8   29 o   47.681   3.0963   23.112   2.9515   22.790   4.2165   23.422   4.1328   47.342   4.4532   48.020   4.3032 -0.6777306 6.192586 
1 1 1   16    8   30 o   48.526   2.4515   23.792   2.3699   21.006   3.2661   26.890   3.4441   45.512   3.5882   51.540   3.3412 -6.028736 4.902970 
1 1 1   16    8   31 o   25.374   4.5708   7.1017   2.3278   6.9292   3.3173   7.2689   3.2671   25.058   6.5474   25.691   6.3796 -0.6327152 9.141590 
1 1 1   16    8   32 o   43.032   3.2382   19.242   2.5585   19.250   3.0693   19.224   4.6316   43.372   3.5384   42.692   5.4245 0.6803474 6.476473 
1 1 1   16    8   33 o   83.350   2.3525   71.918   3.8197   74.620   4.9353   67.882   6.0319   85.576   2.8836   81.123   3.7177 4.453239 4.704950 
1 1 1   16    8   34 o   56.225   3.6673   33.294   4.0811   37.645   6.3537   30.238   5.3247   59.169   5.3691   53.280   4.9969 5.889503 7.334548 
1 1 1   16    8   35 o   20.866   6.2729   3.2929   4.3082   3.0553   5.1752   3.8291   7.7759   19.546   8.0974   22.185   9.5828 -2.639227 12.54584 
1 1 1   16    8   36 o   26.145   10.702   0.0000   0.0000  ?   ?    9.8669   8.9141  ?   ?    26.145   10.702      ?      ? 
1 1 1   16    9    0 o  218.180   4.3873  485.388   18.416  509.234   23.469  447.176   29.709  225.395   5.2124  210.964   7.0587 0.000000 0.000000 
1 1 1   16    9    1 o  221.943   2.9737  492.761   13.194  483.117   18.324  503.146   19.013  219.691   4.1703  224.195   4.2403 -4.503876 5.947438 
1 1 1   16    9    2 o  355.133   4.4933  1264.08   31.913  1257.28   44.912  1271.02   45.356  354.170   6.3404  356.097   6.3685 -1.927246 8.986543 
1 1 1   16    9    3 f  287.761   4.1587  830.018   23.432  828.517   37.116  831.013   30.214  287.484   6.4553  288.038   5.2447 -0.5534668 8.317314 
1 1 1   16    9    4 o  190.825   2.8907  364.680   10.355  364.047   18.084  364.988   12.630  190.668   4.7424  190.982   3.3066 -0.3143311 5.781367 
1 1 1   16    9    5 o  205.314   2.4576  421.820   10.090  425.008   14.400  418.745   14.143  206.076   3.4938  204.553   3.4571 1.522293 4.915106 
1 1 1   16    9    6 o  341.067   3.7460  1165.40   25.551  1156.36   35.848  1174.74   36.428  339.725   5.2760  342.409   5.3193 -2.684631 7.492091 
1 1 1   16    9    7 o   70.987   2.4262   50.351   3.4412   47.500   4.7650   53.458   4.9750   68.890   3.4584   73.083   3.4037 -4.193527 4.852368 
1 1 1   16    9    8 o  145.786   2.0329  212.415   5.9236  221.526   8.5484  203.999   8.2160  148.790   2.8727  142.782   2.8771 6.007660 4.065701 
1 1 1   16    9    9 o   98.188   1.9784   96.434   3.8826   95.531   5.3824   97.412   5.6060   97.710   2.7543   98.665   2.8409 -0.9553223 3.956876 
1 1 1   16    9   10 o   67.254   2.6842   45.242   3.5546   45.007   4.6313   45.579   5.5450   67.049   3.4537   67.459   4.1099 -0.4092865 5.368366 
1 1 1   16    9   11 o  129.892   3.2843  156.685   6.1273  151.669   6.6064  187.554   16.389  123.105   2.6832  136.679   5.9956 -13.57396 6.568614 
1 1 1   16    9   12 o  167.683   2.1164  281.474   7.0975  281.571   9.9893  281.375   10.086  167.713   2.9781  167.653   3.0080 0.6002808E-01 4.232892 
1 1 1   16    9   13 o  197.061   2.5013  390.091   9.8301  366.495   14.142  412.151   13.674  191.263   3.6970  202.858   3.3702 -11.59552 5.002603 
1 1 1   16    9   14 o   95.632   2.1033   91.492   3.9207   91.935   6.3010   91.212   5.0083   95.807   3.2884   95.457   2.6233 0.3504944 4.206561 
1 1 1   16    9   15 o  112.846   1.7985  127.220   4.0541  122.454   5.5678  132.597   5.9144  110.603   2.5171  115.089   2.5695 -4.486877 3.596925 
1 1 1   16    9   16 o  195.255   2.4882  379.590   9.5541  395.452   15.080  368.954   12.349  198.604   3.7965  191.905   3.2174 6.699753 4.976450 
1 1 1   16    9   17 o   96.127   1.8947   92.831   3.6306   98.722   5.0509   86.534   5.2223   99.299   2.5433   92.955   2.8090 6.343674 3.789321 
1 1 1   16    9   18 o   98.824   2.1519   97.190   4.0466   99.984   6.9248   95.741   4.9866   99.867   3.4670   97.781   2.5499 2.085968 4.303742 
1 1 1   16    9   19 o  112.699   1.9572  128.053   4.3828  140.495   6.0842  114.635   6.3187  118.440   2.5685  106.959   2.9538 11.48037 3.914339 
1 1 1   16    9   20 o  139.907   2.1689  196.264   6.0669  199.068   8.5131  193.370   8.6482  140.928   3.0204  138.886   3.1134 2.041336 4.337744 
1 1 1   16    9   21 o  157.010   2.4434  248.217   7.3199  250.289   9.1012  244.421   12.318  158.021   2.8797  155.998   3.9481 2.022873 4.886728 
1 1 1   16    9   22 o   74.711   2.2319   54.092   3.2020   62.614   5.4960   49.714   3.9396   78.992   3.4788   70.429   2.7969 8.563133 4.463725 
1 1 1   16    9   23 o  155.512   2.0148  241.363   6.2481  257.112   9.2828  228.317   8.4484  160.121   2.8987  150.903   2.7993 9.218170 4.029684 
1 1 1   16    9   24 o   56.151   2.3513   31.648   2.6403   31.263   3.7020   32.046   3.7667   55.804   3.3169   56.498   3.3334 -0.6939468 4.702540 
1 1 1   16    9   25 o  103.377   2.3862  108.951   4.5449  111.538   5.4893  103.314   8.1043  105.458   2.6026  101.296   4.0003 4.162064 4.772390 
1 1 1   16    9   26 o   47.571   3.2500   22.825   3.0887   23.562   4.4987   22.168   4.2481   48.290   4.6580   46.853   4.5334 1.437546 6.499927 
1 1 1   16    9   27 o   60.950   2.2791   37.722   2.7523   33.481   4.0144   41.484   3.7808   57.656   3.4813   64.243   2.9425 -6.587307 4.558295 
1 1 1   16    9   28 o   69.121   2.1605   47.996   2.9833   50.947   4.3344   45.339   4.1124   71.137   3.0465   67.105   3.0642 4.032234 4.320914 
1 1 1   16    9   29 o   90.871   2.1213   84.325   3.7208   87.576   4.7365   79.085   6.0132   93.297   2.5384   88.446   3.3994 4.851273 4.242554 
1 1 1   16    9   30 o   54.463   2.2686   29.985   2.4688   28.279   3.4285   31.824   3.5581   52.848   3.2437   56.078   3.1725 -3.229813 4.537189 
1 1 1   16    9   31 o   22.114   4.5197   5.3365   2.1831   3.6427   3.1475   6.9066   3.0304   19.154   6.6764   25.074   6.0941 -5.919291 9.039465 
1 1 1   16    9   32 o   45.190   3.1896   20.604   2.7082   19.466   3.2703   23.087   4.8313   43.527   3.7566   46.854   5.1558 -3.326351 6.379182 
1 1 1   16    9   33 o   56.317   3.1815   32.477   3.5202   25.181   4.6376   42.394   5.4073   48.882   4.7438   63.753   4.2408 -14.87153 6.362979 
1 1 1   16    9   34 o   15.624   7.0382   0.0000   0.0000  ?   ?   -0.9551   4.6339  ?   ?    15.624   7.0382      ?      ? 
1 1 1   16    9   35 f   27.680   9.0643   10.040   5.7807   10.040   5.7807  ?   ?    27.680   9.0643  ?   ?       ?      ? 
1 1 1   16    9   36 f   25.237   8.1877   0.0000   0.0000  ?   ?    8.2862   4.7175  ?   ?    25.237   8.1877      ?      ? 
1 1 1   16   10    0 o  134.848   2.8990  182.624   7.7940  190.904   10.966  174.170   11.080  137.962   3.9815  131.735   4.2149 0.000000 0.000000 
1 1 1   16   10    1 o  223.851   2.8296  498.100   12.460  520.463   19.661  483.089   16.108  228.003   4.3115  219.700   3.6658 8.302917 5.659285 
1 1 1   16   10    2 o  477.509   5.1719  2287.94   49.391  2279.70   69.593  2296.30   70.110  476.647   7.3003  478.372   7.3280 -1.725739 10.34375 
1 1 1   16   10    3 o  302.159   3.3601  914.173   20.303  903.548   28.423  925.244   29.012  300.368   4.7313  303.949   4.7725 -3.580841 6.720284 
1 1 1   16   10    4 o  259.864   3.1867  676.818   16.391  672.159   25.001  680.330   21.707  259.052   4.8255  260.675   4.1636 -1.623260 6.373426 
1 1 1   16   10    5 o  134.175   2.0220  180.118   5.4255  181.539   7.7317  178.740   7.6153  134.696   2.8700  133.654   2.8489 1.041779 4.043922 
1 1 1   16   10    6 o  276.617   3.0974  766.055   17.132  776.512   24.554  756.135   23.915  278.453   4.4090  274.780   4.3516 3.672699 6.194810 
1 1 1   16   10    7 o  360.376   3.9423  1301.72   28.412  1290.75   39.862  1313.06   40.506  358.836   5.5544  361.917   5.5961 -3.080780 7.884629 
1 1 1   16   10    8 o  111.255   1.9318  123.631   4.2934  119.446   5.9005  128.339   6.2588  109.259   2.7002  113.252   2.7632 -3.992775 3.863526 
1 1 1   16   10    9 o   98.731   2.0704   97.521   4.0791   98.076   5.9794   97.039   5.5787   98.991   3.0202   98.471   2.8327 0.5200500 4.140713 
1 1 1   16   10   10 o  273.987   3.3177  749.754   17.910  736.934   23.307  768.243   27.989  271.191   4.2971  276.784   5.0561 -5.593292 6.635438 
1 1 1   16   10   11 o  316.911   5.5627  1018.72   28.358  1023.70   31.816  999.479   62.546  319.490   4.9792  314.332   9.9490 5.157806 11.12542 
1 1 1   16   10   12 o  184.977   2.5669  342.656   9.4946  348.334   13.585  337.234   13.276  186.474   3.6425  183.481   3.6177 2.992996 5.133766 
1 1 1   16   10   13 o  130.332   1.9856  170.475   5.1553  164.735   7.5602  175.465   7.0482  128.269   2.9470  132.395   2.6618 -4.126755 3.971147 
1 1 1   16   10   14 o  165.150   2.2681  273.371   7.4062  271.912   11.349  274.453   9.7745  164.746   3.4443  165.554   2.9521 -0.8084564 4.536277 
1 1 1   16   10   15 o  101.859   1.8081  103.892   3.6824  105.060   5.1657  102.686   5.2506  102.442   2.5213  101.275   2.5923 1.167213 3.616170 
1 1 1   16   10   16 o   71.296   2.0788   51.377   2.9304   54.756   3.9430   47.206   4.3799   73.949   2.6660   68.643   3.1903 5.306389 4.157592 
1 1 1   16   10   17 o   48.492   2.5712   23.528   2.4877   21.330   3.4407   25.935   3.6009   46.120   3.7302   50.863   3.5398 -4.742695 5.142421 
1 1 1   16   10   18 o   94.265   1.8939   88.679   3.5541   92.165   5.3278   85.884   4.7707   95.923   2.7771   92.607   2.5758 3.315712 3.787755 
1 1 1   16   10   19 o  175.162   2.6536  294.257   8.3813  277.844   9.7832  339.535   16.249  166.507   2.9378  183.816   4.4199 -17.30956 5.307191 
1 1 1   16   10   20 o   84.469   1.9359   70.210   3.2381   81.091   5.0285   62.502   4.2325   89.956   2.7950   78.982   2.6794 10.97423 3.871823 
1 1 1   16   10   21 o  103.907   1.8145  108.050   3.7687  112.325   5.4325  104.084   5.2325  105.886   2.5652  101.927   2.5668 3.958618 3.628900 
1 1 1   16   10   22 o   75.731   2.6987   58.167   4.0376   62.133   5.4259   53.245   6.0443   78.683   3.4479   72.779   4.1525 5.903923 5.397317 
1 1 1   16   10   23 f  110.960   1.8352  123.346   4.0715  126.749   5.8403  120.128   5.6791  112.449   2.5969  109.472   2.5939 2.976402 3.670407 
1 1 1   16   10   24 o  150.835   2.0083  228.159   6.0579  230.694   8.6446  225.712   8.4918  151.657   2.8500  150.014   2.8303 1.643463 4.016652 
1 1 1   16   10   25 o   88.265   2.3134   77.651   3.8583   76.384   4.7179   80.211   6.7042   87.254   2.7036   89.276   3.7548 -2.022530 4.626838 
1 1 1   16   10   26 o   63.185   2.4903   39.479   3.0837   36.911   3.9311   43.588   4.9719   60.590   3.2440   65.780   3.7792 -5.189671 4.980546 
1 1 1   16   10   27 o   52.959   2.5105   28.431   2.6457   26.161   3.8296   30.502   3.6593   50.900   3.7619   55.019   3.3255 -4.119148 5.021029 
1 1 1   16   10   28 o   74.626   1.9304   55.998   2.8807   56.356   4.1155   55.654   4.0336   74.857   2.7489   74.395   2.7109 0.4616089 3.860761 
1 1 1   16   10   29 o   29.805   4.7315   9.2696   2.6874   8.0665   3.3820   11.331   4.4267   27.338   6.3092   32.271   7.0529 -4.933865 9.463042 
1 1 1   16   10   30 o   18.426   4.6902   3.1072   2.2187   2.4901   3.0993   3.7558   3.1777   17.375   6.5489   19.478   6.7161 -2.103289 9.380484 
1 1 1   16   10   31 o   43.801   2.8834   19.778   2.4949   20.162   3.3019   19.268   3.8087   44.396   3.7187   43.205   4.4077 1.191071 5.766843 
1 1 1   16   10   32 o   29.726   5.0394   10.041   2.9466   9.8342   3.9493   10.301   4.4253   29.508   6.8230   29.944   7.4181 -0.4360847 10.07871 
1 1 1   16   10   33 o   25.005   5.6785   7.2129   3.2137   8.6954   4.8664   6.0664   4.2795   26.915   8.2558   23.094   7.7990 3.820856 11.35709 
1 1 1   16   10   34 o   27.990   5.8379   9.7782   3.4893   9.3937   5.1656   10.101   4.7321   27.344   8.5299   28.636   7.9729 -1.291531 11.67588 
1 1 1   16   10   35 o   13.746   6.4455   0.0000   0.0000  ?   ?   -3.0698   4.4873  ?   ?    13.746   6.4455      ?      ? 
1 1 1   16   10   36 o   50.911   5.2037   0.0000   0.0000  ?   ?    28.699   5.2985  ?   ?    50.911   5.2037      ?      ? 
1 1 1   16   11    0 o   65.031   3.8806   44.483   4.7590   48.467   6.1090   38.332   7.5902   69.167   4.4540   60.894   6.3559 0.000000 0.000000 
1 1 1   16   11    1 o  153.049   2.1051  234.359   6.4433  232.034   9.0443  236.755   9.1816  152.278   2.9697  153.819   2.9845 -1.541061 4.210284 
1 1 1   16   11    2 f  202.351   2.4362  409.738   9.8584  404.813   13.818  414.845   14.069  201.113   3.4353  203.589   3.4554 -2.475708 4.872472 
1 1 1   16   11    3 o  328.061   3.9083  1078.18   25.356  1082.14   38.911  1075.26   33.427  328.528   5.9220  327.594   5.1019 0.9345093 7.816621 
1 1 1   16   11    4 o  118.851   2.6667  145.011   5.7717  132.551   10.404  150.550   6.9369  115.041   4.5220  122.661   2.8277 -7.620422 5.333327 
1 1 1   16   11    5 o  175.108   2.3864  307.292   8.2810  303.954   12.557  309.861   11.016  174.255   3.6030  175.961   3.1302 -1.706757 4.772863 
1 1 1   16   11    6 f  223.069   2.7966  498.867   12.365  493.277   18.732  503.184   16.460  221.941   4.2201  224.197   3.6708 -2.256302 5.593222 
1 1 1   16   11    7 o  261.344   3.1680  684.654   16.415  680.498   24.868  687.863   21.853  260.610   4.7711  262.077   4.1692 -1.466675 6.336040 
1 1 1   16   11    8 o  230.491   2.8462  532.838   13.026  525.826   19.568  538.417   17.455  229.104   4.2705  231.877   3.7639 -2.772995 5.692490 
1 1 1   16   11    9 o  131.299   2.0746  169.819   5.3428  186.132   8.5829  159.499   6.8267  136.355   3.1473  126.242   2.7038 10.11353 4.149206 
1 1 1   16   11   10 o  171.184   2.3234  291.683   7.8205  284.330   10.111  302.632   12.338  168.532   2.9997  173.835   3.5488 -5.303024 4.646768 
1 1 1   16   11   11 o   56.801   2.7270   31.862   3.0067   30.497   3.7812   34.209   4.9583   55.182   3.4261   58.420   4.2437 -3.237995 5.454088 
1 1 1   16   11   12 o   75.139   2.1482   54.629   3.1476   48.587   3.9539   65.083   5.2008   69.664   2.8378   80.614   3.2257 -10.95024 4.296331 
1 1 1   16   11   13 o  137.801   2.0279  190.675   5.5464  194.885   7.4462  185.427   8.3128  139.526   2.6684  136.075   3.0545 3.450714 4.055878 
1 1 1   16   11   14 o   98.964   2.0864   99.218   4.0660   90.518   6.1560  105.950   5.4153   95.057   3.2381  102.872   2.6321 -7.815163 4.172894 
1 1 1   16   11   15 o   77.872   1.9263   60.796   2.9963   63.293   4.1975   58.203   4.2785   79.507   2.6397   76.237   2.8061 3.269928 3.852553 
1 1 1   16   11   16 o   83.990   1.9877   71.150   3.3013   74.501   4.4147   66.899   4.9725   86.260   2.5589   81.720   3.0424 4.540115 3.975471 
1 1 1   16   11   17 o  105.521   1.7960  111.486   3.7899  110.655   5.3191  112.343   5.4014  105.122   2.5300  105.920   2.5498 -0.7975845 3.591924 
1 1 1   16   11   18 o   66.551   2.4641   44.884   3.2350   47.888   4.3270   41.077   4.8711   69.121   3.1300   63.982   3.8067 5.139320 4.928247 
1 1 1   16   11   19 o   98.680   2.6663   98.824   5.1898  106.072   6.9562   89.724   7.7941  102.841   3.3820   94.518   4.1231 8.323257 5.332700 
1 1 1   16   11   20 o   54.253   2.4063   29.474   2.6060   28.677   3.5578   30.396   3.8277   53.468   3.3271   55.039   3.4773 -1.571541 4.812582 
1 1 1   16   11   21 o   70.816   2.3170   49.967   3.2053   48.785   4.0913   51.845   5.1577   69.761   2.9324   71.872   3.5881 -2.110878 4.633979 
1 1 1   16   11   22 o   86.922   1.9354   75.650   3.3228   75.171   4.3621   76.312   5.1289   86.611   2.5182   87.233   2.9398 -0.6219025 3.870893 
1 1 1   16   11   23 o   90.221   1.9729   80.553   3.5299   73.812   4.6387   89.827   5.4407   85.803   2.7031   94.639   2.8744 -8.835854 3.945762 
1 1 1   16   11   24 o   86.838   2.0329   75.390   3.4990   73.686   4.6243   77.672   5.3518   85.712   2.6976   87.964   3.0420 -2.252022 4.065804 
1 1 1   16   11   25 o  124.095   1.8767  154.499   4.6578  154.623   6.5878  154.374   6.5866  124.145   2.6533  124.045   2.6549 0.1003571 3.753447 
1 1 1   16   11   26 o   20.912   4.8669   3.8194   2.4807   1.5737   3.3215   6.6523   3.7306   16.725   6.6492   25.099   7.1088 -8.373596 9.733798 
1 1 1   16   11   27 o   88.564   2.2658   77.847   3.7307   82.221   6.7219   75.900   4.4848   90.219   3.7253   86.909   2.5801 3.309395 4.531581 
1 1 1   16   11   28 o   59.026   2.4792   35.327   2.8633   34.602   4.5196   35.813   3.7008   58.452   3.8661   59.599   3.1047 -1.147396 4.958395 
1 1 1   16   11   29 o   64.313   2.6541   41.985   3.4132   43.076   4.8738   40.935   4.7816   65.136   3.7412   63.490   3.7657 1.645870 5.308200 
1 1 1   16   11   30 f   48.603   2.6415   24.466   2.5233   26.675   3.3772   21.675   3.7963   51.233   3.2960   45.973   4.1288 5.259468 5.283029 
1 1 1   16   11   31 o   14.886   4.4468   0.4812   2.3199   1.6579   3.0011  -1.2658   3.6569   15.849   6.3142   13.923   6.2631 1.926452 8.893560 
1 1 1   16   11   32 o   37.243   3.6542   14.832   2.5551   15.158   3.1458   14.200   4.3801   38.229   4.1145   36.258   6.0402 1.971004 7.308426 
1 1 1   16   11   33 o   20.034   5.1793   4.1160   2.7650   5.2305   3.6338   2.5834   4.2612   21.587   7.1866   18.482   7.4600 3.104921 10.35853 
1 1 1   16   11   34 o   22.457   6.8981   0.0000   0.0000  ?   ?    5.9502   3.3958  ?   ?    22.457   6.8981      ?      ? 
1 1 1   16   11   35 o   20.921   8.0317   0.0000   0.0000  ?   ?    4.9210   4.7329  ?   ?    20.921   8.0317      ?      ? 
1 1 1   16   11   36 o   26.267   7.8731   0.0000   0.0000  ?   ?    9.1594   4.4600  ?   ?    26.267   7.8731      ?      ? 
1 1 1   16   12    0 o   44.739   5.5920   21.393   4.3900   21.007   5.5163   22.059   7.2497   45.180   6.2257   44.298   9.2911 0.000000 0.000000 
1 1 1   16   12    1 o  171.081   2.1773  291.937   7.4351  277.957   10.134  308.239   10.943  166.660   3.0402  175.501   3.1175 -8.840591 4.354517 
1 1 1   16   12    2 o  207.999   2.6638  432.915   10.959  434.493   16.805  431.748   14.456  208.312   4.0337  207.687   3.4803 0.6253815 5.327616 
1 1 1   16   12    3 o  275.031   3.3252  758.493   18.126  752.077   27.479  763.434   24.118  273.968   5.0151  276.095   4.3676 -2.127106 6.650348 
1 1 1   16   12    4 o  149.541   2.6134  226.178   7.2556  217.610   12.816  230.219   8.8019  147.404   4.3474  151.678   2.9015 -4.274414 5.226714 
1 1 1   16   12    5 o  142.320   2.3559  206.192   6.5771  180.673   9.9393  226.071   8.7724  134.337   3.6994  150.302   2.9183 -15.96544 4.711866 
1 1 1   16   12    6 o  233.934   4.0778  564.042   16.164  520.458   32.676  578.161   18.599  227.587   7.1789  240.281   3.8702 -12.69431 8.155659 
1 1 1   16   12    7 f  179.167   2.6687  321.904   9.0887  320.153   15.461  322.828   11.235  178.752   4.3246  179.582   3.1281 -0.8296051 5.337347 
1 1 1   16   12    8 o  198.736   2.5459  396.805   10.060  382.579   14.904  408.711   13.635  195.436   3.8130  202.036   3.3744 -6.600403 5.091699 
1 1 1   16   12    9 o  258.966   3.1536  670.052   16.105  659.556   21.008  685.013   25.080  256.563   4.0941  261.370   4.7978 -4.807404 6.307161 
1 1 1   16   12   10 o  114.587   1.9969  131.173   4.5067  129.927   5.8692  132.962   7.0350  113.936   2.5757  115.238   3.0524 -1.302673 3.993873 
1 1 1   16   12   11 o  176.753   2.3461  313.332   8.2129  316.021   10.907  309.812   12.480  177.650   3.0699  175.856   3.5484 1.793823 4.692109 
1 1 1   16   12   12 o  105.210   1.8210  110.890   3.8286  115.187   5.3868  106.503   5.4427  107.274   2.5108  103.146   2.6383 4.128456 3.642071 
1 1 1   16   12   13 o  171.577   2.2877  294.786   7.7598  294.153   10.222  295.646   11.922  171.382   2.9821  171.771   3.4702 -0.3894348 4.575492 
1 1 1   16   12   14 o  249.876   3.0704  621.843   15.048  649.761   23.965  603.671   19.335  254.398   4.7101  245.355   3.9401 9.042435 6.140848 
1 1 1   16   12   15 o  121.232   2.2421  147.500   5.1377  148.024   6.3140  146.474   8.8383  121.589   2.5965  120.875   3.6560 0.7132111 4.484161 
1 1 1   16   12   16 o   80.788   1.9161   65.500   3.0897   69.125   4.3229   61.714   4.4175   83.083   2.6016   78.494   2.8139 4.589043 3.832265 
1 1 1   16   12   17 o  201.225   2.5590  401.384   10.082  428.615   16.211  384.205   12.876  206.676   3.9218  195.775   3.2884 10.90030 5.118004 
1 1 1   16   12   18 o  115.980   1.9409  134.570   4.4775  136.629   6.7151  132.922   6.0079  116.767   2.8754  115.193   2.6077 1.573616 3.881817 
1 1 1   16   12   19 o  140.226   2.2197  192.757   6.1350  172.708   7.8988  223.242   9.7400  131.257   3.0089  149.196   3.2642 -17.93965 4.439418 
1 1 1   16   12   20 o  123.357   2.0534  148.796   4.9246  168.070   8.1588  137.750   6.1767  129.462   3.1510  117.253   2.6339 12.20837 4.106882 
1 1 1   16   12   21 o   95.923   2.3016   93.567   4.1928   96.520   5.2185   88.189   7.0425   98.139   2.6587   93.708   3.7577 4.431252 4.603172 
1 1 1   16   12   22 o  112.047   1.8378  125.817   4.1179  123.846   5.7706  127.863   5.8780  111.153   2.5958  112.941   2.6022 -1.787468 3.675548 
1 1 1   16   12   23 o   80.396   2.0582   65.031   3.2974   67.724   4.5355   62.011   4.8024   82.180   2.7595   78.612   3.0545 3.567207 4.116386 
1 1 1   16   12   24 o  138.658   2.1040  193.740   5.8085  202.563   7.9645  183.714   8.4896  142.074   2.8030  135.242   3.1387 6.831909 4.208076 
1 1 1   16   12   25 o   99.957   1.8593  100.268   3.7129  100.131   5.3748  100.394   5.1352   99.884   2.6905  100.031   2.5668 -0.1471786 3.718509 
1 1 1   16   12   26 o   79.459   2.1740   63.473   3.4527   64.887   4.9906   62.175   4.7819   80.301   3.1074   78.616   3.0413 1.685806 4.348027 
1 1 1   16   12   27 o  102.966   2.0260  105.977   4.0345  109.322   6.6564  104.035   5.0723  104.167   3.1951  101.765   2.4922 2.401375 4.052077 
1 1 1   16   12   28 o   84.236   2.0489   70.624   3.3746   75.805   5.4525   67.408   4.2963   86.646   3.1464   81.826   2.6253 4.820229 4.097785 
1 1 1   16   12   29 o   44.359   3.0452   20.222   2.6351   20.598   3.3934   19.651   4.1823   44.996   3.7707   43.723   4.7828 1.273468 6.090451 
1 1 1   16   12   30 o   64.969   2.3752   42.595   2.9527   41.698   3.6598   44.269   4.9979   64.158   2.8522   65.780   3.7989 -1.622231 4.750422 
1 1 1   16   12   31 o   41.422   3.4593   18.213   2.6473   18.685   3.2153   17.221   4.6643   42.641   3.7703   40.203   5.8010 2.438278 6.918561 
1 1 1   16   12   32 o   43.252   3.2247   18.963   2.6509   17.572   3.2291   21.839   4.6423   41.169   3.9218   45.335   5.1200 -4.165485 6.449400 
1 1 1   16   12   33 o   36.118   4.9689   15.483   3.0136   13.940   6.0193   15.999   3.4813   33.284   8.8764   38.951   4.4688 -5.666683 9.937870 
1 1 1   16   12   34 o   20.729   7.8441   0.0000   0.0000  ?   ?    4.6428   4.4611  ?   ?    20.729   7.8441      ?      ? 
1 1 1   16   12   35 f   28.686   7.8522   0.0000   0.0000  ?   ?    10.564   4.6348  ?   ?    28.686   7.8522      ?      ? 
1 1 1   16   13    0 o  185.121   4.0754  336.698   13.534  327.525   15.864  361.232   25.943  180.742   4.3942  189.500   6.8648 0.000000 0.000000 
1 1 1   16   13    1 o  188.163   2.8041  353.834   9.9767  356.670   17.215  352.400   12.242  188.689   4.5617  187.638   3.2622 1.051025 5.608139 
1 1 1   16   13    2 o  199.667   2.8785  403.410   11.034  384.014   18.152  414.776   13.896  195.778   4.6360  203.556   3.4134 -7.778351 5.757057 
1 1 1   16   13    3 o  276.315   3.3396  765.013   18.257  765.437   27.945  764.696   24.115  276.340   5.0563  276.289   4.3641 0.5102539E-01 6.679180 
1 1 1   16   13    4 o  128.318   2.0383  165.203   5.2161  152.154   7.4234  177.929   7.3309  123.296   3.0104  133.340   2.7489 -10.04472 4.076672 
1 1 1   16   13    5 o   31.099   5.5665   10.982   3.4825   5.3208   6.5744   13.190   4.1059   25.943   9.5854   36.256   5.6624 -10.31266 11.13300 
1 1 1   16   13    6 o  250.850   3.4528  634.711   16.500  618.413   27.786  643.589   20.507  248.243   5.5965  253.458   4.0454 -5.214676 6.905505 
1 1 1   16   13    7 o  137.252   2.1195  188.245   5.7436  190.645   8.8869  186.522   7.5268  137.991   3.2201  136.513   2.7568 1.478439 4.238967 
1 1 1   16   13    8 o  249.499   3.2663  623.819   16.292  634.516   23.462  613.859   22.640  251.557   4.6633  247.441   4.5749 4.116180 6.532670 
1 1 1   16   13    9 o  215.185   2.8874  464.083   12.426  466.080   17.666  462.128   17.482  215.642   4.0961  214.728   4.0708 0.9132385 5.774886 
1 1 1   16   13   10 f  146.342   2.0851  215.008   6.0845  204.645   8.8141  224.442   8.4096  142.956   3.0828  149.729   2.8083 -6.772552 4.170133 
1 1 1   16   13   11 o  193.167   2.5032  373.323   9.5315  370.781   12.447  376.925   14.820  192.404   3.2347  193.930   3.8211 -1.526535 5.006355 
1 1 1   16   13   12 o   80.389   2.1233   65.269   3.3110   67.085   4.2304   62.399   5.3192   81.860   2.5839   78.919   3.3701 2.941002 4.246660 
1 1 1   16   13   13 o  101.326   1.8292  102.106   3.6906  116.604   5.4528   89.851   5.0135  107.922   2.5263   94.730   2.6462 13.19142 3.658477 
1 1 1   16   13   14 o  140.549   2.7709  195.219   7.6689  214.065   12.157  182.763   9.8834  146.075   4.1613  135.022   3.6599 11.05290 5.541775 
1 1 1   16   13   15 o  140.271   1.9223  196.194   5.3805  210.516   7.9418  184.043   7.3151  144.981   2.7389  135.561   2.6981 9.419281 3.844655 
1 1 1   16   13   16 o  133.961   1.8753  179.172   5.0165  190.486   7.3460  169.285   6.8670  137.911   2.6633  130.011   2.6409 7.899643 3.750694 
1 1 1   16   13   17 o   83.666   2.0007   70.061   3.3459   72.870   4.8254   67.460   4.6435   85.279   2.8292   82.052   2.8296 3.226845 4.001371 
1 1 1   16   13   18 o  101.080   2.0401  102.358   4.1107  113.939   5.9042   91.464   5.7266  106.635   2.7684   95.524   2.9974 11.11109 4.080286 
1 1 1   16   13   19 o  152.498   2.1817  234.156   6.5933  241.123   8.8268  225.363   9.9168  155.105   2.8454  149.890   3.3080 5.214539 4.363419 
1 1 1   16   13   20 o  167.413   2.3061  281.434   7.6320  279.133   11.692  283.143   10.074  166.776   3.5054  168.050   2.9974 -1.273849 4.612125 
1 1 1   16   13   21 o   91.391   2.1177   84.328   3.8021   86.934   4.9769   80.676   5.8922   93.126   2.6721   89.656   3.2860 3.469734 4.235331 
1 1 1   16   13   22 o  147.352   1.9863  217.725   5.8537  216.174   8.2555  219.293   8.3014  146.824   2.8114  147.880   2.8068 -1.056061 3.972653 
1 1 1   16   13   23 o  108.974   2.1565  119.848   4.5693  122.019   5.8451  116.437   7.3270  110.301   2.6496  107.647   3.4032 2.654381 4.313049 
1 1 1   16   13   24 o  100.855   2.0813  101.661   4.0945  104.214   6.5978  100.061   5.2217  101.838   3.2394   99.873   2.6142 1.965057 4.162608 
1 1 1   16   13   25 o   60.491   2.2957   36.709   2.7733   39.491   4.0311   34.208   3.8214   62.665   3.2164   58.317   3.2765 4.348835 4.591305 
1 1 1   16   13   26 o   67.898   2.3021   45.665   3.0547   50.103   4.9624   42.957   3.8762   70.464   3.5212   65.331   2.9665 5.132980 4.604278 
1 1 1   16   13   27 o   74.987   1.9310   56.417   2.8899   58.861   4.2579   54.330   3.9349   76.479   2.7837   73.494   2.6770 2.985184 3.862066 
1 1 1   16   13   28 o   74.237   2.6449   52.556   3.3793   62.722   7.0898   49.568   3.8440   78.349   4.5245   70.125   2.7408 8.224388 5.289876 
1 1 1   16   13   29 o   18.506   4.7883   2.6218   2.3472   1.0763   3.0277   4.9497   3.7159   15.233   6.2367   21.780   7.2673 -6.546514 9.576548 
1 1 1   16   13   30 o   65.729   2.1760   44.339   2.8028   46.368   3.6690   41.496   4.3434   67.670   2.7109   63.788   3.4046 3.882183 4.352059 
1 1 1   16   13   31 o   18.488   5.0336   2.7773   2.5016   2.3686   3.0461   3.6239   4.3842   16.859   6.4518   20.117   7.7281 -3.257563 10.06718 
1 1 1   16   13   32 o   45.294   3.3288   21.314   2.8786   22.764   4.9132   20.556   3.5520   46.120   5.3266   44.469   3.9938 1.650272 6.657555 
1 1 1   16   13   33 o   18.610   6.9681   0.0000   0.0000  ?   ?    3.4718   3.4973  ?   ?    18.610   6.9681      ?      ? 
1 1 1   16   13   34 o   29.447   7.6878   0.0000   0.0000  ?   ?    10.726   4.5759  ?   ?    29.447   7.6878      ?      ? 
1 1 1   16   13   35 o   30.812   7.9899   0.0000   0.0000  ?   ?    12.281   4.9640  ?   ?    30.812   7.9899      ?      ? 
1 1 1   16   14    0 o  156.630   3.7465  256.104   11.129  285.004   14.249  210.895   17.822  168.580   4.2321  144.679   6.1835 0.000000 0.000000 
1 1 1   16   14    1 o  131.131   2.1140  172.611   5.5087  167.460   8.2021  176.844   7.4353  129.336   3.1708  132.926   2.7968 -3.590393 4.228031 
1 1 1   16   14    2 o  191.501   2.4795  365.744   9.3797  358.105   12.277  376.455   14.538  189.127   3.2456  193.874   3.7494 -4.747345 4.959004 
1 1 1   16   14    3 o  214.790   2.8758  462.185   12.353  464.617   17.560  459.801   17.382  215.349   4.0771  214.232   4.0569 1.116943 5.751618 
1 1 1   16   14    4 o  277.952   3.3398  775.799   18.436  763.554   27.642  785.610   24.743  275.929   5.0090  279.975   4.4188 -4.045837 6.679511 
1 1 1   16   14    5 o  145.314   2.4990  208.679   6.7048  218.706   12.221  204.361   8.0195  147.739   4.1359  142.889   2.8062 4.849854 4.998014 
1 1 1   16   14    6 o  171.444   2.1409  294.241   7.3405  296.793   10.435  291.742   10.328  172.179   3.0303  170.708   3.0250 1.471146 4.281733 
1 1 1   16   14    7 o  199.486   2.7701  398.722   11.051  391.047   15.550  406.553   15.708  197.545   3.9358  201.427   3.8992 -3.882172 5.540253 
1 1 1   16   14    8 o  242.926   2.9841  587.064   14.223  569.126   18.283  614.561   22.636  238.315   3.8359  247.537   4.5723 -9.221634 5.968264 
1 1 1   16   14    9 o  107.698   1.9554  115.842   4.1903  118.756   6.2852  113.511   5.6221  108.909   2.8855  106.487   2.6398 2.421799 3.910879 
1 1 1   16   14   10 o  118.195   1.9776  139.624   4.6435  141.962   7.0104  137.796   6.1981  119.067   2.9439  117.323   2.6415 1.744530 3.955207 
1 1 1   16   14   11 o  178.147   2.3639  318.972   8.3525  326.384   11.191  309.651   12.549  180.514   3.0999  175.779   3.5696 4.734543 4.727715 
1 1 1   16   14   12 o   88.881   1.8970   79.164   3.3612   79.909   4.5838   78.297   4.9434   89.339   2.5654   88.424   2.7953 0.9155655 3.794066 
1 1 1   16   14   13 o   99.698   1.9748  100.024   3.8907  102.923   5.1635   96.216   5.9179  101.390   2.5464   98.007   3.0191 3.383270 3.949557 
1 1 1   16   14   14 o   63.108   2.7150   39.558   3.4078   43.713   5.1618   36.347   4.5372   66.013   3.9097   60.202   3.7683 5.811806 5.430083 
1 1 1   16   14   15 o  172.656   2.2914  299.867   7.8799  314.841   10.845  283.120   11.469  177.260   3.0590  168.052   3.4123 9.207840 4.582770 
1 1 1   16   14   16 o  135.327   1.9054  183.462   5.1554  183.545   7.1976  183.375   7.3877  135.362   2.6586  135.292   2.7303 0.6912231E-01 3.810873 
1 1 1   16   14   17 o  100.732   2.0295  101.645   4.0362  101.922   6.2303  101.446   5.2983  100.833   3.0894  100.631   2.6326 0.2021332 4.058919 
1 1 1   16   14   18 f   86.312   1.9005   74.770   3.2750   77.465   4.5542   71.883   4.7129   87.932   2.5897   84.692   2.7824 3.239960 3.801031 
1 1 1   16   14   19 o   87.171   2.1134   75.828   3.5933   74.622   4.5814   77.755   5.7922   86.298   2.6544   88.044   3.2894 -1.746170 4.226831 
1 1 1   16   14   20 o  173.711   2.1760  301.377   7.5393  319.829   11.179  285.984   10.211  178.559   3.1304  168.864   3.0234 9.694397 4.352021 
1 1 1   16   14   21 o   80.805   2.4126   65.523   3.8974   64.130   5.4197   67.016   5.6087   79.918   3.3908   81.692   3.4328 -1.774506 4.825115 
1 1 1   16   14   22 f   50.485   3.0282   25.097   3.0231   29.978   4.7136   21.687   3.9402   54.559   4.3197   46.410   4.2450 8.148781 6.056371 
1 1 1   16   14   23 o   45.656   3.1611   21.113   2.8516   21.583   3.7766   20.490   4.3493   46.284   4.0799   45.029   4.8295 1.254593 6.322148 
1 1 1   16   14   24 o   78.871   2.0504   62.688   3.2221   65.829   4.4435   59.204   4.6792   80.980   2.7436   76.762   3.0478 4.217499 4.100775 
1 1 1   16   14   25 o   18.187   4.8400   2.5227   2.4149   3.2779   3.4001   1.7539   3.4306   19.256   6.9163   17.118   6.7725 2.138767 9.679961 
1 1 1   16   14   26 o   66.810   2.2218   45.026   2.9561   44.185   4.3635   45.740   4.0190   66.208   3.2953   67.411   2.9810 -1.203323 4.443520 
1 1 1   16   14   27 o   57.680   2.2213   33.490   2.5536   37.623   3.7128   29.781   3.5177   61.064   3.0401   54.296   3.2394 6.768234 4.442541 
1 1 1   16   14   28 o   27.533   5.0374   9.5904   2.8211   2.6069   6.1486   11.453   3.1750   21.671   8.8827   33.395   4.7538 -11.72356 10.07472 
1 1 1   16   14   29 o   51.521   3.1670   27.215   2.8970   27.015   3.3906   27.753   5.5756   51.538   3.2894   51.504   5.4128 0.3464890E-01 6.333941 
1 1 1   16   14   30 o   49.437   2.6976   24.799   2.6163   23.533   3.3514   26.773   4.1863   47.952   3.4946   50.923   4.1105 -2.970947 5.395241 
1 1 1   16   14   31 o   16.784   4.8523   1.5824   2.5013   2.6482   4.1391   0.9693   3.1394   18.529   7.4047   15.038   6.2731 3.490979 9.704692 
1 1 1   16   14   32 o   20.553   5.3876   4.3468   2.8508   4.1306   4.9408   4.4546   3.4904   20.850   8.1630   20.256   7.0335 0.5939407 10.77518 
1 1 1   16   14   33 o   26.996   6.6722   0.0000   0.0000  ?   ?    8.6137   3.5865  ?   ?    26.996   6.6722      ?      ? 
1 1 1   16   14   34 o   28.375   6.4811   0.0000   0.0000  ?   ?    9.6014   3.5988  ?   ?    28.375   6.4811      ?      ? 
1 1 1   16   14   35 o   30.506   7.8603   0.0000   0.0000  ?   ?    12.315   4.8243  ?   ?    30.506   7.8603      ?      ? 
1 1 1   16   15    0 o  359.693   7.8735  1300.43   56.580  1300.43   56.580  ?   ?   359.693   7.8735  ?   ?  0.000000 0.000000 
1 1 1   16   15    1 o  144.126   2.2967  207.931   6.6164  206.452   9.1892  209.523   9.5344  143.596   3.1997  144.655   3.2956 -1.058884 4.593319 
1 1 1   16   15    2 o  136.827   2.2243  187.213   6.0800  182.892   8.3679  192.046   8.8493  135.159   3.0956  138.495   3.1948 -3.335999 4.448527 
1 1 1   16   15    3 o  117.746   2.0158  138.551   4.7246  141.107   7.0619  136.479   6.3568  118.723   2.9741  116.770   2.7219 1.952820 4.031677 
1 1 1   16   15    4 o  134.504   2.0871  181.044   5.5729  180.514   7.4365  181.725   8.4167  134.288   2.7689  134.719   3.1238 -0.4312897 4.174284 
1 1 1   16   15    5 o  134.349   2.3079  180.927   6.1946  171.891   8.7877  189.852   8.7334  131.006   3.3539  137.692   3.1713 -6.685837 4.615885 
1 1 1   16   15    6 o  156.373   2.5254  246.141   7.8494  257.938   10.689  232.330   11.565  160.478   3.3303  152.268   3.7974 8.210342 5.050862 
1 1 1   16   15    7 o  105.444   2.1589  110.699   4.3980  108.928   5.5230  113.770   7.2708  104.315   2.6472  106.572   3.4112 -2.257286 4.317892 
1 1 1   16   15    8 o   78.563   2.0850   61.742   3.2716   57.376   4.5546   66.395   4.7025   75.695   3.0085   81.432   2.8874 -5.736313 4.169919 
1 1 1   16   15    9 o  151.319   2.1381  230.144   6.4462  216.110   9.3398  242.910   8.9081  146.886   3.1793  155.752   2.8597 -8.866272 4.276164 
1 1 1   16   15   10 o  184.715   2.4111  341.712   8.8112  343.087   13.500  340.692   11.630  185.012   3.6483  184.419   3.1532 0.5930481 4.822119 
1 1 1   16   15   11 o  117.718   2.1403  138.395   5.0148  134.833   6.7314  142.836   7.5174  116.029   2.9007  119.407   3.1478 -3.377678 4.280544 
1 1 1   16   15   12 o   78.707   2.1372   61.566   3.2845   59.884   4.1853   64.264   5.2994   77.332   2.7061   80.082   3.3087 -2.750618 4.274391 
1 1 1   16   15   13 o  119.043   2.0884  140.895   4.9534  156.411   7.3870  128.218   6.6771  124.952   2.9559  113.133   2.9510 11.81985 4.176831 
1 1 1   16   15   14 o  142.942   2.1213  204.447   5.9799  206.349   9.2832  203.098   7.8180  143.487   3.2349  142.397   2.7451 1.089890 4.242661 
1 1 1   16   15   15 o  194.433   2.4949  379.567   9.6154  382.086   12.797  376.301   14.572  195.215   3.2776  193.652   3.7624 1.563843 4.989861 
1 1 1   16   15   16 o  155.565   2.1684  242.148   6.6701  239.728   8.7749  245.461   10.265  154.673   2.8366  156.457   3.2806 -1.784256 4.336870 
1 1 1   16   15   17 o  105.876   2.0980  107.790   4.2681  128.745   7.3482   97.121   5.2433  113.299   3.2428   98.452   2.6628 14.84689 4.196022 
1 1 1   16   15   18 o  163.557   2.0790  268.043   6.7992  274.527   9.7327  261.863   9.5025  165.488   2.9406  161.626   2.9397 3.862000 4.157987 
1 1 1   16   15   19 o   75.355   2.2832   56.167   3.4013   62.098   5.3168   52.057   4.4253   78.664   3.3794   72.046   3.0712 6.617966 4.566443 
1 1 1   16   15   20 o  131.682   1.9154  173.368   5.0370  183.419   7.3664  164.542   6.9030  135.255   2.7232  128.110   2.6942 7.145172 3.830702 
1 1 1   16   15   21 o  112.646   2.1916  126.888   4.9261  121.118   6.6954  133.698   7.2735  109.870   3.0470  115.421   3.1508 -5.551453 4.383137 
1 1 1   16   15   22 o  114.062   2.0188  130.969   4.5765  134.560   6.1864  126.629   6.8016  115.820   2.6707  112.305   3.0282 3.514732 4.037637 
1 1 1   16   15   23 o  155.766   2.0467  243.229   6.3699  251.837   9.2610  235.500   8.7755  158.372   2.9238  153.161   2.8648 5.210770 4.093383 
1 1 1   16   15   24 o   84.807   1.9770   72.460   3.3429   77.329   4.6654   67.322   4.7921   87.762   2.6580   81.852   2.9273 5.909592 3.954020 
1 1 1   16   15   25 o  127.390   2.1138  163.404   5.3827  165.503   7.5194  161.198   7.7088  128.246   2.9316  126.535   3.0461 1.710632 4.227682 
1 1 1   16   15   26 o   73.097   2.0942   53.695   3.0496   55.233   4.5441   52.434   4.1136   74.028   3.0692   72.166   2.8501 1.861328 4.188420 
1 1 1   16   15   27 o   74.745   2.1026   56.783   3.0905   54.120   4.7670   58.714   4.0590   73.153   3.2582   76.337   2.6586 -3.184387 4.205270 
1 1 1   16   15   28 o   64.745   1.9892   42.382   2.5754   41.393   3.6149   43.402   3.6702   63.975   2.8252   65.515   2.8011 -1.540077 3.978434 
1 1 1   16   15   29 o   39.484   3.0721   16.275   2.3951   18.033   3.2713   14.243   3.5163   41.928   3.9011   37.039   4.7467 4.888550 6.144118 
1 1 1   16   15   30 o   20.533   4.9195   3.7144   2.4111   7.1188   4.0699   1.8735   2.9928   24.992   7.5270   16.075   6.3365 8.916908 9.839012 
1 1 1   16   15   31 o   16.311   4.8755  -0.0717   2.8027   3.5965   4.4594  -2.4666   3.6033   19.919   7.7640   12.703   5.8993 7.215456 9.750961 
1 1 1   16   15   32 o   40.146   4.0473   18.581   2.9306   15.025   4.8085   20.682   3.6965   35.923   6.9405   44.370   4.1655 -8.447731 8.094582 
1 1 1   16   15   33 o   23.964   6.9582   0.0000   0.0000  ?   ?    6.8643   3.5311  ?   ?    23.964   6.9582      ?      ? 
1 1 1   16   15   34 o   15.152   6.5268   0.0000   0.0000  ?   ?    0.8389   3.5881  ?   ?    15.152   6.5268      ?      ? 
1 1 1   16   16    0 o  161.287   4.1482  261.373   13.124  259.494   17.061  264.098   20.540  160.665   5.3222  161.908   6.3643 0.000000 0.000000 
1 1 1   16   16    1 f   91.800   2.3542   84.666   4.2318   85.722   5.4730   83.097   6.6732   92.529   2.9575   91.071   3.6637 1.457802 4.708445 
1 1 1   16   16    2 o  199.633   2.7049  397.967   10.773  380.499   14.627  418.683   15.929  194.869   3.7529  204.397   3.8965 -9.527985 5.409894 
1 1 1   16   16    3 o  140.403   2.1836  196.884   6.1204  189.320   8.3541  205.647   8.9920  137.503   3.0378  143.303   3.1374 -5.800140 4.367112 
1 1 1   16   16    4 o  141.424   2.0946  200.430   5.8752  201.579   7.8315  198.951   8.8854  141.900   2.7595  140.948   3.1520 0.9519348 4.189289 
1 1 1   16   16    5 o  209.169   2.8446  438.449   11.895  442.346   17.110  434.802   16.548  210.062   4.0726  208.276   3.9726 1.786560 5.689241 
1 1 1   16   16    6 o   93.006   1.9708   85.299   3.5905   80.549   4.5789   92.882   5.7854   89.704   2.5522   96.309   3.0036 -6.604454 3.941503 
1 1 1   16   16    7 o  174.846   2.3245  306.043   8.0443  307.666   12.309  304.833   10.628  175.229   3.5124  174.464   3.0458 0.7653503 4.649075 
1 1 1   16   16    8 o  153.223   2.3009  229.605   6.9281  207.180   8.8550  264.998   11.125  143.821   3.0785  162.624   3.4203 -18.80374 4.601703 
1 1 1   16   16    9 o  141.939   1.9419  201.625   5.5094  198.679   7.6379  204.821   7.9547  140.861   2.7111  143.017   2.7811 -2.155884 3.883888 
1 1 1   16   16   10 o   38.137   3.5061   14.350   2.6128   13.471   3.3134   15.795   4.2486   36.635   4.5222   39.639   5.3592 -3.004089 7.012238 
1 1 1   16   16   11 o  161.991   2.6424  261.158   8.3263  254.947   10.549  271.424   13.562  159.502   3.3067  164.480   4.1226 -4.977661 5.284877 
1 1 1   16   16   12 o  108.732   2.1019  118.352   4.5691  121.865   6.5752  115.073   6.3538  110.291   2.9809  107.174   2.9642 3.116379 4.203834 
1 1 1   16   16   13 o  125.203   1.8762  156.923   4.6967  161.988   6.7209  152.087   6.5662  127.178   2.6423  123.229   2.6642 3.949524 3.752335 
1 1 1   16   16   14 o  142.835   2.1406  202.885   5.9751  211.817   9.6183  197.271   7.6248  145.344   3.3088  140.326   2.7168 5.017944 4.281253 
1 1 1   16   16   15 o  129.731   1.8799  168.487   4.8757  174.312   6.9977  162.990   6.7974  131.909   2.6525  127.552   2.6646 4.356895 3.759707 
1 1 1   16   16   16 o   69.020   2.4718   47.746   3.3952   41.524   4.7034   54.515   4.9060   64.319   3.6563   73.721   3.3274 -9.401634 4.943682 
1 1 1   16   16   17 o   95.825   1.9829   92.088   3.7968   90.395   5.4577   93.675   5.2854   94.966   2.8735   96.685   2.7333 -1.718399 3.965865 
1 1 1   16   16   18 o  121.494   1.8821  147.952   4.5718  151.958   6.4631  143.941   6.4680  123.144   2.6242  119.844   2.6985 3.299675 3.764099 
1 1 1   16   16   19 o  118.435   1.9078  140.170   4.5117  150.451   6.5956  131.128   6.1852  122.504   2.6920  114.366   2.7041 8.138290 3.815638 
1 1 1   16   16   20 o   40.885   3.8787   17.208   3.0218   18.019   3.7944   15.802   4.9965   42.298   4.4853   39.472   6.3291 2.825905 7.757309 
1 1 1   16   16   21 o   66.721   2.5232   44.052   3.3240   49.044   5.2259   40.659   4.3077   69.828   3.7419   63.613   3.3858 6.215099 5.046374 
1 1 1   16   16   22 o   64.589   2.5428   41.072   3.2232   46.507   5.1910   37.661   4.1118   67.968   3.8187   61.210   3.3588 6.758286 5.085632 
1 1 1   16   16   23 o   98.301   1.8629   96.826   3.6593  102.225   5.2949   91.889   5.0629  100.922   2.6233   95.681   2.6457 5.240738 3.725762 
1 1 1   16   16   24 o   18.309   4.7998   2.4301   2.4229   0.7259   3.3497   4.3000   3.5088   15.659   6.5025   20.959   7.0619 -5.300693 9.599633 
1 1 1   16   16   25 o   52.557   2.5408   27.934   2.6624   28.485   3.6456   27.304   3.8973   53.136   3.4304   51.978   3.7490 1.157776 5.081593 
1 1 1   16   16   26 o   46.965   2.7073   22.248   2.5341   23.999   3.7818   20.820   3.4139   48.623   3.8890   45.308   3.7674 3.314095 5.414513 
1 1 1   16   16   27 o   33.828   3.4368   11.784   2.3152   13.200   3.3123   10.431   3.2375   35.864   4.6179   31.793   5.0914 4.070412 6.873673 
1 1 1   16   16   28 o   30.758   4.1598   10.636   2.4204   12.549   3.1626   7.9305   3.7606   34.859   4.5363   26.656   6.9740 8.203234 8.319503 
1 1 1   16   16   29 o   35.496   4.1135   13.525   2.8467   15.185   4.1526   12.053   3.9101   37.885   5.4805   33.106   6.1359 4.779785 8.227097 
1 1 1   16   16   30 o   36.185   3.8193   14.377   2.4999   13.371   4.3017   14.890   3.0718   34.501   6.4730   37.870   4.0558 -3.369022 7.638639 
1 1 1   16   16   31 o   28.745   5.1048   10.009   2.8616   8.4111   4.9465   10.812   3.5082   26.360   8.3674   31.130   5.8500 -4.769909 10.20960 
1 1 1   16   16   32 o   22.391   5.7759   3.3904   3.0453   11.670   6.4202   0.9868   3.4591   29.458   9.5512   15.324   6.4977 14.13415 11.55186 
1 1 1   16   16   33 o   21.115   7.0666   0.0000   0.0000  ?   ?    5.3101   3.5135  ?   ?    21.115   7.0666      ?      ? 
1 1 1   16   16   34 o   50.094   3.9322   0.0000   0.0000  ?   ?    26.778   3.9396  ?   ?    50.094   3.9322      ?      ? 
1 1 1   16   17    0 o  203.164   4.1018  417.741   15.840  424.649   19.697  405.099   26.646  205.723   4.7931  200.604   6.6576 0.000000 0.000000 
1 1 1   16   17    1 o  191.890   2.5113  369.303   9.5340  371.532   12.613  366.331   14.563  192.594   3.2744  191.186   3.8086 1.408005 5.022651 
1 1 1   16   17    2 o   58.133   2.3760   33.975   2.7477   35.228   3.7403   32.506   4.0498   59.308   3.1533   56.958   3.5551 2.349754 4.752047 
1 1 1   16   17    3 o  135.291   2.0389  183.360   5.4811  182.545   8.2251  184.012   7.3512  135.010   3.0461  135.572   2.7112 -0.5617981 4.077871 
1 1 1   16   17    4 o  107.764   2.1771  116.496   4.6555  117.850   6.2270  114.781   7.0100  108.486   2.8700  107.043   3.2744 1.443481 4.354125 
1 1 1   16   17    5 o  152.470   2.4046  232.928   7.3324  230.607   10.365  235.252   10.374  151.709   3.4162  153.232   3.3850 -1.522858 4.809262 
1 1 1   16   17    6 o  109.871   1.8487  120.838   4.0580  120.360   5.6061  121.363   5.8816  109.646   2.5564  110.096   2.6711 -0.4501419 3.697312 
1 1 1   16   17    7 o  165.107   2.0996  272.968   6.9320  276.373   9.9157  269.713   9.6947  166.112   2.9847  164.101   2.9539 2.010986 4.199245 
1 1 1   16   17    8 o  180.197   2.2000  325.140   7.9267  331.443   11.371  319.183   11.055  181.894   3.1258  178.501   3.0967 3.393036 4.400073 
1 1 1   16   17    9 o   94.520   1.9414   89.607   3.6590   81.246   5.1569   98.082   5.1923   90.067   2.8628   98.972   2.6231 -8.904900 3.882859 
1 1 1   16   17   10 o   99.163   2.1260   98.177   4.1102  100.002   6.6235   97.035   5.2415   99.890   3.3154   98.436   2.6624 1.454231 4.252074 
1 1 1   16   17   11 o   88.019   2.3578   78.944   3.8836   81.474   4.7631   73.924   6.7077   90.197   2.6404   85.841   3.9070 4.355667 4.715556 
1 1 1   16   17   12 o   91.550   2.0095   84.060   3.6728   82.178   5.3213   85.772   5.0756   90.564   2.9379   92.535   2.7425 -1.970642 4.019037 
1 1 1   16   17   13 o  136.639   2.1217  187.208   5.7409  186.511   8.7468  187.735   7.6092  136.394   3.2064  136.885   2.7794 -0.4903870 4.243397 
1 1 1   16   17   14 o  137.310   3.0772   0.0000   0.0000  ?   ?   188.999   8.4507  ?   ?   137.310   3.0772      ?      ? 
1 1 1   16   17   15 o   54.864   2.8362   31.232   3.0101   36.578   4.0307   24.490   4.5262   60.386   3.3374   49.342   4.5866 11.04358 5.672316 
1 1 1   16   17   16 o  123.597   1.9997  153.263   4.9288  150.935   7.2221  155.292   6.7434  122.707   2.9428  124.488   2.7084 -1.781456 3.999492 
1 1 1   16   17   17 o  124.391   2.0226  154.989   4.9623  154.387   6.4937  155.833   7.6932  124.126   2.6158  124.656   3.0858 -0.5300674 4.045272 
1 1 1   16   17   18 o  126.319   2.3423  165.303   5.6756  182.621   7.3178  139.158   8.9913  134.967   2.7110  117.671   3.8205 17.29639 4.684631 
1 1 1   16   17   19 o  129.157   1.9331  167.218   4.9924  171.846   7.1146  162.728   7.0074  130.919   2.7171  127.395   2.7503 3.524681 3.866130 
1 1 1   16   17   20 o  151.936   2.5142  236.876   7.3133  250.656   9.2622  214.062   11.918  158.050   2.9301  145.822   4.0865 12.22789 5.028446 
1 1 1   16   17   21 o  173.579   2.7875  304.255   9.5876  309.872   12.790  297.050   14.486  175.502   3.6438  171.656   4.2195 3.845367 5.575014 
1 1 1   16   17   22 o   55.092   2.4328   29.398   2.6173   22.100   3.3801   40.326   4.1360   46.854   3.6070   63.330   3.2655 -16.47517 4.865591 
1 1 1   16   17   23 o  108.501   1.8427  117.937   3.9936  125.231   5.8217  111.454   5.4885  111.661   2.6069  105.341   2.6051 6.320732 3.685419 
1 1 1   16   17   24 o   54.926   2.4147   30.487   2.6384   26.649   3.7023   34.447   3.7609   51.380   3.6029   58.472   3.2160 -7.091824 4.829430 
1 1 1   16   17   25 o   19.021   5.0074   3.0088   2.4969   3.0212   3.1546   2.9880   4.0857   18.433   6.6578   19.609   7.4813 -1.175350 10.01483 
1 1 1   16   17   26 o   47.786   2.6896   23.099   2.5605   26.170   3.7491   20.413   3.5054   50.772   3.6920   44.800   3.9122 5.972214 5.379269 
1 1 1   16   17   27 o   63.439   2.0789   40.842   2.6319   42.349   3.6496   39.208   3.7992   64.693   2.8207   62.185   3.0548 2.507927 4.157854 
1 1 1   16   17   28 o   25.995   4.8153   6.8476   2.4653   10.513   4.2726   5.0184   3.0185   30.553   7.1179   21.438   6.4873 9.114325 9.630646 
1 1 1   16   17   29 f   32.737   3.9633   10.739   2.3754   14.023   4.3582   9.3519   2.8333   35.575   6.3545   29.899   4.7381 5.675829 7.926539 
1 1 1   16   17   30 o   23.690   5.0827   6.6393   2.5600   5.1349   4.7725   7.2470   3.0333   22.044   8.1625   25.336   6.0590 -3.291679 10.16547 
1 1 1   16   17   31 o   32.417   4.8580   11.819   2.9036   13.771   5.1048   10.885   3.5304   33.768   7.7230   31.066   5.8955 2.701982 9.716051 
1 1 1   16   17   32 o   36.002   5.4531   13.835   3.4281   21.032   6.9062   11.482   3.9489   40.629   8.7493   31.374   6.5111 9.255104 10.90614 
1 1 1   16   17   33 o   22.132   7.0656   0.0000   0.0000  ?   ?    5.9781   3.5234  ?   ?    22.132   7.0656      ?      ? 
1 1 1   16   18    0 o  142.471   3.6265  200.307   9.4928  214.284   17.432  194.415   11.318  145.789   6.0004  139.154   4.0745 0.000000 0.000000 
1 1 1   16   18    1 o   43.322   3.6270   19.566   2.8942   20.865   3.5389   16.941   5.0296   45.618   3.8788   41.025   6.1299 4.593121 7.253987 
1 1 1   16   18    2 o  253.503   3.1016  643.120   15.502  634.926   20.225  654.789   24.135  251.620   4.0189  255.387   4.7253 -3.767136 6.203180 
1 1 1   16   18    3 o  133.050   2.3132  177.077   6.1369  158.630   8.5028  197.135   8.8664  125.820   3.3789  140.280   3.1602 -14.45958 4.626489 
1 1 1   16   18    4 o  100.885   1.8373  101.872   3.7059  100.804   5.1648  103.006   5.3206  100.341   2.5736  101.429   2.6228 -1.087677 3.674623 
1 1 1   16   18    5 o  132.519   1.8890  175.702   5.0028  172.437   6.9192  179.279   7.2418  131.232   2.6363  133.806   2.7061 -2.573685 3.777939 
1 1 1   16   18    6 f  196.975   2.5557  390.311   9.9740  378.162   15.045  399.836   13.322  194.195   3.8738  199.754   3.3346 -5.558929 5.111326 
1 1 1   16   18    7 o  152.459   2.4047  231.690   6.9480  236.887   11.973  229.051   8.5313  153.689   3.8954  151.230   2.8206 2.459473 4.809355 
1 1 1   16   18    8 o  189.568   2.4420  360.278   9.1868  359.781   13.876  360.665   12.258  189.423   3.6628  189.712   3.2306 -0.2896118 4.883947 
1 1 1   16   18    9 o  142.336   2.1434  202.485   6.0068  205.800   9.3920  200.190   7.8139  143.296   3.2771  141.375   2.7635 1.920670 4.286801 
1 1 1   16   18   10 o  142.398   2.2045  203.162   6.2767  204.800   8.9925  201.606   8.7650  142.955   3.1452  141.841   3.0897 1.113953 4.408958 
1 1 1   16   18   11 o   66.699   2.4079   44.432   3.0923   43.958   3.8704   45.268   5.1422   66.233   2.9218   67.164   3.8281 -0.9307556 4.815710 
1 1 1   16   18   12 o  123.726   2.0200  153.928   4.9677  148.094   7.3681  158.790   6.7264  121.553   3.0308  125.898   2.6714 -4.345558 4.040074 
1 1 1   16   18   13 f   79.888   2.0036   63.574   3.1910   59.174   4.3078   68.926   4.7502   76.845   2.8029   82.932   2.8639 -6.086998 4.007292 
1 1 1   16   18   14 o   67.238   3.1551   43.958   3.7480   48.695   7.4434   42.349   4.3380   69.502   5.3548   64.975   3.3382 4.527069 6.310168 
1 1 1   16   18   15 o  145.928   2.2938  210.547   6.4245  224.218   10.871  203.209   7.9640  149.461   3.6368  142.395   2.7965 7.066269 4.587638 
1 1 1   16   18   16 o   31.300   4.4562   10.278   2.6803   10.418   3.6013   10.104   4.0132   31.610   5.9155   30.990   6.6661 0.6195221 8.912364 
1 1 1   16   18   17 o   38.216   3.6370   14.138   2.7139   10.735   3.4865   19.370   4.3232   32.604   5.3467   43.829   4.9319 -11.22486 7.273966 
1 1 1   16   18   18 o   51.171   3.0959   27.683   2.9710   31.117   3.7619   21.991   4.8433   55.670   3.3787   46.673   5.1886 8.997066 6.191706 
1 1 1   16   18   19 o   62.928   2.5948   41.167   3.1136   45.252   3.9778   34.705   5.0031   67.154   2.9617   58.701   4.2615 8.452438 5.189567 
1 1 1   16   18   20 o   97.946   2.3977   94.798   4.2817   92.537   5.0700  100.422   7.9953   96.045   2.6394   99.848   4.0037 -3.803947 4.795428 
1 1 1   16   18   21 o  128.192   2.1126  164.729   5.3344  166.982   8.3232  163.159   6.9493  128.886   3.2289  127.497   2.7253 1.389053 4.225271 
1 1 1   16   18   22 o   63.767   2.2008   41.038   2.7941   45.253   3.9366   36.760   3.9664   67.098   2.9335   60.436   3.2815 6.662048 4.401549 
1 1 1   16   18   23 o   65.550   2.5883   43.067   3.1935   44.340   5.5847   42.448   3.8927   66.159   4.2206   64.940   2.9972 1.219749 5.176551 
1 1 1   16   18   24 o   38.881   3.0724   15.362   2.3865   15.488   3.3063   15.225   3.4480   39.062   4.2321   38.699   4.4550 0.3637924 6.144738 
1 1 1   16   18   25 o   44.386   2.8926   20.111   2.5247   20.406   3.2985   19.693   3.9230   44.854   3.6769   43.917   4.4664 0.9372368 5.785171 
1 1 1   16   18   26 o   37.414   3.2801   14.377   2.4392   14.131   3.2612   14.689   3.6747   37.106   4.3944   37.721   4.8709 -0.6145630 6.560253 
1 1 1   16   18   27 o   36.784   4.9662   14.021   2.7854   16.277   6.6341   13.538   3.0690   37.301   8.9860   36.267   4.2312 1.034004 9.932331 
1 1 1   16   18   28 o   61.223   2.6435   38.316   3.1932   39.660   4.9726   37.373   4.1656   62.010   4.0095   60.436   3.4462 1.573540 5.287036 
1 1 1   16   18   29 o   37.922   3.5317   14.765   2.5572   16.853   4.4243   13.717   3.1338   39.606   5.5854   36.238   4.3239 3.368034 7.063469 
1 1 1   16   18   30 o   25.575   5.5394   7.5615   3.3186   4.0113   4.6260   11.326   4.7635   20.424   7.9186   30.725   7.7482 -10.30036 11.07876 
1 1 1   16   18   31 o   31.850   4.8115   12.896   2.8560   8.8633   4.9992   14.850   3.4797   26.449   8.4135   37.250   4.6707 -10.80150 9.623021 
1 1 1   16   18   32 f   35.030   5.1843   12.800   2.9892   19.465   6.7271   11.160   3.3367   38.253   8.9440   31.806   5.2453 6.446356 10.36862 
1 1 1   16   18   33 o   26.316   6.5950   0.0000   0.0000  ?   ?    8.5186   3.4673  ?   ?    26.316   6.5950      ?      ? 
1 1 1   16   19    0 o  160.522   2.9382  258.677   9.4147  267.408   13.313  249.942   13.316  163.248   4.0831  157.796   4.2261 0.000000 0.000000 
1 1 1   16   19    1 o  179.199   2.3672  321.663   8.3946  322.670   12.847  320.912   11.089  179.417   3.5802  178.981   3.0979 0.4361115 4.734449 
1 1 1   16   19    2 o  164.866   2.2479  272.646   7.3434  274.771   9.7652  269.881   11.140  165.628   2.9479  164.104   3.3943 1.523682 4.495757 
1 1 1   16   19    3 o  144.055   2.6620  204.513   7.2466  218.842   12.693  197.585   8.8264  147.675   4.2976  140.434   3.1426 7.241608 5.323987 
1 1 1   16   19    4 o   78.432   2.3753   61.034   3.5514   63.668   6.0737   59.666   4.3777   79.680   3.8113   77.184   2.8359 2.496300 4.750617 
1 1 1   16   19    5 o  118.132   1.9481  138.946   4.5797  120.719   6.2416  160.203   6.7405  109.783   2.8427  126.481   2.6646 -16.69788 3.896294 
1 1 1   16   19    6 f  132.440   2.6298  176.711   6.6169  173.304   11.226  178.524   8.1909  131.397   4.2719  133.483   3.0681 -2.086136 5.259539 
1 1 1   16   19    7 o   68.668   2.2131   47.385   3.0300   44.952   4.3868   49.605   4.1901   66.971   3.2751   70.365   2.9774 -3.394348 4.426232 
1 1 1   16   19    8 o  112.517   2.0189  126.394   4.4857  129.498   6.9541  124.182   5.8703  113.681   3.0586  111.353   2.6359 2.328400 4.037720 
1 1 1   16   19    9 o  160.991   2.3705  259.923   7.6300  257.517   10.904  262.232   10.680  160.254   3.4021  161.727   3.3020 -1.473099 4.741003 
1 1 1   16   19   10 o   91.424   1.9217   83.568   3.5043   92.638   5.0727   75.289   4.8467   96.165   2.6375   86.684   2.7956 9.480309 3.843415 
1 1 1   16   19   11 o  130.710   2.1706  171.467   5.6650  175.464   7.8454  167.112   8.1885  132.314   2.9647  129.105   3.1713 3.208542 4.341228 
1 1 1   16   19   12 o  177.299   2.5632  318.518   8.8456  301.648   14.041  329.620   11.390  173.290   4.0513  181.308   3.1411 -8.018921 5.126335 
1 1 1   16   19   13 o  166.853   2.1313  279.091   7.1119  280.569   10.128  277.653   9.9891  167.287   3.0271  166.419   3.0012 0.8679810 4.262691 
1 1 1   16   19   14 o  120.731   2.3065  147.169   5.3285  142.817   8.8763  149.621   6.6626  119.271   3.7210  122.191   2.7263 -2.919281 4.612905 
1 1 1   16   19   15 o   54.478   3.0932   29.562   3.3216   31.524   5.2240   28.230   4.3036   55.959   4.6677   52.997   4.0602 2.961124 6.186483 
1 1 1   16   19   16 o   73.450   2.1531   54.354   3.1383   56.209   4.2270   52.077   4.6847   74.869   2.8230   72.031   3.2518 2.837143 4.306221 
1 1 1   16   19   17 o   91.133   1.9825   83.609   3.5955   87.336   4.9163   79.324   5.2717   93.339   2.6336   88.926   2.9641 4.412994 3.965054 
1 1 1   16   19   18 o   59.366   2.8136   36.967   3.1323   40.569   3.9293   30.689   5.1877   63.575   3.0903   55.158   4.7026 8.416904 5.627155 
1 1 1   16   19   19 o   99.370   1.8634   99.159   3.6993  102.273   5.1683   95.887   5.2971  100.980   2.5591   97.760   2.7093 3.220718 3.726789 
1 1 1   16   19   20 o   37.834   3.4893   14.669   2.6058   16.356   3.5609   12.724   3.8234   40.249   4.4236   35.418   5.3975 4.831093 6.978598 
1 1 1   16   19   21 o   59.079   2.6437   34.969   3.1117   37.608   4.6572   32.841   4.1823   61.071   3.8129   57.087   3.6631 3.984009 5.287394 
1 1 1   16   19   22 o   30.058   4.1954   9.6898   2.4418   11.419   3.3016   7.6022   3.6278   33.495   4.9284   26.620   6.7909 6.875259 8.390808 
1 1 1   16   19   23 o   40.358   3.1485   16.492   2.4706   16.324   3.1392   16.764   4.0048   40.162   3.9083   40.555   4.9374 -0.3936424 6.297008 
1 1 1   16   19   24 o   19.917   4.7301   3.7861   2.2482   2.6389   3.0226   5.2064   3.3633   17.610   6.5008   22.225   6.8728 -4.615234 9.460267 
1 1 1   16   19   25 o   67.972   2.1410   47.663   2.7272   43.950   4.6706   49.584   3.3594   65.778   3.5503   70.165   2.3939 -4.386894 4.281981 
1 1 1   16   19   26 o   47.505   2.9004   24.324   2.4918   20.232   4.3959   26.262   3.0248   44.120   4.9817   50.891   2.9718 -6.771057 5.800789 
1 1 1   16   19   27 o   21.617   5.4591   4.8180   2.6426   2.9233   6.2587   5.2291   2.9152   21.472   8.9007   21.763   6.3233 -0.2910957 10.91816 
1 1 1   16   19   28 o   32.181   4.4686   10.888   2.7927   16.832   4.4338   6.9788   3.5956   39.668   5.5887   24.694   6.9741 14.97385 8.937101 
1 1 1   16   19   29 o   23.805   5.1984   6.1778   2.5222   7.6880   4.7544   5.5863   2.9754   25.432   8.2166   22.179   6.3702 3.253107 10.39674 
1 1 1   16   19   30 o   41.833   4.4240   19.483   3.5401   25.179   5.2992   14.893   4.7573   47.991   5.5211   35.676   6.9141 12.31451 8.847983 
1 1 1   16   19   31 o   54.227   3.0746   28.436   3.1091   39.551   5.8183   23.994   3.6783   60.625   4.7985   47.829   3.8452 12.79604 6.149128 
1 1 1   16   19   32 o   13.546   6.0448   0.0000   0.0000  ?   ?   -0.3814   3.3454  ?   ?    13.546   6.0448      ?      ? 
1 1 1   16   20    0 o  181.456   4.2487  329.120   15.226  315.319   19.977  348.251   23.519  177.008   5.6556  185.904   6.3418 0.000000 0.000000 
1 1 1   16   20    1 o  237.688   2.9419  564.327   13.761  581.695   21.618  552.498   17.842  240.677   4.4912  234.699   3.8011 5.978210 5.883776 
1 1 1   16   20    2 o  112.836   2.1426  127.297   4.8298  133.487   7.0344  121.776   6.6432  115.424   3.0472  110.247   3.0129 5.176880 4.285167 
1 1 1   16   20    3 o   63.716   2.2949   40.660   2.9196   41.145   4.2645   40.232   4.0054   64.069   3.3281   63.362   3.1607 0.7070084 4.589799 
1 1 1   16   20    4 o   90.644   1.8877   82.176   3.4197   79.193   4.7300   85.442   4.9498   88.923   2.6596   92.364   2.6795 -3.440567 3.775334 
1 1 1   16   20    5 o   76.379   1.9673   58.428   3.0047   58.011   4.2053   58.864   4.2948   76.101   2.7629   76.657   2.8013 -0.5555878 3.934633 
1 1 1   16   20    6 o   89.881   2.2418   80.316   3.8783   83.369   6.4831   78.614   4.8399   91.174   3.5553   88.588   2.7317 2.585754 4.483562 
1 1 1   16   20    7 o   80.499   1.9137   64.540   3.0721   59.259   4.1665   70.832   4.5477   76.911   2.7087   84.087   2.7042 -7.175842 3.827468 
1 1 1   16   20    8 o  135.051   2.6248  176.731   6.4617  198.303   12.227  168.370   7.6116  140.485   4.3516  129.617   2.9362 10.86823 5.249515 
1 1 1   16   20    9 f  135.735   2.6626  181.362   6.6585  194.004   12.237  176.045   7.9362  138.941   4.4037  132.530   2.9941 6.410828 5.325191 
1 1 1   16   20   10 o  104.677   1.8843  109.767   3.9428  114.743   5.6172  104.934   5.5357  107.018   2.6244  102.336   2.7047 4.682152 3.768682 
1 1 1   16   20   11 o  143.016   2.1680  206.143   6.1665  219.137   8.4687  191.476   8.9969  147.862   2.8637  138.169   3.2558 9.693253 4.335988 
1 1 1   16   20   12 o  115.714   1.9142  134.130   4.4272  140.814   6.3209  127.693   6.2028  118.547   2.6660  112.882   2.7475 5.665009 3.828331 
1 1 1   16   20   13 o  131.764   2.0431  174.123   5.3683  172.918   7.8856  175.164   7.3288  131.326   3.0023  132.201   2.7718 -0.8758240 4.086185 
1 1 1   16   20   14 o  111.248   2.1357  124.798   4.7057  118.784   7.0699  129.581   6.3051  108.803   3.2490  113.693   2.7729 -4.890205 4.271375 
1 1 1   16   20   15 o  147.904   2.1628  220.174   6.3767  203.090   9.1217  236.502   8.9177  142.251   3.2062  153.557   2.9037 -11.30629 4.325665 
1 1 1   16   20   16 o  179.475   2.7427  321.267   9.2247  331.176   16.284  316.584   11.194  181.335   4.4899  177.615   3.1512 3.719589 5.485409 
1 1 1   16   20   17 o   80.506   2.0635   64.607   3.2987   61.691   4.3704   68.468   5.0287   78.421   2.7865   82.591   3.0444 -4.170364 4.127052 
1 1 1   16   20   18 o   85.222   2.2431   72.719   3.6176   72.221   4.4407   73.704   6.2378   84.851   2.6168   85.593   3.6439 -0.7425156 4.486118 
1 1 1   16   20   19 o   92.869   2.9555   88.760   4.3315   89.921   4.8401   84.089   9.7070   94.674   2.5562   91.064   5.3298 3.610085 5.911068 
1 1 1   16   20   20 f   45.460   3.0238   20.867   2.7141   20.795   3.5632   20.968   4.1890   45.403   3.9240   45.517   4.6016 -0.1141663 6.047521 
1 1 1   16   20   21 o   54.980   2.3517   29.244   2.5236   25.121   3.1729   36.344   4.1634   49.937   3.1769   60.022   3.4682 -10.08529 4.703309 
1 1 1   16   20   22 o   55.495   2.4330   31.042   2.6985   29.486   3.7509   32.711   3.8850   54.051   3.4698   56.939   3.4115 -2.888222 4.865997 
1 1 1   16   20   23 o   17.755   4.7408   2.5037   2.2934   2.4143   3.1085   2.6105   3.3972   17.398   6.5583   18.111   6.8476 -0.7130222 9.481631 
1 1 1   16   20   24 o   75.012   2.2290   56.440   3.2580   59.077   5.2873   54.826   4.1367   76.322   3.4638   73.702   2.8064 2.620186 4.457990 
1 1 1   16   20   25 o   31.271   4.5815   12.238   2.4476   7.2661   4.8725   13.916   2.8307   25.654   8.3209   36.889   3.8369 -11.23459 9.162942 
1 1 1   16   20   26 o   31.618   4.1889   9.5496   2.4702   15.353   4.4774   7.0105   2.9616   38.018   5.8885   25.217   5.9593 12.80098 8.377848 
1 1 1   16   20   27 o   56.363   3.5797   35.382   3.1985   30.009   6.8276   36.892   3.6203   52.545   6.4969   60.181   3.0079 -7.635693 7.159348 
1 1 1   16   20   28 o   28.017   4.9244   8.7445   2.7242   11.401   4.3276   7.0006   3.5060   31.394   7.0635   24.640   6.8633 6.753754 9.848800 
1 1 1   16   20   29 o   25.242   4.9364   8.3745   2.6834   2.6493   5.9559   9.8326   3.0057   20.168   8.5378   30.315   4.9575 -10.14608 9.872749 
1 1 1   16   20   30 o   17.249   5.1059   1.5651   2.6717   3.4519   5.1249   0.8610   3.1308   19.873   8.1216   14.624   6.1904 5.249134 10.21181 
1 1 1   16   20   31 o   29.772   5.1578   9.9975   2.8100   13.964   5.3629   8.4964   3.2991   32.796   8.1917   26.748   6.2696 6.047878 10.31562 
1 1 1   16   20   32 o   13.069   5.9251   0.0000   0.0000  ?   ?   -0.6635   3.3371  ?   ?    13.069   5.9251      ?      ? 
1 1 1   16   21    0 o   82.902   2.9873   71.798   4.6328   77.523   5.8051   61.754   7.6884   87.803   3.3160   78.001   4.9698 0.000000 0.000000 
1 1 1   16   21    1 o   37.262   3.3311   13.946   2.4738   13.822   3.3543   14.094   3.6631   37.089   4.5221   37.436   4.8924 -0.3475838 6.662208 
1 1 1   16   21    2 o   46.592   2.7082   21.462   2.5048   18.898   3.3140   24.878   3.8253   43.396   3.8184   49.789   3.8415 -6.393379 5.416368 
1 1 1   16   21    3 o  139.405   2.0856  193.226   5.7192  186.711   7.3884  202.965   9.0339  136.520   2.7060  142.290   3.1745 -5.770309 4.171299 
1 1 1   16   21    4 o  131.503   1.9048  173.212   5.0093  176.662   7.1348  169.857   7.0347  132.795   2.6864  130.210   2.7013 2.584137 3.809675 
1 1 1   16   21    5 o  181.880   2.4443  332.593   8.7811  326.635   13.460  337.008   11.586  180.414   3.7304  183.347   3.1596 -2.933044 4.888659 
1 1 1   16   21    6 o   85.633   2.6047   73.578   4.4549   68.531   6.2426   78.816   6.3594   82.634   3.7773   88.633   3.5875 -5.999275 5.209430 
1 1 1   16   21    7 o   84.102   2.6766   70.864   4.5022   70.864   4.5022  ?   ?    84.102   2.6766  ?   ?       ?      ? 
1 1 1   16   21    8 o  104.355   2.3408  111.030   4.6073  114.935   5.6989  103.661   7.8281  107.103   2.6605  101.606   3.8522 5.497223 4.681601 
1 1 1   16   21    9 o   48.329   2.7723   23.787   2.6405   27.367   3.6480   19.847   3.8270   52.224   3.4926   44.434   4.3064 7.790035 5.544686 
1 1 1   16   21   10 o   59.129   2.4844   35.753   2.8788   42.205   3.9721   28.614   4.1782   64.880   3.0611   53.378   3.9138 11.50217 4.968718 
1 1 1   16   21   11 o  139.646   2.2609  193.766   6.2849  219.308   9.4125  173.215   8.4429  147.875   3.1826  131.416   3.2123 16.45909 4.521872 
1 1 1   16   21   12 o   77.364   2.1829   59.744   3.3662   56.761   4.5393   63.387   5.0175   75.234   3.0168   79.494   3.1559 -4.259575 4.365872 
1 1 1   16   21   13 o   86.316   2.0912   74.964   3.5982   80.408   5.0290   69.254   5.1504   89.550   2.8079   83.083   3.0996 6.466927 4.182320 
1 1 1   16   21   14 o   98.498   2.3734   99.335   4.5279   88.838   7.1509  106.361   5.8501   94.013   3.8032  102.984   2.8403 -8.971504 4.746740 
1 1 1   16   21   15 o   60.775   2.7866   37.031   3.3818   39.718   4.9383   34.658   4.6407   62.846   3.9289   58.704   3.9527 4.141968 5.573123 
1 1 1   16   21   16 o   95.651   1.9275   90.626   3.6454   84.666   4.7487   99.178   5.6881   91.885   2.5841   99.417   2.8607 -7.532219 3.855016 
1 1 1   16   21   17 o  130.237   2.1839  170.450   5.6295  169.689   8.5919  171.023   7.4519  129.941   3.3061  130.533   2.8544 -0.5922699 4.367816 
1 1 1   16   21   18 o   92.330   2.1699   87.957   3.8994  102.968   5.2774   69.908   5.7870  101.301   2.6048   83.359   3.4711 17.94146 4.339800 
1 1 1   16   21   19 o   67.140   2.5903   46.363   3.2021   47.947   3.8775   42.968   5.6779   69.087   2.8063   65.193   4.3547 3.893730 5.180575 
1 1 1   16   21   20 o   49.009   2.8625   23.649   2.7593   20.856   3.5317   28.024   4.4206   45.418   3.8880   52.599   4.2021 -7.181450 5.724923 
1 1 1   16   21   21 o  124.460   1.9742  155.661   4.9022  158.087   7.2131  153.579   6.6827  125.337   2.8775  123.582   2.7037 1.754845 3.948425 
1 1 1   16   21   22 o   45.966   3.1100   21.193   2.5514   22.289   4.9172   20.790   2.9846   46.578   5.2785   45.355   3.2903 1.223011 6.220031 
1 1 1   16   21   23 o   33.073   3.9959   10.642   2.3973   13.939   4.4819   9.3206   2.8374   35.998   6.4596   30.148   4.7057 5.849836 7.991823 
1 1 1   16   21   24 o  110.852   2.1992  123.603   4.8323  132.353   7.4375  117.212   6.3568  114.141   3.2580  107.563   2.9549 6.577660 4.398442 
1 1 1   16   21   25 o   42.775   3.3601   17.527   2.4559   21.992   5.2452   16.274   2.7794   45.621   5.7486   39.928   3.4804 5.692738 6.720117 
1 1 1   16   21   26 o   19.097   4.6532   3.6748   2.4286  -1.0390   4.3948   5.7470   2.9138   15.468   6.9149   22.725   6.2284 -7.257069 9.306355 
1 1 1   16   21   27 o   19.506   4.6791   3.9520   2.5551  -1.7958   4.6359   6.4597   3.0621   15.158   6.9042   23.855   6.3171 -8.697766 9.358117 
1 1 1   16   21   28 o   38.582   3.7923   14.809   2.7809   20.299   4.9740   12.313   3.3540   43.169   5.7611   33.995   4.9331 9.173466 7.584547 
1 1 1   16   21   29 o   39.046   4.2613   18.880   2.6815   13.519   5.0651   20.967   3.1608   33.186   7.7619   44.905   3.5194 -11.71924 8.522534 
1 1 1   16   21   30 o   22.354   5.3142   6.1248   2.7428   5.3098   4.9931   6.4771   3.2824   21.503   8.2511   23.204   6.6993 -1.700832 10.62834 
1 1 1   16   21   31 f   22.124   6.1807   5.5969   3.3072   5.5889   9.0868   5.5981   3.5507   22.907   10.116   21.340   7.1039 1.567476 12.36130 
1 1 1   16   22    0 f  123.658   2.9608  153.410   7.2950  144.390   10.046  163.473   10.611  119.806   4.2039  127.510   4.1705 0.000000 0.000000 
1 1 1   16   22    1 o  135.969   2.1932  185.297   5.9633  183.251   8.3460  187.431   8.5235  135.204   3.0865  136.733   3.1168 -1.529846 4.386439 
1 1 1   16   22    2 o   75.955   2.0594   57.820   3.1277   57.821   4.4737   57.818   4.3744   75.954   2.9450   75.956   2.8796 -0.2014160E-02 4.118862 
1 1 1   16   22    3 o  126.960   2.6417  150.827   5.9253  139.714   6.8087  185.510   12.029  118.071   2.8833  135.849   4.4273 -17.77810 5.283395 
1 1 1   16   22    4 o  152.201   2.8956  219.291   8.3049  195.721   9.9636  272.941   15.032  139.659   3.5671  164.743   4.5623 -25.08440 5.791283 
1 1 1   16   22    5 o  118.787   2.5858  142.953   6.0109  148.624   7.8267  134.797   9.3855  121.736   3.2146  115.838   4.0511 5.898857 5.171596 
1 1 1   16   22    6 o  180.635   4.7853  328.392   17.288  328.392   17.288  ?   ?   180.635   4.7853  ?   ?       ?      ? 
1 1 1   16   22    7 o  108.742   2.1969  117.777   4.6079  115.643   5.7710  121.531   7.6535  107.429   2.6860  110.055   3.4772 -2.625870 4.393742 
1 1 1   16   22    8 o  147.554   2.7649  213.189   7.5544  233.082   13.823  204.717   9.0206  152.229   4.5403  142.879   3.1567 9.349915 5.529870 
1 1 1   16   22    9 o   75.452   2.0363   57.081   3.0709   57.517   4.2783   56.618   4.4106   75.752   2.8239   75.151   2.9345 0.6009521 4.072556 
1 1 1   16   22   10 o  124.242   2.2829  154.762   5.6679  152.712   7.8328  157.016   8.2118  123.385   3.1741  125.098   3.2821 -1.713249 4.565897 
1 1 1   16   22   11 o  104.249   2.6095  111.665   5.0385  116.157   6.1397  102.399   8.8171  107.629   2.8523  100.869   4.3706 6.760246 5.218943 
1 1 1   16   22   12 o   83.881   2.0265   70.507   3.3843   69.957   4.5652   71.179   5.0426   83.529   2.7327   84.234   2.9932 -0.7044449 4.053041 
1 1 1   16   22   13 o   88.634   1.9425   77.993   3.3924   74.509   4.3912   83.150   5.3429   86.220   2.5465   91.048   2.9341 -4.827881 3.885062 
1 1 1   16   22   14 o   65.821   2.2874   41.283   2.9321   33.531   3.6797   54.767   4.8527   57.793   3.1835   73.850   3.2855 -16.05762 4.574872 
1 1 1   16   22   15 o   92.650   1.9669   86.336   3.6332   89.210   4.9966   83.111   5.2924   94.305   2.6492   90.995   2.9081 3.309219 3.933823 
1 1 1   16   22   16 o   97.817   1.9376   95.807   3.7716   94.028   5.0648   98.022   5.6509   96.815   2.6157   98.819   2.8592 -2.004089 3.875177 
1 1 1   16   22   17 o   29.610   4.5849   8.9867   2.5439   8.2347   3.1422   10.417   4.3338   27.947   5.8142   31.273   7.0910 -3.326305 9.169883 
1 1 1   16   22   18 o   34.980   4.4177   12.827   2.6647   12.915   3.1184   12.588   5.1297   35.731   4.3637   34.230   7.6825 1.501911 8.835301 
1 1 1   16   22   19 o  105.509   2.0589  111.535   4.2032  110.154   5.2959  113.888   6.9094  104.709   2.5288  106.308   3.2497 -1.598763 4.117721 
1 1 1   16   22   20 o   48.252   4.2893   21.723   3.5313   28.414   7.6309   19.899   3.9835   52.240   7.3038   44.264   4.4997 7.975746 8.578617 
1 1 1   16   22   21 o   37.771   6.2281   16.854   2.8018   12.987   10.065   17.179   2.9171   34.349   11.942   41.194   3.5407 -6.844315 12.45611 
1 1 1   16   22   22 o   40.069   5.0883   15.991   2.6507   19.143   7.6559   15.562   2.8254   40.979   9.5157   39.159   3.6077 1.820343 10.17659 
1 1 1   16   22   23 o   63.944   2.3900   40.923   2.7239   43.041   5.2627   40.148   3.1835   64.822   4.0593   63.067   2.5239 1.755222 4.779963 
1 1 1   16   22   24 o   19.531   5.0890   3.6662   2.5286   0.9821   5.1893   4.5019   2.8957   18.596   7.9245   20.465   6.3869 -1.868893 10.17795 
1 1 1   16   22   25 o   26.551   5.2425   8.9320   3.2141   2.1300   5.8946   11.810   3.8343   20.329   8.5440   32.774   6.0776 -12.44549 10.48510 
1 1 1   16   22   26 o   25.326   5.1479   5.6566   2.4719   12.138   5.1955   3.7599   2.8104   31.852   8.1276   18.800   6.3202 13.05271 10.29571 
1 1 1   16   22   27 o   32.214   4.3370   12.047   2.4390   10.378   4.5271   12.730   2.8951   29.521   7.6186   34.908   4.1467 -5.387129 8.673985 
1 1 1   16   22   28 o   35.579   3.8259   12.051   2.3242   17.591   5.0873   10.589   2.6128   39.450   6.4479   31.708   4.1201 7.741070 7.651833 
1 1 1   16   22   29 f   26.317   6.1767   8.0087   2.8536   9.2722   9.2082   7.8745   3.0013   26.475   10.864   26.159   5.8801 0.3164597 12.35335 
1 1 1   16   22   30 o   39.476   6.2868   18.488   3.2437   24.057   9.9820   17.830   3.4298   38.097   11.852   40.855   4.1976 -2.757999 12.57356 
1 1 1   16   23    0 f  130.191   4.3992   0.0000   0.0000  ?   ?   170.536   11.426  ?   ?   130.191   4.3992 0.000000 0.000000 
1 1 1   16   23    1 f   78.566   1.9992   62.128   3.1279   57.180   4.5057   66.731   4.3458   75.523   2.9830   81.608   2.6626 -6.084641 3.998452 
1 1 1   16   23    2 o   83.377   1.8762   69.661   3.1282   70.878   4.4204   68.440   4.4277   84.108   2.6278   82.646   2.6787 1.462296 3.752436 
1 1 1   16   23    3 o   54.723   4.3098   33.559   3.3839   35.270   3.7296   25.593   8.0478   59.307   3.1443   50.138   8.0255 9.168285 8.619505 
1 1 1   16   23    4 o   40.588   2.8725   16.636   2.3187   15.477   3.3862   17.660   3.1815   39.238   4.3149   41.939   3.7931 -2.700867 5.745066 
1 1 1   16   23    5 o   67.051   2.2219   45.115   2.9762   47.626   4.2123   42.612   4.2057   68.920   3.0559   65.182   3.2262 3.738602 4.443726 
1 1 1   16   23    6 o  168.433   2.8150  277.722   8.4471  301.075   16.477  269.396   9.8383  172.947   4.7635  163.919   3.0010 9.027893 5.630011 
1 1 1   16   23    7 o  120.406   2.0737  145.369   4.9134  145.260   7.6646  145.444   6.4019  120.340   3.1846  120.472   2.6570 -0.1323166 4.147431 
1 1 1   16   23    8 o   95.998   1.9059   92.342   3.6584   90.990   5.1117   93.762   5.2382   95.279   2.6825   96.717   2.7080 -1.438225 3.811727 
1 1 1   16   23    9 o  108.521   2.0767  118.523   4.4438  115.599   6.8398  120.658   5.8457  107.330   3.1863  109.711   2.6641 -2.380882 4.153342 
1 1 1   16   23   10 f  119.565   2.2775  144.098   5.2114  141.358   8.7033  145.630   6.5069  118.610   3.6689  120.521   2.6995 -1.910660 4.554969 
1 1 1   16   23   11 f  120.372   2.0996  145.881   4.9997  149.219   6.6439  141.524   7.5918  121.995   2.7230  118.749   3.1966 3.245811 4.199150 
1 1 1   16   23   12 o  121.870   2.3887  141.374   5.0956  133.758   5.8468  165.433   10.392  115.515   2.5307  128.226   4.0521 -12.71074 4.777466 
1 1 1   16   23   13 o   87.322   2.0463   76.548   3.5724   78.790   5.0425   74.289   5.0619   88.612   2.8453   86.033   2.9418 2.578491 4.092688 
1 1 1   16   23   14 o  107.577   1.8785  115.561   4.0211  111.089   5.3799  121.222   6.0529  105.243   2.5560  109.911   2.7535 -4.668953 3.756979 
1 1 1   16   23   15 o   55.321   2.5582   31.258   2.7577   33.130   3.5861   28.547   4.3141   57.424   3.1225   53.219   4.0531 4.204727 5.116418 
1 1 1   16   23   16 f   44.219   3.2288   20.641   2.6811   22.829   3.3792   16.923   4.4048   47.619   3.5482   40.819   5.3955 6.799778 6.457661 
1 1 1   16   23   17 o   43.584   3.5324   20.658   2.7916   23.233   3.4434   15.721   4.7683   47.996   3.5872   39.172   6.0864 8.824371 7.064852 
1 1 1   16   23   18 o   92.626   2.8025   87.794   4.9843   90.642   6.2897   82.985   8.1720   94.827   3.3164   90.426   4.5186 4.400917 5.605064 
1 1 1   16   23   19 o   27.942   4.8968   8.3721   2.5429   8.2161   4.7506   8.4347   3.0105   27.639   8.0854   28.245   5.5262 -0.6068287 9.793556 
1 1 1   16   23   20 o  115.156   2.1746  136.542   4.5545  127.281   8.2616  140.586   5.4590  112.058   3.6863  118.254   2.3082 -6.195251 4.349295 
1 1 1   16   23   21 o   46.087   3.5370   21.828   2.7445   21.892   5.6914   21.809   3.1328   45.778   6.2163   46.396   3.3762 -0.6175766 7.073960 
1 1 1   16   23   22 o   24.247   4.8151   6.6231   2.3146   5.4344   4.4318   7.0690   2.7141   22.919   7.9286   25.574   5.4662 -2.654739 9.630265 
1 1 1   16   23   23 o   68.545   2.1988   46.805   2.7444   50.030   5.1394   45.519   3.2459   69.949   3.6737   67.141   2.4172 2.807518 4.397614 
1 1 1   16   23   24 o   26.278   4.7525   7.4342   2.3752   8.8652   4.2486   6.7836   2.8647   27.788   7.4787   24.767   5.8663 3.021418 9.504978 
1 1 1   16   23   25 o   25.592   5.0883   7.1216   2.4315   8.4875   4.9723   6.6923   2.7875   26.699   8.3769   24.486   5.7784 2.213278 10.17653 
1 1 1   16   23   26 o   34.763   3.9911   13.862   2.3729   11.707   4.3601   14.769   2.8285   31.765   7.0489   37.761   3.7453 -5.996023 7.982139 
1 1 1   16   23   27 o   26.450   6.7223   6.5527   3.2079   14.254   9.4960   5.5607   3.4083   31.056   11.511   21.844   6.9468 9.212105 13.44469 
1 1 1   16   23   28 o   24.943   5.7589   7.3150   2.4294   5.5646   9.0484   7.4510   2.5220   23.998   10.351   25.889   5.0510 -1.890236 11.51783 
1 1 1   16   23   29 o   27.301   5.7806   11.337   3.7221   0.9125   9.5983   13.182   4.0381   21.068   9.7239   33.533   6.2537 -12.46551 11.56125 
1 1 1   16   24    0 o   78.683   3.5160   68.229   4.8918   77.802   6.0190   49.602   8.3956   87.928   3.4341   69.438   6.1364 0.000000 0.000000 
1 1 1   16   24    1 o  118.889   2.2712  135.432   5.1618  163.279   9.0085  121.820   6.2982  127.541   3.5316  110.236   2.8567 17.30472 4.542356 
1 1 1   16   24    2 o   78.386   2.5814   60.066   3.6945   57.840   4.3663   65.676   6.9320   75.957   2.8742   80.814   4.2888 -4.857315 5.162847 
1 1 1   16   24    3 o   91.781   2.1749   82.611   3.8990   76.393   4.9307   92.989   6.3696   87.295   2.8241   96.267   3.3083 -8.972137 4.349796 
1 1 1   16   24    4 o   75.286   2.0779   56.851   3.1279   58.072   4.4100   55.615   4.4372   76.103   2.8974   74.470   2.9792 1.632774 4.155743 
1 1 1   16   24    5 o   86.333   2.0561   73.078   3.4567   81.870   5.6932   67.944   4.3504   90.333   3.1512   82.332   2.6420 8.000801 4.112240 
1 1 1   16   24    6 o  116.098   2.7427  133.275   5.3063  139.529   11.338  131.520   6.0044  117.651   4.8187  114.546   2.6210 3.104401 5.485353 
1 1 1   16   24    7 o   80.433   2.2866   63.401   3.5896   71.801   5.8829   58.419   4.5308   84.554   3.4788   76.313   2.9686 8.240959 4.573195 
1 1 1   16   24    8 o   80.962   2.1915   66.044   3.4894   64.222   5.4143   67.338   4.5635   79.977   3.3849   81.947   2.7844 -1.970596 4.383007 
1 1 1   16   24    9 o  104.866   2.2482  110.603   4.4530  109.633   7.6667  111.097   5.4702  104.455   3.6699  105.276   2.5980 -0.8206329 4.496422 
1 1 1   16   24   10 f   49.775   2.6966   24.612   2.6681   21.672   3.5601   28.380   4.0298   46.423   3.8344   53.127   3.7927 -6.703739 5.393253 
1 1 1   16   24   11 o   82.344   2.1035   67.491   3.3323   66.032   4.1557   70.119   5.5769   81.148   2.5606   83.540   3.3379 -2.392570 4.206902 
1 1 1   16   24   12 o   98.065   1.9474   96.356   3.8167  100.811   5.5208   92.279   5.2823  100.232   2.7540   95.897   2.7541 4.335220 3.894853 
1 1 1   16   24   13 o   28.211   4.5922   8.8106   2.5600   10.565   3.2373   5.8821   4.1823   32.314   5.0090   24.107   7.6982 8.207535 9.184397 
1 1 1   16   24   14 o   47.303   3.3468   24.017   2.8379   26.193   3.4328   19.319   5.0437   51.029   3.3635   43.577   5.7871 7.452099 6.693528 
1 1 1   16   24   15 o   29.057   4.4707   8.9413   2.4299   8.9531   3.0050   8.9191   4.1300   29.239   5.3367   28.875   7.1742 0.3637943 8.941479 
1 1 1   16   24   16 o   41.689   4.0873   17.821   3.4014   16.618   4.8168   19.018   4.8040   40.248   5.9838   43.129   5.5693 -2.880478 8.174559 
1 1 1   16   24   17 o   27.223   4.5707   6.5025   2.4807   13.531   4.4168   3.2639   2.9982   35.744   6.4109   18.702   6.5164 17.04133 9.141299 
1 1 1   16   24   18 o   39.090   3.9304   14.870   2.9913   19.911   4.9465   11.963   3.7558   44.031   5.6170   34.149   5.4992 9.882408 7.860744 
1 1 1   16   24   19 o   42.727   3.9413   18.834   3.3657   19.784   4.8029   17.917   4.7178   43.807   5.4819   41.646   5.6642 2.161064 7.882499 
1 1 1   16   24   20 o   30.094   5.6765   9.5654   2.7375   9.5387   7.4483   9.5695   2.9435   29.676   10.277   30.513   4.8234 -0.8370476 11.35304 
1 1 1   16   24   21 o   36.863   3.5455   12.341   2.3734   18.677   4.7247   10.202   2.7449   42.232   5.5938   31.494   4.3579 10.73841 7.090908 
1 1 1   16   24   22 o   15.694   4.6883   0.6652   2.3002   1.4055   4.3523   0.3783   2.7095   17.769   7.3975   13.619   5.7616 4.150163 9.376531 
1 1 1   16   24   23 o   31.333   4.0205   10.200   2.1970   11.542   4.2717   9.7166   2.5618   32.013   6.8700   30.653   4.1787 1.359638 8.041048 
1 1 1   16   24   24 o   33.829   3.9498   12.677   2.5420   10.670   3.8107   14.286   3.4122   30.767   6.4044   36.891   4.6246 -6.123711 7.899633 
1 1 1   16   24   25 o   50.434   4.1473   27.843   3.3042   27.155   7.3085   28.020   3.7044   48.761   7.4943   52.107   3.5546 -3.346329 8.294521 
1 1 1   16   24   26 o   24.666   6.7339   6.1485   3.9038   10.206   9.0100   5.2108   4.3315   27.768   10.979   21.564   7.8002 6.204260 13.46780 
1 1 1   16   24   27 o   22.954   6.5667   4.9993   3.8478   8.0252   9.0164   4.3254   4.2547   25.706   10.671   20.202   7.6558 5.503794 13.13333 
1 1 1   16   24   28 f   36.291   6.1616   18.745   3.4005   15.334   9.7646   19.216   3.6276   30.222   11.555   42.360   4.2819 -12.13840 12.32323 
1 1 1   16   24   29 o   17.955   5.8349   0.7043   3.6707   2.6064   9.1507   0.3395   4.0073   20.862   9.5742   15.048   6.6722 5.813897 11.66977 
1 1 1   16   25    0 o   77.638   3.1331   53.390   4.1986   46.720   4.7478   77.320   8.9929   68.008   3.5104   87.267   5.1907 0.000000 0.000000 
1 1 1   16   25    1 o   73.026   2.0362   52.125   2.9351   62.976   4.6179   44.771   3.8018   79.238   2.9140   66.815   2.8450 12.42316 4.072498 
1 1 1   16   25    2 o  102.529   2.1233  102.895   4.3003  126.453   6.6974   86.370   5.6093  112.274   2.9826   92.785   3.0227 19.48885 4.246517 
1 1 1   16   25    3 o   76.645   2.1054   58.943   3.2262   57.085   4.5619   60.802   4.5632   75.432   3.0238   77.857   2.9305 -2.425041 4.210839 
1 1 1   16   25    4 o   32.858   3.5937   10.799   2.3465   11.733   3.5721   10.089   3.1122   34.088   5.2395   31.628   4.9200 2.459684 7.187402 
1 1 1   16   25    5 o   72.997   2.1600   52.408   3.0432   57.404   5.1107   49.663   3.7879   75.613   3.3795   70.382   2.6909 5.230431 4.319997 
1 1 1   16   25    6 o  104.679   2.0380  110.357   4.1807  107.586   6.5644  112.247   5.4227  103.536   3.1701  105.822   2.5622 -2.285614 4.076071 
1 1 1   16   25    7 o   98.782   2.0667   96.669   3.8943  101.937   6.6663   93.939   4.7981  100.755   3.3082   96.809   2.4781 3.945618 4.133397 
1 1 1   16   25    8 o   70.282   2.4425   47.282   3.1774   55.852   5.9087   43.796   3.7687   74.495   3.9659   66.069   2.8521 8.426041 4.884955 
1 1 1   16   25    9 o   97.571   2.5666   96.044   4.9891   91.725   7.2821   99.865   6.8491   95.468   3.8139   99.674   3.4358 -4.205811 5.133252 
1 1 1   16   25   10 o   78.249   2.1481   61.338   3.2803   62.164   5.2644   60.815   4.1940   78.644   3.3470   77.855   2.6934 0.7885132 4.296139 
1 1 1   16   25   11 o  122.000   2.8490  149.890   6.9171  149.083   9.3182  150.880   10.323  121.679   3.8290  122.321   4.2198 -0.6412201 5.698032 
1 1 1   16   25   12 o   51.036   2.3393   23.057   2.2174   18.233   2.6091   35.600   4.2073   42.598   3.0625   59.475   3.5371 -16.87726 4.678650 
1 1 1   16   25   13 o   73.915   2.0072   54.875   2.9199   54.852   3.8051   54.909   4.5539   73.925   2.5736   73.904   3.0810 0.2085114E-01 4.014436 
1 1 1   16   25   14 o   66.396   2.3982   45.131   2.8633   42.810   5.3201   46.077   3.3973   65.058   4.0887   67.735   2.5078 -2.676071 4.796492 
1 1 1   16   25   15 o   37.355   4.0968   13.956   2.6640   15.760   5.1749   13.305   3.1073   38.475   6.9822   36.234   4.2878 2.241001 8.193672 
1 1 1   16   25   16 o   86.643   2.1774   75.320   3.5806   76.564   6.1405   74.679   4.4075   87.086   3.5255   86.201   2.5565 0.8852234 4.354894 
1 1 1   16   25   17 o   31.609   4.4868   10.287   2.5879   11.960   4.6247   9.5239   3.1226   33.196   7.1694   30.021   5.3969 3.175064 8.973680 
1 1 1   16   25   18 o   38.163   3.7792   15.508   2.4364   14.541   4.7092   15.861   2.8470   36.774   6.6466   39.553   3.5989 -2.779678 7.558402 
1 1 1   16   25   19 o   36.546   4.1580   14.554   2.4391   13.412   5.0573   14.900   2.7843   34.813   7.4786   38.279   3.6368 -3.466286 8.315996 
1 1 1   16   25   20 o   54.082   4.0159   31.315   3.4652   29.600   7.5702   31.770   3.8974   52.323   7.2341   55.840   3.4898 -3.516685 8.031842 
1 1 1   16   25   21 o   44.468   3.0312   20.367   2.4278   20.480   4.5507   20.322   2.8705   44.254   5.1416   44.683   3.2121 -0.4286957 6.062456 
1 1 1   16   25   22 o   33.948   4.1317   12.810   2.4804   11.582   4.4471   13.365   2.9885   31.940   7.1422   35.955   4.1559 -4.014278 8.263350 
1 1 1   16   25   23 o   17.785   5.3586   0.8769   2.3362   4.3422   6.5301   0.3683   2.5017   22.567   9.1859   13.004   5.5205 9.563703 10.71714 
1 1 1   16   25   24 o   43.339   5.9702   16.395   3.4018   32.721   10.545   14.498   3.5939   49.691   10.907   36.986   4.8585 12.70500 11.94041 
1 1 1   16   25   25 o   18.255   5.5761   1.5024   3.6116  -1.5380   6.8546   2.6708   4.2493   18.165   8.3157   18.345   7.4311 -0.1799908 11.15220 
1 1 1   16   25   26 o   47.288   5.9994   25.262   4.2405   31.928   10.180   23.863   4.6644   47.565   10.925   47.011   4.9610 0.5541611 11.99870 
1 1 1   16   25   27 o   44.958   11.120   30.579   9.9564   30.579   9.9564  ?   ?    44.958   11.120  ?   ?       ?      ? 
1 1 1   16   25   28 o   20.117   6.0107   4.1229   3.9086  -1.6946   9.6175   5.2739   4.2778   19.459   9.2143   20.774   7.7207 -1.314198 12.02133 
1 1 1   16   26    0 o  174.961   4.3341  307.778   15.145  307.778   15.145  ?   ?   174.961   4.3341  ?   ?  0.000000 0.000000 
1 1 1   16   26    1 o   52.433   4.0304   26.044   3.5905   24.573   4.0600   31.324   7.6920   49.410   4.1084   55.455   6.9353 -6.044914 8.060854 
1 1 1   16   26    2 o   87.972   2.9234   83.953   4.4661   65.225   8.2695   91.665   5.3066   80.346   5.1462   95.598   2.7755 -15.25155 5.846899 
1 1 1   16   26    3 o   84.675   2.1206   71.808   3.5762   81.387   5.1836   63.107   4.9401   90.065   2.8777   79.286   3.1154 10.77962 4.241101 
1 1 1   16   26    4 o   62.420   2.4113   39.602   2.9232   37.152   4.6536   41.198   3.7570   60.768   3.8290   64.072   2.9319 -3.303883 4.822571 
1 1 1   16   26    5 o  154.385   2.8657  237.439   8.4986  230.955   10.566  249.324   14.304  151.574   3.4853  157.196   4.5498 -5.622696 5.731342 
1 1 1   16   26    6 o   41.562   4.5179   16.894   3.5857   13.640   4.5020   22.539   5.9298   36.066   6.4767   47.058   6.3005 -10.99250 9.035731 
1 1 1   16   26    7 o   53.688   3.5640   29.358   3.7731   30.501   4.9968   27.841   5.7551   54.970   4.5451   52.406   5.4909 2.564270 7.127967 
1 1 1   16   26    8 o   64.582   3.0496   42.238   3.9223   44.812   5.4208   39.410   5.6823   66.686   4.0644   62.478   4.5475 4.208721 6.099106 
1 1 1   16   26    9 o  146.965   2.6642  217.546   7.7277  217.187   11.928  217.806   10.145  146.777   4.0632  147.153   3.4470 -0.3753510 5.328384 
1 1 1   16   26   10 o   70.990   3.0169   50.808   4.2152   63.728   6.1635   39.456   5.7774   79.516   3.8756   62.464   4.6246 17.05279 6.033900 
1 1 1   16   26   11 o   26.252   6.1660   4.8006   3.9649   0.7721   4.8989   12.450   6.7507   18.601   7.8022   33.902   9.5501 -15.30081 12.33199 
1 1 1   16   26   12 o   18.333   5.4180   0.4698   3.4424   2.7999   4.6928  -2.2445   5.0650   20.344   7.9574   16.322   7.3552 4.021837 10.83604 
1 1 1   16   26   13 o   67.629   2.9131   46.302   3.9400   45.891   5.5479   46.720   5.5965   67.327   4.1202   67.932   4.1192 -0.6055145 5.826108 
1 1 1   16   26   14 o   69.725   2.2906   47.746   2.7171   51.400   5.6723   46.658   3.0953   71.275   3.9792   68.176   2.2701 3.098976 4.581167 
1 1 1   16   26   15 o   76.000   2.2443   55.094   3.0938   65.869   5.9772   51.151   3.6159   80.680   3.7042   71.321   2.5350 9.358986 4.488605 
1 1 1   16   26   16 o  103.489   1.9917  102.975   3.7161  119.584   7.2123   96.972   4.3359  108.748   3.3161   98.231   2.2070 10.51640 3.983365 
1 1 1   16   26   17 o   41.242   3.4036   17.651   2.5274   16.990   4.6897   17.921   3.0004   40.453   5.7964   42.030   3.5693 -1.577003 6.807244 
1 1 1   16   26   18 o   20.909   5.1191   3.7542   2.2633   6.1100   4.8102   3.0844   2.5649   24.139   8.2684   17.679   6.0378 6.460415 10.23829 
1 1 1   16   26   19 o   25.777   4.7719   6.7491   2.2783   9.0548   4.4084   5.9089   2.6613   28.297   7.6192   23.257   5.7472 5.039930 9.543768 
1 1 1   16   26   20 o   18.419   4.8830   3.2753   2.2877  -4.6655   6.5994   4.3598   2.4389   16.826   7.8766   20.012   5.7737 -3.186274 9.766072 
1 1 1   16   26   21 o   37.328   5.1416   15.826   2.8300   15.249   6.8534   15.944   3.1073   35.332   9.4939   39.324   3.9510 -3.991970 10.28319 
1 1 1   16   26   22 o   39.944   5.1532   18.905   2.9357   16.968   7.1318   19.300   3.2213   36.666   9.6092   43.223   3.7264 -6.556705 10.30644 
1 1 1   16   26   23 o   44.165   5.1926   23.873   3.2669   19.848   7.6069   24.784   3.6175   39.396   9.7051   48.935   3.6963 -9.538982 10.38513 
1 1 1   16   26   24 f   23.146   5.7360   6.8031   3.2303  -5.6330   10.372   8.1389   3.3993   19.856   9.4718   26.436   6.4725 -6.579979 11.47206 
1 1 1   16   26   25 o   26.153   6.5805   7.6304   3.2559   10.340   9.9436   7.3050   3.4458   27.516   11.290   24.790   6.7637 2.725306 13.16108 
1 1 1   16   26   26 o   19.898   5.7842   3.9718   3.1420  -1.8525   9.5152   4.6847   3.3288   19.797   9.3032   19.999   6.8760 -0.2016563 11.56844 
1 1 1   16   26   27 o   19.428   6.0366   2.9626   3.9746  -1.7956   10.046   3.8457   4.3277   19.783   9.3911   19.072   7.5875 0.7110214 12.07320 
1 1 1   16   27    0 o  158.077   4.5564   0.0000   0.0000  ?   ?   251.688   14.379  ?   ?   158.077   4.5564 0.000000 0.000000 
1 1 1   16   27    1 o  133.441   3.1685   0.0000   0.0000  ?   ?   178.883   8.4563  ?   ?   133.441   3.1685      ?      ? 
1 1 1   16   27    2 o  101.211   2.2253   99.119   4.2793  114.899   7.5263   91.580   5.2020  106.887   3.5207   95.535   2.7226 11.35235 4.450557 
1 1 1   16   27    3 o   97.427   2.6503   95.098   5.1141   92.511   6.7373   98.615   7.8558   95.909   3.5124   98.944   3.9698 -3.035622 5.300563 
1 1 1   16   27    4 o  109.265   2.9186  116.808   6.0843  109.237   7.4457  132.023   10.555  104.203   3.5727  114.328   4.6162 -10.12492 5.837259 
1 1 1   16   27    5 f   61.450   3.4992   39.667   4.1342   46.699   5.5018   30.545   6.2659   68.066   4.0415   54.833   5.7136 13.23317 6.998498 
1 1 1   16   27    6 o  106.853   2.8679  113.496   5.9599  122.009   9.7774  108.463   7.5182  109.906   4.4481  103.799   3.6215 6.106117 5.735900 
1 1 1   16   27    7 o   87.598   2.7080   74.188   4.6039   53.286   5.9336  105.808   7.2979   72.677   4.0821  102.519   3.5593 -29.84219 5.415954 
1 1 1   16   27    8 f   55.367   3.5254   31.067   3.9020   30.615   5.4223   31.553   5.6195   54.957   4.9332   55.777   5.0375 -0.8191528 7.050743 
1 1 1   16   27    9 o   35.770   5.2460   13.777   3.6163   14.640   4.8988   12.745   5.3606   37.168   6.8468   34.372   7.9501 2.796070 10.49201 
1 1 1   16   27   10 o   32.011   5.3244   10.700   3.3323   8.5608   4.3250   13.825   5.2272   28.190   7.5271   35.832   7.5325 -7.641668 10.64878 
1 1 1   16   27   11 o   62.428   3.4842   39.410   4.1220   38.878   5.0623   40.457   7.1007   61.977   4.0840   62.879   5.6463 -0.9027405 6.968461 
1 1 1   16   27   12 o   52.135   3.5582   28.228   3.6345   32.855   4.9805   22.956   5.3157   56.913   4.3756   47.358   5.6123 9.555161 7.116438 
1 1 1   16   27   13 o  109.229   2.3360  119.448   5.0794  105.264   6.8654  136.599   7.5499  102.106   3.3619  116.353   3.2444 -14.24711 4.672099 
1 1 1   16   27   14 o   63.353   3.2725   41.532   4.0771   44.848   5.4433   37.294   6.1537   66.415   4.0979   60.291   5.1033 6.124222 6.544977 
1 1 1   16   27   15 o   23.186   5.0428   4.2872   3.3250   10.759   4.4942  -3.5394   4.9421   31.324   7.3017   15.047   6.9573 16.27695 10.08558 
1 1 1   16   27   16 o   47.461   4.1101   18.189   2.4477   31.387   8.2153   16.904   2.5641   54.065   7.5977   40.858   3.1378 13.20697 8.220154 
1 1 1   16   27   17 o   29.612   5.3648   9.4850   2.1666   9.1704   7.1595   9.5167   2.2732   28.696   10.063   30.529   3.7230 -1.832350 10.72957 
1 1 1   16   27   18 o   56.974   3.8118   32.435   3.1945   36.463   8.0864   31.690   3.4774   58.100   6.9590   55.848   3.1133 2.252220 7.623698 
1 1 1   16   27   19 o   39.368   5.2730   15.244   2.9317   20.915   7.8722   14.331   3.1589   41.518   9.6544   37.217   4.2439 4.301945 10.54604 
1 1 1   16   27   20 o   52.590   3.7788   27.350   3.0513   32.574   7.4082   26.283   3.3486   54.491   6.7977   50.690   3.3030 3.800907 7.557687 
1 1 1   16   27   21 o   29.288   5.7376   9.1811   2.7788   11.966   7.0614   8.6707   3.0227   30.580   10.018   27.997   5.5960 2.582062 11.47514 
1 1 1   16   27   22 o   33.818   5.5744   10.456   3.0503   20.731   7.2912   8.2760   3.3583   40.721   9.1729   26.914   6.3366 13.80713 11.14874 
1 1 1   16   27   23 o   20.632   5.0226   5.1393   2.7581  -3.7463   6.8230   6.8748   3.0154   16.886   7.9233   24.379   6.1749 -7.492580 10.04525 
1 1 1   16   27   24 o   19.805   6.0143   3.0206   3.2383  -1.5206   10.257   3.5233   3.4128   21.099   9.8579   18.511   6.8928 2.588091 12.02866 
1 1 1   16   27   25 o   29.423   6.7516   11.486   3.8847   13.646   9.8669   11.089   4.2260   28.847   11.463   30.000   7.1374 -1.152836 13.50322 
1 1 1   16   27   26 f   18.975   5.8567   2.8737   3.1858   0.4414   9.6942   3.1681   3.3731   20.430   9.5600   17.520   6.7682 2.909367 11.71331 
1 1 1   16   28    0 o   47.343   8.5942   28.764   6.5536   22.189   11.888   31.634   7.8551   39.104   15.702   55.581   6.9919 0.000000 0.000000 
1 1 1   16   28    1 o   99.799   2.9480   93.930   5.1237   87.743   5.8516  114.259   10.608   93.423   3.1318  106.174   4.9954 -12.75162 5.895974 
1 1 1   16   28    2 o   83.124   2.7440   69.925   4.3790   70.603   5.4890   68.738   7.2625   83.779   3.2759   82.470   4.4031 1.308578 5.488062 
1 1 1   16   28    3 o   59.933   3.4401   35.880   3.8259   35.035   4.5950   37.792   6.9083   58.939   3.8981   60.927   5.6693 -1.988201 6.880126 
1 1 1   16   28    4 o   73.980   3.3702   52.560   4.5003   49.059   5.2479   62.290   8.7483   69.752   3.7618   78.208   5.5930 -8.455917 6.740369 
1 1 1   16   28    5 o   62.908   3.3004   40.329   4.1118   41.840   5.5096   38.429   6.1775   64.313   4.2835   61.504   5.0221 2.808960 6.600714 
1 1 1   16   28    6 o   78.094   2.6405   60.256   4.0625   54.415   5.2256   69.179   6.4589   73.447   3.5574   82.741   3.9031 -9.293663 5.281065 
1 1 1   16   28    7 o  114.596   3.4757   0.0000   0.0000  ?   ?   132.478   7.9659  ?   ?   114.596   3.4757      ?      ? 
1 1 1   16   28    8 o   54.770   3.3270   30.079   3.6180   27.155   4.7796   34.004   5.5368   51.709   4.6217   57.831   4.7870 -6.122459 6.653967 
1 1 1   16   28    9 o   21.979   5.6875   3.8312   3.4668   6.6045   4.7023   0.5286   5.1313   25.297   8.1712   18.661   7.9135 6.635990 11.37510 
1 1 1   16   28   10 o   21.868   6.4613   1.8534   4.2620   1.8835   8.3378   1.8428   4.9587   24.111   10.149   19.625   7.9993 4.486013 12.92251 
1 1 1   16   28   11 o   55.663   4.9174   31.530   5.4025   37.817   8.5118   27.289   6.9913   60.152   7.0752   51.173   6.8310 8.978920 9.834704 
1 1 1   16   28   12 o   63.540   3.7292   38.487   3.9073   47.081   8.7434   36.343   4.3677   67.195   6.5060   59.884   3.6467 7.310551 7.458308 
1 1 1   16   28   13 o   99.764   3.2180  101.861   6.2649  101.361   9.9977  102.184   8.0390   99.316   5.0333  100.211   4.0111 -0.8951035 6.436007 
1 1 1   16   28   14 o   98.197   2.8318   92.344   4.4505  108.731   10.297   88.580   4.9353  102.681   5.0143   93.714   2.6332 8.966957 5.663651 
1 1 1   16   28   15 o   28.640   5.9948   9.8030   3.3862   5.8304   7.8873   10.701   3.7493   25.913   10.264   31.367   6.1971 -5.454136 11.98955 
1 1 1   16   28   16 o   34.892   5.9746   12.247   3.3170   17.148   8.0905   11.256   3.6366   37.544   10.416   32.240   5.8559 5.303284 11.94912 
1 1 1   16   28   17 o   46.473   6.4257   32.638   3.8524   15.059   10.871   35.163   4.1198   34.298   12.362   58.648   3.5123 -24.34956 12.85134 
1 1 1   16   28   18 o   51.884   4.2411   29.454   3.2272   27.700   7.7793   29.819   3.5468   49.729   7.8217   54.039   3.2818 -4.309807 8.482254 
1 1 1   16   28   19 o   33.609   5.9336   13.767   3.6400   12.078   7.6387   14.262   4.1403   30.772   10.420   36.445   5.6801 -5.673609 11.86726 
1 1 1   16   28   20 o   43.634   4.9499   19.367   2.9929   24.958   7.9437   18.442   3.2309   45.081   9.1293   42.187   3.8293 2.893341 9.899878 
1 1 1   16   28   21 o   39.359   5.3383   15.729   3.1676   22.403   7.8554   14.433   3.4615   41.820   9.5910   36.898   4.6906 4.921612 10.67660 
1 1 1   16   28   22 o   25.313   5.8176   8.0774   3.1267   5.9333   7.2849   8.5615   3.4618   23.577   9.6670   27.050   6.4752 -3.473528 11.63526 
1 1 1   16   28   23 o   21.550   6.2901   4.4062   3.6561   2.7951   9.5088   4.6857   3.9606   22.592   10.133   20.508   7.4548 2.084146 12.58018 
1 1 1   16   28   24 o   23.352   5.4828   7.7794   3.3243  -9.4832   10.916   9.5442   3.4901   18.341   8.9634   28.363   6.3169 -10.02163 10.96563 
1 1 1   16   28   25 o   17.705   5.9634  -1.0827   3.8978   2.2093   10.660  -1.5907   4.1878   21.538   10.058   13.872   6.4103 7.665747 11.92674 
1 1 1   16   29    0 o   56.964   5.0946   24.035   3.7323   49.130   12.418   21.543   3.9133   68.281   9.2092   45.648   4.3599 0.000000 0.000000 
1 1 1   16   29    1 o   69.839   2.1556   48.724   2.9992   44.392   4.0374   54.059   4.4799   66.403   3.0401   73.274   3.0569 -6.871452 4.311256 
1 1 1   16   29    2 o   67.746   3.7989   42.533   3.8522   53.751   9.8676   40.516   4.1842   72.092   6.8437   63.400   3.2998 8.691681 7.597720 
1 1 1   16   29    3 o   86.450   3.1654   74.160   4.5342   78.853   9.7843   72.876   5.1168   87.812   5.5712   85.088   3.0068 2.724365 6.330776 
1 1 1   16   29    4 o   44.740   7.1940   21.170   3.7005   22.298   13.410   21.077   3.8500   43.866   13.755   45.615   4.2201 -1.748928 14.38806 
1 1 1   16   29    5 o   55.959   4.0592   28.946   3.5801   37.448   8.6215   27.174   3.9354   60.064   7.1769   51.854   3.7947 8.210011 8.118364 
1 1 1   16   29    6 o   83.371   3.1175   63.958   4.0635   81.590   9.8773   60.366   4.4583   89.290   5.5310   77.451   2.8781 11.83908 6.235027 
1 1 1   16   29    7 o   60.995   3.9151   34.658   3.6779   43.895   9.0836   32.847   4.0223   64.967   6.9909   57.023   3.5269 7.944363 7.830189 
1 1 1   16   29    8 o   33.098   6.1163   12.034   3.4476   10.467   8.4688   12.346   3.7745   31.522   10.955   34.674   5.4429 -3.151573 12.23252 
1 1 1   16   29    9 o   20.628   6.1859   0.1960   3.4427   5.2940   8.2837  -0.8683   3.7851   26.454   10.506   14.802   6.5339 11.65179 12.37183 
1 1 1   16   29   10 o   47.939   4.5088   19.904   3.3030   30.962   8.5639   17.971   3.5800   53.885   7.9465   41.994   4.2625 11.89104 9.017566 
1 1 1   16   29   11 o   64.161   3.8857   43.671   4.0701   40.573   8.6183   44.560   4.6175   62.023   6.9476   66.300   3.4823 -4.276333 7.771474 
1 1 1   16   29   12 o   71.085   3.4051   52.387   3.5703   51.474   8.7476   52.570   3.9109   70.005   6.2478   72.164   2.7097 -2.159225 6.810142 
1 1 1   16   29   13 o   22.415   6.3641   3.7732   4.0120   2.9178   7.8537   4.0753   4.6669   23.507   9.8703   21.322   8.0363 2.184881 12.72813 
1 1 1   16   29   14 f   48.160   4.5249   22.416   3.4094   28.710   8.2108   21.104   3.7478   50.997   8.0502   45.322   4.1346 5.675034 9.049890 
1 1 1   16   29   15 o   59.521   3.9170   36.899   3.6995   38.016   8.3210   36.623   4.1302   59.145   7.0345   59.896   3.4478 -0.7515717 7.833950 
1 1 1   16   29   16 o   31.427   6.6982   10.498   3.1301   12.776   10.871   10.293   3.2685   32.065   12.212   30.788   5.5069 1.276407 13.39636 
1 1 1   16   29   17 o   43.259   5.1922   20.742   3.4383   21.619   7.7532   20.527   3.8361   42.084   9.4447   44.435   4.3165 -2.350845 10.38431 
1 1 1   16   29   18 o   37.269   5.4705   15.323   3.0556   17.428   7.5570   14.912   3.3409   36.803   10.006   37.735   4.4267 -0.9326820 10.94104 
1 1 1   16   29   19 o   56.023   4.3492   37.148   3.9012   29.019   7.9148   39.757   4.4837   50.018   7.9118   62.027   3.6143 -12.00873 8.698322 
1 1 1   16   29   20 o   19.529   5.4994   3.6166   2.8738  -1.9145   7.7855   4.4891   3.0922   19.040   8.7763   20.018   6.6294 -0.9781837 10.99878 
1 1 1   16   29   21 o   24.476   6.2990   6.1595   3.1795   10.344   7.9630   5.3659   3.4680   27.519   10.460   21.432   7.0207 6.086382 12.59799 
1 1 1   16   29   22 o   19.918   5.7459   3.6854   3.1515   2.0864   7.4647   4.0322   3.4765   20.606   9.1253   19.230   6.9850 1.375568 11.49181 
1 1 1   16   29   23 o   37.806   5.7689   0.0000   0.0000  ?   ?    16.120   4.3619  ?   ?    37.806   5.7689      ?      ? 
1 1 1   16   29   24 o   17.796   5.6735   1.9100   3.2944  -4.4180   10.558   2.5927   3.4676   18.880   9.1312   16.711   6.7360 2.168959 11.34694 
1 1 1   16   30    0 o   87.653   4.2320   73.287   5.3934   87.926   13.927   70.705   5.8499   91.665   7.7018   83.642   3.5104 0.000000 0.000000 
1 1 1   16   30    1 o   50.707   5.5947   27.931   5.2677   25.724   8.6364   29.238   6.6473   48.256   9.2796   53.159   6.2524 -4.902832 11.18944 
1 1 1   16   30    2 o  125.169   4.1763  163.631   9.8146  155.389   16.843  167.868   12.077  122.054   6.9000  128.284   4.7070 -6.230179 8.352571 
1 1 1   16   30    3 o   67.025   5.1093   43.495   4.1363   51.937   13.346   42.598   4.3505   69.122   9.6537   64.928   3.3503 4.193863 10.21851 
1 1 1   16   30    4 o   73.646   3.7468   57.522   4.4646   52.522   9.5389   58.924   5.0521   70.934   6.7237   76.358   3.3081 -5.424026 7.493504 
1 1 1   16   30    5 o   33.118   6.5643   9.5333   3.8132   18.552   8.7197   7.4007   4.2402   40.096   10.679   26.140   7.6361 13.95610 13.12851 
1 1 1   16   30    6 o   44.244   5.3520   19.216   3.4449   24.059   8.7113   18.318   3.7506   46.116   9.7460   42.371   4.4259 3.744999 10.70393 
1 1 1   16   30    7 o   23.222   6.4140   3.5135   3.1677   6.6318   8.6522   3.0308   3.4041   27.744   10.814   18.701   6.8998 9.043344 12.82809 
1 1 1   16   30    8 o   26.323   6.0805   7.6023   3.2268   3.7668   8.3197   8.2814   3.5008   25.039   10.309   27.607   6.4502 -2.567862 12.16105 
1 1 1   16   30    9 o   21.419   6.1098   3.0592   3.1769   3.0910   8.0606   3.0533   3.4566   24.115   10.055   18.723   6.9438 5.391893 12.21964 
1 1 1   16   30   10 o   83.929   3.0107   69.788   3.9725   76.358   9.2384   68.298   4.4000   85.633   5.3942   82.226   2.6756 3.406784 6.021319 
1 1 1   16   30   11 o   34.806   5.7371   11.039   2.9405   17.986   8.0858   9.9803   3.1566   38.637   10.281   30.975   5.0954 7.662027 11.47421 
1 1 1   16   30   12 o   38.395   5.4864   13.362   3.2926   22.401   8.0827   11.564   3.6053   43.571   9.5369   33.218   5.4267 10.35327 10.97281 
1 1 1   16   30   13 o   65.952   3.9735   44.401   4.9355   50.669   8.7863   41.511   5.9657   68.719   6.3929   63.184   4.7208 5.534534 7.947059 
1 1 1   16   30   14 o   48.357   5.0833   26.715   3.5313   24.610   8.2602   27.186   3.9063   45.290   9.4304   51.423   3.7982 -6.133007 10.16657 
1 1 1   16   30   15 o   25.813   6.2201   7.8739   3.1691  -0.2113   11.178   8.5806   3.3047   23.870   10.832   27.757   6.1177 -3.886753 12.44010 
1 1 1   16   30   16 o   31.796   5.4667   14.584   3.1587   4.7674   8.0600   16.365   3.4333   24.013   10.036   39.579   4.3373 -15.56595 10.93337 
1 1 1   16   30   17 o   40.639   5.6478   21.412   3.5230   15.843   7.8704   22.808   3.9397   34.545   10.480   46.733   4.2151 -12.18853 11.29570 
1 1 1   16   30   18 o   39.213   5.4743   18.163   3.0745   17.923   7.7334   18.208   3.3507   36.664   10.187   41.763   4.0116 -5.098450 10.94851 
1 1 1   16   30   19 o   21.180   6.0752   4.1604   3.5362   4.2560   7.6462   4.1344   3.9884   22.510   9.6065   19.849   7.4395 2.660858 12.15034 
1 1 1   16   30   20 o   35.651   5.5766   19.019   3.4205   9.1787   7.8851   21.300   3.7963   26.433   10.320   44.869   4.2304 -18.43657 11.15317 
1 1 1   16   30   21 o   35.019   5.8448   16.476   3.4481   14.238   7.9994   16.987   3.8213   30.518   10.643   39.519   4.8347 -9.001316 11.68966 
1 1 1   16   30   22 o   44.936   5.4475   27.709   3.5467   19.881   7.7927   29.755   3.9832   36.772   10.229   53.100   3.7506 -16.32764 10.89496 
1 1 1   16   31    0 o   29.771   5.7573   0.0000   0.0000  ?   ?    9.8981   3.0663  ?   ?    29.771   5.7573 0.000000 0.000000 
1 1 1   16   31    1 o   24.379   6.6456   5.1543   3.0696  -0.1576   11.900   5.5329   3.1771   26.063   11.535   22.695   6.6035 3.367725 13.29112 
1 1 1   16   31    2 o   24.287   6.1200   3.4648   3.3859   11.274   7.1215   1.1839   3.8488   31.620   10.040   16.954   7.0008 14.66604 12.23997 
1 1 1   16   31    3 o   92.213   3.3209   89.032   5.7512   81.745   9.7756   92.889   7.1123   88.830   5.5024   95.597   3.7199 -6.766937 6.641887 
1 1 1   16   31    4 o   24.682   6.2670   6.1050   3.3949   3.0889   8.5689   6.6666   3.6975   24.648   10.328   24.716   7.1020 -0.6770897E-01 12.53399 
1 1 1   16   31    5 o   38.085   5.8761   17.032   3.4242   14.282   8.3471   17.588   3.7547   34.786   10.841   41.384   4.5364 -6.598179 11.75229 
1 1 1   16   31    6 o   28.732   6.3836   8.5425   3.3543   9.8832   8.3886   8.2873   3.6597   30.051   10.857   27.413   6.7183 2.638399 12.76717 
1 1 1   16   31    7 o   32.814   6.6743   12.768   4.4120   11.146   8.3892   13.389   5.1873   31.125   10.895   34.504   7.7126 -3.379303 13.34861 
1 1 1   16   31    8 o   24.024   5.9173   6.2950   3.1986   1.6519   7.9449   7.1931   3.4942   22.586   9.7203   25.462   6.7507 -2.875481 11.83456 
1 1 1   16   31    9 o   48.929   4.5530   24.280   3.4453   27.655   8.1877   23.554   3.7979   49.933   8.1987   47.925   3.9623 2.007950 9.105950 
1 1 1   16   31   10 o   35.375   5.8490   11.362   3.3301   20.821   7.9867   9.3711   3.6637   41.676   9.7461   29.074   6.4697 12.60193 11.69802 
1 1 1   16   31   11 o   16.163   5.3113  -1.6266   3.0543  -2.9612   7.7323  -1.3799   3.3247   19.229   8.8149   13.098   5.9275 6.130776 10.62252 
1 1 1   16   31   12 o   37.554   5.8313   15.734   3.4903   17.075   8.1267   15.430   3.8649   36.771   10.517   38.338   5.0406 -1.566902 11.66252 
1 1 1   16   31   13 o   42.880   5.8757   20.611   4.5682   23.506   8.3443   19.372   5.4590   43.601   9.8072   42.160   6.4741 1.440197 11.75133 
1 1 1   16   31   14 o   77.882   4.3058   52.227   3.8307   85.752   13.985   49.507   3.9830   86.078   8.1235   69.686   2.8578 16.39155 8.611516 
1 1 1   16   31   15 o   57.240   3.9884   31.239   3.4280   42.224   8.7756   29.261   3.7239   61.188   7.1710   53.291   3.4939 7.896812 7.976827 
1 1 1   16   31   16 o   39.037   5.6995   16.877   3.1933   20.111   8.3531   16.323   3.4558   38.673   10.522   39.401   4.3854 -0.7276382 11.39902 
1 1 1   16   31   17 o   20.024   6.0085   2.4936   3.4110   4.6447   7.8789   1.9975   3.7839   23.041   9.7899   17.006   6.9690 6.035084 12.01702 
1 1 1   16   31   18 o   45.256   5.1317   23.856   3.1907   24.191   8.0017   23.793   3.4793   42.750   9.5953   47.763   3.6422 -5.013672 10.26331 
1 1 1   16   31   19 o   33.705   6.3365   15.112   4.0908   14.509   7.9889   15.327   4.7625   31.403   10.656   36.008   6.8598 -4.605040 12.67293 
1 1 1   16   31   20 o   36.890   5.7876   19.924   3.4391   13.200   8.3113   21.314   3.7777   29.128   10.774   44.651   4.2303 -15.52283 11.57515 
1 1 1   16   31   21 o   17.739   5.4476   2.1854   3.2470  -2.6468   7.9437   3.1547   3.5578   17.824   8.4122   17.654   6.9238 0.1704731 10.89517 
1 1 1   16   32    0 o   54.457   12.025   0.0000   0.0000  ?   ?    36.206   11.440  ?   ?    54.457   12.025 0.000000 0.000000 
1 1 1   16   32    1 o   46.217   4.3832   17.816   3.1961   31.728   8.1085   15.258   3.4776   53.986   7.5098   38.448   4.5226 15.53782 8.766471 
1 1 1   16   32    2 o   35.730   5.9046   11.176   3.4158   22.050   8.1729   8.8743   3.7600   43.194   9.6991   28.267   6.7368 14.92630 11.80923 
1 1 1   16   32    3 o   54.761   4.2224   26.837   3.4903   39.943   9.0943   24.573   3.7797   60.530   7.5123   48.992   3.8575 11.53804 8.444823 
1 1 1   16   32    4 o   90.887   4.1553   82.357   4.6746   93.681   14.471   81.038   4.9394   92.304   7.8388   89.471   2.7603 2.833542 8.310580 
1 1 1   16   32    5 o   20.889   6.1347   2.7721   3.6231   0.8282   8.2837   3.2319   4.0289   22.315   9.7655   19.462   7.4280 2.853273 12.26948 
1 1 1   16   32    6 o   47.603   4.9750   23.524   3.5822   27.054   8.3713   22.733   3.9634   48.242   9.0110   46.964   4.2196 1.277733 9.950019 
1 1 1   16   32    7 o   21.567   6.3515   0.8987   4.1635   7.7788   8.0633  -1.6024   4.8617   27.224   10.475   15.910   7.1858 11.31331 12.70296 
1 1 1   16   32    8 o   25.508   6.1059   7.2417   3.2348   5.4785   7.9865   7.5877   3.5381   25.070   10.174   25.945   6.7536 -0.8750153 12.21179 
1 1 1   16   32    9 o   22.091   5.9409   4.7482   3.1027   1.8013   7.9836   5.2725   3.3674   22.305   9.6733   21.877   6.8996 0.4288521 11.88181 
1 1 1   16   32   10 o   40.520   5.5770   18.852   3.2504   18.628   8.1235   18.894   3.5467   38.333   10.352   42.706   4.1524 -4.372784 11.15407 
1 1 1   16   32   11 o   29.951   6.2744   8.3484   3.2433   16.638   7.9205   6.6784   3.5551   35.761   10.433   24.141   6.9727 11.62010 12.54879 
1 1 1   16   32   12 o   46.263   5.1835   23.302   3.5649   26.138   8.3955   22.678   3.9375   45.903   9.4681   46.623   4.2227 -0.7192268 10.36706 
1 1 1   16   32   13 o   28.443   6.2965   5.8793   3.8433   20.012   8.0602   1.7205   4.3724   39.175   10.192   17.711   7.3966 21.46408 12.59293 
1 1 1   16   32   14 o   37.233   5.6304   16.315   3.2307   16.667   7.7215   16.241   3.5570   35.244   10.307   39.222   4.5344 -3.978024 11.26079 
1 1 1   16   32   15 o   16.702   5.4982  -1.4480   3.2555   0.3201   8.0716  -1.7915   3.5578   20.423   9.2396   12.981   5.9626 7.442736 10.99648 
1 1 1   16   32   16 o   32.253   5.7832   14.092   3.3774   10.101   7.9376   14.975   3.7321   27.289   10.423   37.216   5.0140 -9.926994 11.56635 
1 1 1   16   32   17 o   29.829   6.2693   8.3463   3.1197   18.773   8.0802   6.5196   3.3819   36.254   10.525   23.405   6.8141 12.84882 12.53855 
1 1 1   16   32   18 o   37.227   5.8415   17.216   3.2431   18.612   8.3009   16.964   3.5231   34.742   10.808   39.711   4.4358 -4.969238 11.68299 
1 1 1   16   32   19 o   22.252   5.7940   6.2785   3.2254   2.0570   8.1019   7.0736   3.5160   20.554   9.2801   23.950   6.9398 -3.395428 11.58800 
1 1 1   16   33    0 o   15.613   7.6173  -4.3308   7.5830  -5.9770   10.941  -2.8092   10.519   15.172   10.563   16.054   10.978 0.000000 0.000000 
1 1 1   16   33    1 o   34.311   5.7308   11.173   2.8196   17.375   8.0505   10.305   3.0103   37.211   10.412   31.410   4.7919 5.800823 11.46162 
1 1 1   16   33    2 o   50.687   5.0411   25.602   4.7417   40.515   8.3446   18.490   5.7624   60.934   6.8472   40.439   7.4003 20.49554 10.08214 
1 1 1   16   33    3 o   24.305   5.5119   7.2996   3.3828  -3.4427   7.9916   9.6446   3.7338   19.254   8.8813   29.357   6.5303 -10.10296 11.02372 
1 1 1   16   33    4 o   30.371   6.3966   9.0382   3.4790   15.477   8.0123   7.5423   3.8620   35.002   10.565   25.741   7.2144 9.260248 12.79316 
1 1 1   16   33    5 o   44.371   5.4071   19.744   4.1615   28.259   8.4699   17.034   4.7780   48.880   9.0014   39.862   5.9933 9.018063 10.81411 
1 1 1   16   33    6 o   29.493   6.3707   7.1862   3.5600   18.460   8.0644   4.4575   3.9675   38.148   10.320   20.837   7.4724 17.31085 12.74137 
1 1 1   16   33    7 o   34.469   6.7994   13.989   4.6439   18.276   8.1206   11.906   5.6609   37.608   10.436   31.331   8.7193 6.277464 13.59887 
1 1 1   16   33    8 o   28.809   6.4444   9.1922   3.3747   11.429   8.6924   8.7952   3.6619   29.890   11.026   27.727   6.6741 2.163261 12.88879 
1 1 1   16   33    9 o   29.367   7.3532   8.4584   3.6669   15.539   12.175   7.7521   3.8455   32.928   12.830   25.806   7.1880 7.122425 14.70638 
1 1 1   16   33   10 o   35.807   6.0490   10.133   3.3713   27.603   8.9187   7.2202   3.6415   46.670   9.8601   24.943   7.0102 21.72711 12.09809 
1 1 1   16   33   11 o   39.301   5.2310   11.032   3.1568   32.797   8.6086   7.6509   3.3931   52.842   8.1455   25.760   6.5654 27.08245 10.46202 
1 1 1   16   33   12 o   32.772   5.9958   12.410   3.1016   14.282   8.3854   12.113   3.3383   31.901   10.917   33.644   4.9613 -1.742496 11.99151 
1 1 1   16   33   13 o   36.607   6.9054   18.089   4.1972   17.182   11.894   18.218   4.4858   32.407   12.670   40.806   5.4965 -8.399384 13.81075 
1 1 1   16   33   14 f   23.240   5.9757   6.3728   3.1687   4.2224   8.1268   6.7583   3.4410   22.655   9.7914   23.825   6.8531 -1.169447 11.95136 
1 1 1   16   33   15 o   18.264   5.6588   1.7723   3.0510   0.2982   8.2246   2.0076   3.2854   20.282   9.2271   16.247   6.5534 4.035755 11.31758 
1 1 1   16   33   16 o   18.650   5.8412   1.1859   3.1080   5.5314   8.1933   0.4555   3.3591   22.901   9.8637   14.398   6.2598 8.503194 11.68234 
1 1 1   16   33   17 o   51.817   4.7488   31.212   3.4233   31.667   8.3742   31.120   3.7510   49.088   8.8533   54.546   3.4384 -5.457806 9.497565 
1 1 1   16   33   18 o   18.217   5.8050   0.2886   3.3282   7.2836   8.1284  -1.1203   3.6480   23.170   9.8970   13.264   6.0698 9.905582 11.61003 
1 1 1   16   34    0 o   17.480   8.2261   0.6670   7.4789  -1.9631   10.577   3.2971   10.577   16.188   11.054   18.772   12.186 0.000000 0.000000 
1 1 1   16   34    1 o   23.351   6.7955   4.6564   5.1334   3.5585   7.4037   5.6728   7.1237   22.580   9.5369   24.121   9.6830 -1.541601 13.59090 
1 1 1   16   34    2 o   27.073   5.9884   6.9545   2.5652   11.851   7.7800   6.3572   2.7171   30.307   10.503   23.838   5.7560 6.469217 11.97689 
1 1 1   16   34    3 o   22.892   5.7548   6.0431   3.1973   0.7036   7.7137   7.1508   3.5134   20.866   9.2540   24.919   6.8434 -4.052198 11.50953 
1 1 1   16   34    4 o   28.353   5.9115   10.101   3.2510   7.1261   7.8065   10.726   3.5758   25.693   10.200   31.014   5.9782 -5.321012 11.82297 
1 1 1   16   34    5 o   30.137   5.7982   11.020   2.9789   9.2365   8.0380   11.304   3.2073   27.613   10.506   32.661   4.9099 -5.047701 11.59641 
1 1 1   16   34    6 o   26.524   6.2021   8.1407   3.3266   8.2157   7.8780   8.1245   3.6698   26.568   10.327   26.479   6.8715 0.8901024E-01 12.40411 
1 1 1   16   34    7 o   20.415   6.2464   1.3837   4.4413   4.5931   7.7194  -0.2043   5.4301   23.383   9.8004   17.447   7.7475 5.936281 12.49286 
1 1 1   16   34    8 o   37.827   5.9057   15.193   3.6875   21.625   8.3154   13.619   4.1142   40.348   10.274   35.306   5.8265 5.042202 11.81149 
1 1 1   16   34    9 o   40.180   5.4339   15.086   3.1558   26.405   8.5347   13.293   3.3966   45.069   9.7445   35.292   4.8121 9.777058 10.86790 
1 1 1   16   34   10 o   40.091   5.7507   20.021   3.3179   18.746   8.3344   20.262   3.6169   36.312   10.737   43.871   4.1222 -7.559059 11.50133 
1 1 1   16   34   11 o   21.731   5.9915   4.6599   2.9384   5.3909   8.0784   4.5485   3.1545   23.458   9.9376   20.003   6.6959 3.455030 11.98291 
1 1 1   16   34   12 o   19.752   6.0782   2.8996   3.2547  -4.6777   11.709   3.5341   3.3882   20.996   10.027   18.507   6.8726 2.489090 12.15638 
1 1 1   16   34   13 o   25.746   6.2871   6.7213   2.8787   12.578   8.3091   5.9225   3.0687   29.128   10.773   22.365   6.4843 6.763144 12.57414 
1 1 1   16   34   14 o   20.427   5.8558   4.2947   3.0941   2.1397   8.5185   4.6222   3.3209   20.969   9.4888   19.886   6.8649 1.082365 11.71169 
1 1 1   16   34   15 o   16.871   5.8178  -1.8260   3.1534   0.0356   11.459  -1.9785   3.2800   21.673   10.192   12.069   5.6139 9.603161 11.63566 
1 1 1   16   34   16 o   21.181   6.7399   1.8964   3.2949   15.341   11.811   0.7618   3.4311   27.772   11.899   14.590   6.3346 13.18203 13.47972 
1 1 1   16   35    0 o   16.527   7.9084  -1.9980   7.5399   4.8880   10.666  -8.8757   10.660   19.418   12.475   13.637   9.7237 0.000000 0.000000 
1 1 1   16   35    1 o   31.930   7.3760   13.889   5.4834   15.887   7.6936   11.826   7.8173   34.203   10.358   29.656   10.503 4.546703 14.75197 
1 1 1   16   35    2 f   44.086   6.4128   24.414   5.4664   23.241   7.8058   25.543   7.6575   42.670   9.4001   45.503   8.7256 -2.832325 12.82565 
1 1 1   16   35    3 o   32.899   7.3116   14.862   5.3947   13.503   7.8506   16.078   7.4258   31.280   10.563   34.518   10.112 -3.238115 14.62325 
1 1 1   16   35    4 o   40.720   6.4368   20.613   5.4284   31.750   8.2012   11.930   7.2418   51.743   7.9249   29.696   10.145 22.04751 12.87366 
1 1 1   16   35    5 o   34.494   7.1401   16.311   5.2259   16.063   7.8946   16.505   6.9722   33.777   10.547   35.210   9.6276 -1.432674 14.28020 
1 1 1   16   35    6 o   22.873   6.7015   5.1612   4.9553   5.3932   7.8446   5.0073   6.3919   23.432   9.8529   22.314   9.0864 1.118692 13.40309 
1 1 1   16   35    7 o   29.750   7.5274   12.722   5.9914   16.427   7.9691   7.9037   9.0868   33.832   10.603   25.668   10.688 8.163776 15.05479 
1 1 1   16   35    8 o   23.912   6.1704   4.8217   2.7072   11.973   7.9331   3.8792   2.8800   29.086   10.553   18.737   6.3979 10.34851 12.34080 
1 1 1   16   35    9 o   34.089   5.9298   13.890   3.2175   15.658   8.1818   13.567   3.4995   32.729   10.784   35.450   4.9359 -2.720734 11.85963 
1 1 1   16   35   10 o   45.427   5.6597   26.865   3.4871   22.675   8.6524   27.678   3.8103   39.472   10.695   51.383   3.7077 -11.91104 11.31945 
1 1 1   16   35   11 o   22.477   6.6344   4.2911   2.8761   9.9564   11.766   3.9310   2.9661   26.321   11.577   18.633   6.4825 7.687981 13.26875 
1 1 1   16   35   12 o   29.312   5.7835   11.783   3.2000   8.6426   8.3410   12.325   3.4651   25.201   10.340   33.423   5.1837 -8.221708 11.56693 
1 1 1   16   35   13 o   30.978   5.7974   13.111   3.0727   11.425   8.3213   13.377   3.3064   26.981   10.587   34.974   4.7268 -7.993105 11.59474 
1 1 1   16   36    0 o   20.109   8.9362   6.0067   7.5826   1.2444   10.775   10.679   10.673   17.195   11.539   23.023   13.648 0.000000 0.000000 
1 1 1   16   36    1 o   36.363   7.2132   18.480   5.5081   16.056   7.8183   20.868   7.7614   33.509   10.502   39.217   9.8906 -5.708099 14.42641 
1 1 1   16   36    2 o   20.712   6.4188   1.5677   5.2915  -3.0110   7.6863   5.6926   7.2955   18.131   8.4896   23.293   9.6298 -5.162350 12.83767 
1 1 1   16   36    3 o   26.215   6.9107   8.6889   5.1965   3.7845   7.6641   12.862   7.0697   22.036   9.5158   30.394   10.024 -8.358366 13.82145 
1 1 1   16   36    4 o   28.243   7.0385   11.023   5.1913   7.0730   7.7659   14.214   6.9800   24.511   10.004   31.975   9.9037 -7.463455 14.07705 
1 1 1   16   36    5 o   31.211   7.0743   13.420   4.8949   16.008   7.8720   11.789   6.2500   33.039   10.563   29.384   9.4135 3.655603 14.14859 
1 1 1   16   36    6 o   23.863   7.2324   6.3710   6.1464   6.8063   8.0870   5.7756   9.4576   23.967   10.037   23.759   10.416 0.2072906 14.46487 
1 1 1   16   36    7 o   38.785   6.7400   21.248   5.1834   19.029   8.1747   22.740   6.7032   35.379   10.670   42.190   8.2380 -6.810703 13.48005 
1 1 1   16   36    8 o   32.387   6.4876   15.688   5.1145   6.5879   8.0770   21.779   6.6080   23.590   9.9621   41.185   8.3136 -17.59572 12.97529 
1 1 1   16   36    9 o   19.559   6.1428   1.8914   4.8196  -0.7464   7.9792   3.4066   6.0474   19.036   8.8164   20.082   8.5560 -1.046497 12.28554 
1 1 1   16   36   10 o   24.329   7.2723   7.5443   5.3553   10.276   11.798   6.8354   6.0102   25.750   11.429   22.907   8.9953 2.843391 14.54455 
1 1 1   16   37    0 o   15.986   7.7163  -0.4652   7.3705  -4.1693   10.570   3.0400   10.283   14.555   10.204   17.417   11.578 0.000000 0.000000 
1 1 1   16   37    1 o   25.720   7.1318   9.2959   5.3448   9.1492   7.6412   9.4363   7.4789   25.588   10.113   25.851   10.059 -0.2631531 14.26366 
1 1 1   16   37    2 o   30.101   7.1776   13.059   5.3227   18.658   7.9108   8.4283   7.1948   35.285   10.467   24.917   9.8238 10.36764 14.35512 
1 1 1   16   37    3 o   60.312   4.7383   42.583   5.6995   45.657   8.4553   40.022   7.7160   62.161   6.8011   58.462   6.5991 3.698574 9.476501 
1 1 1   16   37    4 o   57.057   6.1203   42.658   6.5499   44.724   8.4931   39.627   10.289   61.191   6.9399   52.923   10.083 8.268124 12.24067 
1 1 1   16   37    5 f   39.510   7.7757   23.871   6.3610   18.749   8.2360   31.442   10.014   34.256   10.788   44.763   11.202 -10.50677 15.55146 
1 1 1   16   37    6 o   26.255   7.1448   10.780   5.2734   10.586   8.1630   10.919   6.9085   25.856   10.371   26.654   9.8303 -0.7987003 14.28968 
1 1 1   17    0    0 -  129.895   4.0957  169.543   10.564  166.644   14.350  172.974   15.609  128.704   5.5974  131.086   5.9805 0.000000 0.000000 
1 1 1   17    0    1 o   63.530   3.9441   41.310   4.9375   41.705   7.0356   40.926   6.9310   63.832   5.5927   63.228   5.5628 0.000000 0.000000 
1 1 1   17    0    2 o  263.518   4.2025  696.000   22.123  699.607   31.447  692.466   31.128  264.193   5.9582  262.842   5.9282 0.000000 0.000000 
1 1 1   17    0    3 o  255.084   5.0630  647.916   24.033  666.959   42.831  639.166   29.034  257.644   8.3312  252.523   5.7554 0.000000 0.000000 
1 1 1   17    0    4 o  135.447   3.6002  181.290   9.0270  192.542   16.319  176.330   10.836  138.322   5.9224  132.573   4.0953 0.000000 0.000000 
1 1 1   17    0    5 o   61.019   4.2582   38.352   5.0984   36.263   7.1698   40.489   7.2514   59.245   6.1706   62.793   5.8697 0.000000 0.000000 
1 1 1   17    0    6 o  339.462   5.2800  1155.58   35.804  1166.97   51.161  1144.65   50.123  341.098   7.5075  337.827   7.4264 0.000000 0.000000 
1 1 1   17    0    7 o  234.497   4.7272  550.334   20.742  556.587   36.417  547.331   25.236  235.331   7.7560  233.663   5.4064 0.000000 0.000000 
1 1 1   17    0    8 o  191.417   3.3463  367.213   12.791  361.401   17.867  373.324   18.320  189.863   4.7117  192.971   4.7531 0.000000 0.000000 
1 1 1   17    0    9 f  440.639   6.7873  1950.19   59.739  1975.87   85.562  1925.76   83.445  443.460   9.6572  437.818   9.5398 0.000000 0.000000 
1 1 1   17    0   10 o  303.578   5.8177  931.175   33.627  943.528   41.852  908.675   56.484  306.666   6.8313  300.490   9.4190 0.000000 0.000000 
1 1 1   17    0   11 o  273.272   4.3529  748.851   23.759  758.095   34.034  740.064   33.182  274.914   6.1969  271.630   6.1148 0.000000 0.000000 
1 1 1   17    0   12 o  100.448   3.8404  102.443   6.9831  103.205   8.3354  100.651   12.789  101.297   4.1292   99.600   6.4764 0.000000 0.000000 
1 1 1   17    0   13 o  289.497   5.5633  846.338   30.638  854.505   38.060  831.300   51.643  291.749   6.5300  287.244   9.0089 0.000000 0.000000 
1 1 1   17    0   14 o  212.175   3.5428  450.964   14.999  465.738   21.835  437.763   20.640  215.457   5.0733  208.893   4.9464 0.000000 0.000000 
1 1 1   17    0   15 o  220.013   4.4011  488.782   18.312  479.532   31.231  493.628   22.606  218.231   7.1726  221.796   5.1021 0.000000 0.000000 
1 1 1   17    0   16 o  156.796   2.8862  246.449   9.0177  249.865   13.235  243.488   12.320  157.796   4.2004  155.796   3.9595 0.000000 0.000000 
1 1 1   17    0   17 o   61.834   3.2710   39.124   3.9359   37.878   6.0715   40.027   5.1691   60.857   5.0559   62.812   4.1518 0.000000 0.000000 
1 1 1   17    0   18 o   68.811   4.4482   50.879   4.8549   44.999   10.244   52.583   5.5133   65.461   8.0235   72.160   3.8432 0.000000 0.000000 
1 1 1   17    0   19 o   30.004   5.9084   12.947   3.4148   5.4778   5.5811   17.416   4.3172   19.406   10.474   40.601   5.4714 0.000000 0.000000 
1 1 1   17    0   20 o  131.179   2.6948  173.082   7.0446  163.427   10.041  182.439   9.8856  127.543   3.9447  134.816   3.6724 0.000000 0.000000 
1 1 1   17    0   21 o   96.027   4.0022   92.878   7.6576   92.878   7.6576  ?   ?    96.027   4.0022  ?   ?  0.000000 0.000000 
1 1 1   17    0   22 o  108.541   2.5816  118.318   5.5343  119.216   8.4577  117.646   7.3186  108.862   3.8955  108.219   3.3887 0.000000 0.000000 
1 1 1   17    0   23 o  155.237   2.8701  241.984   8.8639  242.840   13.127  241.266   12.018  155.461   4.2288  155.014   3.8817 0.000000 0.000000 
1 1 1   17    0   24 o  203.709   4.1445  421.947   15.976  407.209   27.081  429.814   19.785  200.670   6.7645  206.747   4.7906 0.000000 0.000000 
1 1 1   17    0   25 o   14.198   6.3063   1.3455   3.4405   1.9353   5.9448   1.0484   4.2188   15.574   9.7019   12.821   8.0591 0.000000 0.000000 
1 1 1   17    0   26 o  214.693   4.4931  465.271   17.712  468.789   32.127  463.735   21.229  214.794   7.4984  214.591   4.9523 0.000000 0.000000 
1 1 1   17    0   27 o   79.702   2.9002   64.050   4.4118   65.157   7.3763   63.433   5.5049   80.108   4.6363   79.296   3.4856 0.000000 0.000000 
1 1 1   17    0   28 o   30.201   6.6624   12.001   3.4976   10.447   5.8012   12.889   4.3840   26.978   10.993   33.424   7.5296 0.000000 0.000000 
1 1 1   17    0   29 o  114.329   3.1155  131.776   6.9428  130.075   8.9042  134.415   11.088  113.521   3.9322  115.137   4.8337 0.000000 0.000000 
1 1 1   17    0   30 o   73.316   2.8646   55.298   4.0212   52.278   6.5228   57.149   5.1071   71.486   4.6013   75.145   3.4133 0.000000 0.000000 
1 1 1   17    0   31 o   69.656   3.4795   51.071   4.1371   47.857   8.1020   52.204   4.8118   67.565   6.0890   71.746   3.3692 0.000000 0.000000 
1 1 1   17    0   32 o   24.267   7.5645   9.1521   3.5822   6.1702   9.9820   9.5930   3.8379   20.991   12.820   27.543   8.0333 0.000000 0.000000 
1 1 1   17    0   33 o   55.849   5.2933   34.711   4.0245   33.310   9.5024   35.018   4.4426   53.321   9.8661   58.376   3.8390 0.000000 0.000000 
1 1 1   17    0   34 o   27.758   8.3549   10.241   4.5976   19.350   8.5816   6.5737   5.4450   35.798   13.056   19.719   10.429 0.000000 0.000000 
1 1 1   17    0   35 f   17.116   11.191   2.6244   9.1123   2.6244   9.1123  ?   ?    17.116   11.191  ?   ?  0.000000 0.000000 
1 1 1   17    0   36 f   15.448   10.494  -0.4446   9.3681  -0.4446   9.3681  ?   ?    15.448   10.494  ?   ?  0.000000 0.000000 
1 1 1   17    1    0 o  227.977   4.5945  524.945   19.961  509.715   33.412  533.397   24.891  225.264   7.4339  230.690   5.4015 0.000000 0.000000 
1 1 1   17    1    1 o  324.655   3.8667  1055.39   24.845  1055.60   37.975  1055.24   32.852  324.651   5.8485  324.658   5.0595 -0.7720947E-02 7.733319 
1 1 1   17    1    2 o  163.398   2.1398  267.091   6.9926  266.144   9.8334  268.060   9.9455  163.105   3.0144  163.691   3.0379 -0.5855560 4.279673 
1 1 1   17    1    3 o  452.745   4.9057  2054.03   44.414  2032.51   62.159  2076.47   63.483  450.328   6.9016  455.162   6.9737 -4.833679 9.811420 
1 1 1   17    1    4 o  212.562   2.5138  452.099   10.686  453.139   15.168  451.074   15.058  212.804   3.5639  212.320   3.5461 0.4846802 5.027508 
1 1 1   17    1    5 o  418.674   4.5541  1756.06   38.124  1732.02   53.189  1781.47   54.673  415.734   6.3970  421.615   6.4838 -5.881012 9.108274 
1 1 1   17    1    6 o  405.793   4.7770  1650.09   38.336  1655.75   58.819  1645.92   50.546  406.321   7.2380  405.264   6.2362 1.056976 9.553978 
1 1 1   17    1    7 o  130.984   2.6352  173.225   6.8150  160.847   10.282  182.925   9.1014  126.763   4.0556  135.204   3.3658 -8.440620 5.270335 
1 1 1   17    1    8 o   90.253   2.4671   81.933   4.4064   84.658   5.8792   78.441   6.6562   91.979   3.1959   88.527   3.7594 3.452759 4.934293 
1 1 1   17    1    9 f  290.262   3.5002  842.376   20.074  833.748   26.349  854.308   30.988  288.532   4.5660  291.992   5.3064 -3.459778 7.000468 
1 1 1   17    1   10 o  173.976   2.3822  302.011   8.1897  308.850   12.660  297.090   10.740  175.653   3.6036  172.298   3.1166 3.354874 4.764346 
1 1 1   17    1   11 o  301.758   3.6134  913.662   21.633  903.164   32.628  921.896   28.898  300.167   5.4350  303.348   4.7631 -3.181061 7.226836 
1 1 1   17    1   12 o  252.605   3.3468  639.333   16.906  630.980   23.660  648.046   24.165  250.921   4.7146  254.288   4.7515 -3.366364 6.693619 
1 1 1   17    1   13 o  215.716   2.5180  465.998   10.863  464.053   15.328  467.961   15.398  215.264   3.5602  216.169   3.5617 -0.9044495 5.035943 
1 1 1   17    1   14 o  246.086   3.0090  607.833   14.692  599.923   22.145  614.052   19.635  244.617   4.5264  247.555   3.9658 -2.937836 6.017921 
1 1 1   17    1   15 o  223.613   2.5746  500.975   11.514  501.935   16.310  500.021   16.257  223.826   3.6435  223.400   3.6384 0.4267273 5.149118 
1 1 1   17    1   16 o  136.269   2.2287  187.107   5.8726  190.534   7.4487  181.479   9.5466  137.956   2.6997  134.582   3.5468 3.373505 4.457327 
1 1 1   17    1   17 o   57.457   2.4411   33.341   2.7832   36.625   3.8429   29.719   4.0363   60.465   3.1778   54.450   3.7064 6.015026 4.882236 
1 1 1   17    1   18 o  163.430   2.3963  266.660   7.8087  255.596   10.561  280.006   11.598  159.712   3.3062  167.148   3.4695 -7.435455 4.792524 
1 1 1   17    1   19 o  128.406   1.8678  165.024   4.7938  162.577   6.6433  167.682   6.9243  127.416   2.6069  129.396   2.6756 -1.980080 3.735655 
1 1 1   17    1   20 o  245.056   2.7877  602.651   13.663  606.647   19.409  598.728   19.235  245.859   3.9473  244.252   3.9376 1.607834 5.575450 
1 1 1   17    1   21 o  204.423   2.8218  419.375   11.533  411.688   16.061  427.559   16.571  202.495   3.9658  206.351   4.0153 -3.856125 5.643597 
1 1 1   17    1   22 o   63.223   2.1187   40.066   2.6774   39.894   3.7189   40.252   3.8577   63.085   2.9475   63.362   3.0442 -0.2770157 4.237317 
1 1 1   17    1   23 o   86.522   1.8732   74.544   3.2312   67.785   4.3807   82.608   4.7851   82.247   2.6632   90.798   2.6350 -8.550583 3.746433 
1 1 1   17    1   24 o   89.631   1.8919   80.244   3.3841   76.253   4.6035   84.937   4.9918   87.218   2.6391   92.044   2.7116 -4.826385 3.783874 
1 1 1   17    1   25 f  109.272   1.8451  119.655   4.0317  122.687   5.7590  116.740   5.6460  110.630   2.6028  107.914   2.6160 2.716286 3.690247 
1 1 1   17    1   26 o  106.165   2.1389  113.155   4.5413  114.707   6.4654  111.644   6.3801  106.883   3.0245  105.447   3.0253 1.436745 4.277840 
1 1 1   17    1   27 o  102.963   1.8339  106.358   3.7763  104.735   5.3074  108.023   5.3741  102.167   2.5974  103.759   2.5897 -1.592407 3.667878 
1 1 1   17    1   28 o   74.092   2.1776   55.115   3.1731   54.541   4.1184   55.954   4.9778   73.659   2.7955   74.524   3.3397 -0.8652267 4.355300 
1 1 1   17    1   29 o   25.414   4.7194   7.1832   2.5708   3.7174   3.9680   9.6904   3.3749   20.546   7.4624   30.282   5.7795 -9.735939 9.438745 
1 1 1   17    1   30 o   58.830   2.2207   35.022   2.6072   33.723   3.7682   36.215   3.6110   57.758   3.2621   59.901   3.0141 -2.142956 4.441378 
1 1 1   17    1   31 o   66.409   2.0382   44.671   2.6927   43.830   3.9981   45.369   3.6427   65.795   3.0383   67.022   2.7175 -1.227592 4.076322 
1 1 1   17    1   32 o   54.920   2.5018   30.780   2.7469   32.044   3.9284   29.571   3.8423   56.033   3.5054   53.807   3.5704 2.225838 5.003603 
1 1 1   17    1   33 o   21.045   4.9670   4.7576   2.4686   5.4432   3.4737   4.0580   3.5089   22.161   7.0096   19.929   7.0392 2.232374 9.933990 
1 1 1   17    1   34 o   56.852   5.1375   38.827   4.6013   41.084   5.3157   32.082   9.1891   62.713   4.2381   50.991   9.3602 11.72211 10.27494 
1 1 1   17    1   35 o   52.097   6.8326   35.096   6.8311   37.114   10.161   33.431   9.2274   53.155   9.9266   51.038   9.3914 2.116844 13.66513 
1 1 1   17    1   36 o   33.058   7.6941   15.279   7.0162   28.501   10.167   3.2593   9.6942   43.416   11.517   22.700   10.205 20.71633 15.38820 
1 1 1   17    2    0 o  382.402   5.9090  1466.72   45.144  1466.07   63.737  1467.36   63.951  382.319   8.3444  382.484   8.3688 0.000000 0.000000 
1 1 1   17    2    1 f  290.497   3.2356  844.332   18.793  831.340   26.176  858.152   26.997  288.194   4.5413  292.800   4.6102 -4.606232 6.471253 
1 1 1   17    2    2 f  160.082   2.1300  256.296   6.8184  251.877   9.5449  260.902   9.7437  158.673   3.0077  161.490   3.0168 -2.817535 4.259985 
1 1 1   17    2    3 o  213.301   2.5174  454.798   10.733  442.168   14.874  468.520   15.503  210.215   3.5378  216.387   3.5823 -6.171707 5.034765 
1 1 1   17    2    4 o  176.574   2.4558  312.093   8.5537  311.229   13.229  312.715   11.213  176.355   3.7507  176.793   3.1712 -0.4382782 4.911658 
1 1 1   17    2    5 o  308.523   4.2112  953.346   24.449  954.533   42.523  952.760   29.882  308.569   6.8904  308.477   4.8434 0.9158325E-01 8.422318 
1 1 1   17    2    6 o  169.694   2.6900  288.173   8.6519  288.261   14.829  288.127   10.653  169.691   4.3695  169.696   3.1388 -0.4638672E-02 5.380048 
1 1 1   17    2    7 o  474.662   5.5707  2250.95   52.020  2318.91   81.796  2204.80   67.408  480.501   8.5115  468.822   7.1891 11.67932 11.14132 
1 1 1   17    2    8 o  209.089   3.0361  437.735   12.036  437.787   14.826  437.634   20.612  209.147   3.5443  209.030   4.9304 0.1173859 6.072118 
1 1 1   17    2    9 o  158.993   2.2964  252.452   7.2310  249.282   9.5524  256.707   11.066  157.834   3.0261  160.151   3.4549 -2.317047 4.592764 
1 1 1   17    2   10 o  239.213   2.9608  572.853   14.019  574.081   21.430  571.935   18.534  239.413   4.4756  239.012   3.8773 0.4014435 5.921509 
1 1 1   17    2   11 o  375.894   4.4418  1417.18   33.037  1420.12   50.566  1414.99   43.639  376.146   6.7216  375.642   5.8086 0.5041809 8.883683 
1 1 1   17    2   12 o  116.712   2.6327  137.813   6.0091  129.225   9.3861  143.778   7.8224  113.580   4.1319  119.843   3.2636 -6.263161 5.265351 
1 1 1   17    2   13 o  239.588   2.7322  574.706   13.088  564.028   18.222  586.083   18.810  237.293   3.8396  241.883   3.8882 -4.589752 5.464457 
1 1 1   17    2   14 o  145.685   2.0956  212.928   6.0657  208.408   9.0643  216.594   8.1628  144.272   3.1414  147.099   2.7746 -2.826782 4.191270 
1 1 1   17    2   15 o  120.383   1.8621  145.065   4.4832  145.901   6.3455  144.232   6.3349  120.729   2.6280  120.036   2.6388 0.6927414 3.724166 
1 1 1   17    2   16 o  117.007   1.9691  137.405   4.5848  140.725   6.2247  133.468   6.7785  118.563   2.6251  115.450   2.9357 3.113243 3.938180 
1 1 1   17    2   17 o  110.266   1.8204  121.193   4.0054  113.677   5.4448  130.056   5.9130  106.558   2.5549  113.974   2.5940 -7.416237 3.640891 
1 1 1   17    2   18 o  168.846   2.4421  283.477   8.1997  265.985   10.911  306.169   12.428  162.921   3.3487  174.771   3.5556 -11.85085 4.884255 
1 1 1   17    2   19 o  136.705   2.1154  186.316   5.6585  182.924   7.2532  191.591   9.0447  135.148   2.6834  138.262   3.2709 -3.114304 4.230768 
1 1 1   17    2   20 o   59.030   2.3492   34.663   2.7521   32.882   3.6354   37.053   4.2119   57.275   3.1736   60.786   3.4646 -3.510090 4.698413 
1 1 1   17    2   21 o   93.255   2.3072   86.987   4.2970   93.543   6.2427   81.083   5.9236   96.588   3.2316   89.921   3.2938 6.666939 4.614358 
1 1 1   17    2   22 o  123.619   2.0076  151.471   4.8693  161.632   7.7793  144.925   6.2437  126.967   3.0635  120.271   2.5957 6.696434 4.015300 
1 1 1   17    2   23 o  183.208   2.3821  336.965   8.6781  334.870   12.967  338.665   11.679  182.659   3.5494  183.758   3.1780 -1.098877 4.764221 
1 1 1   17    2   24 o  183.003   2.2378  335.840   8.1866  343.064   11.805  329.146   11.363  184.892   3.1923  181.114   3.1370 3.778473 4.475680 
1 1 1   17    2   25 o  107.329   1.9376  114.861   4.1256  110.704   5.4552  120.415   6.3057  105.088   2.5955  109.570   2.8775 -4.481979 3.875159 
1 1 1   17    2   26 o   64.247   2.4494   41.310   3.1325   47.378   4.5876   36.008   4.2878   68.660   3.3408   59.835   3.5830 8.825321 4.898859 
1 1 1   17    2   27 o   52.654   2.5323   27.914   2.6636   29.665   3.7865   26.199   3.7475   54.298   3.4868   51.010   3.6733 3.288155 5.064648 
1 1 1   17    2   28 o   73.455   2.1418   53.720   3.0934   51.321   3.9845   57.358   4.9078   71.449   2.7883   75.462   3.2518 -4.013336 4.283620 
1 1 1   17    2   29 o   44.914   2.7198   20.406   2.4418   19.634   3.4527   21.179   3.4539   44.054   3.9187   45.774   3.7727 -1.720100 5.439635 
1 1 1   17    2   30 o   29.171   3.9898   9.0625   2.2427   8.8082   3.1770   9.3151   3.1664   28.732   5.7317   29.611   5.5517 -0.8788090 7.979519 
1 1 1   17    2   31 o   33.005   3.3358   11.300   2.1864   10.185   3.1669   12.315   3.0223   31.368   5.0480   34.641   4.3622 -3.273417 6.671673 
1 1 1   17    2   32 o   25.998   4.6277   7.6541   2.5082   10.325   3.4549   4.6780   3.6471   30.829   5.8161   21.168   7.1998 9.661018 9.255465 
1 1 1   17    2   33 o   20.866   4.9267   4.5595   2.4767   3.0156   3.4695   6.1639   3.5368   18.337   6.9238   23.396   7.0108 -5.058851 9.853399 
1 1 1   17    2   34 o   41.764   6.1946   17.553   4.3487   14.179   4.9016   30.029   9.4257   34.953   7.2543   48.574   10.043 -13.62109 12.38925 
1 1 1   17    2   35 o   34.568   8.1691   18.202   6.7219   15.967   10.103   19.977   9.0036   32.204   11.886   36.931   11.210 -4.726582 16.33828 
1 1 1   17    2   36 o   29.339   11.439   0.0000   0.0000  ?   ?    13.429   9.6814  ?   ?    29.339   11.439      ?      ? 
1 1 1   17    2   37 o   27.792   11.262   0.0000   0.0000  ?   ?    13.301   9.7646  ?   ?    27.792   11.262      ?      ? 
1 1 1   17    3    0 o  290.372   4.5931  844.741   26.627  831.891   36.884  858.727   38.480  288.073   6.4089  292.671   6.5813 0.000000 0.000000 
1 1 1   17    3    1 o  129.236   2.0345  167.028   5.2575  171.447   7.5092  162.779   7.3634  130.912   2.8680  127.560   2.8863 3.352562 4.068929 
1 1 1   17    3    2 o  372.181   4.3984  1383.45   32.267  1412.80   50.317  1362.96   42.053  375.467   6.7006  368.895   5.6998 6.572327 8.796891 
1 1 1   17    3    3 o  367.725   4.3442  1354.65   31.617  1355.35   48.323  1354.13   41.808  367.759   6.5700  367.691   5.6853 0.6808472E-01 8.688327 
1 1 1   17    3    4 o  180.972   2.2652  327.458   8.1950  320.858   11.377  334.577   11.815  179.079   3.1764  182.865   3.2304 -3.786774 4.530489 
1 1 1   17    3    5 o  266.094   3.2350  710.272   17.095  696.576   25.618  721.265   22.952  263.758   4.8564  268.430   4.2752 -4.672119 6.470072 
1 1 1   17    3    6 o   73.064   2.6499   52.712   3.8109   57.325   6.0438   49.667   4.9099   75.678   3.9931   70.450   3.4846 5.227997 5.299784 
1 1 1   17    3    7 f  158.275   2.3105  250.593   7.2651  249.964   9.7237  251.388   10.931  158.056   3.0760  158.494   3.4483 -0.4378662 4.620937 
1 1 1   17    3    8 o  235.576   3.1593  555.713   14.885  554.361   21.062  557.062   21.040  235.289   4.4757  235.863   4.4601 -0.5736694 6.318606 
1 1 1   17    3    9 o  295.547   3.5715  873.379   20.832  885.883   32.289  864.463   27.266  297.311   5.4302  293.782   4.6406 3.529480 7.142972 
1 1 1   17    3   10 o  221.552   2.5926  491.372   11.488  491.021   16.258  491.722   16.234  221.473   3.6704  221.632   3.6624 -0.1586304 5.185107 
1 1 1   17    3   11 o   75.039   2.5876   56.225   3.8165   55.588   4.9451   57.163   6.0016   74.522   3.3179   75.556   3.9716 -1.033188 5.175166 
1 1 1   17    3   12 o  158.999   2.0923  252.604   6.6473  242.698   9.1660  263.593   9.6543  155.717   2.9432  162.280   2.9746 -6.563324 4.184529 
1 1 1   17    3   13 o  163.621   2.9543   0.0000   0.0000  ?   ?   267.990   9.6678  ?   ?   163.621   2.9543      ?      ? 
1 1 1   17    3   14 o  242.023   2.9682  585.039   14.163  599.273   22.081  575.089   18.461  244.471   4.5162  239.575   3.8528 4.895813 5.936319 
1 1 1   17    3   15 o  222.628   2.5689  495.892   11.427  481.675   15.744  511.720   16.612  219.266   3.5901  225.990   3.6753 -6.724747 5.137791 
1 1 1   17    3   16 o  190.729   2.2829  364.307   8.7070  360.290   12.183  368.501   12.449  189.656   3.2118  191.802   3.2452 -2.145813 4.565847 
1 1 1   17    3   17 o  177.119   2.3289  315.129   8.2053  322.852   11.121  305.903   12.156  179.527   3.0974  174.712   3.4788 4.814926 4.657893 
1 1 1   17    3   18 o  269.668   3.4996  728.157   18.831  764.800   27.810  697.134   25.589  275.889   5.0401  263.447   4.8566 12.44229 6.999239 
1 1 1   17    3   19 o  204.112   2.5783  418.289   10.445  422.000   13.968  413.582   15.731  205.177   3.4038  203.047   3.8737 2.129730 5.156694 
1 1 1   17    3   20 o   78.767   1.9455   62.170   3.0636   60.093   4.3301   64.251   4.3351   77.447   2.7955   80.086   2.7065 -2.639198 3.891040 
1 1 1   17    3   21 o   89.788   2.3073   80.918   4.1392   78.367   5.9232   83.353   5.7866   88.397   3.3503   91.179   3.1732 -2.781929 4.614560 
1 1 1   17    3   22 o  139.929   1.9575  195.900   5.4712  202.372   7.9842  190.170   7.5122  142.100   2.8094  137.758   2.7266 4.341507 3.914943 
1 1 1   17    3   23 o  148.119   2.2463  219.180   6.6400  233.793   9.7883  206.723   9.0374  152.671   3.2057  143.568   3.1474 9.102509 4.492514 
1 1 1   17    3   24 o  103.056   1.8358  106.040   3.7762  113.776   5.5526   99.384   5.1508  106.539   2.6059   99.574   2.5864 6.964645 3.671550 
1 1 1   17    3   25 o   87.765   1.9166   77.251   3.3631   77.964   4.7097   76.510   4.8040   88.181   2.6705   87.348   2.7499 0.8327942 3.833197 
1 1 1   17    3   26 o  102.772   2.2524  103.711   4.5539  119.276   7.2817   93.713   5.8360  108.938   3.3421   96.606   3.0205 12.33230 4.504784 
1 1 1   17    3   27 o   55.166   2.3454   30.602   2.5874   30.846   3.6918   30.367   3.6272   55.380   3.3332   54.951   3.3004 0.4288673 4.690707 
1 1 1   17    3   28 o   36.764   3.7079   13.512   2.6670   15.042   4.3267   12.575   3.3870   38.354   5.6404   35.174   4.8146 3.180786 7.415874 
1 1 1   17    3   29 o   57.963   2.2698   33.860   2.6310   33.501   3.6858   34.234   3.7568   57.652   3.1966   58.275   3.2233 -0.6233215 4.539635 
1 1 1   17    3   30 f   98.471   2.0900   97.762   3.9347   98.161   6.6217   97.544   4.8920   98.495   3.3614   98.447   2.4846 0.4866028E-01 4.179966 
1 1 1   17    3   31 o   22.349   4.5984   5.4166   2.1824   5.8900   3.1126   4.9589   3.0609   23.218   6.4668   21.481   6.5392 1.737230 9.196757 
1 1 1   17    3   32 o   37.161   3.3788   14.340   2.5063   15.598   3.6054   13.164   3.4864   38.774   4.6493   35.548   4.9038 3.225883 6.757509 
1 1 1   17    3   33 o   38.691   3.3425   15.696   2.5768   17.317   3.6648   14.111   3.6240   40.752   4.4965   36.629   4.9468 4.122887 6.684992 
1 1 1   17    3   34 o   34.307   6.2910   16.081   4.3580   18.115   4.9824   9.4576   8.9908   40.683   6.1235   27.931   10.991 12.75204 12.58195 
1 1 1   17    3   35 o   25.634   6.5406   8.5312   4.2615   9.6967   4.8417   4.5236   8.9780   27.816   8.1707   23.453   10.216 4.363279 13.08124 
1 1 1   17    3   36 o   40.137   11.793   0.0000   0.0000  ?   ?    25.598   10.084  ?   ?    40.137   11.793      ?      ? 
1 1 1   17    3   37 o   29.174   11.411   0.0000   0.0000  ?   ?    15.328   9.6495  ?   ?    29.174   11.411      ?      ? 
1 1 1   17    4    0 o  428.722   6.6036  1844.10   56.549  1824.70   78.971  1864.51   81.013  426.417   9.2696  431.027   9.4077 0.000000 0.000000 
1 1 1   17    4    1 o  425.799   5.0004  1815.44   42.072  1804.25   55.298  1830.83   64.831  424.321   6.5160  427.277   7.5865 -2.955963 10.00070 
1 1 1   17    4    2 o  306.860   3.4043  941.652   20.874  918.877   28.794  966.878   30.305  302.958   4.7522  310.762   4.8759 -7.803101 6.808636 
1 1 1   17    4    3 o  239.192   2.9657  573.944   14.101  560.265   21.004  585.167   19.026  236.579   4.4390  241.806   3.9341 -5.226852 5.931428 
1 1 1   17    4    4 o  248.065   3.2580  616.040   16.164  613.075   22.753  619.062   22.966  247.463   4.5973  248.667   4.6177 -1.204193 6.516039 
1 1 1   17    4    5 o  167.606   2.5160  281.021   8.4303  284.324   12.129  277.935   11.725  168.557   3.5980  166.655   3.5178 1.902100 5.031957 
1 1 1   17    4    6 f  445.425   5.2197  1992.64   46.103  2007.05   61.447  1974.08   69.736  447.367   6.8676  443.483   7.8623 3.884155 10.43932 
1 1 1   17    4    7 o  239.552   2.7566  574.391   13.207  577.498   18.768  571.342   18.588  240.193   3.9068  238.911   3.8901 1.282593 5.513285 
1 1 1   17    4    8 o  325.381   3.8970  1053.77   24.883  1024.96   32.020  1097.68   39.537  319.867   5.0053  330.895   5.9743 -11.02820 7.793907 
1 1 1   17    4    9 o  114.672   2.2533  132.081   5.1186  135.353   6.8332  127.899   7.7263  116.303   2.9377  113.042   3.4174 3.260895 4.506546 
1 1 1   17    4   10 o  199.971   2.4139  400.057   9.6508  392.994   13.438  407.581   13.869  198.150   3.3908  201.792   3.4365 -3.641464 4.827720 
1 1 1   17    4   11 o  229.340   2.8682  527.471   13.043  532.392   17.389  521.140   19.722  230.588   3.7706  228.092   4.3232 2.495743 5.736468 
1 1 1   17    4   12 o   92.563   2.6235   89.161   4.4520   77.094   7.8035   94.985   5.4207   87.708   4.4486   97.419   2.7822 -9.710579 5.246921 
1 1 1   17    4   13 o  131.594   2.4449  171.619   5.8939  177.883   10.864  169.007   7.0161  133.242   4.0770  129.947   2.6996 3.295074 4.889765 
1 1 1   17    4   14 o  126.087   2.0244  159.373   5.0834  141.206   7.1276  178.180   7.2522  118.757   3.0009  133.417   2.7179 -14.65972 4.048740 
1 1 1   17    4   15 o  328.285   3.6149  1081.87   23.734  1082.92   33.602  1080.82   33.529  328.444   5.1153  328.128   5.1092 0.3159485 7.229828 
1 1 1   17    4   16 o  368.398   4.0358  1364.47   29.735  1361.00   41.947  1367.97   42.158  367.930   5.7004  368.866   5.7146 -0.9363098 8.071591 
1 1 1   17    4   17 o  154.768   2.2794  239.354   7.0431  229.990   9.6166  250.188   10.344  151.516   3.1734  158.021   3.2730 -6.504288 4.558882 
1 1 1   17    4   18 o  191.877   2.9466  370.245   11.141  374.456   14.605  364.385   17.230  193.242   3.7790  190.512   4.5221 2.729935 5.893248 
1 1 1   17    4   19 o  153.418   2.1446  235.462   6.5128  233.307   8.5964  238.367   9.9785  152.615   2.8164  154.220   3.2351 -1.604935 4.289286 
1 1 1   17    4   20 o  108.871   1.8152  116.873   3.9207  103.501   5.1691  134.990   6.0164  101.654   2.5425  116.089   2.5913 -14.43482 3.630301 
1 1 1   17    4   21 o   90.522   2.2977   82.185   4.1586   81.607   5.9424   82.739   5.8218   90.207   3.2938   90.838   3.2045 -0.6308517 4.595404 
1 1 1   17    4   22 o   66.345   2.1643   44.076   2.8700   46.008   4.1446   42.297   3.9780   67.740   3.0592   64.951   3.0623 2.789368 4.328561 
1 1 1   17    4   23 o   56.597   2.5563   32.373   2.8548   30.743   4.3487   33.607   3.7845   55.317   3.9307   57.878   3.2694 -2.561035 5.112635 
1 1 1   17    4   24 f  117.005   1.8596  137.205   4.3511  139.469   6.2133  135.025   6.0950  117.952   2.6338  116.058   2.6259 1.893410 3.719175 
1 1 1   17    4   25 o  166.107   2.1205  276.854   7.0446  277.879   9.9970  275.843   9.9286  166.412   3.0037  165.803   2.9941 0.6090851 4.241078 
1 1 1   17    4   26 o  146.622   3.0761  212.257   7.9253  207.413   9.1748  226.497   15.731  143.685   3.1927  149.559   5.2590 -5.873840 6.152299 
1 1 1   17    4   27 o   60.326   2.4377   36.344   2.9105   34.811   3.8154   38.478   4.5013   58.837   3.2424   61.814   3.6410 -2.976982 4.875431 
1 1 1   17    4   28 o   74.448   2.1921   55.757   3.1880   56.066   5.0913   55.557   4.0888   74.562   3.4141   74.333   2.7503 0.2291260 4.384133 
1 1 1   17    4   29 o  115.280   1.8396  133.548   4.2398  136.196   6.0994  131.072   5.8978  116.381   2.6204  114.180   2.5827 2.201538 3.679250 
1 1 1   17    4   30 o   74.062   1.8584   54.853   2.7418   48.950   3.7116   61.943   4.0677   69.701   2.6625   78.422   2.5935 -8.721718 3.716870 
1 1 1   17    4   31 o   85.594   1.7918   73.960   3.0658   73.801   4.4035   74.110   4.2710   85.492   2.5754   85.697   2.4919 -0.2050171 3.583623 
1 1 1   17    4   32 f   32.150   4.0298   11.064   2.5228   9.5789   3.4808   12.707   3.6615   29.508   6.1048   34.793   5.2619 -5.284513 8.059548 
1 1 1   17    4   33 o   21.058   5.5687   4.2910   2.9841   4.1851   3.5660   4.5383   5.4508   20.090   7.0961   22.026   8.5840 -1.936081 11.13734 
1 1 1   17    4   34 o   26.954   6.8264   8.4624   4.2064   8.1638   4.7891   9.4704   8.7990   26.074   8.2288   27.834   10.894 -1.760271 13.65280 
1 1 1   17    4   35 o   38.846   6.3640   21.999   5.0784   26.851   6.1836   11.945   8.9013   48.788   6.3371   28.903   11.038 19.88557 12.72793 
1 1 1   17    4   36 o   22.719   10.205   0.0000   0.0000  ?   ?    4.0018   9.6751  ?   ?    22.719   10.205      ?      ? 
1 1 1   17    4   37 o   24.783   10.675   0.0000   0.0000  ?   ?    9.6047   9.5983  ?   ?    24.783   10.675      ?      ? 
1 1 1   17    5    0 o  270.685   4.2943  730.299   23.124  778.887   34.686  691.428   31.025  278.738   6.2290  262.633   5.9131 0.000000 0.000000 
1 1 1   17    5    1 o  478.978   5.9880  2301.51   57.339  2262.18   79.716  2343.68   82.535  474.755   8.3955  483.201   8.5405 -8.445587 11.97601 
1 1 1   17    5    2 o   68.514   3.0409   47.041   4.1609   44.303   5.9007   49.750   5.8683   66.526   4.4348   70.501   4.1619 -3.975021 6.081848 
1 1 1   17    5    3 o  144.245   2.3691  208.138   6.8327  210.347   9.8029  206.051   9.5286  144.988   3.3806  143.502   3.3200 1.486450 4.738251 
1 1 1   17    5    4 o  153.526   2.4502  235.577   7.5182  228.066   10.402  243.792   10.879  150.968   3.4451  156.085   3.4849 -5.116974 4.900324 
1 1 1   17    5    5 f  247.698   3.4610  613.476   16.166  611.602   19.786  617.240   28.037  247.188   4.0021  248.208   5.6478 -1.019714 6.922067 
1 1 1   17    5    6 o  232.168   2.6969  539.505   12.523  538.320   17.646  540.708   17.774  231.911   3.8044  232.424   3.8237 -0.5127869 5.393894 
1 1 1   17    5    7 o  523.614   5.6707  2753.75   59.385  2752.24   83.909  2755.26   84.059  523.471   8.0147  523.756   8.0246 -0.2844849 11.34149 
1 1 1   17    5    8 f  224.969   2.8449  502.895   12.567  487.495   16.179  526.318   19.953  220.683   3.6656  229.255   4.3517 -8.572067 5.689814 
1 1 1   17    5    9 o  342.907   4.0754  1176.15   27.579  1162.28   36.078  1195.64   42.778  340.549   5.2970  345.264   6.1950 -4.714203 8.150861 
1 1 1   17    5   10 o  110.144   2.2424  122.359   4.8704  127.740   6.4568  115.256   7.4185  112.984   2.8574  107.305   3.4568 5.679337 4.484861 
1 1 1   17    5   11 o  205.971   2.8088  424.868   11.568  423.354   16.165  426.456   16.560  205.599   3.9313  206.344   4.0128 -0.7451172 5.617630 
1 1 1   17    5   12 o  150.138   2.0154  225.579   6.0512  222.786   8.4813  228.475   8.6362  149.192   2.8424  151.084   2.8581 -1.892365 4.030884 
1 1 1   17    5   13 o  169.503   2.3452  287.888   7.8355  286.631   12.144  288.784   10.256  169.166   3.5892  169.840   3.0194 -0.6739502 4.690316 
1 1 1   17    5   14 o  245.829   3.0094  605.173   14.622  610.403   22.511  601.356   19.232  246.699   4.5624  244.958   3.9256 1.741241 6.018834 
1 1 1   17    5   15 o  158.406   2.0585  250.324   6.5063  264.554   9.6108  238.285   8.8401  162.543   2.9564  154.269   2.8652 8.274460 4.116953 
1 1 1   17    5   16 o  163.326   2.2752  265.507   7.2766  275.516   11.629  259.067   9.3283  165.812   3.5067  160.840   2.8999 4.972549 4.550445 
1 1 1   17    5   17 o  153.009   2.2000  234.074   6.6254  237.073   10.363  232.000   8.6164  153.813   3.3686  152.204   2.8305 1.608521 4.399968 
1 1 1   17    5   18 o  143.883   2.6987  207.326   7.7659  207.326   7.7659  ?   ?   143.883   2.6987  ?   ?       ?      ? 
1 1 1   17    5   19 o   28.725   4.2685   8.6349   2.4280   11.471   3.4274   5.7778   3.4399   33.775   5.0739   23.676   6.8656 10.09938 8.537024 
1 1 1   17    5   20 o  120.253   1.9502  142.539   4.6149  157.612   7.3421  132.694   5.9336  125.409   2.9273  115.097   2.5776 10.31190 3.900393 
1 1 1   17    5   21 o  122.057   2.4045  149.165   5.7932  151.203   8.9724  147.708   7.5865  122.741   3.6550  121.373   3.1253 1.367500 4.809013 
1 1 1   17    5   22 o  135.156   2.0951  182.456   5.5661  179.596   7.2063  186.686   8.7638  133.877   2.6914  136.436   3.2117 -2.558334 4.190269 
1 1 1   17    5   23 o  128.572   1.8901  164.921   4.8457  175.286   7.2015  156.347   6.5503  132.241   2.7229  124.903   2.6221 7.337814 3.780172 
1 1 1   17    5   24 o  201.149   2.3985  406.255   9.6489  403.550   13.612  408.988   13.679  200.475   3.3950  201.823   3.3888 -1.347748 4.796932 
1 1 1   17    5   25 o  126.766   1.8852  160.164   4.7614  172.394   7.1240  150.289   6.4012  131.107   2.7169  122.426   2.6143 8.680298 3.770412 
1 1 1   17    5   26 o  128.529   2.5401  168.158   6.3415  175.229   8.1563  157.352   10.084  132.085   3.0875  124.974   4.0343 7.111404 5.080174 
1 1 1   17    5   27 o   65.219   2.1661   42.664   2.8208   41.300   3.8579   44.231   4.1349   64.107   3.0090   66.331   3.1169 -2.223801 4.332275 
1 1 1   17    5   28 o   75.362   2.1628   55.842   3.1891   63.526   5.1897   51.179   4.0424   79.393   3.2684   71.331   2.8336 8.062630 4.325671 
1 1 1   17    5   29 o   89.004   2.0637   79.943   3.6646   82.405   5.0600   77.228   5.3146   90.475   2.7963   87.534   3.0357 2.940468 4.127360 
1 1 1   17    5   30 o   48.967   2.6829   24.355   2.5902   24.388   4.0138   24.331   3.3906   48.931   4.1015   49.003   3.4596 -0.7209015E-01 5.365704 
1 1 1   17    5   31 o   41.641   3.5307   18.205   2.6475   17.487   4.8991   18.502   3.1465   40.708   6.0173   42.573   3.6955 -1.864525 7.061480 
1 1 1   17    5   32 o   42.941   3.0479   19.021   2.6080   21.411   3.7940   16.880   3.5908   45.538   4.1658   40.344   4.4502 5.193920 6.095766 
1 1 1   17    5   33 o   41.459   4.0073   18.553   3.1017   18.768   3.7914   18.116   5.3932   42.361   4.4751   40.558   6.6488 1.803520 8.014554 
1 1 1   17    5   34 o   28.614   6.4914   10.782   4.1864   12.041   4.7526   6.4202   8.8438   31.857   7.5625   25.372   10.553 6.484230 12.98278 
1 1 1   17    5   35 o   52.570   5.5698   32.784   5.1053   32.222   6.0615   34.154   9.4704   54.092   5.6029   51.048   9.6281 3.044033 11.13970 
1 1 1   17    5   36 o   48.937   10.833   0.0000   0.0000  ?   ?    35.183   10.321  ?   ?    48.937   10.833      ?      ? 
1 1 1   17    6    0 o  147.385   3.5894  219.111   9.8881  220.945   12.071  215.371   17.240  148.441   4.0727  146.328   5.9117 0.000000 0.000000 
1 1 1   17    6    1 o  307.241   3.9235  945.575   24.109  943.893   34.036  947.269   34.155  306.967   5.5440  307.515   5.5534 -0.5475464 7.847070 
1 1 1   17    6    2 o  303.284   3.8798  921.370   23.533  923.036   33.335  919.715   33.227  303.557   5.4908  303.012   5.4828 0.5458069 7.759499 
1 1 1   17    6    3 o  273.418   3.5431  748.649   19.375  750.807   27.479  746.516   27.322  273.809   5.0179  273.027   5.0036 0.7823792 7.086298 
1 1 1   17    6    4 o  288.687   3.2277  834.176   18.632  822.611   26.007  846.369   26.704  286.635   4.5367  290.740   4.5925 -4.105225 6.455407 
1 1 1   17    6    5 o  299.416   3.3304  897.753   19.944  899.606   28.254  895.913   28.155  299.724   4.7133  299.109   4.7066 0.6151123 6.660860 
1 1 1   17    6    6 o  120.420   2.0582  145.096   4.9568  145.650   6.9866  144.536   7.0337  120.651   2.8954  120.188   2.9261 0.4630661 4.116476 
1 1 1   17    6    7 o  332.547   3.6631  1107.94   24.361  1100.34   34.199  1115.76   34.710  331.392   5.1599  333.701   5.2007 -2.308624 7.326132 
1 1 1   17    6    8 o  152.542   2.1122  232.593   6.4386  226.949   8.8866  238.829   9.3414  150.598   2.9504  154.486   3.0234 -3.888702 4.224443 
1 1 1   17    6    9 o  296.848   3.5688  883.200   20.973  884.561   27.767  881.393   32.003  297.157   4.6721  296.538   5.3961 0.6187744 7.137660 
1 1 1   17    6   10 o  252.138   3.3087  636.967   16.682  635.900   23.389  638.072   23.802  251.927   4.6420  252.349   4.7160 -0.4219360 6.617332 
1 1 1   17    6   11 o  206.852   2.6175  428.879   10.743  425.561   16.217  431.474   14.340  206.119   3.9339  207.586   3.4541 -1.466873 5.235095 
1 1 1   17    6   12 o  127.042   1.9179  161.458   4.8715  164.324   7.0017  158.770   6.7822  128.133   2.7322  125.951   2.6924 2.182198 3.835867 
1 1 1   17    6   13 o  166.073   2.3109  276.370   7.5577  275.173   11.751  277.215   9.8698  165.745   3.5449  166.401   2.9657 -0.6554413 4.621896 
1 1 1   17    6   14 o  122.179   1.8658  149.427   4.5591  149.515   6.4712  149.340   6.4241  122.214   2.6475  122.144   2.6297 0.7058716E-01 3.731556 
1 1 1   17    6   15 o   93.332   1.9840   87.108   3.6667   87.994   5.6065   86.445   4.8470   93.739   2.9905   92.926   2.6080 0.8131714 3.967931 
1 1 1   17    6   16 o  240.181   2.7349  578.206   13.134  586.478   18.827  570.363   18.332  241.850   3.8922  238.512   3.8430 3.337784 5.469756 
1 1 1   17    6   17 o  125.583   2.0080  156.019   4.9620  168.362   7.8671  147.864   6.3944  129.644   3.0341  121.521   2.6310 8.122467 4.015958 
1 1 1   17    6   18 o  226.626   3.2012  514.111   13.618  510.977   16.585  520.599   23.861  225.733   3.6736  227.520   5.2437 -1.786789 6.402436 
1 1 1   17    6   19 o   91.216   1.9119   83.691   3.4707   87.827   4.7551   78.975   5.0774   93.648   2.5388   88.785   2.8594 4.862274 3.823830 
1 1 1   17    6   20 o   65.150   2.4524   40.464   3.0876   50.949   5.2612   34.956   3.8134   71.255   3.6918   59.046   3.2292 12.20954 4.904783 
1 1 1   17    6   21 o   65.275   2.8598   42.493   3.7095   45.443   5.6399   40.243   4.9245   67.246   4.1935   63.304   3.8896 3.942432 5.719648 
1 1 1   17    6   22 o  168.179   2.3113  284.028   7.6880  285.935   10.164  281.477   11.754  168.879   3.0092  167.480   3.5090 1.399048 4.622604 
1 1 1   17    6   23 o  127.012   1.9018  160.537   4.8099  174.201   7.2282  149.678   6.4437  131.822   2.7417  122.203   2.6365 9.618950 3.803649 
1 1 1   17    6   24 o   56.775   2.7417   31.755   2.9974   34.771   5.0612   30.125   3.7199   58.774   4.3056   54.775   3.3956 3.999496 5.483490 
1 1 1   17    6   25 o  108.293   1.8524  117.581   4.0114  119.351   5.7329  115.884   5.6150  109.090   2.6276  107.495   2.6117 1.594330 3.704782 
1 1 1   17    6   26 o   53.122   2.8022   28.432   2.9767   28.226   4.2377   28.632   4.1823   52.929   4.0032   53.316   3.9221 -0.3873825 5.604381 
1 1 1   17    6   27 o  127.221   2.1144  162.781   5.3746  160.156   7.7366  165.229   7.4719  126.213   3.0649  128.229   2.9135 -2.016426 4.228745 
1 1 1   17    6   28 o   43.851   3.2502   19.439   2.7362   19.832   4.5777   19.221   3.4130   44.102   5.1899   43.600   3.9140 0.5024071 6.500363 
1 1 1   17    6   29 o   71.674   1.9771   51.630   2.8304   55.404   4.1041   48.206   3.9087   74.172   2.7666   69.176   2.8252 4.995628 3.954212 
1 1 1   17    6   30 o   75.332   1.9011   57.234   2.8636   56.791   4.0850   57.662   4.0154   75.038   2.7219   75.627   2.6548 -0.5891953 3.802193 
1 1 1   17    6   31 f   20.885   4.9449   4.4383   2.3983   5.2850   3.7773   3.8664   3.1042   22.266   7.3271   19.504   6.6423 2.761837 9.889729 
1 1 1   17    6   32 o   30.656   4.9149   10.845   2.8958   11.730   3.6968   9.4405   4.6586   32.769   5.8515   28.543   7.8985 4.225704 9.829869 
1 1 1   17    6   33 o   50.491   3.3471   26.724   3.2108   26.451   3.9643   27.245   5.4743   50.516   3.9238   50.466   5.4238 0.5053711E-01 6.694292 
1 1 1   17    6   34 o   46.342   5.5872   23.298   5.1785   23.298   5.1785  ?   ?    46.342   5.5872  ?   ?       ?      ? 
1 1 1   17    6   35 o   18.240   5.9585  -0.7599   4.5542   0.5070   5.1598  -5.2257   9.6878   17.297   7.6327   19.184   9.1520 -1.887363 11.91710 
1 1 1   17    6   36 o   18.883   6.0863   0.6701   4.5850   0.8940   5.3043   0.0085   9.1187   17.441   7.7122   20.324   9.4177 -2.883190 12.17254 
1 1 1   17    7    0 o  178.993   3.2192  321.282   11.503  324.112   16.068  318.307   16.474  179.811   4.4741  178.175   4.6299 0.000000 0.000000 
1 1 1   17    7    1 o  332.220   3.9591  1105.15   26.009  1101.71   34.277  1109.82   39.931  331.657   5.1676  332.784   5.9995 -1.126587 7.918241 
1 1 1   17    7    2 o  365.329   4.3249  1337.18   31.254  1334.34   41.238  1341.02   47.907  364.933   5.6501  365.724   6.5496 -0.7908325 8.649861 
1 1 1   17    7    3 o  245.650   3.0481  604.700   14.823  608.153   19.642  600.134   22.591  246.486   3.9844  244.814   4.6139 1.671524 6.096124 
1 1 1   17    7    4 o  291.730   3.5281  850.175   20.295  839.219   26.485  865.759   31.587  289.497   4.5744  293.963   5.3726 -4.466492 7.056177 
1 1 1   17    7    5 o   84.822   2.5821   72.780   4.2953   76.401   5.6339   67.753   6.6377   87.376   3.2239   82.267   4.0343 5.109871 5.164197 
1 1 1   17    7    6 o   86.450   2.2228   74.624   3.8372   80.730   5.5615   69.077   5.3011   89.819   3.0960   83.082   3.1903 6.736916 4.445542 
1 1 1   17    7    7 o  269.768   3.0500  728.732   16.455  734.263   23.419  723.339   23.126  270.778   4.3244  268.759   4.3024 2.019806 6.100050 
1 1 1   17    7    8 o  285.376   3.1890  815.544   18.199  806.610   25.479  824.849   26.002  283.783   4.4891  286.969   4.5305 -3.186340 6.377932 
1 1 1   17    7    9 o  330.043   4.7092  1086.90   30.181  1066.85   38.177  1120.32   49.285  326.150   5.8526  333.936   7.3794 -7.786316 9.418498 
1 1 1   17    7   10 o  244.439   3.2117  598.587   15.696  592.535   21.870  605.015   22.541  243.170   4.4969  245.707   4.5869 -2.537292 6.423487 
1 1 1   17    7   11 o  171.929   2.1704  295.912   7.4631  296.549   10.575  295.279   10.534  172.114   3.0721  171.745   3.0667 0.3685760 4.340794 
1 1 1   17    7   12 o  110.593   1.9249  122.263   4.2548  128.050   6.1406  116.919   5.9010  113.108   2.7145  108.079   2.7300 5.028481 3.849825 
1 1 1   17    7   13 o  108.807   2.2986  118.371   4.9897  121.194   7.3556  115.964   6.7910  110.002   3.3434  107.611   3.1554 2.390526 4.597254 
1 1 1   17    7   14 o  124.624   1.8957  155.171   4.7203  163.516   6.8547  147.645   6.5096  127.805   2.6817  121.444   2.6801 6.360680 3.791358 
1 1 1   17    7   15 o  209.918   2.6410  442.364   10.999  436.141   16.577  447.259   14.702  208.565   3.9741  211.271   3.4794 -2.706406 5.282022 
1 1 1   17    7   16 o  143.989   2.0975  207.166   5.9635  210.706   9.2338  204.632   7.8110  145.025   3.1835  142.953   2.7320 2.071198 4.195092 
1 1 1   17    7   17 o   96.672   2.0463   93.511   3.9544   90.626   5.4849   96.634   5.7063   95.121   2.8831   98.223   2.9047 -3.101547 4.092667 
1 1 1   17    7   18 o  108.088   1.9833  116.708   4.2092  115.386   5.4416  118.676   6.6415  107.345   2.5346  108.832   3.0513 -1.486603 3.966669 
1 1 1   17    7   19 o  145.003   2.0868  209.870   5.9799  205.495   7.8358  215.972   9.2535  143.221   2.7355  146.783   3.1521 -3.561920 4.173603 
1 1 1   17    7   20 o   50.099   2.6274   25.185   2.6324   24.878   3.6907   25.503   3.7556   49.789   3.7063   50.410   3.7251 -0.6203880 5.254822 
1 1 1   17    7   21 o  144.961   2.3214  210.584   6.7246  215.214   9.7494  206.382   9.2876  146.474   3.3280  143.449   3.2372 3.025177 4.642788 
1 1 1   17    7   22 o  217.408   2.5360  472.372   10.990  498.615   16.376  450.870   14.823  222.857   3.6740  211.958   3.4967 10.89896 5.072016 
1 1 1   17    7   23 o   50.184   2.7063   25.469   2.6970   22.324   3.8545   28.486   3.7751   47.112   4.0908   53.256   3.5443 -6.144604 5.412662 
1 1 1   17    7   24 o  128.374   2.0371  164.460   5.1502  169.941   8.0754  160.702   6.6866  130.137   3.1027  126.610   2.6406 3.526566 4.074240 
1 1 1   17    7   25 o  137.154   2.1588  187.227   5.7721  196.204   9.3611  181.719   7.3318  139.726   3.3498  134.582   2.7239 5.143661 4.317502 
1 1 1   17    7   26 o  137.101   2.4838  188.001   6.2967  192.038   11.370  186.216   7.5624  138.000   4.1194  136.202   2.7762 1.798035 4.967574 
1 1 1   17    7   27 o   58.722   2.2845   34.706   2.6588   34.757   4.0411   34.667   3.5306   58.734   3.4402   58.710   3.0068 0.2428818E-01 4.569005 
1 1 1   17    7   28 f   50.437   2.9510   25.519   2.7373   26.392   5.0012   25.146   3.2707   50.923   4.9106   49.950   3.2740 0.9737587 5.901933 
1 1 1   17    7   29 o   63.838   2.1030   41.111   2.6848   41.335   3.7825   40.883   3.8115   64.017   2.9543   63.659   2.9937 0.3582077 4.205926 
1 1 1   17    7   30 o   43.058   2.7021   18.847   2.3191   21.070   3.3517   16.806   3.2122   45.517   3.6818   40.599   3.9559 4.918110 5.404180 
1 1 1   17    7   31 o   30.094   4.1041   9.9782   2.3700   11.328   3.1371   8.1841   3.6172   33.060   4.7446   27.129   6.6981 5.931814 8.208279 
1 1 1   17    7   32 o   28.269   6.4788   8.9420   3.5864   8.9420   3.5864  ?   ?    28.269   6.4788  ?   ?       ?      ? 
1 1 1   17    7   33 o   42.585   6.0690   20.628   3.5517   20.240   3.8215   23.091   9.6239   43.994   4.3432   41.176   11.334 2.818264 12.13793 
1 1 1   17    7   34 o   30.674   8.2896   11.657   5.2065   11.657   5.2065  ?   ?    30.674   8.2896  ?   ?       ?      ? 
1 1 1   17    7   35 o   25.772   6.8648   8.4096   4.5686   8.5752   5.3165   7.9421   8.9333   25.927   8.6927   25.617   10.627 0.3095131 13.72962 
1 1 1   17    7   36 o   39.209   6.2966   23.824   5.0572   28.948   6.0794   12.310   9.1123   50.387   6.0326   28.031   11.054 22.35661 12.59328 
1 1 1   17    8    0 o  317.215   6.1141  1018.03   36.860  987.329   62.053  1034.77   45.819  313.253   9.9266  321.178   7.1408 0.000000 0.000000 
1 1 1   17    8    1 o  376.454   4.4579  1414.58   33.022  1386.95   42.818  1455.13   51.876  372.019   5.7549  380.890   6.8099 -8.870850 8.915864 
1 1 1   17    8    2 o  235.857   2.9520  555.416   13.724  548.201   17.897  565.716   21.385  234.024   3.8236  237.689   4.4984 -3.665176 5.903922 
1 1 1   17    8    3 o  265.456   3.2494  705.631   17.066  705.321   22.542  706.047   26.121  265.416   4.2465  265.497   4.9194 -0.8090210E-01 6.498700 
1 1 1   17    8    4 o  149.690   2.3031  224.084   6.8003  223.300   8.9015  225.184   10.539  149.385   2.9794  149.996   3.5130 -0.6105957 4.606275 
1 1 1   17    8    5 o  279.642   3.3938  782.615   18.754  778.682   24.660  788.009   28.883  278.846   4.4218  280.438   5.1496 -1.592407 6.787548 
1 1 1   17    8    6 o  182.804   2.4898  335.362   9.0197  341.252   12.030  327.800   13.632  184.654   3.2573  180.953   3.7666 3.700989 4.979692 
1 1 1   17    8    7 o  172.396   2.4223  299.093   8.2989  315.892   11.326  279.616   12.195  177.662   3.1874  167.129   3.6485 10.53259 4.844689 
1 1 1   17    8    8 o  148.322   2.1942  219.465   6.4491  225.256   9.8663  215.146   8.5216  150.017   3.2884  146.626   2.9059 3.390686 4.388370 
1 1 1   17    8    9 o  219.945   3.3342  476.245   14.023  456.839   17.283  513.643   23.992  213.566   4.0462  226.325   5.3004 -12.75836 6.668307 
1 1 1   17    8   10 f  227.770   2.6447  518.705   12.034  537.628   17.541  501.883   16.539  231.683   3.7857  223.857   3.6941 7.825699 5.289404 
1 1 1   17    8   11 o  223.866   2.5937  501.962   11.613  502.874   16.435  501.053   16.410  224.069   3.6675  223.663   3.6686 0.4060364 5.187382 
1 1 1   17    8   12 o  352.170   3.8630  1244.95   27.204  1230.94   38.028  1259.63   38.932  350.150   5.4302  354.190   5.4959 -4.040436 7.726045 
1 1 1   17    8   13 o   98.979   2.1366   98.489   4.1329   96.227   6.5459   99.988   5.3295   98.016   3.3392   99.942   2.6663 -1.926399 4.273117 
1 1 1   17    8   14 o   34.212   3.9095   11.897   2.5796   9.4775   3.5243   14.690   3.7858   30.170   6.0541   38.253   4.9483 -8.083027 7.819051 
1 1 1   17    8   15 o  169.471   2.1255  286.794   7.1871  299.745   10.612  275.820   9.7683  172.989   3.0673  165.952   2.9431 7.036377 4.250913 
1 1 1   17    8   16 o  111.772   2.0776  124.917   4.6400  130.210   6.7391  120.146   6.3981  114.018   2.9553  109.525   2.9208 4.492958 4.155128 
1 1 1   17    8   17 o  163.112   2.4174  262.665   7.8120  296.226   12.104  238.707   10.227  171.895   3.5208  154.329   3.3134 17.56642 4.834758 
1 1 1   17    8   18 o   79.188   2.1146   62.276   3.3012   59.725   4.2816   66.016   5.1839   77.217   2.7724   81.160   3.1937 -3.942688 4.229162 
1 1 1   17    8   19 o   51.071   2.6516   26.287   2.6893   29.934   3.8102   22.665   3.7965   54.629   3.4874   47.513   3.9952 7.115776 5.303135 
1 1 1   17    8   20 o   85.942   2.1831   74.081   3.7388   73.701   5.5194   74.404   5.0826   85.729   3.2191   86.156   2.9497 -0.4268723 4.366129 
1 1 1   17    8   21 o  161.629   2.6086  250.801   7.5025  287.431   14.844  238.232   8.6949  169.081   4.3895  154.176   2.8198 14.90564 5.217147 
1 1 1   17    8   22 o  142.765   1.9600  204.204   5.5950  208.522   8.0284  200.126   7.8014  144.231   2.7832  141.300   2.7606 2.931015 3.920069 
1 1 1   17    8   23 f   80.769   1.9742   65.389   3.1873   66.244   4.5962   64.597   4.4239   81.275   2.8276   80.264   2.7559 1.011208 3.948402 
1 1 1   17    8   24 o  102.035   1.8691  103.639   3.7996  113.291   5.6856   95.850   5.1076  106.294   2.6745   97.777   2.6119 8.517296 3.738260 
1 1 1   17    8   25 o   97.586   2.1945   95.241   4.2695  100.588   6.3514   90.833   5.7668  100.065   3.1737   95.108   3.0317 4.957092 4.389009 
1 1 1   17    8   26 o  109.020   1.8534  119.223   4.0397  121.298   5.8099  117.281   5.6208  109.935   2.6424  108.106   2.5997 1.829178 3.706874 
1 1 1   17    8   27 o   44.744   2.8196   20.250   2.5210   20.173   3.6387   20.320   3.4961   44.652   4.0745   44.837   3.8987 -0.1843262 5.639248 
1 1 1   17    8   28 o   84.410   2.4008   71.558   4.0137   69.637   5.2879   74.168   6.1650   83.125   3.1807   85.694   3.5971 -2.569191 4.801625 
1 1 1   17    8   29 o   43.860   3.1271   19.872   2.6589   20.732   3.4136   18.545   4.2397   45.199   3.7761   42.520   4.9855 2.679394 6.254172 
1 1 1   17    8   30 o   87.839   2.2343   78.168   3.8394   78.455   6.1009   77.979   4.9404   87.848   3.4724   87.829   2.8125 0.1953888E-01 4.468528 
1 1 1   17    8   31 o   35.817   4.2747   13.589   2.9669   11.251   3.9628   16.571   4.4755   31.974   6.4230   39.660   5.6423 -7.685701 8.549311 
1 1 1   17    8   32 o   19.102   5.4990   2.3222   3.3598   0.7015   4.9998   3.6568   4.5369   17.880   7.7031   20.324   7.8498 -2.443739 10.99803 
1 1 1   17    8   33 o   38.643   4.1918   16.614   3.0036   17.262   3.7846   15.512   4.9370   40.468   4.6760   36.817   6.9584 3.650745 8.383521 
1 1 1   17    8   34 o   15.634   7.1979  -2.1019   5.2174  -2.1019   5.2174  ?   ?    15.634   7.1979  ?   ?       ?      ? 
1 1 1   17    8   35 o   20.589   9.5149   0.0000   0.0000  ?   ?   -0.6497   9.2274  ?   ?    20.589   9.5149      ?      ? 
1 1 1   17    8   36 o   25.691   7.1047   6.7496   4.8616   2.9064   5.6528   17.668   9.5280   19.277   8.2443   32.105   11.573 -12.82790 14.20940 
1 1 1   17    9    0 o  156.658   3.8647  246.660   11.334  246.321   19.779  246.825   13.830  156.450   6.3436  156.866   4.4160 0.000000 0.000000 
1 1 1   17    9    1 o  212.748   2.9689  452.998   12.629  460.844   18.130  445.603   17.601  214.535   4.2254  210.961   4.1717 3.573883 5.937732 
1 1 1   17    9    2 o  307.306   3.4080  945.943   20.945  941.492   29.505  950.464   29.739  306.578   4.8120  308.034   4.8272 -1.455627 6.815980 
1 1 1   17    9    3 o  200.574   2.4258  402.623   9.7306  399.329   13.682  405.994   13.842  199.745   3.4249  201.404   3.4363 -1.659439 4.851608 
1 1 1   17    9    4 o  212.725   2.5134  452.936   10.693  450.138   15.050  455.787   15.195  212.062   3.5485  213.388   3.5604 -1.325806 5.026783 
1 1 1   17    9    5 o  141.223   2.0514  199.574   5.7940  199.000   8.2059  200.144   8.1819  141.021   2.9095  141.426   2.8926 -0.4052277 4.102741 
1 1 1   17    9    6 f  207.620   2.6503  431.445   10.907  430.783   14.484  432.312   16.577  207.452   3.4909  207.789   3.9889 -0.3370361 5.300685 
1 1 1   17    9    7 o  155.334   2.4061  241.323   7.4652  237.740   10.266  245.342   10.875  154.115   3.3307  156.553   3.4732 -2.438263 4.812115 
1 1 1   17    9    8 o  310.811   4.4528  966.630   26.966  955.907   34.362  983.821   43.510  308.707   5.5654  312.915   6.9523 -4.208252 8.905533 
1 1 1   17    9    9 o  178.252   2.5872  312.062   9.0516  410.948   13.795  237.301   11.995  202.588   3.4047  153.916   3.8965 48.67220 5.174443 
1 1 1   17    9   10 o  180.046   2.2415  324.055   8.0642  335.911   11.715  313.378   11.117  183.169   3.1979  176.923   3.1419 6.246475 4.483054 
1 1 1   17    9   11 o  155.867   2.0312  243.092   6.3296  239.140   8.8087  247.312   9.1011  154.559   2.8496  157.175   2.8952 -2.615952 4.062348 
1 1 1   17    9   12 o   66.995   2.2709   45.026   3.0352   46.188   4.1800   43.729   4.4143   67.916   3.0773   66.075   3.3404 1.840752 4.541810 
1 1 1   17    9   13 o   70.005   2.5196   49.972   3.4006   45.614   5.4709   52.716   4.3410   67.454   4.0553   72.556   2.9915 -5.102127 5.039258 
1 1 1   17    9   14 o  141.755   1.9466  201.203   5.5189  200.980   7.7975  201.426   7.8122  141.677   2.7519  141.834   2.7540 -0.1570892 3.893238 
1 1 1   17    9   15 o   46.233   2.7921   21.482   2.5759   22.751   3.6046   20.158   3.6825   47.636   3.7834   44.830   4.1072 2.806477 5.584227 
1 1 1   17    9   16 o   91.034   1.9570   82.362   3.5240   78.980   4.6123   87.107   5.4622   88.813   2.5967   93.254   2.9287 -4.441360 3.914052 
1 1 1   17    9   17 o  156.008   2.4752  240.325   7.1854  254.026   12.935  234.209   8.6414  159.105   4.0649  152.911   2.8256 6.194870 4.950489 
1 1 1   17    9   18 o  190.164   2.4747  362.659   9.3136  362.573   12.314  362.774   14.237  190.178   3.2375  190.151   3.7436 0.2688599E-01 4.949344 
1 1 1   17    9   19 o   77.379   2.0575   59.993   3.1820   60.304   4.5926   59.705   4.4128   77.569   2.9603   77.189   2.8584 0.3804245 4.115087 
1 1 1   17    9   20 o  159.559   2.4497  250.116   7.6437  337.064   11.686  185.097   10.105  183.331   3.1871  135.786   3.7210 47.54501 4.899323 
1 1 1   17    9   21 o  172.113   2.3697  293.503   7.9627  313.709   12.914  281.108   10.114  176.782   3.6524  167.445   3.0202 9.336960 4.739399 
1 1 1   17    9   22 o   90.685   2.0737   82.563   3.7164   83.075   4.9019   81.869   5.6996   91.037   2.6923   90.333   3.1548 0.7035904 4.147370 
1 1 1   17    9   23 o   56.842   2.5994   32.550   2.9374   33.329   3.9719   31.609   4.3641   57.611   3.4472   56.072   3.8915 1.538322 5.198714 
1 1 1   17    9   24 f   80.395   1.9794   64.840   3.1823   65.014   4.5397   64.671   4.4622   80.499   2.8197   80.290   2.7788 0.2085876 3.958847 
1 1 1   17    9   25 o   69.072   2.0682   47.899   2.8493   52.670   4.0789   43.352   3.9820   72.441   2.8153   65.702   3.0304 6.739090 4.136312 
1 1 1   17    9   26 o   48.245   3.1826   23.347   2.9846   22.752   3.7767   24.335   4.8708   47.492   3.9761   48.998   4.9705 -1.505184 6.365132 
1 1 1   17    9   27 o   47.531   2.8592   22.811   2.7146   24.425   3.9387   21.350   3.7464   49.134   4.0081   45.928   4.0786 3.205708 5.718421 
1 1 1   17    9   28 o   48.763   3.3599   24.246   3.2586   24.325   4.3890   24.150   4.8642   48.901   4.4877   48.626   5.0017 0.2750549 6.719858 
1 1 1   17    9   29 o   34.379   3.3233   12.090   2.2832   11.445   3.1730   12.782   3.2878   33.421   4.7470   35.336   4.6522 -1.915344 6.646576 
1 1 1   17    9   30 o   37.621   3.0800   14.556   2.3174   14.584   3.2903   14.528   3.2644   37.653   4.3692   37.588   4.3424 0.6494522E-01 6.160068 
1 1 1   17    9   31 o   41.447   3.3796   17.961   2.6695   18.132   3.3228   17.648   4.4833   41.988   3.9568   40.907   5.4799 1.081200 6.759144 
1 1 1   17    9   32 o   39.583   4.6810   17.684   3.5256   13.544   5.0596   21.591   4.9153   34.155   7.6049   45.011   5.4601 -10.85686 9.361994 
1 1 1   17    9   33 o   20.376   7.9534   0.0000   0.0000  ?   ?    3.8636   4.6831  ?   ?    20.376   7.9534      ?      ? 
1 1 1   17    9   34 o   33.312   6.1574   16.096   4.8080   20.687   5.7929   5.9323   8.6199   42.459   6.8218   24.165   10.253 18.29331 12.31472 
1 1 1   17    9   35 o   38.850   6.2273   23.121   4.9867   28.475   6.0103   11.293   8.9333   50.157   5.9914   27.542   10.919 22.61541 12.45452 
1 1 1   17    9   36 o   34.107   5.9054   19.507   4.8806   24.683   5.6733   4.7697   9.5727   45.946   6.1738   22.268   10.069 23.67849 11.81084 
1 1 1   17   10    0 o  161.214   3.0465  260.834   9.7966  265.548   13.621  255.781   14.101  162.740   4.1910  159.688   4.4226 0.000000 0.000000 
1 1 1   17   10    1 o  294.446   3.5554  867.552   20.670  875.754   31.950  861.648   27.108  295.597   5.4043  293.296   4.6212 2.301392 7.110727 
1 1 1   17   10    2 o  285.386   3.4631  813.711   19.476  829.030   30.380  803.024   25.376  287.616   5.2814  283.155   4.4809 4.461060 6.926118 
1 1 1   17   10    3 o  174.861   2.2366  306.004   7.8218  305.605   11.051  306.404   11.072  174.747   3.1621  174.975   3.1639 -0.2282562 4.473157 
1 1 1   17   10    4 o  322.000   3.5564  1038.85   22.902  1031.95   32.173  1045.95   32.607  320.918   5.0127  323.083   5.0462 -2.165375 7.112786 
1 1 1   17   10    5 o  268.056   3.2473  720.005   17.247  718.256   26.226  721.338   22.894  267.737   4.8976  268.375   4.2653 -0.6380615 6.494594 
1 1 1   17   10    6 o  249.823   3.0712  623.105   15.134  637.533   23.550  612.954   19.754  252.246   4.6681  247.401   3.9922 4.845001 6.142374 
1 1 1   17   10    7 o  230.376   3.0580  530.644   14.067  513.555   19.241  550.263   20.617  226.408   4.2492  234.345   4.3988 -7.936432 6.115994 
1 1 1   17   10    8 o  149.255   2.1888  222.835   6.4672  221.803   8.5476  224.218   9.8909  148.862   2.8710  149.648   3.3047 -0.7859650 4.377641 
1 1 1   17   10    9 o  131.060   2.1200  172.656   5.5274  192.123   7.7871  152.889   7.8470  138.544   2.8103  123.575   3.1750 14.96899 4.240092 
1 1 1   17   10   10 f  275.585   3.8047  754.595   19.488  741.745   23.460  783.201   35.003  272.023   4.3122  279.148   6.2696 -7.125122 7.609368 
1 1 1   17   10   11 f   61.385   2.3792   37.740   2.9173   37.706   4.0251   37.778   4.2341   61.359   3.2800   61.412   3.4473 -0.5334473E-01 4.758417 
1 1 1   17   10   12 o   43.152   3.1214   18.601   2.6818   17.945   3.6004   19.420   4.0195   42.304   4.2554   44.000   4.5676 -1.695862 6.242736 
1 1 1   17   10   13 o  112.568   2.0808  126.248   4.5582  129.676   7.3967  124.148   5.7878  113.777   3.2505  111.360   2.5987 2.416473 4.161632 
1 1 1   17   10   14 o  133.879   2.0582  177.431   5.4167  190.413   8.6089  168.924   6.9691  137.870   3.1221  129.887   2.6828 7.982880 4.116403 
1 1 1   17   10   15 o   85.938   1.9879   73.175   3.3809   68.894   4.4201   79.211   5.2484   82.948   2.6644   88.929   2.9509 -5.980751 3.975797 
1 1 1   17   10   16 o  126.040   1.8543  158.926   4.6714  163.634   6.7505  154.598   6.4712  127.828   2.6405  124.251   2.6041 3.576996 3.708533 
1 1 1   17   10   17 f  123.148   2.2634  149.309   5.2253  159.652   9.2982  144.534   6.3171  126.165   3.6849  120.131   2.6293 6.034454 4.526770 
1 1 1   17   10   18 o   59.979   2.5563   36.222   2.9994   36.734   3.8740   35.457   4.7392   60.531   3.2000   59.427   3.9874 1.103687 5.112678 
1 1 1   17   10   19 o  180.094   2.3498  325.548   8.4167  322.923   12.555  327.691   11.343  179.405   3.4991  180.783   3.1372 -1.377838 4.699512 
1 1 1   17   10   20 o   92.492   2.1470   86.268   3.8713   88.098   4.9784   83.469   6.1574   93.768   2.6546   91.216   3.3752 2.552299 4.294051 
1 1 1   17   10   21 o   51.554   3.1530   26.620   3.2072   27.443   4.9937   26.042   4.1842   52.207   4.7826   50.902   4.1101 1.304955 6.306072 
1 1 1   17   10   22 o   75.106   2.0658   56.630   3.0998   59.314   4.3687   53.908   4.3990   76.906   2.8403   73.306   3.0004 3.600945 4.131567 
1 1 1   17   10   23 o   88.301   2.2065   78.558   3.7872   79.603   4.8362   76.901   6.0898   89.101   2.7139   87.501   3.4798 1.600098 4.412973 
1 1 1   17   10   24 o   22.317   4.8078   4.8520   2.6658   8.1322   3.5347   0.5255   4.0595   27.716   6.4852   16.918   7.0995 10.79854 9.615640 
1 1 1   17   10   25 o   50.565   2.6473   25.711   2.6754   26.792   3.8691   24.722   3.7035   51.581   3.7505   49.549   3.7372 2.031776 5.294620 
1 1 1   17   10   26 o   53.266   2.8378   28.597   2.9741   29.015   4.6576   28.309   3.8646   53.548   4.3490   52.985   3.6469 0.5632706 5.675694 
1 1 1   17   10   27 o   47.804   2.8710   23.344   2.7136   26.904   3.7972   19.629   3.8793   51.614   3.6785   43.993   4.4090 7.620667 5.742020 
1 1 1   17   10   28 o   42.455   3.2224   18.059   2.6053   17.351   3.1986   19.455   4.4910   41.357   3.8671   43.553   5.1558 -2.195961 6.444899 
1 1 1   17   10   29 o   72.218   1.9367   52.620   2.7970   52.449   3.9240   52.797   3.9877   72.103   2.7211   72.333   2.7565 -0.2304306 3.873337 
1 1 1   17   10   30 o   39.219   2.9550   15.817   2.3164   16.271   3.2549   15.350   3.2973   39.813   4.0877   38.624   4.2684 1.189152 5.910045 
1 1 1   17   10   31 o   24.064   5.4552   6.4474   2.9836   5.5765   4.1243   7.4036   4.3214   22.658   7.6563   25.471   7.7731 -2.813223 10.91049 
1 1 1   17   10   32 o   68.852   2.5471   47.601   3.3861   44.280   4.2076   53.704   5.7044   65.750   3.1997   71.955   3.9639 -6.204735 5.094135 
1 1 1   17   10   33 o   20.083   5.6458   3.3826   3.5197   0.7840   5.3606   5.3519   4.6665   18.065   7.8811   22.100   8.0862 -4.034069 11.29152 
1 1 1   17   10   34 o   23.407   6.7791   4.8197   4.5040   2.9703   5.2282   10.142   8.8693   19.501   8.1125   27.313   10.863 -7.811775 13.55817 
1 1 1   17   10   35 o   62.388   5.2273   43.036   6.5225   43.036   6.5225  ?   ?    62.388   5.2273  ?   ?       ?      ? 
1 1 1   17   11    0 o  541.962   8.3141  2957.83   90.024  2954.77  127.120  2960.92  127.508  541.684   11.746  542.240   11.770 0.000000 0.000000 
1 1 1   17   11    1 o  223.400   2.8474  498.845   12.542  505.011   19.498  494.493   16.382  224.552   4.3415  222.249   3.6855 2.302780 5.694834 
1 1 1   17   11    2 o  179.794   2.4801  324.737   8.8252  315.211   13.380  332.073   11.742  177.437   3.7703  182.150   3.2230 -4.712799 4.960147 
1 1 1   17   11    3 o  250.441   3.0686  628.385   15.231  627.028   23.138  629.422   20.232  250.175   4.6243  250.707   4.0351 -0.5319977 6.137242 
1 1 1   17   11    4 o  181.413   2.4146  330.326   8.7204  319.394   12.843  339.676   11.878  178.610   3.5954  184.215   3.2240 -5.605164 4.829159 
1 1 1   17   11    5 o   81.365   2.2946   66.528   3.7179   62.682   5.4137   69.961   5.1149   79.126   3.4210   83.604   3.0590 -4.477768 4.589173 
1 1 1   17   11    6 o  156.214   2.2665  244.867   7.0134  248.578   9.3350  240.057   10.627  157.589   2.9618  154.839   3.4316 2.749649 4.533044 
1 1 1   17   11    7 o  144.803   2.1658  208.593   6.1784  202.634   8.0179  217.304   9.6939  142.285   2.8176  147.322   3.2900 -5.036423 4.331619 
1 1 1   17   11    8 o  361.268   3.9639  1309.90   28.639  1321.24   40.787  1298.88   40.222  362.806   5.6210  359.730   5.5906 3.076477 7.927838 
1 1 1   17   11    9 o  163.689   2.1101  268.254   6.9081  268.466   9.7853  268.043   9.7539  163.753   2.9878  163.625   2.9806 0.1285858 4.220280 
1 1 1   17   11   10 o   75.128   2.8469   59.268   4.0536   67.824   5.2249   46.331   6.4247   82.296   3.1744   67.959   4.7269 14.33713 5.693878 
1 1 1   17   11   11 o  193.254   2.5015  375.358   9.6331  392.401   13.268  356.358   14.009  197.926   3.3517  188.581   3.7143 9.344635 5.002982 
1 1 1   17   11   12 o  154.048   2.0102  237.564   6.1924  234.898   8.6616  240.352   8.8564  153.165   2.8275  154.930   2.8582 -1.765808 4.020479 
1 1 1   17   11   13 o  255.893   3.1312  658.026   15.881  649.815   24.049  664.375   21.147  254.414   4.7263  257.372   4.1083 -2.957825 6.262313 
1 1 1   17   11   14 o   58.575   2.4750   34.459   2.8606   34.839   3.7619   33.938   4.4046   58.970   3.1897   58.180   3.7853 0.7898445 4.950026 
1 1 1   17   11   15 o  129.891   1.8721  168.737   4.8596  163.607   6.7132  174.385   7.0439  127.821   2.6260  131.961   2.6689 -4.139954 3.744182 
1 1 1   17   11   16 o   58.276   2.4576   33.966   2.8608   35.801   4.1733   32.339   3.9294   59.757   3.4919   56.795   3.4593 2.961746 4.915273 
1 1 1   17   11   17 o   53.541   2.6537   29.343   2.7448   38.372   3.9055   20.531   3.8583   61.870   3.1562   45.211   4.2670 16.65897 5.307423 
1 1 1   17   11   18 o  134.030   3.1245   0.0000   0.0000  ?   ?   180.092   8.3755  ?   ?   134.030   3.1245      ?      ? 
1 1 1   17   11   19 o  152.575   2.2045  234.071   6.6435  237.681   8.7707  229.212   10.176  153.993   2.8478  151.156   3.3660 2.836823 4.409020 
1 1 1   17   11   20 o   97.240   2.1233   95.879   4.0477  100.986   5.3115   88.805   6.2513  100.392   2.6454   94.089   3.3220 6.303085 4.246643 
1 1 1   17   11   21 o   89.780   2.2500   80.656   3.9975   82.332   6.1422   79.424   5.2653   90.567   3.3910   88.993   2.9583 1.573853 4.500027 
1 1 1   17   11   22 o  143.115   2.1027  206.021   5.9932  212.580   8.1901  198.460   8.7935  145.598   2.8126  140.633   3.1264 4.964874 4.205360 
1 1 1   17   11   23 o  108.512   1.8736  117.780   4.0610  125.481   5.9122  110.902   5.5877  111.862   2.6426  105.162   2.6567 6.700340 3.747204 
1 1 1   17   11   24 o   77.276   2.0115   59.937   3.1083   58.554   4.3834   61.336   4.4083   76.377   2.8696   78.175   2.8195 -1.798691 4.022955 
1 1 1   17   11   25 o   97.440   2.0022   94.786   3.8502   92.023   5.0183   98.739   6.0029   95.753   2.6204   99.126   3.0279 -3.372467 4.004359 
1 1 1   17   11   26 o  108.790   2.2522  118.219   4.5852  122.062   8.1169  116.418   5.5567  109.941   3.6915  107.638   2.5812 2.302902 4.504396 
1 1 1   17   11   27 o   22.755   4.7564   5.2808   2.4095   7.5137   3.4859   3.2379   3.3342   26.453   6.6025   19.057   6.8485 7.395660 9.512897 
1 1 1   17   11   28 o   93.408   2.2157   88.089   4.1374   84.383   5.7810   91.981   5.9239   91.387   3.1630   95.430   3.1038 -4.043457 4.431467 
1 1 1   17   11   29 o   65.982   2.1464   44.235   2.8216   46.470   3.8917   41.758   4.0969   67.789   2.8704   64.175   3.1920 3.613213 4.292812 
1 1 1   17   11   30 o   29.754   4.1866   10.168   2.3769   12.718   3.1186   6.6329   3.6714   35.091   4.4435   24.416   7.0968 10.67511 8.373171 
1 1 1   17   11   31 o   48.493   2.9371   23.538   2.7279   21.748   3.3501   27.060   4.6993   46.033   3.6388   50.954   4.6113 -4.921009 5.874139 
1 1 1   17   11   32 o   26.208   5.2502   8.1217   2.8593   8.5654   3.6703   7.4368   4.5604   27.281   6.7541   25.135   8.0399 2.145954 10.50037 
1 1 1   17   11   33 o   25.067   8.0706   0.0000   0.0000  ?   ?    7.6377   4.5898  ?   ?    25.067   8.0706      ?      ? 
1 1 1   17   11   34 o   46.543   6.2352   25.867   4.9745   24.261   5.7513   30.637   9.9117   46.440   6.1922   46.645   10.824 -0.2048836 12.47031 
1 1 1   17   11   35 o   17.963   8.4246   0.0000   0.0000  ?   ?   -2.4447   7.6799  ?   ?    17.963   8.4246      ?      ? 
1 1 1   17   12    0 o   30.395   7.7813   11.835   4.1571   10.790   5.1051   13.893   7.1622   28.766   9.8848   32.024   12.020 0.000000 0.000000 
1 1 1   17   12    1 o  123.544   2.0810  153.086   5.1132  149.517   7.5967  156.042   6.9136  122.219   3.1078  124.869   2.7683 -2.650856 4.162024 
1 1 1   17   12    2 o  104.767   2.5638  110.041   4.8968  109.582   9.0136  110.234   5.8326  104.582   4.3094  104.951   2.7787 -0.3686066 5.127555 
1 1 1   17   12    3 o  148.549   2.6887  221.970   7.7964  216.495   12.384  225.565   10.035  146.999   4.2122  150.099   3.3427 -3.099762 5.377351 
1 1 1   17   12    4 o   96.649   2.2607   93.542   4.3682   96.497   6.1751   90.583   6.1799   98.179   3.1448   95.119   3.2485 3.059883 4.521352 
1 1 1   17   12    5 o   93.545   2.2066   87.444   4.0948   86.382   5.4386   88.833   6.2220   92.897   2.9272   94.193   3.3028 -1.296082 4.413272 
1 1 1   17   12    6 o  166.872   2.4473  277.573   8.1418  263.691   10.993  294.442   12.118  162.277   3.3870  171.468   3.5335 -9.191025 4.894660 
1 1 1   17   12    7 o  132.762   2.2223  176.295   5.8968  171.829   8.1581  181.182   8.5331  131.005   3.1137  134.520   3.1717 -3.514969 4.444625 
1 1 1   17   12    8 o  108.367   1.8886  117.452   4.0911  114.734   5.6732  120.395   5.9051  107.063   2.6495  109.671   2.6922 -2.607628 3.777224 
1 1 1   17   12    9 o   97.799   1.9219   95.757   3.7565  100.450   5.3389   91.156   5.2865  100.174   2.6648   95.423   2.7700 4.750465 3.843740 
1 1 1   17   12   10 o  253.421   3.1042  639.176   15.435  619.884   19.844  668.730   24.560  248.679   3.9898  258.162   4.7568 -9.482971 6.208488 
1 1 1   17   12   11 o  233.899   2.8939  547.867   13.374  544.088   17.570  553.074   20.621  232.989   3.7705  234.809   4.3910 -1.820236 5.787701 
1 1 1   17   12   12 o   54.611   2.7417   29.897   2.9336   29.873   3.7856   29.932   4.6413   54.599   3.4668   54.623   4.2485 -0.2426147E-01 5.483443 
1 1 1   17   12   13 o   64.553   2.5649   40.136   3.2015   48.131   5.4254   35.865   3.9655   69.280   3.9156   59.827   3.3141 9.452515 5.129809 
1 1 1   17   12   14 o  134.327   2.0213  180.266   5.3738  177.620   7.0815  183.857   8.2514  133.183   2.6586  135.471   3.0454 -2.288803 4.042596 
1 1 1   17   12   15 o  107.105   1.8504  114.463   3.9564  123.882   5.7907  106.217   5.4181  111.223   2.6032  102.987   2.6305 8.236137 3.700841 
1 1 1   17   12   16 o  123.430   2.1562  150.955   5.2705  141.198   6.9011  164.612   8.1644  118.711   2.9067  128.150   3.1855 -9.439735 4.312307 
1 1 1   17   12   17 o   41.926   3.1279   17.323   2.5951   15.332   3.3847   20.163   4.0425   39.064   4.3323   44.788   4.5129 -5.724106 6.255797 
1 1 1   17   12   18 o  139.442   2.1114  195.310   5.8383  198.045   7.7957  191.817   8.8102  140.579   2.7727  138.304   3.1851 2.275009 4.222883 
1 1 1   17   12   19 o  134.899   2.2180  182.433   5.9824  184.360   8.5812  180.611   8.3446  135.589   3.1644  134.210   3.1088 1.379196 4.436018 
1 1 1   17   12   20 o   33.302   4.7708   12.230   2.9927   14.318   3.7896   8.7695   4.8785   37.694   5.0268   28.911   8.1102 8.782681 9.541691 
1 1 1   17   12   21 f   44.644   3.4439   19.672   3.0133   22.187   4.8716   18.114   3.8350   46.880   5.1958   42.408   4.5216 4.472137 6.887768 
1 1 1   17   12   22 f   94.898   2.0289   90.713   3.8339   97.820   5.3354   83.126   5.5128   98.773   2.7008   91.022   3.0283 7.751297 4.057729 
1 1 1   17   12   23 o  155.311   2.2017  242.982   6.8107  251.941   9.3268  232.748   9.9687  158.423   2.9436  152.199   3.2749 6.222961 4.403398 
1 1 1   17   12   24 o  175.473   2.6487  304.747   8.6957  295.531   10.500  324.871   15.516  171.519   3.0608  179.427   4.3237 -7.907272 5.297408 
1 1 1   17   12   25 o   71.879   2.3970   51.761   3.4365   57.179   5.0543   47.104   4.6864   75.364   3.3533   68.393   3.4261 6.971077 4.793969 
1 1 1   17   12   26 o   55.695   2.6276   30.859   2.8729   33.737   4.5994   29.018   3.6790   57.751   3.9821   53.639   3.4294 4.112164 5.255227 
1 1 1   17   12   27 o   36.171   4.4289   13.708   3.1332   14.941   4.5361   12.583   4.3331   38.044   5.9617   34.298   6.5513 3.745979 8.857782 
1 1 1   17   12   28 o   33.144   4.1736   11.879   2.6184   13.009   3.4106   10.258   4.0862   35.611   4.7887   30.676   6.8371 4.934919 8.347300 
1 1 1   17   12   29 o   54.615   2.2535   30.290   2.4614   30.130   3.4635   30.452   3.4987   54.472   3.1792   54.759   3.1946 -0.2865486 4.506971 
1 1 1   17   12   30 f   59.672   2.3560   35.873   2.7697   33.803   3.5774   38.970   4.3759   57.630   3.1038   61.714   3.5453 -4.084167 4.711947 
1 1 1   17   12   31 o   44.823   3.3007   21.850   2.6820   23.190   3.2474   18.976   4.7569   47.546   3.4150   42.100   5.6495 5.445972 6.601427 
1 1 1   17   12   32 o   14.716   4.6781  -1.0339   2.8307  -1.4381   3.6677  -0.4384   4.4515   13.601   6.1806   15.830   7.0240 -2.229280 9.356153 
1 1 1   17   12   33 o   23.737   4.5813   4.9202   3.0188  -2.7638   4.1514   13.544   4.3978   13.388   6.2613   34.086   6.6895 -20.69843 9.162613 
1 1 1   17   12   34 o   35.792   11.426   0.0000   0.0000  ?   ?    20.092   9.2146  ?   ?    35.792   11.426      ?      ? 
1 1 1   17   12   35 o   25.414   8.2520   0.0000   0.0000  ?   ?    8.6701   4.7912  ?   ?    25.414   8.2520      ?      ? 
1 1 1   17   13    0 f  265.038   5.1213  708.222   25.880  698.932   43.464  713.325   32.213  263.476   8.2661  266.599   6.0483 0.000000 0.000000 
1 1 1   17   13    1 o  165.921   2.4291  275.577   8.0592  270.647   11.269  280.737   11.530  164.404   3.4272  167.439   3.4432 -3.035446 4.858120 
1 1 1   17   13    2 o  138.736   2.2755  192.246   6.3052  183.996   8.6461  201.618   9.2150  135.566   3.1889  141.906   3.2469 -6.340134 4.550950 
1 1 1   17   13    3 o  118.882   2.6443  143.335   6.0581  134.667   9.8416  148.623   7.6870  115.924   4.2448  121.840   3.1545 -5.915756 5.288646 
1 1 1   17   13    4 o  357.151   4.2266  1283.51   29.986  1303.61   40.312  1258.61   44.866  360.383   5.5929  353.920   6.3384 6.462372 8.453196 
1 1 1   17   13    5 o  254.745   3.4906  655.157   17.013  665.817   21.267  636.207   28.355  257.759   4.1253  251.731   5.6321 6.028198 6.981272 
1 1 1   17   13    6 o  256.772   3.1363  662.367   15.987  649.860   23.998  672.344   21.435  254.545   4.7140  258.999   4.1380 -4.454056 6.272547 
1 1 1   17   13    7 o  318.631   3.5170  1018.52   22.408  1005.78   31.302  1031.91   32.093  316.595   4.9435  320.667   5.0040 -4.072723 7.034081 
1 1 1   17   13    8 o  236.794   2.7078  560.313   12.798  538.341   17.433  585.994   18.847  231.783   3.7606  241.806   3.8971 -10.02269 5.415671 
1 1 1   17   13    9 o  115.734   1.9000  133.994   4.3960  139.593   6.3061  128.701   6.1313  118.085   2.6701  113.383   2.7038 4.702202 3.800007 
1 1 1   17   13   10 o  138.956   2.1044  194.486   5.8113  206.699   7.9513  180.483   8.5142  143.680   2.7670  134.233   3.1714 9.446625 4.208854 
1 1 1   17   13   11 o   86.275   1.9302   74.695   3.3215   80.611   4.6801   68.691   4.7147   89.730   2.6079   82.821   2.8463 6.908760 3.860398 
1 1 1   17   13   12 o   70.159   2.3349   49.972   3.2064   52.964   4.2029   45.807   4.9595   72.721   2.8898   67.598   3.6684 5.123604 4.669888 
1 1 1   17   13   13 o  121.246   3.2143  147.299   7.7944  147.299   7.7944  ?   ?   121.246   3.2143  ?   ?       ?      ? 
1 1 1   17   13   14 o  122.816   1.8504  150.976   4.5434  157.179   6.5003  145.051   6.3529  125.283   2.5942  120.349   2.6393 4.933533 3.700842 
1 1 1   17   13   15 o  136.529   1.9139  186.578   5.2240  182.141   7.2620  191.336   7.5205  134.849   2.6926  138.209   2.7207 -3.359451 3.827843 
1 1 1   17   13   16 o   72.910   2.2898   53.226   3.3303   52.333   4.5316   54.276   4.9106   72.252   3.1360   73.569   3.3374 -1.317055 4.579621 
1 1 1   17   13   17 o  102.704   1.9399  105.707   3.9831  101.943   5.6168  109.514   5.6493  100.862   2.7844  104.547   2.7018 -3.684219 3.879762 
1 1 1   17   13   18 o  155.624   2.2096  243.803   6.8272  251.666   9.2061  234.195   10.177  158.452   2.9050  152.796   3.3302 5.655640 4.419207 
1 1 1   17   13   19 o   76.447   2.2971   58.774   3.4788   57.464   5.2650   59.790   4.6346   75.671   3.4789   77.223   3.0008 -1.551102 4.594263 
1 1 1   17   13   20 o  138.264   2.1746  192.406   5.9444  196.143   7.8773  187.463   9.0596  139.864   2.8161  136.664   3.3145 3.199921 4.349300 
1 1 1   17   13   21 o  233.799   2.9379  546.672   13.481  566.743   21.386  533.436   17.367  237.214   4.5078  230.385   3.7690 6.828827 5.875873 
1 1 1   17   13   22 o  179.193   2.6630  325.259   9.1844  331.739   11.581  314.276   15.077  181.762   3.1858  176.624   4.2681 5.137604 5.326007 
1 1 1   17   13   23 o   52.203   3.0023   26.543   3.0780   32.899   4.9530   22.544   3.9287   57.112   4.3362   47.294   4.1535 9.817814 6.004528 
1 1 1   17   13   24 o  108.820   1.8690  118.275   4.0565  126.927   6.0148  111.056   5.4941  112.448   2.6745  105.192   2.6115 7.255859 3.737987 
1 1 1   17   13   25 o   68.693   2.4943   47.691   3.4200   45.869   4.9328   49.378   4.7457   67.403   3.6592   69.982   3.3907 -2.578201 4.988601 
1 1 1   17   13   26 o   81.145   1.9300   66.200   3.1316   68.079   4.4684   64.387   4.3900   82.278   2.7154   80.011   2.7434 2.266869 3.860034 
1 1 1   17   13   27 f   56.271   2.6054   31.533   2.8474   34.454   4.7014   29.840   3.5784   58.215   4.0379   54.326   3.2935 3.888939 5.210712 
1 1 1   17   13   28 o   25.796   4.7691   7.1836   2.4334   6.8052   3.0806   7.8115   3.9681   24.995   6.1877   26.598   7.2589 -1.603191 9.538263 
1 1 1   17   13   29 o   26.578   4.6043   7.5850   2.4331   5.8489   3.1918   9.9933   3.7592   23.047   6.5907   30.109   6.4312 -7.061897 9.208603 
1 1 1   17   13   30 o   25.615   4.5935   6.5218   2.4009   3.7456   2.9956   11.508   4.0146   19.060   6.5251   32.170   6.4672 -13.11039 9.186967 
1 1 1   17   13   31 o   23.173   4.8941   6.4448   2.4909   7.5786   2.9945   3.8979   4.4879   26.015   5.8913   20.332   7.8167 5.682428 9.788165 
1 1 1   17   13   32 o   19.429   5.1945   3.7163   2.7852   4.3902   3.6965   2.8313   4.2362   20.218   7.2164   18.641   7.4736 1.576962 10.38902 
1 1 1   17   13   33 o   49.508   3.9614   26.651   3.8557   28.955   6.1222   25.136   4.9639   50.911   6.0127   48.105   5.1594 2.806046 7.922876 
1 1 1   17   13   34 o   22.377   8.1286   0.0000   0.0000  ?   ?    6.2000   4.7082  ?   ?    22.377   8.1286      ?      ? 
1 1 1   17   14    0 o   52.230   4.2779   27.858   4.1583   27.619   5.0636   28.353   7.2872   51.810   4.9712   52.650   6.9635 0.000000 0.000000 
1 1 1   17   14    1 o  307.675   3.6842  952.294   22.523  972.234   30.356  927.874   33.594  311.333   4.8752  304.017   5.5250 7.316498 7.368371 
1 1 1   17   14    2 o  151.156   2.1612  229.253   6.5161  247.168   9.1796  211.060   9.2510  157.128   2.9211  145.183   3.1860 11.94536 4.322389 
1 1 1   17   14    3 o  163.337   2.7087  259.348   7.9674  285.629   15.330  249.622   9.3258  168.772   4.5417  157.902   2.9530 10.87029 5.417333 
1 1 1   17   14    4 o  171.567   2.7357  287.252   8.4721  312.860   16.198  277.608   9.9402  176.621   4.5854  166.513   2.9848 10.10823 5.471305 
1 1 1   17   14    5 o  106.199   2.0708  112.860   4.3590  113.374   6.6290  112.469   5.7858  106.404   3.1150  105.995   2.7293 0.4086456 4.141537 
1 1 1   17   14    6 o  186.021   2.4412  346.890   8.9941  344.796   13.687  348.483   11.932  185.503   3.6891  186.538   3.1983 -1.034943 4.882454 
1 1 1   17   14    7 o  163.346   2.2614  265.869   7.2785  274.971   11.395  259.596   9.4595  165.676   3.4391  161.016   2.9374 4.659912 4.522802 
1 1 1   17   14    8 o   78.668   2.0667   62.112   3.2429   66.804   4.5616   57.318   4.6112   81.683   2.7923   75.653   3.0476 6.030853 4.133361 
1 1 1   17   14    9 o  169.041   2.3136  286.441   7.7442  287.506   10.265  285.035   11.799  169.428   3.0292  168.655   3.4980 0.7732086 4.627279 
1 1 1   17   14   10 o   88.147   2.1522   78.678   3.6826   81.618   4.7242   74.126   5.8794   90.287   2.6162   86.007   3.4180 4.280464 4.304318 
1 1 1   17   14   11 o  199.887   2.5501  401.567   10.133  390.106   15.067  411.032   13.692  197.247   3.8192  202.527   3.3802 -5.279663 5.100252 
1 1 1   17   14   12 o  171.579   2.2997  294.379   7.8082  290.805   10.290  299.231   11.989  170.378   3.0197  172.780   3.4694 -2.401733 4.599471 
1 1 1   17   14   13 o  101.077   2.2605  102.332   4.5481  102.910   6.7781  101.859   6.1339  101.326   3.3447  100.828   3.0418 0.4980164 4.520993 
1 1 1   17   14   14 f  101.637   1.8675  102.040   3.7694  119.324   5.7149   88.730   5.0148  109.152   2.6179   94.122   2.6640 15.02989 3.734988 
1 1 1   17   14   15 o  129.212   2.0403  165.632   5.2116  177.945   8.1181  156.999   6.7973  133.241   3.0464  125.184   2.7149 8.057571 4.080586 
1 1 1   17   14   16 o   82.447   2.0622   67.706   3.3886   75.892   5.0060   60.782   4.6038   87.021   2.8763   77.873   2.9560 9.147842 4.124403 
1 1 1   17   14   17 o   86.547   1.9262   74.126   3.3119   66.919   4.3879   83.669   5.0490   81.721   2.6846   91.373   2.7629 -9.651260 3.852365 
1 1 1   17   14   18 o  141.633   2.1379  202.141   6.0141  211.574   8.1613  190.932   8.8966  145.293   2.8086  137.974   3.2240 7.318771 4.275794 
1 1 1   17   14   19 f   76.176   2.3712   58.424   3.4971   58.993   4.4338   57.488   5.6887   76.704   2.8902   75.649   3.7600 1.055145 4.742423 
1 1 1   17   14   20 o  127.638   2.1179  161.026   5.2896  174.763   8.5459  152.494   6.7347  131.952   3.2383  123.325   2.7305 8.626938 4.235762 
1 1 1   17   14   21 o   93.051   2.6700   85.696   4.3836   89.941   8.6161   84.213   5.0918   94.468   4.5603   91.634   2.7783 2.833191 5.340027 
1 1 1   17   14   22 o   40.786   3.6050   17.095   2.8834   18.575   3.8326   15.166   4.3770   42.906   4.4663   38.665   5.6601 4.240547 7.210036 
1 1 1   17   14   23 f   97.328   1.9929   95.389   3.8593  106.877   5.4709   84.010   5.4448  103.201   2.6506   91.455   2.9768 11.74530 3.985841 
1 1 1   17   14   24 o  110.799   1.8539  122.928   4.1005  128.871   6.0301  117.816   5.5924  113.275   2.6617  108.322   2.5814 4.953461 3.707884 
1 1 1   17   14   25 o   98.843   2.1081   98.003   4.1598  106.267   6.0746   90.705   5.7082  102.760   2.9557   94.927   3.0066 7.832451 4.216156 
1 1 1   17   14   26 o   71.455   2.0123   51.439   2.8716   55.175   4.0943   47.822   4.0285   74.024   2.7655   68.887   2.9240 5.136871 4.024674 
1 1 1   17   14   27 o   42.984   3.0958   18.944   2.5996   18.509   4.1160   19.233   3.3530   42.470   4.8458   43.497   3.8543 -1.027142 6.191698 
1 1 1   17   14   28 o   39.216   3.3328   15.940   2.5496   16.122   3.2784   15.662   4.0557   39.646   4.1346   38.787   5.2282 0.8588104 6.665510 
1 1 1   17   14   29 o   39.080   3.2309   15.748   2.4558   15.438   3.1176   16.254   3.9865   38.735   4.0243   39.425   5.0558 -0.6904831 6.461857 
1 1 1   17   14   30 o   51.449   2.7345   26.520   2.6972   24.688   3.3202   30.076   4.6252   49.097   3.3813   53.800   4.2985 -4.703487 5.469038 
1 1 1   17   14   31 o   22.893   4.8675   6.3170   2.6405   8.4683   3.2569   2.1903   4.5108   27.396   6.1025   18.391   7.5849 9.004536 9.735069 
1 1 1   17   14   32 o   43.816   3.5982   20.606   3.0795   20.229   3.9453   21.194   4.9267   43.643   4.5199   43.989   5.5999 -0.3460388 7.196416 
1 1 1   17   14   33 f   26.464   6.5759   0.0000   0.0000  ?   ?    8.2841   3.4695  ?   ?    26.464   6.5759      ?      ? 
1 1 1   17   14   34 o   32.484   11.646   0.0000   0.0000  ?   ?    17.956   9.6367  ?   ?    32.484   11.646      ?      ? 
1 1 1   17   15    0 o  187.618   3.2287  353.094   12.091  351.517   16.769  354.802   17.449  187.192   4.4848  188.045   4.6460 0.000000 0.000000 
1 1 1   17   15    1 o  149.956   2.0386  224.719   6.1080  215.585   8.4135  234.899   8.8816  146.741   2.8668  153.171   2.8992 -6.430374 4.077246 
1 1 1   17   15    2 o  160.086   2.2556  256.151   7.1416  259.996   10.984  253.335   9.3994  161.108   3.4089  159.064   2.9546 2.043808 4.511141 
1 1 1   17   15    3 o  211.077   3.1052  440.873   12.053  461.813   22.120  432.030   14.375  214.482   5.1566  207.672   3.4610 6.810471 6.210381 
1 1 1   17   15    4 o   73.918   3.0050   51.658   4.0292   62.254   7.7996   47.801   4.7058   78.758   4.9516   69.079   3.4061 9.679054 6.010003 
1 1 1   17   15    5 o  217.700   3.2382  474.245   13.836  469.273   17.876  481.674   21.851  216.345   4.1314  219.054   4.9875 -2.709534 6.476399 
1 1 1   17   15    6 o  153.066   2.3742  234.706   7.2679  233.877   10.222  235.553   10.336  152.794   3.3450  153.338   3.3702 -0.5443115 4.748408 
1 1 1   17   15    7 o  120.131   2.0053  144.267   4.7838  146.515   7.2330  142.519   6.3780  120.952   2.9900  119.309   2.6729 1.642883 4.010576 
1 1 1   17   15    8 o  146.256   2.1404  214.307   6.2002  213.870   9.4441  214.639   8.2195  146.108   3.2319  146.404   2.8071 -0.2953796 4.280794 
1 1 1   17   15    9 o   79.070   1.9902   62.652   3.1388   63.198   4.2946   62.026   4.5989   79.445   2.7029   78.695   2.9220 0.7490921 3.980405 
1 1 1   17   15   10 o   88.346   2.5396   77.402   3.9849   76.439   4.6509   80.059   7.7278   87.372   2.6616   89.320   4.3259 -1.948257 5.079134 
1 1 1   17   15   11 o  193.739   2.4929  377.370   9.6233  391.706   13.211  361.163   14.046  197.695   3.3413  189.783   3.7006 7.911896 4.985828 
1 1 1   17   15   12 o  114.272   1.8613  130.395   4.2458  124.921   5.7916  136.755   6.2427  111.689   2.5927  116.855   2.6711 -5.165634 3.722519 
1 1 1   17   15   13 o   81.650   2.3324   66.657   3.7066   67.585   5.9933   66.082   4.7169   82.087   3.6506   81.214   2.9040 0.8730621 4.664790 
1 1 1   17   15   14 o   91.048   2.0747   83.802   3.7411   90.027   5.0766   76.404   5.5344   94.797   2.6776   87.299   3.1698 7.497887 4.149331 
1 1 1   17   15   15 o  172.119   2.6695  298.504   9.1489  281.500   13.333  313.634   12.577  167.433   3.9817  176.805   3.5567 -9.371841 5.338902 
1 1 1   17   15   16 o  120.373   1.9120  144.660   4.5943  154.392   6.7538  136.279   6.2679  124.125   2.7206  116.620   2.6873 7.505127 3.824033 
1 1 1   17   15   17 o   30.871   4.5198   9.8432   2.6713   8.9893   3.4920   11.048   4.1477   29.280   6.1578   32.462   6.6178 -3.182627 9.039599 
1 1 1   17   15   18 o   70.190   2.7024   49.644   3.7786   51.620   5.1842   47.405   5.5188   71.701   3.6152   68.679   4.0179 3.022141 5.404884 
1 1 1   17   15   19 o  128.380   2.1382  166.365   5.4079  171.726   7.1274  159.091   8.3023  130.872   2.7230  125.889   3.2975 4.983688 4.276488 
1 1 1   17   15   20 f   72.905   2.1947   53.233   3.1929   51.893   4.3498   54.798   4.7017   71.918   3.0241   73.891   3.1815 -1.972832 4.389440 
1 1 1   17   15   21 o   30.817   4.7534   9.8784   2.7945   9.2295   3.5717   10.903   4.4869   29.586   6.2317   32.048   7.1796 -2.462193 9.506876 
1 1 1   17   15   22 o  187.595   2.4614  353.846   9.1493  353.348   12.138  354.502   13.923  187.514   3.2366  187.676   3.7093 -0.1618042 4.922804 
1 1 1   17   15   23 o   40.508   3.3013   16.605   2.6735   15.992   3.7611   17.231   3.8010   39.746   4.7315   41.270   4.6050 -1.524574 6.602507 
1 1 1   17   15   24 o   92.123   1.9595   84.357   3.5853   93.793   5.4793   77.292   4.7411   96.564   2.8372   87.682   2.7036 8.881386 3.919034 
1 1 1   17   15   25 o   38.205   3.6357   14.880   2.7749   14.513   3.8177   15.292   4.0404   37.717   5.0609   38.692   5.2212 -0.9746780 7.271442 
1 1 1   17   15   26 f   40.246   3.0522   16.502   2.4530   17.761   3.5108   15.301   3.4289   41.766   4.2030   38.727   4.4270 3.038185 6.104380 
1 1 1   17   15   27 o   17.532   4.8757   1.9387   2.4987   3.1920   3.8351   1.0144   3.2937   19.365   7.2877   15.699   6.4791 3.665636 9.751386 
1 1 1   17   15   28 o   47.776   3.0623   22.545   2.8551   28.216   4.7133   19.259   3.5883   52.265   4.5090   43.286   4.1449 8.978622 6.124665 
1 1 1   17   15   29 o   19.208   4.9562   3.2991   2.4486   2.2938   3.1298   4.8854   3.9314   16.896   6.5210   21.519   7.4654 -4.622725 9.912417 
1 1 1   17   15   30 o   48.671   3.0974   24.143   2.7957   23.124   3.3471   26.495   5.0848   47.389   3.5315   49.954   5.0895 -2.565132 6.194736 
1 1 1   17   15   31 o   41.203   3.7195   18.515   2.8610   19.121   3.5190   17.333   4.9135   42.767   4.1142   39.640   6.1977 3.126743 7.438961 
1 1 1   17   15   32 o   27.368   5.6420   8.4923   3.0304   11.996   5.7213   7.1259   3.5728   30.334   8.8729   24.402   6.9713 5.931400 11.28395 
1 1 1   17   15   33 o   38.299   4.8687   0.0000   0.0000  ?   ?    15.999   3.7293  ?   ?    38.299   4.8687      ?      ? 
1 1 1   17   15   34 o   27.627   7.9430   0.0000   0.0000  ?   ?    10.255   4.6237  ?   ?    27.627   7.9430      ?      ? 
1 1 1   17   16    0 o  134.042   2.7596  180.559   7.3671  183.854   10.135  176.869   10.727  135.363   3.7502  132.722   4.0495 0.000000 0.000000 
1 1 1   17   16    1 o  194.939   3.0997  375.215   11.527  362.108   14.183  400.725   19.785  190.083   3.7306  199.796   4.9514 -9.712769 6.199473 
1 1 1   17   16    2 o  111.902   2.1243  125.398   4.7536  125.584   6.7858  125.219   6.6611  111.982   3.0299  111.822   2.9784 0.1598892 4.248648 
1 1 1   17   16    3 o  162.350   2.2714  264.514   7.3008  260.443   11.099  267.620   9.6931  161.227   3.4420  163.474   2.9647 -2.247025 4.542779 
1 1 1   17   16    4 o   62.369   2.9486   41.463   3.4158   31.293   5.5766   47.570   4.3212   55.824   4.9948   68.914   3.1352 -13.09066 5.897297 
1 1 1   17   16    5 o  100.420   1.9100  100.928   3.8341   99.724   5.3268  102.223   5.5231   99.801   2.6687  101.040   2.7331 -1.239479 3.819940 
1 1 1   17   16    6 o  104.832   2.1174  110.828   4.3368  113.801   5.6078  106.404   6.8406  106.612   2.6300  103.051   3.3190 3.560455 4.234725 
1 1 1   17   16    7 o  180.956   2.5674  328.079   9.2850  324.355   12.858  332.138   13.422  179.891   3.5738  182.022   3.6870 -2.131790 5.134788 
1 1 1   17   16    8 o  108.335   2.0887  117.554   4.5256  117.718   6.4059  117.391   6.3945  108.411   2.9545  108.260   2.9533 0.1508255 4.177419 
1 1 1   17   16    9 o  144.050   2.2414  207.826   6.4559  211.583   9.2560  204.267   9.0092  145.316   3.1848  142.784   3.1548 2.531982 4.482809 
1 1 1   17   16   10 o  142.464   2.9105  204.149   8.2707  195.212   11.973  212.307   11.439  139.453   4.2927  145.476   3.9315 -6.022232 5.820963 
1 1 1   17   16   11 o  119.239   2.1679  141.292   5.0303  147.457   8.1916  137.560   6.3736  121.284   3.3770  117.194   2.7193 4.090660 4.335764 
1 1 1   17   16   12 o  202.284   2.5917  411.232   10.392  404.593   15.716  416.389   13.853  200.786   3.9135  203.781   3.3989 -2.995255 5.183422 
1 1 1   17   16   13 o  224.739   2.8348  507.254   12.590  506.266   19.342  507.981   16.585  224.479   4.3082  225.000   3.6856 -0.5206146 5.669549 
1 1 1   17   16   14 o  133.219   2.4879  180.854   6.1965  169.996   10.731  186.285   7.5896  130.091   4.1245  136.347   2.7832 -6.255890 4.975749 
1 1 1   17   16   15 o  146.564   2.9680  219.313   8.0705  206.482   14.183  225.457   9.8142  143.202   4.9522  149.926   3.2730 -6.724777 5.936068 
1 1 1   17   16   16 o  150.557   2.1940  226.466   6.5273  232.516   10.099  222.125   8.5542  152.248   3.3165  148.865   2.8731 3.383194 4.387967 
1 1 1   17   16   17 o  158.143   2.2559  250.807   7.0722  251.392   10.743  250.360   9.3951  158.273   3.3939  158.013   2.9729 0.2601471 4.511813 
1 1 1   17   16   18 o  158.671   2.2792  253.926   7.1734  263.797   9.6617  241.801   10.708  162.166   2.9790  155.176   3.4503 6.990402 4.558410 
1 1 1   17   16   19 o  136.451   2.1661  187.046   5.8104  188.122   7.5639  185.497   9.0754  136.972   2.7611  135.929   3.3383 1.043411 4.332201 
1 1 1   17   16   20 o  127.801   1.9462  163.504   4.9684  174.890   7.2010  153.159   6.8640  132.042   2.7268  123.559   2.7776 8.482819 3.892362 
1 1 1   17   16   21 o   49.158   3.2162   24.793   3.1057   21.574   4.6524   27.381   4.1711   46.180   5.0373   52.136   4.0003 -5.955891 6.432423 
1 1 1   17   16   22 f   90.108   1.9637   81.034   3.5281   89.519   5.2210   73.903   4.7863   94.425   2.7646   85.791   2.7895 8.633583 3.927395 
1 1 1   17   16   23 o   40.966   3.1653   17.036   2.5897   17.601   3.6081   16.435   3.7190   41.686   4.3278   40.247   4.6203 1.438980 6.330595 
1 1 1   17   16   24 o  126.842   1.9969  161.708   5.0416  160.539   6.7940  163.140   7.5211  126.368   2.6882  127.317   2.9537 -0.9495087 3.993817 
1 1 1   17   16   25 o   23.813   4.8621   5.9549   2.5046   7.9036   3.6327   4.1892   3.4578   27.011   6.7390   20.614   7.0104 6.397465 9.724198 
1 1 1   17   16   26 o   35.995   3.3335   13.289   2.3992   13.668   3.4026   12.915   3.3836   36.516   4.6590   35.475   4.7690 1.040798 6.667065 
1 1 1   17   16   27 o   34.977   3.8995   12.737   2.5456   19.188   3.8931   7.9188   3.3645   43.136   4.5127   26.819   6.3607 16.31674 7.798916 
1 1 1   17   16   28 o   39.087   3.3037   15.967   2.5229   16.304   3.2628   15.467   3.9785   39.773   4.1017   38.400   5.1802 1.372967 6.607487 
1 1 1   17   16   29 o   38.288   3.4197   14.998   2.5764   13.293   3.3017   17.654   4.1198   35.652   4.6304   40.924   5.0334 -5.272057 6.839301 
1 1 1   17   16   30 o   56.316   3.3278   33.438   3.7465   32.534   5.2028   34.413   5.3993   55.539   4.6839   57.092   4.7286 -1.552994 6.655687 
1 1 1   17   16   31 o   24.589   5.4780   7.3670   2.9940   6.6940   4.8681   7.7764   3.7970   23.663   8.2978   25.516   7.1542 -1.852615 10.95609 
1 1 1   17   16   32 f   46.924   4.1534   0.0000   0.0000  ?   ?    23.266   3.8979  ?   ?    46.924   4.1534      ?      ? 
1 1 1   17   16   33 o   27.534   6.7410   0.0000   0.0000  ?   ?    9.2023   3.6874  ?   ?    27.534   6.7410      ?      ? 
1 1 1   17   17    0 o   37.193   6.2612   17.619   3.7321   20.320   4.6058   12.454   6.3688   44.073   5.3563   30.314   11.319 0.000000 0.000000 
1 1 1   17   17    1 o  187.299   2.4713  351.271   9.1357  353.412   14.131  349.733   11.975  187.757   3.7631  186.842   3.2045 0.9155579 4.942652 
1 1 1   17   17    2 o  237.558   3.5068  568.140   16.449  558.235   25.246  575.446   21.684  235.668   5.3563  239.447   4.5279 -3.779434 7.013692 
1 1 1   17   17    3 o  144.939   2.2424  211.199   6.4204  215.466   8.4900  205.499   9.8125  146.677   2.8941  143.201   3.4261 3.475937 4.484893 
1 1 1   17   17    4 o   88.210   2.3110   78.520   3.8817   76.107   6.5348   79.836   4.8251   87.128   3.7501   89.292   2.7019 -2.163467 4.622077 
1 1 1   17   17    5 o  174.132   2.4746  303.486   8.6085  295.600   11.845  312.312   12.532  171.744   3.4485  176.520   3.5498 -4.776596 4.949105 
1 1 1   17   17    6 o  229.532   2.6357  527.819   12.093  517.231   16.762  539.312   17.463  227.139   3.6897  231.924   3.7648 -4.785614 5.271434 
1 1 1   17   17    7 o  125.029   1.9025  155.586   4.7396  145.843   6.3757  167.622   7.0862  120.684   2.6415  129.374   2.7386 -8.690842 3.804943 
1 1 1   17   17    8 o  234.415   2.9001  552.851   13.516  537.015   20.078  565.974   18.278  231.289   4.3405  237.542   3.8473 -6.252563 5.800173 
1 1 1   17   17    9 o   96.193   2.0206   92.380   3.8370   90.811   5.0170   94.590   5.9553   95.225   2.6343   97.161   3.0647 -1.935745 4.041267 
1 1 1   17   17   10 o   90.183   2.3267   81.882   4.1739   90.900   5.8694   72.657   5.9367   95.241   3.0813   85.124   3.4871 10.11732 4.653439 
1 1 1   17   17   11 o  175.579   2.3649  309.112   8.2215  309.196   12.545  309.049   10.885  175.566   3.5728  175.591   3.0995 -0.2587891E-01 4.729842 
1 1 1   17   17   12 o  163.120   2.6240  252.442   7.6757  300.148   15.109  235.847   8.9112  172.830   4.3711  153.409   2.9044 19.42065 5.248042 
1 1 1   17   17   13 o  148.415   2.7627  221.411   7.7885  220.412   13.268  221.936   9.6202  148.063   4.4807  148.766   3.2333 -0.7028503 5.525475 
1 1 1   17   17   14 o  105.162   2.1699  109.666   4.4977  117.816   7.0843  104.162   5.8215  108.380   3.2683  101.943   2.8553 6.437164 4.339818 
1 1 1   17   17   15 o  187.972   2.6431  348.232   9.8177  396.805   15.408  315.029   12.739  198.777   3.8756  177.167   3.5951 21.61073 5.286289 
1 1 1   17   17   16 o   90.459   2.1078   80.293   3.7028   75.174   4.6435   89.234   6.1364   86.607   2.6808   94.310   3.2533 -7.703163 4.215534 
1 1 1   17   17   17 o   80.707   2.1041   65.349   3.3662   65.423   4.4742   65.253   5.1099   80.776   2.7695   80.638   3.1684 0.1382065 4.208234 
1 1 1   17   17   18 o   79.573   2.2445   63.723   3.4550   64.260   4.3737   62.831   5.6344   80.057   2.7316   79.089   3.5621 0.9684219 4.488907 
1 1 1   17   17   19 o   77.363   2.4298   60.170   3.5564   60.241   4.3729   60.033   6.1120   77.490   2.8216   77.237   3.9567 0.2533569 4.859684 
1 1 1   17   17   20 o   99.342   2.0716   97.434   4.0428   90.943   5.1792  107.557   6.4678   95.204   2.7201  103.480   3.1252 -8.275665 4.143134 
1 1 1   17   17   21 o   91.544   1.9717   84.128   3.6076   83.926   5.0104   84.346   5.1986   91.436   2.7399   91.652   2.8361 -0.2158203 3.943351 
1 1 1   17   17   22 o  136.356   2.1508  185.886   5.7319  192.206   9.2026  181.879   7.3267  138.160   3.3304  134.551   2.7226 3.609131 4.301650 
1 1 1   17   17   23 o   25.945   4.7671   7.2117   2.4967   7.3472   3.5229   7.0748   3.5389   26.185   6.6994   25.706   6.7839 0.4787998 9.534294 
1 1 1   17   17   24 o   58.119   2.2724   34.077   2.6412   33.537   3.7127   34.631   3.7582   57.651   3.2200   58.586   3.2074 -0.9349403 4.544874 
1 1 1   17   17   25 o   54.826   2.3600   30.487   2.5797   33.140   3.6404   27.812   3.6562   57.257   3.1790   52.396   3.4890 4.861126 4.720081 
1 1 1   17   17   26 o   25.236   4.5400   6.9936   2.2959   7.1182   3.1379   6.8501   3.3681   25.511   6.2016   24.960   6.6323 0.5510063 9.080019 
1 1 1   17   17   27 o   40.282   3.3961   16.760   2.7287   15.353   3.7142   18.410   4.0222   38.446   4.8305   42.118   4.7749 -3.672245 6.792133 
1 1 1   17   17   28 o   57.066   2.5102   33.738   2.7616   34.871   3.5076   31.891   4.4792   58.538   2.9959   55.594   4.0285 2.944496 5.020433 
1 1 1   17   17   29 o   30.969   4.8351   10.946   3.0123   14.406   4.2997   7.6104   4.2215   36.459   5.8965   25.479   7.6643 10.98069 9.670128 
1 1 1   17   17   30 o   29.906   4.9404   10.294   2.8194   11.076   4.6870   9.8504   3.5293   30.367   7.7024   29.445   6.1891 0.9220467 9.880889 
1 1 1   17   17   31 o   40.432   5.0536   20.076   3.2310   17.413   6.7207   20.876   3.6848   36.391   9.2192   44.473   4.1427 -8.082539 10.10715 
1 1 1   17   17   32 o   31.018   6.1999   0.0000   0.0000  ?   ?    11.279   3.7101  ?   ?    31.018   6.1999      ?      ? 
1 1 1   17   17   33 o   22.984   7.0341   0.0000   0.0000  ?   ?    6.7025   3.5354  ?   ?    22.984   7.0341      ?      ? 
1 1 1   17   18    0 o  226.129   4.6133  519.837   19.628  530.735   24.180  498.780   33.610  229.901   5.2650  222.358   7.5769 0.000000 0.000000 
1 1 1   17   18    1 o  113.173   2.5781  130.146   5.2002  124.523   9.8336  132.328   6.1270  111.388   4.4142  114.958   2.6649 -3.570313 5.156188 
1 1 1   17   18    2 o   99.225   1.9092   98.215   3.7810   92.758   5.1485  104.604   5.5707   96.246   2.6747  102.205   2.7253 -5.958656 3.818490 
1 1 1   17   18    3 o  174.927   2.7179  307.375   9.4785  278.222   13.363  336.891   13.446  166.544   4.0119  183.310   3.6677 -16.76627 5.435741 
1 1 1   17   18    4 o  148.723   2.7128  221.356   7.7524  223.518   12.925  220.142   9.6886  149.230   4.3306  148.216   3.2684 1.013977 5.425539 
1 1 1   17   18    5 o   71.087   2.1005   49.834   2.9630   43.568   3.9175   58.210   4.5294   65.947   2.9702   76.227   2.9710 -10.28062 4.201065 
1 1 1   17   18    6 o  191.729   3.0287  372.394   11.458  345.248   17.316  393.537   15.282  185.388   4.6702  198.071   3.8577 -12.68307 6.057464 
1 1 1   17   18    7 o  248.791   3.5468  607.198   16.024  658.311   30.286  587.325   18.884  255.625   5.9238  241.957   3.9024 13.66803 7.093693 
1 1 1   17   18    8 o   74.534   2.3067   55.604   3.4355   53.840   4.7388   57.558   4.9879   73.291   3.2329   75.776   3.2912 -2.484947 4.613378 
1 1 1   17   18    9 o   95.726   1.9964   91.833   3.8149   91.443   5.5642   92.178   5.2404   95.528   2.9124   95.923   2.7316 -0.3950043 3.992894 
1 1 1   17   18   10 f   54.203   2.8747   29.003   2.9995   27.748   3.7265   31.312   5.0548   52.594   3.5427   55.813   4.5283 -3.219395 5.749446 
1 1 1   17   18   11 o   77.929   2.1270   60.861   3.3092   60.714   4.5440   61.028   4.8287   77.834   2.9191   78.024   3.0944 -0.1900482 4.253976 
1 1 1   17   18   12 o   63.218   2.6098   39.497   3.2741   46.361   4.9941   34.323   4.3358   67.961   3.6742   58.475   3.7075 9.486801 5.219686 
1 1 1   17   18   13 o   99.433   2.7701  105.976   4.9099   83.769   8.7734  116.102   5.9245   91.230   4.8084  107.636   2.7521 -16.40631 5.540285 
1 1 1   17   18   14 o   52.422   2.8807   27.620   3.0091   27.728   4.0892   27.494   4.4441   52.544   3.8913   52.299   4.2487 0.2442360 5.761332 
1 1 1   17   18   15 o   83.248   2.0420   69.413   3.3825   68.797   4.5500   70.174   5.0572   82.846   2.7461   83.650   3.0228 -0.8044357 4.083913 
1 1 1   17   18   16 f   83.422   2.1043   70.162   3.4870   73.507   4.7362   66.204   5.1529   85.621   2.7658   81.222   3.1721 4.398582 4.208566 
1 1 1   17   18   17 o  130.063   2.4570  171.979   6.3118  193.749   8.6818  147.572   9.1926  138.954   3.1240  121.171   3.7932 17.78319 4.914034 
1 1 1   17   18   18 o   29.253   5.2008   9.1381   2.9008   9.4237   3.5079   8.5207   5.1586   29.956   6.0669   28.550   8.4490 1.405989 10.40163 
1 1 1   17   18   19 o   63.599   2.5827   41.843   3.1368   45.181   3.9886   36.432   5.0787   67.082   2.9729   60.116   4.2241 6.966793 5.165363 
1 1 1   17   18   20 o  118.619   1.9038  141.146   4.5026  140.356   6.1238  142.076   6.6432  118.274   2.5888  118.964   2.7921 -0.6902771 3.807579 
1 1 1   17   18   21 o   84.512   1.9791   71.797   3.3428   74.431   4.7086   69.122   4.7464   86.084   2.7349   82.940   2.8614 3.143982 3.958146 
1 1 1   17   18   22 f   47.726   3.3138   23.046   3.0453   23.506   5.0600   22.785   3.8132   47.998   5.2710   47.455   4.0177 0.5433197 6.627645 
1 1 1   17   18   23 o   54.135   2.3839   29.577   2.5799   29.686   3.5992   29.462   3.7000   54.245   3.3175   54.024   3.4244 0.2210693 4.767896 
1 1 1   17   18   24 o   31.712   3.8996   10.935   2.3378   7.6874   3.4172   13.793   3.2053   26.643   6.4686   36.780   4.3573 -10.13705 7.799287 
1 1 1   17   18   25 o   16.968   4.7234   1.9591   2.3323   2.1129   3.0281   1.7349   3.6571   16.710   6.4216   17.227   6.9284 -0.5165730 9.446716 
1 1 1   17   18   26 o   59.724   2.1300   36.085   2.5374   34.890   3.4425   37.507   3.7546   58.666   2.9340   60.782   3.0885 -2.115891 4.259953 
1 1 1   17   18   27 o   25.288   5.2744   7.0816   2.5737   7.0701   2.9276   7.1207   5.3994   25.299   5.8908   25.278   8.7508 0.2005196E-01 10.54884 
1 1 1   17   18   28 o   31.813   4.2897   10.665   2.5353   13.526   4.3475   9.1906   3.1208   34.724   6.5008   28.902   5.5988 5.821579 8.579443 
1 1 1   17   18   29 o   44.680   3.1738   20.807   2.4642   21.336   4.8907   20.627   2.8528   44.516   5.4932   44.845   3.1808 -0.3290558 6.347677 
1 1 1   17   18   30 f   39.886   3.8782   17.496   2.9412   16.949   4.9159   17.800   3.6707   38.835   6.3293   40.937   4.4834 -2.102314 7.756322 
1 1 1   17   18   31 o   42.926   4.9885   23.246   3.2592   18.461   6.8550   24.644   3.7047   37.378   9.2160   48.473   3.8215 -11.09497 9.976900 
1 1 1   17   18   32 o   23.043   7.3560   0.0000   0.0000  ?   ?    6.6111   3.8189  ?   ?    23.043   7.3560      ?      ? 
1 1 1   17   19    0 o  328.746   6.3225  1107.90   39.843  1153.07   50.412  1032.73   65.033  338.343   7.4579  319.149   10.212 0.000000 0.000000 
1 1 1   17   19    1 o  154.721   2.2101  238.133   6.7258  230.694   8.6915  249.237   10.619  151.756   2.8636  157.686   3.3671 -5.929611 4.420164 
1 1 1   17   19    2 o  133.941   2.0448  179.893   5.4532  177.804   8.0783  181.642   7.3912  133.215   3.0321  134.668   2.7442 -1.453522 4.089543 
1 1 1   17   19    3 o  198.061   3.3623  371.249   12.657  326.339   15.304  468.449   22.515  180.305   4.2440  215.817   5.2162 -35.51111 6.724616 
1 1 1   17   19    4 o   65.115   2.2875   42.461   2.9371   33.483   4.0354   52.575   4.2832   57.789   3.4915   72.441   2.9563 -14.65152 4.574942 
1 1 1   17   19    5 o   69.183   3.1656   46.640   3.7419   50.855   7.7908   45.376   4.2662   71.078   5.4805   67.287   3.1701 3.790833 6.331296 
1 1 1   17   19    6 o   65.197   3.0520   44.370   3.7860   36.362   6.0530   49.516   4.8522   60.125   5.0337   70.270   3.4526 -10.14571 6.103958 
1 1 1   17   19    7 o  144.192   2.2812  208.499   6.5767  205.434   9.3670  211.479   9.2362  143.142   3.2719  145.243   3.1796 -2.101105 4.562376 
1 1 1   17   19    8 o  117.087   2.0006  137.736   4.6691  132.005   6.8014  142.844   6.4212  114.766   2.9631  119.408   2.6887 -4.642021 4.001186 
1 1 1   17   19    9 o  124.672   1.9583  155.661   4.8807  158.127   7.0317  153.367   6.7799  125.622   2.7988  123.722   2.7400 1.900101 3.916682 
1 1 1   17   19   10 o   81.564   2.2807   64.969   3.6503   58.305   4.6480   75.695   5.8966   76.261   3.0475   86.866   3.3941 -10.60545 4.561452 
1 1 1   17   19   11 o   90.431   2.0215   81.888   3.6543   78.696   5.0836   85.301   5.2567   88.608   2.8686   92.253   2.8491 -3.645103 4.043036 
1 1 1   17   19   12 o   46.824   3.0994   22.145   2.8846   23.159   3.9257   20.955   4.2528   48.012   4.0883   45.637   4.6594 2.374252 6.198723 
1 1 1   17   19   13 o   66.559   5.2494   46.220   4.4355   43.439   12.879   46.594   4.7246   64.979   9.9100   68.140   3.4668 -3.160973 10.49887 
1 1 1   17   19   14 o   77.680   2.3520   60.715   3.6429   58.027   5.2877   63.143   5.0259   76.026   3.4775   79.333   3.1676 -3.307114 4.703932 
1 1 1   17   19   15 f   68.345   2.3430   47.526   3.1499   51.348   4.2042   42.635   4.7560   71.548   2.9380   65.142   3.6505 6.406540 4.685942 
1 1 1   17   19   16 o  143.893   2.0331  207.357   5.8448  221.205   8.4306  194.541   8.1104  148.517   2.8383  139.268   2.9118 9.249084 4.066226 
1 1 1   17   19   17 o  114.980   2.0971  132.905   4.7272  133.856   6.1202  131.499   7.4426  115.532   2.6487  114.427   3.2521 1.104408 4.194249 
1 1 1   17   19   18 o   76.160   2.4088   60.765   3.4693   67.588   4.4110   49.700   5.6174   82.077   2.6871   70.243   3.9985 11.83425 4.817559 
1 1 1   17   19   19 o  108.402   2.0610  117.417   4.3615  115.363   5.5682  120.679   7.0160  107.228   2.5964  109.576   3.2015 -2.347679 4.121976 
1 1 1   17   19   20 o   36.053   4.3699   13.366   3.0501   16.482   4.5356   10.793   4.1210   40.233   5.6367   31.874   6.6791 8.358976 8.739738 
1 1 1   17   19   21 o   89.155   2.0754   80.359   3.6341   82.061   4.7421   77.936   5.6571   90.360   2.6240   87.949   3.2161 2.410530 4.150728 
1 1 1   17   19   22 o   85.417   2.1311   73.448   3.6221   73.233   4.8790   73.713   5.4062   85.307   2.8597   85.526   3.1606 -0.2191010 4.262283 
1 1 1   17   19   23 o   52.040   2.8496   26.625   2.9028   31.975   4.7377   23.410   3.6729   56.047   4.2265   48.033   3.8232 8.013855 5.699188 
1 1 1   17   19   24 o   37.180   3.5127   13.910   2.5825   11.843   3.3735   16.836   4.0138   33.918   4.9730   40.442   4.9623 -6.524200 7.025346 
1 1 1   17   19   25 o   42.950   2.8274   19.155   2.3940   21.395   3.2656   16.552   3.5200   45.808   3.5645   40.092   4.3899 5.715630 5.654843 
1 1 1   17   19   26 o   40.966   3.0201   17.661   2.3826   18.739   3.0492   15.971   3.8179   42.801   3.5621   39.132   4.8782 3.668373 6.040277 
1 1 1   17   19   27 f   36.815   3.8841   14.084   2.8052   16.040   4.5222   12.861   3.5765   38.703   5.8421   34.926   5.1201 3.777237 7.768224 
1 1 1   17   19   28 o   27.907   4.8524   9.2971   2.6300   7.2845   4.8089   10.156   3.1414   24.911   8.2673   30.902   5.0829 -5.991198 9.704858 
1 1 1   17   19   29 o   17.175   4.9912   1.9327   2.5428   2.4182   4.7468   1.7373   3.0113   18.701   7.7517   15.648   6.2898 3.052929 9.982485 
1 1 1   17   19   30 o   23.256   5.7436   6.5305   3.3750   4.5660   5.0633   8.1011   4.5273   20.994   8.2526   25.517   7.9907 -4.523050 11.48723 
1 1 1   17   19   31 o   17.526   5.3504   1.7381   2.9766   2.2356   6.2533   1.5924   3.3846   19.369   8.4803   15.684   6.5261 3.684396 10.70072 
1 1 1   17   20    0 o   63.130   4.7794   36.586   4.2424   34.691   4.5645   48.612   11.498   58.452   3.9409   67.809   8.7085 0.000000 0.000000 
1 1 1   17   20    1 o   52.879   2.7531   28.022   2.9049   25.451   4.0306   30.801   4.1903   50.354   4.0023   55.405   3.7815 -5.051628 5.506185 
1 1 1   17   20    2 o  103.579   2.0949  106.150   4.3117   95.004   5.7218  120.794   6.5587   97.369   2.9382  109.789   2.9870 -12.41990 4.189879 
1 1 1   17   20    3 o   71.082   2.1364   50.526   3.0337   48.158   4.1712   53.185   4.4203   69.319   3.0087   72.846   3.0340 -3.526909 4.272891 
1 1 1   17   20    4 o  134.451   1.9695  181.098   5.2958  179.205   7.4368  183.045   7.5431  133.738   2.7803  135.163   2.7904 -1.424393 3.939086 
1 1 1   17   20    5 o  108.956   2.5890  113.967   4.9150  129.690   10.036  109.005   5.6373  113.602   4.4171  104.310   2.7022 9.292702 5.178089 
1 1 1   17   20    6 o  117.981   2.1055  139.377   4.9655  135.623   6.8831  143.451   7.1703  116.328   2.9585  119.634   2.9967 -3.306610 4.211064 
1 1 1   17   20    7 o   49.840   2.7563   24.539   2.7175   22.386   3.5389   27.631   4.2421   47.227   3.7467   52.453   4.0438 -5.225567 5.512680 
1 1 1   17   20    8 o   65.721   2.2887   43.354   2.9976   43.779   4.0824   42.856   4.4157   66.079   3.0890   65.362   3.3779 0.7168350 4.577353 
1 1 1   17   20    9 o  121.833   2.0678  149.270   5.0037  144.379   7.4613  153.268   6.7453  119.995   3.1090  123.672   2.7271 -3.677208 4.135562 
1 1 1   17   20   10 f  117.921   2.8301  136.802   6.1746  147.230   11.276  132.335   7.3794  120.971   4.6605  114.871   3.2121 6.099579 5.660203 
1 1 1   17   20   11 o  104.872   2.4679  113.371   4.8862  100.732   8.1642  120.425   6.0991  100.127   4.0770  109.617   2.7820 -9.490173 4.935711 
1 1 1   17   20   12 o   99.113   2.0944   98.603   4.1460   96.136   5.9768  100.891   5.7559   97.909   3.0523  100.317   2.8689 -2.408669 4.188872 
1 1 1   17   20   13 o  101.349   2.2376  104.371   4.4773   91.306   6.5960  115.534   6.0971   95.360   3.4585  107.339   2.8401 -11.97897 4.475180 
1 1 1   17   20   14 o  130.530   2.7949   0.0000   0.0000  ?   ?   170.855   7.2964  ?   ?   130.530   2.7949      ?      ? 
1 1 1   17   20   15 o   68.975   2.6991   47.564   3.6541   49.177   5.7929   46.499   4.7092   69.909   4.1432   68.042   3.4605 1.866409 5.398243 
1 1 1   17   20   16 o   82.877   2.0899   67.710   3.4218   61.547   4.4378   76.748   5.3738   78.320   2.8331   87.433   3.0731 -9.112495 4.179737 
1 1 1   17   20   17 o   79.302   2.3604   62.709   3.5320   61.725   4.3136   64.712   6.1527   78.430   2.7499   80.175   3.8371 -1.745224 4.720730 
1 1 1   17   20   18 o   88.912   2.3656   82.477   4.0069   91.672   5.1353   68.167   6.4063   95.573   2.6866   82.251   3.8943 13.32159 4.731131 
1 1 1   17   20   19 o   93.942   1.9596   88.346   3.6475   86.548   4.8170   90.761   5.5843   92.852   2.5939   95.033   2.9381 -2.181129 3.919260 
1 1 1   17   20   20 o   54.280   2.8582   29.628   3.0907   33.516   4.5615   26.329   4.2025   57.564   3.9621   50.996   4.1204 6.567883 5.716316 
1 1 1   17   20   21 o   55.143   2.5338   30.806   2.7847   32.498   3.8560   28.962   4.0258   56.758   3.3969   53.529   3.7605 3.229694 5.067529 
1 1 1   17   20   22 o   60.089   2.2507   36.487   2.6984   36.779   3.6989   36.154   3.9452   60.369   3.0636   59.810   3.2981 0.5585136 4.501446 
1 1 1   17   20   23 o   39.759   2.8976   15.830   2.2771   14.366   2.9576   17.960   3.5682   37.571   3.9361   41.947   4.2533 -4.375645 5.795108 
1 1 1   17   20   24 o   48.420   2.8070   23.893   2.6958   23.220   3.5686   24.788   4.1143   47.691   3.7414   49.148   4.1856 -1.457024 5.614046 
1 1 1   17   20   25 o   53.278   2.5744   28.808   2.6857   27.971   3.4415   30.110   4.2951   52.407   3.2834   54.150   3.9659 -1.742561 5.148721 
1 1 1   17   20   26 o   35.704   3.9493   13.628   2.6163   13.908   4.4227   13.477   3.2449   35.412   6.4864   35.996   4.5073 -0.5845642 7.898698 
1 1 1   17   20   27 o   43.869   3.3762   19.869   2.9258   23.202   4.5990   17.602   3.7922   46.827   4.9106   40.910   4.6348 5.917175 6.752425 
1 1 1   17   20   28 o   21.074   5.1884   4.9109   2.5918   4.2981   4.7054   5.1778   3.1054   20.811   8.0032   21.338   6.6051 -0.5266914 10.37687 
1 1 1   17   20   29 o   18.898   5.2088   2.3745   2.5523   6.4922   5.1151   1.0094   2.9451   23.305   8.4719   14.491   6.0623 8.813768 10.41752 
1 1 1   17   20   30 o   22.623   6.1251   5.5853   3.7192   8.6647   6.3569   3.9825   4.5861   25.469   9.4225   19.776   7.8285 5.692848 12.25026 
1 1 1   17   20   31 o   20.745   5.4911   5.1961   2.9516   2.8360   6.3294   5.8519   3.3367   19.667   8.5719   21.823   6.8651 -2.156122 10.98217 
1 1 1   17   21    0 o   74.282   3.4882   60.192   4.5634   66.751   5.5423   46.384   8.0414   81.427   3.4162   67.138   6.0827 0.000000 0.000000 
1 1 1   17   21    1 f  113.108   2.0066  128.052   4.5088  126.947   6.0243  129.459   6.7985  112.567   2.6759  113.649   2.9910 -1.082306 4.013276 
1 1 1   17   21    2 o  177.199   2.5455  314.681   9.0141  324.110   13.066  306.118   12.452  179.723   3.6350  174.674   3.5643 5.048004 5.090952 
1 1 1   17   21    3 o  140.638   2.3170  198.354   6.5166  201.517   9.2296  195.210   9.2022  141.759   3.2554  139.518   3.2978 2.241074 4.633940 
1 1 1   17   21    4 o  110.609   2.3631  122.928   5.1971  124.834   7.0127  120.607   7.7405  111.580   3.1425  109.637   3.5301 1.943222 4.726148 
1 1 1   17   21    5 o   63.762   3.0507   40.075   3.7650   43.942   6.2789   37.904   4.7046   66.082   4.7508   61.442   3.8285 4.640312 6.101449 
1 1 1   17   21    6 o   73.411   2.2073   54.159   3.2321   58.324   4.5507   49.918   4.5914   76.275   2.9831   70.548   3.2541 5.727364 4.414504 
1 1 1   17   21    7 o   98.670   2.0003   97.731   3.9407   92.259   5.6149  103.042   5.5320   95.936   2.9264  101.404   2.7277 -5.467079 4.000516 
1 1 1   17   21    8 f   44.216   3.1459   19.476   2.7600   18.291   3.6397   21.079   4.2338   42.658   4.2661   45.774   4.6247 -3.115936 6.291842 
1 1 1   17   21    9 o  132.170   2.1314  176.078   5.5983  164.876   8.2306  185.722   7.6370  128.214   3.2097  136.126   2.8051 -7.911621 4.262748 
1 1 1   17   21   10 o  158.995   3.4580   0.0000   0.0000  ?   ?   253.717   10.996  ?   ?   158.995   3.4580      ?      ? 
1 1 1   17   21   11 o  104.044   2.0430  108.499   4.2488  103.440   5.9434  113.788   6.0762  101.561   2.9260  106.527   2.8520 -4.966560 4.085991 
1 1 1   17   21   12 o  130.510   2.0714  171.176   5.3954  164.061   7.7792  177.771   7.4895  127.876   3.0417  133.144   2.8126 -5.267769 4.142744 
1 1 1   17   21   13 o  140.208   2.7821  201.471   6.9856  188.977   13.031  206.508   8.2749  136.922   4.7587  143.493   2.8834 -6.571320 5.564109 
1 1 1   17   21   14 o   72.079   2.2493   51.666   3.2219   48.060   4.2731   56.418   4.9050   69.199   3.0875   74.959   3.2718 -5.759590 4.498600 
1 1 1   17   21   15 o   60.276   2.4108   34.310   2.8163   27.212   3.5075   47.189   4.7248   52.036   3.3703   68.516   3.4479 -16.48014 4.821552 
1 1 1   17   21   16 o   64.996   3.7768   0.0000   0.0000  ?   ?    42.523   4.9096  ?   ?    64.996   3.7768      ?      ? 
1 1 1   17   21   17 o   78.913   3.1600   61.887   4.5467   60.463   5.3866   65.417   8.4793   77.518   3.4744   80.308   5.2792 -2.790283 6.319934 
1 1 1   17   21   18 o   30.627   5.1468   10.079   3.1089   10.800   4.3142   9.3000   4.4840   31.811   6.9717   29.443   7.5731 2.368118 10.29351 
1 1 1   17   21   19 f   40.862   3.5276   16.315   2.8241   13.264   3.5996   21.201   4.5547   36.093   4.9867   45.631   4.9909 -9.537910 7.055164 
1 1 1   17   21   20 o   47.676   3.0551   23.032   2.9115   24.085   4.1850   22.045   4.0531   48.735   4.2936   46.617   4.3473 2.117855 6.110163 
1 1 1   17   21   21 o   66.557   2.1625   44.684   2.8728   44.433   3.9358   44.971   4.2029   66.374   2.9648   66.739   3.1487 -0.3648300 4.324915 
1 1 1   17   21   22 o   67.151   2.1038   45.533   2.8196   45.381   3.8631   45.705   4.1249   67.053   2.8806   67.250   3.0669 -0.1972885 4.207596 
1 1 1   17   21   23 o   68.421   2.0913   47.499   2.8563   49.521   3.9780   45.346   4.1036   69.960   2.8430   66.882   3.0678 3.078453 4.182624 
1 1 1   17   21   24 o   85.439   2.5564   73.546   4.2069   78.433   7.0540   70.848   5.2409   87.387   4.0361   83.490   3.1386 3.896851 5.112812 
1 1 1   17   21   25 o   45.501   3.1117   19.748   2.6369   26.468   4.9318   17.058   3.1203   50.280   4.9044   40.722   3.8312 9.557411 6.223444 
1 1 1   17   21   26 o   37.378   4.9697   15.807   2.8594   15.752   6.4898   15.820   3.1853   35.740   9.0625   39.016   4.0820 -3.276299 9.939404 
1 1 1   17   21   27 o   24.693   5.4619   6.5200   2.5349   8.2555   5.8869   6.1250   2.8087   26.127   9.1284   23.259   6.0000 2.867102 10.92371 
1 1 1   17   21   28 o   25.751   4.6231   8.9268   2.6431   2.4614   5.0489   11.368   3.1021   18.916   7.9269   32.586   4.7599 -13.67002 9.246181 
1 1 1   17   21   29 o   20.593   5.4400   3.3373   2.7491   8.3863   5.4586   1.6214   3.1822   25.578   8.8040   15.607   6.3925 9.971330 10.88002 
1 1 1   17   21   30 o   21.158   5.0671   5.5950   2.7784   1.5101   5.0727   7.3454   3.3207   17.672   7.6880   24.643   6.6026 -6.970724 10.13411 
1 1 1   17   22    0 o   68.887   3.5459   50.232   4.2296   52.496   4.9874   44.435   7.9818   72.144   3.4737   65.630   6.1829 0.000000 0.000000 
1 1 1   17   22    1 o   63.999   2.2379   41.044   2.8563   45.428   4.1075   36.938   3.9745   67.312   3.0511   60.685   3.2747 6.626987 4.475805 
1 1 1   17   22    2 o  120.970   2.3832  147.167   5.7303  150.313   7.7348  143.338   8.5314  122.431   3.1588  119.510   3.5693 2.920609 4.766374 
1 1 1   17   22    3 o   67.311   2.2662   45.384   3.0309   44.968   4.0518   45.913   4.5669   66.972   3.0250   67.651   3.3753 -0.6790390 4.532470 
1 1 1   17   22    4 o  133.039   2.2330  177.130   5.9301  183.033   8.7107  172.032   8.0960  135.093   3.2240  130.986   3.0904 4.107224 4.465938 
1 1 1   17   22    5 o   73.530   2.7806   55.680   3.8201   50.288   6.5473   58.463   4.7037   70.701   4.6303   76.359   3.0800 -5.658226 5.561135 
1 1 1   17   22    6 o  134.995   2.6629  176.869   6.2625  195.499   12.706  170.891   7.1975  139.406   4.5573  130.583   2.7559 8.822906 5.325805 
1 1 1   17   22    7 o  109.871   2.1077  120.595   4.5920  124.312   7.0116  117.803   6.0765  111.331   3.1490  108.411   2.8025 2.920418 4.215481 
1 1 1   17   22    8 o  138.123   2.3898  186.513   6.5151  155.596   8.4800  231.051   10.178  124.511   3.4053  151.735   3.3539 -27.22407 4.779655 
1 1 1   17   22    9 f   90.334   2.1956   79.064   3.8615   70.520   4.8376   94.068   6.4107   83.859   2.8844   96.810   3.3110 -12.95112 4.391160 
1 1 1   17   22   10 o   68.022   2.6522   45.478   3.5646   40.006   4.6246   53.488   5.5952   63.100   3.6645   72.945   3.8352 -9.844917 5.304478 
1 1 1   17   22   11 o   41.814   3.6437   17.715   3.0045   18.069   3.9564   17.232   4.6180   42.345   4.6716   41.283   5.5931 1.061783 7.287433 
1 1 1   17   22   12 o   62.049   2.4984   37.609   3.0559   32.230   3.9416   45.715   4.8383   56.645   3.4793   67.453   3.5864 -10.80809 4.996779 
1 1 1   17   22   13 o   46.515   3.7386   22.390   3.3955   17.860   4.9851   26.311   4.6377   41.954   5.9411   51.076   4.5400 -9.121567 7.477187 
1 1 1   17   22   14 o   67.687   2.3603   45.287   3.1512   41.779   4.0720   50.524   4.9752   64.491   3.1571   70.883   3.5095 -6.391983 4.720529 
1 1 1   17   22   15 o   64.462   2.3889   41.802   3.0452   41.933   4.0206   41.625   4.6640   64.607   3.1115   64.317   3.6258 0.2907639 4.777873 
1 1 1   17   22   16 o   87.934   2.4226   77.785   4.2592   80.616   6.0737   75.045   5.9744   89.514   3.3926   86.355   3.4592 3.158585 4.845164 
1 1 1   17   22   17 o   32.012   4.0468   10.137   2.4844   8.2884   3.1372   13.246   4.0685   27.993   5.7991   36.031   5.6458 -8.038540 8.093499 
1 1 1   17   22   18 o   47.902   3.0210   24.197   2.7559   27.334   3.5564   19.482   4.3603   52.060   3.4157   43.743   4.9839 8.317280 6.042044 
1 1 1   17   22   19 o   45.547   3.0271   21.263   2.6947   22.208   3.5077   19.902   4.2094   46.870   3.7420   44.223   4.7593 2.647408 6.054191 
1 1 1   17   22   20 o   47.215   3.1768   22.761   2.9856   20.030   4.1795   25.607   4.2665   44.272   4.7202   50.159   4.2530 -5.886707 6.353609 
1 1 1   17   22   21 o   57.740   2.3107   33.895   2.6420   34.958   3.5316   32.544   3.9815   58.827   3.0017   56.653   3.5139 2.173027 4.621481 
1 1 1   17   22   22 o   57.596   2.7281   33.425   3.0456   35.752   5.0321   32.080   3.8259   59.022   4.2630   56.170   3.4056 2.852005 5.456287 
1 1 1   17   22   23 o   36.969   3.9852   15.086   2.4293   13.503   4.7775   15.638   2.8212   34.808   7.1085   39.129   3.6050 -4.320667 7.970342 
1 1 1   17   22   24 o   36.662   6.2219   13.843   2.8156   18.308   9.7774   13.440   2.9401   37.243   11.758   36.082   4.0742 1.160461 12.44389 
1 1 1   17   22   25 o   34.738   6.4556   14.367   2.9681   14.062   10.852   14.391   3.0857   32.268   12.227   37.208   4.1466 -4.939575 12.91110 
1 1 1   17   22   26 o   22.336   5.6469   5.3847   2.7735   4.1399   6.7599   5.6366   3.0412   22.409   9.2672   22.264   6.4552 0.1445560 11.29380 
1 1 1   17   22   27 o   16.092   4.7768   1.4968   2.4585  -1.8928   5.2839   2.4334   2.7775   15.879   7.2825   16.304   6.1836 -0.4246998 9.553571 
1 1 1   17   22   28 o   21.650   5.2320   5.5063   2.5598   4.1950   5.3850   5.8891   2.9095   20.818   8.3932   22.482   6.2491 -1.664215 10.46406 
1 1 1   17   22   29 o   13.466   4.3421  -1.1497   2.5890  -6.3077   5.1005   0.6405   3.0049   12.950   6.2815   13.983   5.9965 -1.032782 8.684167 
1 1 1   17   23    0 o   79.012   3.9044   59.524   4.7605   57.247   5.2403   70.277   11.389   75.353   3.4933   82.672   6.9839 0.000000 0.000000 
1 1 1   17   23    1 o  234.643   3.8492  548.095   17.828  599.323   28.000  513.167   23.120  243.626   5.7465  225.660   5.1228 17.96658 7.698432 
1 1 1   17   23    2 o  188.617   2.9659  352.591   10.884  336.971   13.739  378.924   17.838  183.184   3.7499  194.050   4.5962 -10.86568 5.931881 
1 1 1   17   23    3 f  126.435   2.1862  159.664   5.5110  152.489   7.4469  168.351   8.1940  123.316   3.0195  129.554   3.1624 -6.237694 4.372387 
1 1 1   17   23    4 o   37.509   3.5207   14.192   2.6383   13.521   3.7479   14.851   3.7146   36.622   5.1170   38.397   4.8371 -1.774704 7.041440 
1 1 1   17   23    5 o   78.325   2.6088   62.082   3.7540   60.435   6.7755   62.812   4.5095   77.501   4.3713   79.150   2.8487 -1.649780 5.217572 
1 1 1   17   23    6 o   70.181   2.7741   48.896   3.6487   47.791   4.4198   51.262   6.4654   69.011   3.2023   71.350   4.5307 -2.338882 5.548137 
1 1 1   17   23    7 o   96.492   2.2988   93.231   4.2526   92.675   5.2988   94.237   7.1283   96.140   2.7558   96.845   3.6803 -0.7055511 4.597696 
1 1 1   17   23    8 o   53.011   3.4623   28.054   3.5301   27.323   4.3972   29.379   5.9205   52.107   4.2193   53.914   5.4907 -1.806995 6.924622 
1 1 1   17   23    9 o  119.831   2.3671  142.583   5.6390  129.782   7.4927  159.305   8.5637  113.704   3.2948  125.959   3.3994 -12.25530 4.734122 
1 1 1   17   23   10 o  117.500   2.8173  137.896   6.5415  132.862   8.5442  145.026   10.168  114.972   3.7158  120.028   4.2358 -5.056030 5.634664 
1 1 1   17   23   11 o   51.345   2.9329   26.811   2.9626   28.233   3.9184   24.914   4.5266   52.986   3.6976   49.703   4.5537 3.283035 5.865845 
1 1 1   17   23   12 o   97.001   1.9610   93.707   3.7815   88.366   5.0270  100.668   5.7392   93.853   2.6781  100.149   2.8653 -6.296394 3.922038 
1 1 1   17   23   13 o   42.850   3.8638   18.503   3.2823   22.199   4.8338   15.340   4.4711   46.829   5.1612   38.871   5.7512 7.957855 7.727521 
1 1 1   17   23   14 o   75.033   2.3916   53.644   3.3730   48.527   4.0430   65.362   6.1181   69.513   2.9081   80.553   3.7976 -11.04005 4.783169 
1 1 1   17   23   15 o   47.355   3.6985   25.102   3.0586   28.733   3.7142   17.452   5.3914   53.423   3.4762   41.286   6.5293 12.13708 7.396994 
1 1 1   17   23   16 o   30.163   5.6526   8.7327   2.9952   7.8197   3.3769   12.101   6.4862   27.061   6.3431   33.264   9.3581 -6.202917 11.30523 
1 1 1   17   23   17 o  101.070   2.3130  102.862   4.6725  100.686   6.4712  105.232   6.7536   99.962   3.2368  102.177   3.3049 -2.215157 4.625932 
1 1 1   17   23   18 o   55.715   2.4349   30.620   2.6618   27.879   3.3920   35.014   4.2942   52.577   3.2258   58.852   3.6483 -6.274994 4.869868 
1 1 1   17   23   19 o   47.955   2.7850   23.235   2.6417   22.564   3.4660   24.164   4.0809   47.182   3.6730   48.728   4.1874 -1.546001 5.570013 
1 1 1   17   23   20 o   44.160   3.0554   19.924   2.6980   20.196   3.8013   19.648   3.8301   44.474   4.2736   43.845   4.3677 0.6285095 6.110719 
1 1 1   17   23   21 o   40.193   3.2551   14.955   2.3519   20.747   4.7238   13.046   2.7119   44.642   5.2907   35.744   3.7936 8.898716 6.510208 
1 1 1   17   23   22 f   37.739   4.0419   15.084   2.5384   15.407   5.1152   14.978   2.9239   37.235   7.1229   38.243   3.8227 -1.008381 8.083886 
1 1 1   17   23   23 o   38.299   3.7081   15.004   2.4048   16.321   5.0260   14.612   2.7387   38.851   6.4684   37.747   3.6277 1.104305 7.416194 
1 1 1   17   23   24 o   23.506   4.9598   6.5232   2.5105   4.5568   4.4907   7.4172   3.0279   21.262   7.9088   25.750   5.9874 -4.488050 9.919575 
1 1 1   17   23   25 o   56.348   2.8953   32.943   3.2508   34.654   4.8514   31.549   4.3794   57.605   4.2110   55.091   3.9747 2.514084 5.790522 
1 1 1   17   23   26 o   20.535   6.1941   1.9277   3.0613   7.5584   8.8182   1.1562   3.2643   25.776   10.613   15.294   6.3893 10.48167 12.38827 
1 1 1   17   23   27 o   18.930   5.1796   2.8069   2.4451   5.8370   5.0281   1.8684   2.7982   22.457   8.3656   15.404   6.1096 7.052665 10.35911 
1 1 1   17   23   28 o   17.689   5.6506  -0.0540   4.0686  -1.1037   5.0303   1.9318   6.9190   15.666   7.1515   19.713   8.7506 -4.046844 11.30116 
1 1 1   17   23   29 o   29.327   7.4021   13.094   5.0631   16.319   10.206   12.041   5.8313   29.688   11.702   28.966   9.0683 0.7227440 14.80421 
1 1 1   17   24    0 o   66.002   4.9448   49.660   4.5668   52.304   5.0709   38.310   10.506   71.983   3.5405   60.020   9.2342 0.000000 0.000000 
1 1 1   17   24    1 o  135.472   2.2597  183.939   6.1117  180.279   8.3632  188.134   8.9535  134.039   3.1197  136.905   3.2700 -2.865997 4.519439 
1 1 1   17   24    2 o  127.163   2.7665  152.945   6.2202  143.002   7.1622  183.463   12.548  119.394   2.9994  134.933   4.6496 -15.53994 5.533069 
1 1 1   17   24    3 o   63.566   3.7021   42.549   3.8623   37.712   8.0637   43.989   4.3998   60.938   6.6163   66.194   3.3234 -5.256695 7.404125 
1 1 1   17   24    4 o   39.425   4.8902   16.016   3.3304   15.920   3.8920   16.277   6.4363   39.731   4.8980   39.120   8.4657 0.6110878 9.780471 
1 1 1   17   24    5 o   94.612   2.4776   84.797   4.5249   71.520   5.5761  110.398   7.7431   84.407   3.3031  104.818   3.6936 -20.41072 4.955132 
1 1 1   17   24    6 o  101.910   2.0622  104.571   4.1858   95.253   5.9867  113.483   5.8549   97.435   3.0721  106.386   2.7517 -8.950806 4.124323 
1 1 1   17   24    7 o   72.921   2.3716   54.353   3.3960   46.009   5.0348   61.319   4.6000   67.658   3.7207   78.183   2.9418 -10.52417 4.743217 
1 1 1   17   24    8 o   47.695   2.9746   22.894   2.8355   21.713   3.9649   24.129   4.0567   46.432   4.2695   48.957   4.1431 -2.525021 5.949274 
1 1 1   17   24    9 o   58.381   2.5486   34.405   2.9640   37.001   4.1294   31.646   4.2570   60.679   3.4027   56.084   3.7952 4.595383 5.097232 
1 1 1   17   24   10 o   89.119   2.3289   79.830   4.1499   78.132   5.8881   81.507   5.8498   88.171   3.3390   90.067   3.2475 -1.896461 4.657799 
1 1 1   17   24   11 o  110.200   2.9761  117.911   6.1243  135.029   11.132  110.481   7.3339  115.585   4.8156  104.814   3.4985 10.77052 5.952243 
1 1 1   17   24   12 o  121.827   2.1948  151.379   5.2660  169.256   7.1556  130.260   7.7776  129.854   2.7553  113.801   3.4172 16.05234 4.389609 
1 1 1   17   24   13 o   25.034   4.4357   5.4587   2.9452   12.673   4.1137  -2.1287   4.2186   35.277   5.8306   14.791   6.6863 20.48563 8.871461 
1 1 1   17   24   14 o   64.559   2.3377   42.009   2.9250   42.128   3.7085   41.811   4.7581   64.737   2.8643   64.382   3.6952 0.3553772 4.675319 
1 1 1   17   24   15 o   60.449   3.0500   39.007   3.1566   41.133   3.6834   33.127   6.1252   63.941   2.8803   56.957   5.3771 6.984386 6.099924 
1 1 1   17   24   16 o   55.540   2.7823   30.081   2.8551   28.407   3.3933   34.139   5.2830   53.097   3.1953   57.982   4.5557 -4.885193 5.564604 
1 1 1   17   24   17 o   42.270   3.5699   18.285   2.7082   18.302   3.1954   18.242   5.1025   42.514   3.7581   42.026   6.0707 0.4885368 7.139812 
1 1 1   17   24   18 o   41.056   3.1617   17.325   2.4490   17.580   3.0162   16.833   4.1953   41.645   3.6213   40.466   5.1837 1.178810 6.323325 
1 1 1   17   24   19 o   40.042   4.1112   16.892   2.6174   16.908   5.5856   16.888   2.9628   39.313   7.3760   40.770   3.6336 -1.457115 8.222437 
1 1 1   17   24   20 o   51.166   2.6967   27.249   2.5650   25.340   4.4642   28.190   3.1340   49.588   4.5013   52.744   2.9710 -3.156700 5.393375 
1 1 1   17   24   21 o   35.732   3.8481   12.416   2.6171   16.811   4.6625   10.394   3.1622   39.878   5.8460   31.585   5.0057 8.292587 7.696279 
1 1 1   17   24   22 o   61.119   2.4690   39.095   2.8306   35.612   4.8127   40.937   3.5000   58.724   4.0978   63.514   2.7553 -4.790493 4.937932 
1 1 1   17   24   23 o   74.846   2.4755   56.385   3.4570   60.937   6.2071   54.338   4.1622   76.649   4.0490   73.044   2.8491 3.604095 4.950980 
1 1 1   17   24   24 o   38.413   3.4930   14.855   2.5075   17.975   4.5820   13.521   2.9960   40.825   5.6117   36.002   4.1608 4.822998 6.986001 
1 1 1   17   24   25 o   26.244   5.3908   9.1942   3.7871   13.572   4.4512  -2.2816   7.2067   34.260   6.7363   18.229   8.4181 16.03118 10.78154 
1 1 1   17   24   26 o   20.948   6.0786   3.9900   3.7695   3.8895   4.4169   4.2595   7.2323   19.771   7.7227   22.124   9.3891 -2.353708 12.15712 
1 1 1   17   24   27 o   22.399   6.6370   4.4618   3.9280   9.1827   9.7070   3.5375   4.2954   25.821   10.914   18.976   7.5560 6.844910 13.27406 
1 1 1   17   24   28 o   21.069   6.1183   4.6694   3.2450   3.5285   9.8093   4.8095   3.4386   22.072   10.051   20.067   6.9799 2.004427 12.23663 
1 1 1   17   25    0 o   52.734   6.6885   41.759   4.3309   51.942   5.1097   15.780   8.1614   71.721   3.5812   33.748   12.889 0.000000 0.000000 
1 1 1   17   25    1 o   76.101   2.1050   58.074   3.2027   60.322   4.5811   55.926   4.4791   77.543   2.9539   74.660   2.9997 2.882591 4.209947 
1 1 1   17   25    2 o   76.906   2.0486   59.325   3.1507   58.905   4.4231   59.758   4.4893   76.631   2.8860   77.182   2.9082 -0.5513687 4.097180 
1 1 1   17   25    3 o   73.114   3.3977   54.054   4.9483   48.404   6.9861   59.742   7.0097   69.238   5.0451   76.990   4.5524 -7.752113 6.795343 
1 1 1   17   25    4 o  124.913   3.4341   0.0000   0.0000  ?   ?   156.760   8.5793  ?   ?   124.913   3.4341      ?      ? 
1 1 1   17   25    5 f  108.514   2.4483  118.434   5.2993  116.904   7.7565  119.774   7.2570  107.835   3.5965  109.193   3.3230 -1.358170 4.896675 
1 1 1   17   25    6 o   50.715   2.6169   25.912   2.5913   18.982   3.5497   33.817   3.7916   43.411   4.0885   58.019   3.2675 -14.60732 5.233762 
1 1 1   17   25    7 o   66.309   2.2401   44.325   2.9484   37.797   4.1423   51.028   4.1976   61.322   3.3775   71.295   2.9438 -9.972923 4.480300 
1 1 1   17   25    8 o   87.363   2.1919   77.193   3.7597   73.685   5.8327   79.686   4.9176   85.613   3.4064   89.112   2.7592 -3.498535 4.383749 
1 1 1   17   25    9 o   86.443   2.2003   74.224   3.7245   79.103   5.9840   71.139   4.7586   88.701   3.3731   84.185   2.8263 4.516701 4.400680 
1 1 1   17   25   10 o   86.378   2.3806   75.291   4.0985   70.638   5.9191   79.577   5.6806   83.781   3.5325   88.975   3.1922 -5.194580 4.761197 
1 1 1   17   25   11 o   45.247   3.0917   21.360   2.6977   24.214   3.5435   17.425   4.1608   49.034   3.6133   41.460   5.0178 7.573246 6.183390 
1 1 1   17   25   12 o   48.517   2.8658   24.487   2.6842   27.343   3.5088   20.458   4.1680   52.106   3.3669   44.929   4.6384 7.177635 5.731607 
1 1 1   17   25   13 o   37.129   4.0156   14.653   2.7998   19.148   3.9604   10.162   3.9587   43.431   4.5593   30.827   6.6117 12.60439 8.031281 
1 1 1   17   25   14 o   57.099   2.7687   30.973   2.8977   28.296   3.4041   38.016   5.5216   52.995   3.2118   61.204   4.5108 -8.209835 5.537384 
1 1 1   17   25   15 o   48.699   2.9792   23.627   2.7036   22.902   3.2538   25.244   4.8592   47.632   3.4156   49.765   4.8822 -2.133530 5.958322 
1 1 1   17   25   16 o   74.432   2.1202   56.130   3.1423   60.136   4.3588   51.796   4.5343   77.247   2.8214   71.618   3.1656 5.628235 4.240399 
1 1 1   17   25   17 o   59.643   2.5681   35.684   2.8780   37.258   5.0649   34.934   3.4975   60.464   4.1884   58.822   2.9729 1.641464 5.136218 
1 1 1   17   25   18 o   86.012   2.2623   73.487   3.3576   77.949   6.8351   72.068   3.8547   87.419   3.9094   84.606   2.2780 2.812408 4.524683 
1 1 1   17   25   19 o   36.230   4.3180   13.600   3.0145   16.605   4.8597   11.721   3.8433   39.603   6.1355   32.856   6.0775 6.747051 8.635987 
1 1 1   17   25   20 o   35.028   3.8815   12.696   2.3078   13.890   4.6043   12.295   2.6670   35.432   6.7403   34.623   3.8515 0.8090744 7.763060 
1 1 1   17   25   21 o   41.928   3.1738   17.764   2.3962   19.473   4.5847   17.121   2.8107   42.948   5.3376   40.908   3.4354 2.039753 6.347561 
1 1 1   17   25   22 o   26.628   4.7525   8.4686   2.4896   6.5366   4.3073   9.4378   3.0508   23.893   7.8243   29.364   5.3966 -5.471067 9.504921 
1 1 1   17   25   23 o   44.137   4.9782   22.162   4.1415   22.479   5.2867   21.659   6.6632   45.529   5.8060   42.746   8.0882 2.782440 9.956306 
1 1 1   17   25   24 o   78.078   2.6509   63.392   4.1277   62.870   5.6210   64.003   6.0810   77.839   3.6106   78.316   3.8823 -0.4767838 5.301821 
1 1 1   17   25   25 o   35.503   7.0336   13.787   4.2423   25.099   10.135   11.384   4.6712   40.586   11.790   30.419   7.6738 10.16701 14.06724 
1 1 1   17   25   26 o   21.910   6.5323   4.2996   3.7790   7.0341   9.9500   3.8386   4.0851   24.614   10.738   19.207   7.4424 5.406954 13.06463 
1 1 1   17   25   27 f   24.401   6.1726   7.7816   3.3200   5.3229   9.7710   8.1025   3.5301   23.110   10.321   25.692   6.7731 -2.581556 12.34530 
1 1 1   17   26    0 o   51.710   4.2941   23.258   3.7461   19.333   4.2056   38.331   8.2414   43.001   5.0052   60.418   6.9788 0.000000 0.000000 
1 1 1   17   26    1 o   71.406   2.2110   51.153   3.1552   52.727   4.5735   49.724   4.3584   72.450   3.1563   70.363   3.0971 2.087410 4.422016 
1 1 1   17   26    2 o   65.020   3.0249   40.165   3.5225   37.386   4.0845   48.229   6.9584   60.989   3.3486   69.050   5.0386 -8.061016 6.049832 
1 1 1   17   26    3 o  103.401   2.9086   97.845   5.4258   86.511   6.2765  131.362   10.793   92.770   3.3829  114.032   4.7325 -21.26266 5.817264 
1 1 1   17   26    4 o   85.658   2.0405   73.729   3.4909   69.431   4.9444   78.000   4.9294   83.157   2.9730   88.160   2.7957 -5.003014 4.080989 
1 1 1   17   26    5 o   70.952   2.2024   51.168   3.0564   47.441   4.7543   53.794   3.9902   68.686   3.4609   73.217   2.7249 -4.531441 4.404858 
1 1 1   17   26    6 o   74.966   3.5793   61.159   3.9371   50.647   9.3197   63.442   4.3438   70.424   6.6168   79.507   2.7317 -9.083015 7.158547 
1 1 1   17   26    7 o   88.883   2.1394   78.715   3.6197   81.496   6.1973   77.275   4.4593   90.004   3.4428   87.762   2.5406 2.242058 4.278734 
1 1 1   17   26    8 o   80.010   2.1722   63.727   3.2753   66.162   5.7282   62.545   3.9923   81.070   3.5329   78.951   2.5283 2.119347 4.344390 
1 1 1   17   26    9 o   27.516   5.8658   7.6672   3.4524   6.2746   4.4399   9.7967   5.4905   24.787   7.9334   30.246   8.6425 -5.459148 11.73167 
1 1 1   17   26   10 o   56.233   2.6811   30.724   2.9483   37.910   4.8304   26.457   3.7221   61.254   3.9429   51.211   3.6340 10.04299 5.362148 
1 1 1   17   26   11 o   54.873   2.8443   28.197   3.0025   40.606   5.1433   21.782   3.6980   63.342   4.0600   46.403   3.9846 16.93956 5.688640 
1 1 1   17   26   12 o   67.870   2.6159   46.023   3.3472   48.025   5.8533   45.051   4.0801   68.847   4.2509   66.893   3.0497 1.954086 5.231740 
1 1 1   17   26   13 o   23.306   4.9242   5.5117   2.4056   4.8053   3.0222   6.7333   3.9741   21.453   6.4913   25.160   7.4064 -3.707075 9.848431 
1 1 1   17   26   14 o   28.998   5.2503   8.8368   3.1747   13.208   4.7574   5.3280   4.2626   34.977   7.0482   23.018   7.7836 11.95838 10.50052 
1 1 1   17   26   15 o   51.162   2.9671   27.813   2.7523   23.750   4.8832   29.705   3.3320   48.089   5.0773   54.235   3.0718 -6.146328 5.934215 
1 1 1   17   26   16 o   62.215   2.3602   36.819   2.6457   44.837   5.1860   33.998   3.0761   66.363   3.9073   58.067   2.6487 8.296520 4.720431 
1 1 1   17   26   17 o   50.942   3.0493   25.629   2.7764   28.967   5.4224   24.443   3.2323   52.827   5.1322   49.057   3.2944 3.769535 6.098581 
1 1 1   17   26   18 o   37.587   3.7113   12.257   2.3628   19.976   5.3440   10.382   2.6343   43.390   6.1582   31.784   4.1440 11.60530 7.422660 
1 1 1   17   26   19 o   47.082   2.9327   21.434   2.4822   26.247   4.8805   19.754   2.8829   50.150   4.8659   44.014   3.2750 6.136868 5.865341 
1 1 1   17   26   20 o   48.690   3.3407   24.484   3.1991   31.285   4.7790   18.962   4.3063   54.907   4.3519   42.472   5.0696 12.43459 6.681321 
1 1 1   17   26   21 o   55.374   2.8870   31.221   3.1595   36.322   4.9556   27.727   4.1010   59.047   4.1963   51.701   3.9661 7.346344 5.773964 
1 1 1   17   26   22 o   47.340   3.7929   23.989   3.5780   24.709   5.3186   23.395   4.8359   47.869   5.5553   46.810   5.1654 1.059418 7.585739 
1 1 1   17   26   23 o   38.291   6.4685   19.263   4.9009   15.972   7.5870   21.620   6.4202   34.148   10.275   42.435   7.8601 -8.286884 12.93695 
1 1 1   17   26   24 o   17.888   5.7673   0.8091   3.2486  -3.7351   10.129   1.3301   3.4298   20.124   9.4980   15.653   6.5448 4.470975 11.53462 
1 1 1   17   26   25 o   27.693   7.0492   6.8359   3.9972   21.141   9.8349   4.0053   4.3749   35.783   11.823   19.603   7.6800 16.17921 14.09841 
1 1 1   17   26   26 o   23.062   6.3898   5.5106   3.0892   9.5152   9.4960   5.0366   3.2669   25.629   10.811   20.496   6.8141 5.132460 12.77965 
1 1 1   17   27    0 o   66.717   3.4640   40.571   4.0798   35.431   4.6813   56.806   8.3198   59.001   4.0046   74.434   5.6533 0.000000 0.000000 
1 1 1   17   27    1 o   64.593   2.2840   41.134   2.9217   48.801   4.5162   35.615   3.8315   69.668   3.2412   59.518   3.2188 10.14996 4.567943 
1 1 1   17   27    2 o   86.973   2.2249   70.937   3.7256   96.721   6.4197   57.844   4.5748   98.072   3.2730   75.875   3.0147 22.19708 4.449794 
1 1 1   17   27    3 o   64.079   2.4077   41.063   3.0674   43.542   4.6454   39.147   4.0846   65.769   3.5316   62.390   3.2734 3.378746 4.815348 
1 1 1   17   27    4 o   69.539   2.4917   41.586   3.1957   71.103   6.1166   30.504   3.7479   84.020   3.6399   55.057   3.4036 28.96277 4.983354 
1 1 1   17   27    5 o   51.468   2.5695   22.618   2.3732   36.873   4.8616   18.158   2.7192   60.447   4.0214   42.490   3.1998 17.95768 5.139088 
1 1 1   17   27    6 o   61.599   4.5083   34.819   5.1249   50.129   9.8404   29.121   6.0032   69.748   7.0543   53.451   5.6157 16.29661 9.016573 
1 1 1   17   27    7 o   27.603   6.0383   8.0242   3.6270   8.1372   4.6654   7.8515   5.7664   27.598   7.9930   27.608   9.0530 -0.9180069E-02 12.07666 
1 1 1   17   27    8 o   63.666   3.0958   39.825   3.8801   33.362   4.9966   49.643   6.1585   57.365   4.3551   69.966   4.4011 -12.60075 6.191585 
1 1 1   17   27    9 o   63.572   3.1616   40.253   3.9693   32.486   5.2632   50.497   6.0444   56.552   4.6534   70.591   4.2813 -14.03913 6.323256 
1 1 1   17   27   10 o   49.188   4.3742   24.629   3.9259   24.266   4.6672   25.509   7.2598   48.848   4.7772   49.528   7.3290 -0.6797523 8.748478 
1 1 1   17   27   11 o   23.216   5.8139   5.1020   3.4145   6.1660   4.5389   3.7149   5.1826   24.509   8.0319   21.923   8.4079 2.586657 11.62777 
1 1 1   17   27   12 o   71.271   2.6113   51.444   3.7158   51.596   5.4190   51.310   5.1049   71.343   3.7978   71.198   3.5850 0.1453857 5.222630 
1 1 1   17   27   13 o   44.941   6.6265   22.404   5.8788   27.521   8.4916   17.694   8.1467   50.642   8.3840   39.240   10.264 11.40122 13.25291 
1 1 1   17   27   14 o   61.353   2.1808   28.057   2.0670   56.298   5.5083   23.428   2.2300   74.450   3.6993   48.255   2.3106 26.19486 4.361658 
1 1 1   17   27   15 o   38.947   3.2241   13.337   2.1190   20.155   4.7734   11.664   2.3648   44.022   5.4217   33.873   3.4908 10.14886 6.448250 
1 1 1   17   27   16 o   21.375   5.1555   3.4301   2.3029   7.9866   4.9722   2.1857   2.5984   26.667   8.3787   16.083   6.0093 10.58364 10.31093 
1 1 1   17   27   17 o   28.711   5.6614   9.8111   3.5892   12.895   4.6591   5.3097   5.6291   33.968   7.0896   23.453   8.8287 10.51498 11.32290 
1 1 1   17   27   18 o   44.637   3.6415   20.911   3.2458   21.592   4.7511   20.316   4.4447   45.275   5.2469   43.999   5.0509 1.276077 7.282973 
1 1 1   17   27   19 o   42.715   3.4301   19.206   2.9156   19.747   3.9689   18.572   4.2970   43.487   4.5633   41.944   5.1224 1.543663 6.860244 
1 1 1   17   27   20 o   25.975   6.3201   6.3998   3.3834   12.235   7.4530   4.8852   3.7972   30.769   10.292   21.181   7.3379 9.588230 12.64018 
1 1 1   17   27   21 o   30.379   5.6243   11.141   3.0310   9.9918   7.1102   11.396   3.3507   28.101   10.011   32.657   5.1301 -4.556265 11.24856 
1 1 1   17   27   22 o   30.777   6.9609   9.3696   3.3011   19.197   10.692   8.3341   3.4707   34.847   12.290   26.707   6.5408 8.140209 13.92176 
1 1 1   17   27   23 o   16.591   5.3643  -0.6356   3.5139  -2.2014   7.2578  -0.1562   4.0159   18.083   8.3880   15.099   6.6891 2.984513 10.72859 
1 1 1   17   27   24 o   22.269   6.2870   5.3124   3.2377   5.1029   10.040   5.3367   3.4204   23.433   10.464   21.104   6.9724 2.328505 12.57407 
1 1 1   17   27   25 o   20.812   6.6861   1.4138   5.4994   7.0980   10.155  -0.9451   6.5417   24.170   10.681   17.454   8.0451 6.716476 13.37218 
1 1 1   17   28    0 o   43.723   5.7246   20.208   3.6978   19.379   4.1749   23.225   7.9656   43.005   4.9668   44.441   10.316 0.000000 0.000000 
1 1 1   17   28    1 o  132.572   2.9580  166.309   7.2884  148.708   8.6349  209.917   13.591  121.400   3.5564  143.744   4.7277 -22.34444 5.915963 
1 1 1   17   28    2 o   61.375   2.5108   37.909   3.0454   38.670   4.7021   37.360   3.9969   61.864   3.8004   60.886   3.2823 0.9771805 5.021568 
1 1 1   17   28    3 o   15.363   4.4952   0.7069   2.2741  -0.2617   3.3799   1.5081   3.0738   14.608   6.3139   16.118   6.4000 -1.509666 8.990314 
1 1 1   17   28    4 f   72.690   3.3828   49.013   4.3260   44.421   4.9454   63.976   8.9272   66.312   3.7289   79.068   5.6452 -12.75620 6.765598 
1 1 1   17   28    5 o   19.137   5.6628   0.6430   3.5524  -0.6335   4.4980   2.7591   5.7914   16.519   7.2128   21.755   8.7318 -5.236094 11.32555 
1 1 1   17   28    6 o   38.622   6.5863   17.033   4.8397   13.159   8.9870   18.615   5.7436   34.804   11.302   42.441   6.7666 -7.636909 13.17264 
1 1 1   17   28    7 o   47.027   4.0431   22.808   3.7402   23.577   4.9195   21.755   5.7577   48.085   5.1154   45.969   6.2627 2.116444 8.086282 
1 1 1   17   28    8 o   83.181   2.6278   70.466   4.3342   75.015   5.8864   65.080   6.4055   86.206   3.4142   80.156   3.9956 6.049500 5.255635 
1 1 1   17   28    9 o   37.867   4.9960   16.832   3.5075   22.187   4.5814   9.2494   5.4521   46.594   4.9163   29.141   8.6988 17.45364 9.991947 
1 1 1   17   28   10 o   71.743   3.1751   51.354   4.2493   49.397   5.1116   55.732   7.6452   69.817   3.6607   73.669   5.1888 -3.852081 6.350183 
1 1 1   17   28   11 o   29.786   5.8064   9.4068   3.5087   7.7815   4.4575   12.054   5.6889   26.722   7.8368   32.850   8.5698 -6.127895 11.61282 
1 1 1   17   28   12 f   67.765   3.9236   49.467   4.6388   51.795   5.4606   43.432   8.7926   71.361   3.8260   64.168   6.8512 7.193031 7.847126 
1 1 1   17   28   13 o   85.918   3.4681   74.658   5.7657   82.444   9.6232   70.299   7.2013   89.049   5.4033   82.787   4.3493 6.262383 6.936290 
1 1 1   17   28   14 f   18.845   5.4086   2.0974   3.1802   1.4644   4.3658   2.8129   4.6418   17.923   7.4319   19.767   7.8599 -1.844679 10.81716 
1 1 1   17   28   15 o   55.449   3.2573   31.504   3.5897   34.663   5.4630   29.103   4.7621   57.824   4.7238   53.075   4.4862 4.748501 6.514625 
1 1 1   17   28   16 o   34.162   5.6335   16.171   3.9361   5.0530   7.6809   20.130   4.5838   24.569   9.9753   43.755   5.2380 -19.18617 11.26691 
1 1 1   17   28   17 o   25.186   6.1810   3.4421   2.9944   14.922   7.9148   1.5245   3.2349   34.371   10.526   16.000   6.4827 18.37081 12.36194 
1 1 1   17   28   18 o   24.383   6.0200   3.0288   2.9271   14.655   7.5297   0.9592   3.1770   33.672   10.258   15.095   6.3044 18.57726 12.04004 
1 1 1   17   28   19 o   39.206   5.6257   16.280   3.7494   21.892   7.8804   14.638   4.2628   41.653   9.6424   36.760   5.7981 4.892868 11.25140 
1 1 1   17   28   20 o   22.504   6.0222   5.1819   3.0872   5.0038   7.7929   5.2151   3.3623   23.597   9.8659   21.412   6.9089 2.185198 12.04446 
1 1 1   17   28   21 o   20.818   5.6415   1.9370   3.0152   10.275   6.3107  -0.5295   3.4323   27.873   9.4707   13.763   6.1327 14.10988 11.28293 
1 1 1   17   28   22 o   46.866   6.1804   26.330   3.6883   29.051   10.494   25.946   3.9397   44.049   11.708   49.682   3.9649 -5.632713 12.36081 
1 1 1   17   28   23 o   18.461   5.8286   2.0370   3.2725  -3.5132   10.474   2.6374   3.4450   19.866   9.4867   17.055   6.7744 2.811031 11.65720 
1 1 1   17   28   24 o   26.938   6.7290   8.8603   3.4273   13.838   10.430   8.2577   3.6288   28.113   11.554   25.763   6.9018 2.349360 13.45802 
1 1 1   17   29    1 o   45.066   5.2271   22.960   3.5312   23.925   3.9537   19.154   7.8506   48.599   4.0677   41.533   9.6304 7.066185 10.45424 
1 1 1   17   29    2 o   54.651   3.4995   31.286   3.3071   32.191   3.8502   28.739   6.4585   56.476   3.4087   52.827   6.1129 3.648746 6.999057 
1 1 1   17   29    3 o   48.118   4.6422   27.345   3.6914   32.090   4.4896   17.442   6.4858   56.281   3.9885   39.954   8.3841 16.32671 9.284444 
1 1 1   17   29    4 o   31.724   5.0351   12.783   3.3640   17.667   4.1119   2.8966   5.8498   41.596   4.9427   21.853   8.7737 19.74253 10.07016 
1 1 1   17   29    5 o   45.095   4.0795   21.035   3.4473   21.192   4.2123   20.716   5.9986   45.590   4.6197   44.599   6.7251 0.9916534 8.158983 
1 1 1   17   29    6 o   33.611   6.8304   12.899   4.6834   10.929   8.5245   13.750   5.6051   31.892   11.000   35.331   8.1009 -3.439144 13.66079 
1 1 1   17   29    7 f   18.519   5.4667   1.2062   3.3533   2.1732   4.2664  -0.3567   5.4238   18.819   7.5188   18.218   7.9377 0.6015968 10.93338 
1 1 1   17   29    8 o   66.512   2.9533   45.952   3.8390   50.830   5.1073   39.615   5.8207   70.806   3.6065   62.219   4.6776 8.587082 5.906538 
1 1 1   17   29    9 f   19.933   5.5793   2.4743   3.4762   4.8131   4.1946  -2.6539   6.2111   22.087   7.7065   17.779   8.0698 4.307615 11.15852 
1 1 1   17   29   10 o   43.965   6.8265   23.780   6.1680   33.038   8.1950   11.683   9.3681   55.601   7.3695   32.329   11.493 23.27166 13.65306 
1 1 1   17   29   11 o   49.682   5.9064   27.448   5.6487   33.992   8.2045   21.550   7.7886   56.192   7.3004   43.171   9.2869 13.02075 11.81282 
1 1 1   17   29   12 o   17.685   5.6730  -1.3998   3.1104   1.5309   7.9653  -1.9271   3.3787   22.529   9.7146   12.841   5.8616 9.687738 11.34598 
1 1 1   17   29   13 o   25.724   6.2499   6.2428   3.0758   9.0086   7.8447   5.7404   3.3435   28.591   10.482   22.856   6.8099 5.734423 12.49985 
1 1 1   17   29   14 f   29.125   5.6239   10.391   3.0123   6.3318   7.5208   11.166   3.2875   25.593   10.059   32.656   5.0335 -7.063074 11.24778 
1 1 1   17   29   15 o   25.477   5.5488   7.7746   2.9516   4.4846   6.5345   8.6180   3.3084   23.077   9.2697   27.877   6.1014 -4.799627 11.09751 
1 1 1   17   29   16 o   52.225   3.9151   23.110   3.2049   40.316   8.1715   19.982   3.4841   60.508   6.7524   43.942   3.9644 16.56570 7.830115 
1 1 1   17   29   17 o   53.261   3.9722   27.747   3.3334   35.466   7.9365   26.093   3.6731   56.249   7.0547   50.273   3.6531 5.976345 7.944473 
1 1 1   17   29   18 o   31.294   5.8229   11.856   3.1525   10.826   7.7758   12.058   3.4486   28.986   10.454   33.602   5.1315 -4.616867 11.64589 
1 1 1   17   29   19 o   25.852   6.0694   7.2016   2.8856   9.8707   7.7225   6.7685   3.1109   27.525   10.345   24.179   6.3510 3.346056 12.13883 
1 1 1   17   29   20 f   33.590   6.0077   11.597   3.2569   19.997   7.9513   9.9034   3.5702   37.959   10.238   29.220   6.2892 8.738840 12.01536 
1 1 1   17   29   21 o   34.823   6.6639   16.024   3.5481   16.223   11.619   16.003   3.7260   31.141   12.419   38.504   4.8385 -7.362856 13.32789 
1 1 1   17   29   22 o   25.818   6.3183   8.9844   3.4520   4.4379   11.529   9.4321   3.6180   23.610   10.798   28.026   6.5634 -4.416353 12.63652 
1 1 1   17   29   23 f   27.359   7.0182   8.4155   3.3946   18.691   11.146   7.3649   3.5639   30.593   12.175   24.125   6.9857 6.467976 14.03646 
1 1 1   17   30    0 f   32.519   9.7375   14.766   5.8254   19.101   11.350   13.216   6.7875   34.691   15.498   30.347   11.794 0.000000 0.000000 
1 1 1   17   30    1 o   38.466   3.0903   14.850   2.3338   13.891   2.9873   16.353   3.7386   36.953   4.0421   39.980   4.6755 -3.027874 6.180522 
1 1 1   17   30    2 o   23.328   6.3226   4.3792   3.3721   4.4288   8.2611   4.3693   3.6939   25.604   10.365   21.052   7.2428 4.552813 12.64520 
1 1 1   17   30    3 o   60.798   4.1206   35.944   4.1581   42.787   9.1533   34.164   4.6675   63.653   7.1900   57.943   4.0276 5.709644 8.241261 
1 1 1   17   30    4 o   22.649   6.4967   0.3649   4.0021   9.2524   8.6524  -2.0540   4.5140   30.063   11.010   15.236   6.9002 14.82714 12.99332 
1 1 1   17   30    5 o   75.352   3.4399   54.955   4.3111   64.654   9.4526   52.407   4.8443   78.782   5.9992   71.922   3.3678 6.859886 6.879830 
1 1 1   17   30    6 o   38.205   6.8576   16.865   5.1751   16.645   8.2499   17.007   6.6450   37.627   10.544   38.783   8.7713 -1.156616 13.71528 
1 1 1   17   30    7 o   26.302   6.5250   5.6675   3.4350   11.206   8.2125   4.4931   3.7817   31.437   10.801   21.168   7.3240 10.26918 13.04997 
1 1 1   17   30    8 o   24.606   6.2647   2.7287   3.4116   13.282   7.8866   0.2994   3.7840   33.450   10.560   15.762   6.7433 17.68766 12.52946 
1 1 1   17   30    9 o   35.628   5.8777   12.528   3.4018   18.333   7.9136   11.213   3.7677   39.134   10.058   32.123   6.0854 7.010845 11.75539 
1 1 1   17   30   10 o   41.456   5.7092   17.459   4.2572   25.644   7.9801   14.202   5.0332   47.267   8.7704   35.645   7.3118 11.62196 11.41847 
1 1 1   17   30   11 f   25.634   6.2646   6.0282   3.0991   9.7245   7.7700   5.3289   3.3796   29.173   10.458   22.096   6.9009 7.077135 12.52929 
1 1 1   17   30   12 o   19.777   5.9284   1.9363   3.0501   2.7252   8.0494   1.8040   3.2958   23.060   9.8494   16.495   6.6009 6.565449 11.85674 
1 1 1   17   30   13 o   20.549   6.0617   1.0369   3.0277   7.6130   8.0296  -0.0531   3.2690   26.864   10.429   14.234   6.1817 12.62924 12.12348 
1 1 1   17   30   14 o   45.917   6.4882   24.282   3.4399   26.544   11.357   24.053   3.6094   43.531   12.427   48.303   3.7362 -4.772034 12.97643 
1 1 1   17   30   15 o   58.107   3.7521   32.400   3.3280   42.226   8.2970   30.516   3.6331   61.699   6.7238   54.515   3.3322 7.184471 7.504170 
1 1 1   17   30   16 o   20.764   5.8858   3.7322   3.0290   2.9057   7.7735   3.8802   3.2890   22.266   9.5990   19.261   6.8139 3.004213 11.77151 
1 1 1   17   30   17 o   20.719   5.9399   3.5456   3.0299   4.3669   7.7746   3.3986   3.2900   23.029   9.7520   18.409   6.7843 4.620735 11.87979 
1 1 1   17   30   18 o   17.979   5.4916   1.9114   2.9806  -1.3324   7.7291   2.4780   3.2305   19.095   8.7785   16.862   6.6008 2.232922 10.98329 
1 1 1   17   30   19 o   31.045   6.2604   10.216   3.4263   17.955   7.7930   8.3613   3.8147   35.737   10.324   26.353   7.0839 9.383501 12.52077 
1 1 1   17   30   20 o   34.479   5.7762   15.378   3.4047   14.629   7.5937   15.567   3.8091   31.265   10.389   37.692   5.0528 -6.426897 11.55248 
1 1 1   17   30   21 o   25.148   6.4556   8.1496   3.4483   5.8293   11.472   8.3800   3.6155   24.124   10.954   26.172   6.8339 -2.047426 12.91125 
1 1 1   17   31    0 o   26.812   8.7745   7.0589   3.2508   18.500   11.216   6.0097   3.3966   33.324   15.388   20.300   8.4363 0.000000 0.000000 
1 1 1   17   31    1 o   65.192   3.3504   34.889   3.5736   61.560   8.6137   29.344   3.9275   76.731   5.6129   53.653   3.6601 23.07842 6.700882 
1 1 1   17   31    2 o   30.216   6.3085   9.3431   3.4178   12.467   7.9128   8.6265   3.7896   32.530   10.605   27.902   6.8355 4.627995 12.61695 
1 1 1   17   31    3 o   66.605   3.5138   40.533   3.6878   55.575   8.9719   37.474   4.0454   72.497   6.1878   60.713   3.3316 11.78325 7.027657 
1 1 1   17   31    4 o   74.764   3.3815   54.014   4.2663   65.352   9.2106   50.917   4.8138   78.798   5.8445   70.729   3.4030 8.068428 6.762999 
1 1 1   17   31    5 o   70.020   3.4358   45.395   4.0709   61.749   8.9616   41.143   4.5695   76.541   5.8542   63.498   3.5982 13.04256 6.871523 
1 1 1   17   31    6 o   44.677   5.9999   22.848   5.0481   21.415   8.2336   23.711   6.3901   42.378   9.8861   46.975   6.8016 -4.596828 11.99985 
1 1 1   17   31    7 o   32.786   6.0794   10.488   3.1988   16.076   8.0424   9.4379   3.4865   36.239   10.494   29.333   6.1409 6.905870 12.15885 
1 1 1   17   31    8 o   22.491   5.7648   5.3684   3.2814  -1.4752   7.8737   6.8069   3.6098   20.327   9.1646   24.656   6.9958 -4.328255 11.52960 
1 1 1   17   31    9 o   48.271   4.3168   20.285   3.4455   34.429   8.1125   17.172   3.8058   55.943   7.2506   40.599   4.6871 15.34476 8.633683 
1 1 1   17   31   10 o   27.527   6.1881   5.2997   2.8595   16.377   8.0029   3.6785   3.0616   36.059   10.477   18.994   6.5881 17.06487 12.37613 
1 1 1   17   31   11 o   39.622   5.6679   18.694   3.2269   16.890   8.1424   19.031   3.5147   36.357   10.569   42.886   4.0977 -6.528923 11.33572 
1 1 1   17   31   12 o   33.349   5.8688   12.730   3.0323   13.425   8.1275   12.618   3.2683   32.058   10.748   34.640   4.7174 -2.582859 11.73752 
1 1 1   17   31   13 o   37.440   7.1475   12.634   3.2636   26.729   12.578   11.617   3.3794   41.831   13.350   33.048   5.1128 8.782860 14.29510 
1 1 1   17   31   14 o   35.503   5.8938   17.024   3.2564   11.408   8.6830   17.943   3.5129   29.582   10.999   41.424   4.2401 -11.84204 11.78763 
1 1 1   17   31   15 o   35.910   5.8411   12.017   3.1386   22.838   8.3661   10.245   3.3859   41.582   10.137   30.238   5.8059 11.34425 11.68222 
1 1 1   17   31   16 o   24.492   6.0473   6.7606   2.9938   7.5914   7.8187   6.6179   3.2408   25.239   10.139   23.745   6.5937 1.493649 12.09452 
1 1 1   17   31   17 o   35.540   5.7654   16.702   3.1905   13.658   8.0800   17.265   3.4727   30.721   10.698   40.358   4.3023 -9.636841 11.53084 
1 1 1   17   31   18 o   29.983   5.7723   12.256   3.4098   8.3846   7.7790   13.177   3.7936   25.428   10.155   34.538   5.4920 -9.110048 11.54469 
1 1 1   17   31   19 o   19.943   6.0586   1.7701   3.3293   8.5019   8.1364   0.4163   3.6488   25.058   10.236   14.828   6.4852 10.22947 12.11715 
1 1 1   17   31   20 o   24.151   6.2808   7.9347   3.5190   2.2982   12.028   8.4622   3.6800   22.287   10.469   26.016   6.9416 -3.728985 12.56158 
1 1 1   17   32    0 o   14.631   6.6143   2.1918   2.7675  -3.2811   10.615   2.5909   2.8667   16.029   10.979   13.233   7.3793 0.000000 0.000000 
1 1 1   17   32    1 o   45.805   5.4034   20.755   4.5823   34.634   8.1474   14.334   5.5419   56.296   7.2362   35.314   8.0266 20.98219 10.80688 
1 1 1   17   32    2 o   60.164   3.8919   34.313   3.6140   44.723   8.9078   32.262   3.9541   64.152   6.9428   56.177   3.5193 7.974220 7.783806 
1 1 1   17   32    3 o   53.088   5.2451   25.037   3.5394   40.126   11.382   23.422   3.7240   58.444   9.7378   47.732   3.9010 10.71249 10.49012 
1 1 1   17   32    4 o   51.989   4.1543   24.577   3.4260   36.500   8.3586   22.170   3.7560   57.608   7.2547   46.369   4.0501 11.23932 8.308692 
1 1 1   17   32    5 o   20.337   6.0825   0.9081   3.2606   6.5371   8.0247  -0.2050   3.5685   25.985   10.334   14.689   6.4188 11.29615 12.16494 
1 1 1   17   32    6 o   24.115   5.7548   6.8512   3.2218   0.3849   7.9227   8.1323   3.5265   21.337   9.4312   26.894   6.5974 -5.557037 11.50968 
1 1 1   17   32    7 o   34.302   5.9342   12.707   3.2514   15.166   8.1010   12.235   3.5498   34.538   10.664   34.066   5.2102 0.4720573 11.86837 
1 1 1   17   32    8 o   28.483   6.3957   8.2058   3.3526   12.934   8.0055   7.2003   3.6919   31.864   10.667   25.102   7.0597 6.762695 12.79144 
1 1 1   17   32    9 f   31.693   5.9067   12.134   3.2431   10.615   8.0343   12.430   3.5447   29.179   10.617   34.207   5.1813 -5.027462 11.81348 
1 1 1   17   32   10 o   16.066   5.0480   0.3081   2.8551 -10.1289   7.9635   1.8476   3.0584   16.119   7.8282   16.012   6.3758 0.1066589 10.09610 
1 1 1   17   32   11 o   31.871   5.7755   13.476   3.1502   8.2972   8.3695   14.331   3.4003   26.847   10.592   36.894   4.6081 -10.04689 11.55109 
1 1 1   17   32   12 o   29.952   7.3567   6.2437   3.1081   23.462   12.022   5.0104   3.2175   38.819   13.072   21.085   6.7540 17.73323 14.71335 
1 1 1   17   32   13 o   41.196   5.7982   18.560   3.3317   23.453   8.9591   17.774   3.5891   41.336   10.741   41.056   4.3710 0.2798996 11.59631 
1 1 1   17   32   14 o   38.567   5.8517   18.162   3.5150   18.465   8.2736   18.095   3.8829   36.005   10.709   41.128   4.7205 -5.122463 11.70349 
1 1 1   17   32   15 o   21.753   6.2667   2.1522   3.3443   11.519   8.2629   0.3172   3.6573   28.564   10.708   14.941   6.5140 13.62293 12.53334 
1 1 1   17   32   16 o   28.797   6.1684   8.0394   2.8847   16.519   7.9148   6.7403   3.0978   33.670   10.570   23.923   6.3624 9.747231 12.33679 
1 1 1   17   32   17 o   17.286   5.4211   1.2521   3.3698  -4.7565   8.1280   2.4993   3.7030   17.425   8.3295   17.147   6.9406 0.2779999 10.84215 
1 1 1   17   32   18 o   19.223   5.9163   1.9016   3.0887   6.6449   8.1868   1.1143   3.3352   23.442   9.9703   15.004   6.3721 8.437889 11.83263 
1 1 1   17   33    0 o   77.547   5.7919   66.117   8.6499   81.276   12.649   52.800   11.856   86.791   7.3897   68.303   8.9206 0.000000 0.000000 
1 1 1   17   33    1 o   45.249   4.2228   16.542   2.7937   31.727   7.9146   14.380   2.9859   53.221   7.4357   37.277   4.0050 15.94312 8.445654 
1 1 1   17   33    2 o   18.229   5.6762   0.6492   3.0292   1.7714   7.6494   0.4405   3.2989   21.705   9.4416   14.754   6.3036 6.951670 11.35248 
1 1 1   17   33    3 o   30.341   5.8865   11.038   3.1969   9.3255   7.9273   11.370   3.4936   28.001   10.490   32.680   5.3452 -4.678829 11.77292 
1 1 1   17   33    4 o   25.383   6.0288   7.1559   3.0200   6.8187   7.7836   7.2157   3.2767   25.572   10.175   25.194   6.4699 0.3781166 12.05764 
1 1 1   17   33    5 o   19.063   5.7726   1.9607   3.0637   1.1017   7.9097   2.1123   3.3230   21.354   9.4333   16.772   6.6561 4.582296 11.54515 
1 1 1   17   33    6 o   33.560   5.9116   12.881   3.1529   14.039   8.1141   12.675   3.4218   32.528   10.739   34.591   4.9461 -2.062389 11.82328 
1 1 1   17   33    7 o   19.636   5.7073   3.1454   3.2683 -14.4199   11.235   4.7691   3.4160   18.467   9.0410   20.805   6.9679 -2.338387 11.41450 
1 1 1   17   33    8 o   21.195   6.2301   3.8594   3.2152  -4.7013   11.977   4.5243   3.3377   22.049   10.384   20.341   6.8876 1.707869 12.46024 
1 1 1   17   33    9 o   29.630   6.1433   10.549   3.1466   10.295   8.7070   10.587   3.3747   28.392   10.896   30.869   5.6787 -2.476807 12.28658 
1 1 1   17   33   10 o   19.048   5.9279   0.1339   3.0088   6.5489   8.2853  -0.8406   3.2292   24.941   10.282   13.155   5.9029 11.78539 11.85577 
1 1 1   17   33   11 o   27.026   6.5800   8.8064   3.2868   6.8678   11.849   8.9680   3.4211   26.189   11.560   27.863   6.2881 -1.673792 13.15995 
1 1 1   17   33   12 o   18.552   5.5830   2.4802   3.0195  -1.7779   8.1842   3.1511   3.2486   19.269   8.9263   17.834   6.7082 1.435623 11.16595 
1 1 1   17   33   13 o   21.787   6.2867   2.1465   3.1305   11.841   8.5191   0.6331   3.3660   28.804   10.857   14.770   6.3408 14.03418 12.57332 
1 1 1   17   33   14 o   16.071   5.3657  -1.6819   3.1599  -0.7440   8.2426  -1.8435   3.4212   19.590   9.0302   12.552   5.7981 7.037978 10.73134 
1 1 1   17   33   15 o   17.664   5.7171  -1.0116   3.1002   6.0967   8.2326  -2.1861   3.3465   23.269   9.9504   12.060   5.6332 11.20858 11.43430 
1 1 1   17   33   16 o   19.753   5.9803  -2.0496   3.4975   12.454   8.1819  -5.2923   3.8689   28.273   10.644   11.234   5.4558 17.03944 11.96057 
1 1 1   17   34    0 o   26.708   10.277   13.895   7.7077   14.938   10.615   12.732   11.210   27.874   14.611   25.541   14.455 0.000000 0.000000 
1 1 1   17   34    1 o   32.748   7.2616   14.127   5.3970   11.157   7.5962   17.155   7.6693   29.366   10.359   36.130   10.180 -6.763872 14.52319 
1 1 1   17   34    2 o   28.605   7.2877   10.417   5.3740   8.8623   7.7026   11.892   7.5014   27.058   10.287   30.153   10.326 -3.094398 14.57536 
1 1 1   17   34    3 o   57.140   4.9847   36.609   5.6428   43.741   8.3121   30.514   7.6851   62.641   6.6347   51.639   7.4412 11.00254 9.969486 
1 1 1   17   34    4 o   25.811   7.1197   7.5232   5.3213   9.6353   7.8593   5.7353   7.2309   27.693   10.431   23.929   9.6934 3.763578 14.23934 
1 1 1   17   34    5 o   45.153   4.9356   18.296   3.8304   35.987   8.2928   13.498   4.3187   55.918   7.4151   34.388   6.5159 21.53047 9.871189 
1 1 1   17   34    6 o   21.821   6.1657   4.0525   3.2579   6.6853   7.9405   3.5195   3.5725   24.835   10.123   18.807   7.0424 6.027653 12.33140 
1 1 1   17   34    7 o   18.002   5.7454  -0.2235   4.2393  -3.9521   7.9697   1.2478   5.0063   18.173   8.5335   17.831   7.6954 0.3418884 11.49087 
1 1 1   17   34    8 o   20.659   5.9746   3.7833   3.1649   3.3867   8.2017   3.8527   3.4306   22.261   9.7295   19.058   6.9370 3.202524 11.94928 
1 1 1   17   34    9 o   24.317   6.1777   6.6758   3.1281   7.5649   8.2816   6.5278   3.3784   25.179   10.313   23.455   6.8046 1.723999 12.35531 
1 1 1   17   34   10 o   65.763   5.1920   45.344   3.7914   57.449   13.109   44.239   3.9607   65.975   9.9347   65.550   3.0211 0.4253387 10.38394 
1 1 1   17   34   11 o   25.904   5.8826   8.9063   3.2027   4.7516   8.5358   9.5870   3.4551   23.078   10.005   28.730   6.1898 -5.651619 11.76518 
1 1 1   17   34   12 o   26.085   5.7629   9.3457   3.1128   5.1654   8.3759   10.016   3.3529   22.780   9.8940   29.390   5.9120 -6.609941 11.52574 
1 1 1   17   34   13 o   24.526   7.0678   4.9640   3.2790   16.293   11.849   4.0245   3.4123   30.054   12.327   18.998   6.9182 11.05646 14.13559 
1 1 1   17   34   14 o   21.687   6.8584   1.9502   3.2800   15.059   12.175   0.9243   3.4060   28.506   12.143   14.869   6.3806 13.63754 13.71689 
1 1 1   17   35    0 f   20.083   8.9476   6.2327   7.4629   3.1538   10.404   9.4960   10.711   18.004   11.846   22.161   13.413 0.000000 0.000000 
1 1 1   17   35    1 o   37.690   7.0649   19.367   5.4083   19.752   7.8346   19.017   7.4750   37.897   10.136   37.483   9.8443 0.4135246 14.12986 
1 1 1   17   35    2 o   23.945   6.9092   6.3439   5.2269   7.0520   7.6125   5.7123   7.1894   24.585   9.9513   23.305   9.5875 1.279860 13.81842 
1 1 1   17   35    3 o   26.139   7.0406   8.2382   5.2848   13.003   7.8145   4.2226   7.1742   30.200   10.521   22.077   9.3594 8.122963 14.08116 
1 1 1   17   35    4 o   26.874   7.5776   9.0119   6.0915   5.9993   7.9074   13.410   9.5536   23.822   9.9476   29.927   11.434 -6.105610 15.15528 
1 1 1   17   35    5 o   25.780   7.4870   8.1736   6.1244   7.9874   7.9396   8.4473   9.6239   25.419   10.215   26.141   10.949 -0.7216072 14.97392 
1 1 1   17   35    6 o   20.928   6.4884   1.7214   5.1913   5.8292   8.0742  -1.1734   6.7779   23.751   9.9919   18.105   8.2802 5.645742 12.97687 
1 1 1   17   35    7 o   25.531   7.0582   8.3569   5.1937   8.2782   8.0764   8.4124   6.7819   25.546   10.287   25.516   9.6668 0.3033447E-01 14.11648 
1 1 1   17   35    8 o   32.727   7.0665   15.736   5.1892   12.781   8.1564   17.745   6.7260   29.197   10.690   36.258   9.2451 -7.060192 14.13305 
1 1 1   17   35    9 o   38.110   7.9464   21.471   5.8627   27.004   12.431   19.888   6.6485   37.465   13.248   38.756   8.7795 -1.291264 15.89272 
1 1 1   17   35   10 o   28.544   6.9576   12.227   5.1767   7.3260   8.4958   15.121   6.5287   24.243   10.226   32.846   9.4368 -8.603395 13.91523 
1 1 1   17   35   11 o   20.844   6.1587   2.8897   3.0952   9.8848   8.3628   1.7793   3.3318   25.909   10.454   15.779   6.5146 10.13015 12.31746 
1 1 1   17   35   12 o   21.235   6.1382   0.8472   3.0455   15.589   8.4173  -1.3734   3.2668   30.097   10.875   12.373   5.6961 17.72443 12.27639 
1 1 1   17   36    0 o   32.618   10.666   21.026   7.6208   20.955   10.845   21.096   10.711   32.432   15.123   32.803   15.044 0.000000 0.000000 
1 1 1   17   36    1 o   36.171   7.1385   19.103   5.4874   15.410   7.8554   22.624   7.6687   31.841   10.566   40.500   9.6013 -8.658876 14.27698 
1 1 1   17   36    2 o   29.198   6.8601   10.865   5.0080   19.862   7.9241   4.8804   6.4623   36.751   10.345   21.644   9.0126 15.10677 13.72022 
1 1 1   17   36    3 o   27.355   7.6602   11.442   6.2534   12.314   7.9710   10.046   10.084   28.448   10.546   26.263   11.113 2.185450 15.32041 
1 1 1   17   36    4 o   39.215   6.8810   22.257   5.5208   16.931   8.1810   26.710   7.4810   33.021   10.783   45.409   8.5509 -12.38829 13.76202 
1 1 1   17   36    5 o   31.499   7.2897   14.392   5.3429   19.384   8.2033   10.714   7.0412   35.759   10.669   27.238   9.9361 8.520449 14.57948 
1 1 1   17   36    6 f   25.258   7.1059   8.5901   5.2972   10.467   8.2732   7.2863   6.8962   26.655   10.526   23.861   9.5484 2.794724 14.21181 
1 1 1   17   36    7 o   18.768   6.0757   0.1709   5.1182  -1.5784   8.0812   1.3426   6.6137   18.607   8.7114   18.928   8.4715 -0.3207111 12.15135 
1 1 1   17   36    8 o   18.965   6.1359  -0.4710   5.7310 -17.8090   11.843   4.8309   6.5489   16.789   8.3947   21.142   8.9514 -4.352158 12.27184 
1 1 1   17   37    0 f   15.738   7.6416  -0.3095   7.3743   4.1169   10.660  -4.3720   10.212   17.555   11.700   13.921   9.8333 0.000000 0.000000 
1 1 1   17   37    1 o   26.748   7.7418   11.762   6.3589   9.1674   7.9152   16.485   10.679   24.541   10.072   28.955   11.760 -4.413948 15.48364 
1 1 1   18    0    0 o  104.652   4.3605  109.634   8.9818  103.081   11.811  118.620   13.832  100.992   5.8891  108.312   6.4322 0.000000 0.000000 
1 1 1   18    0    1 o  152.613   3.8351  235.398   10.895  230.014   19.107  237.992   13.262  151.178   6.3436  154.048   4.3118 0.000000 0.000000 
1 1 1   18    0    2 o   45.648   8.3442   25.044   6.1299   23.085   11.114   25.900   7.3488   41.894   14.674   49.403   7.9479 0.000000 0.000000 
1 1 1   18    0    3 o   23.735   8.0086   7.5090   4.5667   4.1415   5.9799   12.221   7.0737   18.017   10.421   29.453   12.163 0.000000 0.000000 
1 1 1   18    0    4 o   92.520   4.0391   89.664   6.9669   77.119   11.568   96.804   8.7273   86.985   6.7287   98.054   4.4702 0.000000 0.000000 
1 1 1   18    0    5 o  188.306   4.0725  354.940   14.425  359.058   25.054  352.899   17.643  189.002   6.6460  187.611   4.7086 0.000000 0.000000 
1 1 1   18    0    6 o   82.982   3.4015   69.615   5.5895   69.512   8.2159   69.703   7.6264   82.890   4.9935   83.074   4.6201 0.000000 0.000000 
1 1 1   18    0    7 o  139.724   3.4905  196.731   9.3945  198.468   11.872  193.821   15.366  140.641   4.2289  138.807   5.5544 0.000000 0.000000 
1 1 1   18    0    8 o  376.442   7.1619  1423.19   50.677  1418.00   61.947  1433.67   88.118  375.794   8.2510  377.090   11.709 0.000000 0.000000 
1 1 1   18    0    9 o  486.166   7.4802  2373.10   72.546  2297.69   99.356  2459.21  106.174  477.946   10.405  494.387   10.749 0.000000 0.000000 
1 1 1   18    0   10 o  165.296   3.9072  276.742   12.067  280.969   14.750  268.190   20.981  167.369   4.4133  163.223   6.4489 0.000000 0.000000 
1 1 1   18    0   11 o  257.907   4.1489  666.814   21.360  683.917   30.928  651.216   29.536  261.061   5.9303  254.753   5.8037 0.000000 0.000000 
1 1 1   18    0   12 o  163.746   3.5581  270.727   11.263  275.253   14.323  263.394   18.231  165.645   4.3300  161.846   5.6473 0.000000 0.000000 
1 1 1   18    0   13 o  186.554   3.9397  342.905   13.538  367.243   24.798  332.572   16.158  191.028   6.5073  182.080   4.4428 0.000000 0.000000 
1 1 1   18    0   14 f   98.322   2.6516   96.897   5.1778   85.787   7.1271  109.315   7.5350   92.328   3.8744  104.316   3.6212 0.000000 0.000000 
1 1 1   18    0   15 o  304.855   4.7907  934.108   29.173  940.286   41.651  928.157   40.875  305.836   6.8169  303.874   6.7330 0.000000 0.000000 
1 1 1   18    0   16 o   93.634   2.7219   86.871   5.0127   96.461   7.8862   80.369   6.4931   97.894   4.0429   89.374   3.6457 0.000000 0.000000 
1 1 1   18    0   17 o  210.479   4.3618  441.753   16.870  455.936   30.764  435.654   20.174  212.633   7.2527  208.324   4.8477 0.000000 0.000000 
1 1 1   18    0   18 o   47.380   4.1069   22.802   3.6846   26.448   6.1462   20.757   4.6036   50.181   6.2848   44.579   5.2884 0.000000 0.000000 
1 1 1   18    0   19 o  135.478   2.7350  184.476   7.3874  180.668   10.659  187.995   10.247  134.111   3.9818  136.845   3.7504 0.000000 0.000000 
1 1 1   18    0   20 o   65.929   4.9238   44.321   6.4204   44.321   6.4204  ?   ?    65.929   4.9238  ?   ?  0.000000 0.000000 
1 1 1   18    0   21 o   70.885   3.1264   51.173   4.3005   49.941   6.7752   52.005   5.5654   70.048   4.8841   71.722   3.9042 0.000000 0.000000 
1 1 1   18    0   22 o   30.823   6.6896   12.747   3.6687   9.4100   6.0892   14.649   4.5966   25.308   11.351   36.339   7.0821 0.000000 0.000000 
1 1 1   18    0   23 o   52.574   4.6560   29.016   4.2047   28.469   7.8590   29.235   4.9770   51.797   8.0182   53.350   4.7352 0.000000 0.000000 
1 1 1   18    0   24 o  171.088   3.0769  294.501   10.491  290.241   15.279  298.301   14.430  169.882   4.5040  172.294   4.1930 0.000000 0.000000 
1 1 1   18    0   25 o   55.940   7.2617   36.442   4.7016   32.510   12.342   37.110   5.0850   51.523   13.886   60.356   4.2551 0.000000 0.000000 
1 1 1   18    0   26 o  128.604   2.7224  166.536   6.9198  165.609   10.532  167.239   9.1788  128.231   4.1161  128.977   3.5643 0.000000 0.000000 
1 1 1   18    0   27 o   39.653   5.9241   19.303   3.7801   14.004   6.1403   22.537   4.7969   32.901   10.604   46.406   5.2861 0.000000 0.000000 
1 1 1   18    0   28 o   14.356   6.4111   1.1239   3.8220   2.6904   5.6723  -0.1788   5.1726   15.901   9.6887   12.811   8.3986 0.000000 0.000000 
1 1 1   18    0   29 o   18.639   6.7574   5.3960   3.3079   3.1373   5.7291   6.5255   4.0515   16.317   9.8447   20.962   9.2591 0.000000 0.000000 
1 1 1   18    0   30 f   25.626   6.5239   9.7662   3.2473   6.5909   5.8603   11.173   3.9009   20.441   10.817   30.812   7.2970 0.000000 0.000000 
1 1 1   18    0   31 o   18.398   6.6777   5.4959   3.5706  -7.5840   10.289   7.2868   3.8072   14.234   10.004   22.562   8.8484 0.000000 0.000000 
1 1 1   18    0   32 o   44.244   7.6157   25.073   3.9522   23.334   10.589   25.355   4.2600   39.151   14.587   49.337   4.3828 0.000000 0.000000 
1 1 1   18    0   33 o   45.688   7.1281   24.096   4.0366   27.484   10.359   23.490   4.3830   44.210   13.448   47.167   4.7328 0.000000 0.000000 
1 1 1   18    0   34 o   11.913   8.5504  -8.9461   8.6263  -8.9461   8.6263  ?   ?    11.913   8.5504  ?   ?  0.000000 0.000000 
1 1 1   18    0   35 o   37.838   14.510   23.807   10.327   23.807   10.327  ?   ?    37.838   14.510  ?   ?  0.000000 0.000000 
1 1 1   18    1    0 o  342.159   5.3359  1174.18   36.472  1187.39   51.996  1161.38   51.173  344.054   7.5644  340.265   7.5277 0.000000 0.000000 
1 1 1   18    1    1 o  247.663   2.8368  613.740   14.048  604.773   19.617  623.181   20.127  245.808   3.9904  249.518   4.0332 -3.710434 5.673585 
1 1 1   18    1    2 o  228.538   3.2779  522.831   14.112  523.335   24.492  522.581   17.267  228.572   5.3576  228.504   3.7782 0.6791687E-01 6.555820 
1 1 1   18    1    3 o  219.638   2.8071  482.574   12.190  484.816   18.730  480.927   16.055  220.065   4.2555  219.212   3.6621 0.8532257 5.614270 
1 1 1   18    1    4 o  255.417   3.3550  652.563   17.126  634.932   23.668  671.938   24.811  251.804   4.6996  259.031   4.7892 -7.227051 6.709940 
1 1 1   18    1    5 o  234.315   3.5043  549.094   16.102  545.713   20.788  554.166   25.459  233.452   4.4523  235.179   5.4127 -1.727386 7.008589 
1 1 1   18    1    6 o  246.207   3.2595  607.037   16.049  601.507   22.565  612.698   22.832  245.072   4.6038  247.341   4.6154 -2.268326 6.518996 
1 1 1   18    1    7 o  193.979   2.7240  376.531   10.565  383.624   15.164  369.840   14.728  195.752   3.8732  192.206   3.8314 3.546417 5.448084 
1 1 1   18    1    8 o  235.307   2.9387  554.717   13.706  552.372   20.800  556.517   18.222  234.846   4.4284  235.768   3.8643 -0.9228516 5.877377 
1 1 1   18    1    9 o  256.371   3.1456  659.371   16.007  649.643   24.073  667.080   21.430  254.646   4.7268  258.095   4.1515 -3.449158 6.291104 
1 1 1   18    1   10 o  202.174   2.6438  408.686   10.546  405.612   13.803  412.997   16.347  201.283   3.4288  203.064   4.0252 -1.780396 5.287570 
1 1 1   18    1   11 o  194.900   2.5779  380.654   9.9219  378.963   15.276  381.888   13.049  194.502   3.9270  195.298   3.3408 -0.7957764 5.155792 
1 1 1   18    1   12 o  218.284   2.7536  473.177   11.789  498.153   18.803  456.996   15.134  222.955   4.2167  213.613   3.5424 9.341507 5.507146 
1 1 1   18    1   13 o   73.600   2.3075   54.325   3.3913   52.502   4.8822   56.025   4.7143   72.402   3.3716   74.798   3.1514 -2.396606 4.615068 
1 1 1   18    1   14 o  180.086   2.5634  321.825   9.1785  297.320   12.200  353.785   13.933  172.271   3.5409  187.902   3.7075 -15.63080 5.126719 
1 1 1   18    1   15 o  139.134   2.0881  194.243   5.7746  197.526   7.7844  190.226   8.6111  140.456   2.7711  137.812   3.1242 2.643204 4.176108 
1 1 1   18    1   16 o  234.761   2.6932  551.286   12.625  574.570   18.500  530.988   17.273  239.381   3.8641  230.141   3.7526 9.240341 5.386384 
1 1 1   18    1   17 o  150.173   2.3182  225.725   6.9575  219.658   9.6165  232.388   10.078  148.061   3.2475  152.285   3.3091 -4.224228 4.636382 
1 1 1   18    1   18 o   75.191   2.0246   56.632   3.0429   56.550   4.2318   56.719   4.3785   75.137   2.8161   75.245   2.9095 -0.1077805 4.049104 
1 1 1   18    1   19 o  196.704   2.7288  388.293   10.735  388.953   15.115  387.622   15.248  196.876   3.8388  196.532   3.8792 0.3443451 5.457526 
1 1 1   18    1   20 o  152.626   2.4065  233.578   7.3447  237.132   10.497  230.169   10.280  153.762   3.4135  151.490   3.3930 2.271774 4.812931 
1 1 1   18    1   21 o  106.841   2.0167  114.774   4.2859  100.722   6.0458  128.970   6.0768  100.232   3.0159  113.450   2.6782 -13.21810 4.033378 
1 1 1   18    1   22 o   83.605   1.9809   69.864   3.3071   66.629   4.5263   73.568   4.8437   81.536   2.7757   85.673   2.8268 -4.137077 3.961714 
1 1 1   18    1   23 o  170.550   2.2990  292.495   7.8249  280.219   11.286  303.858   10.858  167.073   3.3776  174.027   3.1197 -6.953674 4.597941 
1 1 1   18    1   24 o   70.153   2.2194   49.622   3.0944   55.684   4.3592   43.464   4.3933   74.509   2.9253   65.797   3.3385 8.711906 4.438847 
1 1 1   18    1   25 o  108.991   2.2000  118.954   4.7871  113.840   6.5366  124.870   7.0302  106.478   3.0695  111.504   3.1524 -5.026405 4.399916 
1 1 1   18    1   26 o   49.923   2.7929   25.131   2.7844   26.802   3.9472   23.476   3.9283   51.588   3.8257   48.258   4.0700 3.329788 5.585801 
1 1 1   18    1   27 o  105.398   1.8649  111.494   3.9298  113.998   5.6472  109.143   5.4720  106.542   2.6502  104.253   2.6244 2.288979 3.729765 
1 1 1   18    1   28 o   96.733   1.8430   94.095   3.5633   96.340   4.9922   91.763   5.0877   97.921   2.5491   95.546   2.6624 2.374779 3.685992 
1 1 1   18    1   29 o   42.206   2.9441   18.151   2.4784   16.743   3.5223   19.531   3.4879   40.551   4.3431   43.861   3.9761 -3.309933 5.888244 
1 1 1   18    1   30 o   82.066   1.9134   68.129   3.1286   65.436   4.5725   70.499   4.2901   80.500   2.8400   83.631   2.5649 -3.130783 3.826811 
1 1 1   18    1   31 o   34.042   4.1379   12.437   2.7409   13.211   3.7813   11.581   3.9785   35.551   5.3181   32.533   6.3409 3.018524 8.275853 
1 1 1   18    1   32 f   81.428   2.1685   67.424   3.5289   64.358   4.8888   70.759   5.0991   79.494   3.0749   83.362   3.0584 -3.867088 4.336960 
1 1 1   18    1   33 o   54.884   3.1171   32.054   3.2215   29.815   5.4530   33.254   3.9927   52.939   5.1502   56.828   3.5130 -3.888706 6.234252 
1 1 1   18    1   34 o   25.772   6.8248   7.7453   4.2945   7.7007   4.8615   7.9037   9.1635   25.216   8.3124   26.329   10.827 -1.112965 13.64954 
1 1 1   18    1   35 o   25.008   7.5686   6.2933   6.9647   1.6594   10.129   10.449   9.5919   22.453   10.222   27.563   11.165 -5.109552 15.13712 
1 1 1   18    1   36 o   43.282   11.649   0.0000   0.0000  ?   ?    29.575   10.308  ?   ?    43.282   11.649      ?      ? 
1 1 1   18    2    0 o   96.040   3.9212   93.133   6.7887   92.986   8.0657   93.489   12.572   96.129   4.2127   95.952   6.6148 0.000000 0.000000 
1 1 1   18    2    1 o  145.204   2.3946  210.969   6.9528  211.680   9.9382  210.287   9.7307  145.442   3.4165  144.965   3.3562 0.4777985 4.789263 
1 1 1   18    2    2 o  171.264   2.5652  293.216   8.7816  283.315   12.175  303.953   12.678  168.254   3.6181  174.273   3.6374 -6.019562 5.130437 
1 1 1   18    2    3 o  115.794   2.3829  134.183   5.5174  133.775   7.8763  134.576   7.7314  115.620   3.4061  115.967   3.3334 -0.3472366 4.765843 
1 1 1   18    2    4 o  126.584   2.3757  159.867   6.0045  168.939   8.8076  151.989   8.2074  129.929   3.3894  123.240   3.3298 6.688477 4.751427 
1 1 1   18    2    5 o  157.182   2.7636  247.186   8.5636  246.537   11.197  248.100   13.292  156.947   3.5671  157.417   4.2220 -0.4695587 5.527143 
1 1 1   18    2    6 o  210.302   2.9181  442.420   12.264  452.419   17.762  433.308   16.955  212.568   4.1779  208.036   4.0750 4.531693 5.836099 
1 1 1   18    2    7 o  274.940   3.0950  756.992   17.018  760.889   24.186  753.171   23.950  275.639   4.3873  274.240   4.3666 1.399658 6.189960 
1 1 1   18    2    8 o  374.966   4.1055  1409.71   30.788  1405.80   43.440  1413.66   43.643  374.444   5.8006  375.488   5.8115 -1.044373 8.210974 
1 1 1   18    2    9 o  139.260   2.4001  192.346   6.3045  199.423   11.007  188.891   7.6909  141.127   3.8998  137.392   2.7989 3.734650 4.800232 
1 1 1   18    2   10 o  292.739   3.7752  859.295   22.101  867.081   31.513  851.759   31.004  294.041   5.3586  291.437   5.3192 2.603546 7.550384 
1 1 1   18    2   11 o  192.152   2.5478  371.280   9.7019  357.716   14.597  382.012   12.985  188.975   3.8623  195.329   3.3238 -6.354813 5.095589 
1 1 1   18    2   12 o  206.831   2.6294  429.115   10.790  423.660   16.269  433.398   14.416  205.633   3.9558  208.029   3.4650 -2.395966 5.258772 
1 1 1   18    2   13 o   62.036   2.4051   38.554   2.9827   37.166   4.2104   39.954   4.2261   60.913   3.4561   63.160   3.3455 -2.246761 4.810125 
1 1 1   18    2   14 o  146.482   1.9912  214.820   5.8333  215.283   8.2799  214.364   8.2196  146.639   2.8232  146.326   2.8086 0.3123322 3.982346 
1 1 1   18    2   15 o  285.134   3.4308  818.474   19.507  859.244   27.039  774.219   28.171  292.612   4.6203  277.657   5.0730 14.95496 6.861634 
1 1 1   18    2   16 o  162.325   2.3878  260.519   7.6913  236.924   10.131  292.620   11.817  153.773   3.2941  170.877   3.4577 -17.10400 4.775651 
1 1 1   18    2   17 o  222.808   2.9807  497.975   13.281  506.387   18.989  489.921   18.580  224.648   4.2265  220.969   4.2043 3.678802 5.961462 
1 1 1   18    2   18 f   67.038   2.2626   45.319   3.0109   47.970   4.0941   42.197   4.4432   69.197   2.9583   64.879   3.4243 4.317741 4.525181 
1 1 1   18    2   19 o  191.878   2.4768  370.170   9.4482  378.346   12.766  360.267   14.049  194.260   3.2858  189.495   3.7071 4.764877 4.953682 
1 1 1   18    2   20 o  138.124   2.3317  191.289   6.4408  194.320   9.1687  188.336   9.0497  139.204   3.2933  137.043   3.3018 2.160828 4.663405 
1 1 1   18    2   21 o   51.720   2.8482   26.095   2.8857   34.995   4.4870   19.817   3.7685   59.037   3.8002   44.404   4.2434 14.63210 5.696301 
1 1 1   18    2   22 o  136.967   2.0458  187.308   5.5635  194.067   8.4529  182.143   7.3897  139.121   3.0380  134.813   2.7407 4.308273 4.091555 
1 1 1   18    2   23 o  156.733   2.0608  246.350   6.4595  244.887   9.0672  247.857   9.2045  156.262   2.9013  157.203   2.9276 -0.9404449 4.121681 
1 1 1   18    2   24 o  164.840   2.2544  271.655   7.3537  265.716   9.6710  279.796   11.322  162.752   2.9711  166.929   3.3914 -4.177032 4.508776 
1 1 1   18    2   25 o  147.625   2.3425  218.859   6.9143  224.669   9.9207  213.371   9.6419  149.528   3.3173  145.722   3.3083 3.806427 4.685058 
1 1 1   18    2   26 o  177.131   2.2184  315.107   7.8562  309.525   10.933  321.068   11.297  175.516   3.1145  178.746   3.1600 -3.230347 4.436862 
1 1 1   18    2   27 o   73.791   2.2211   54.814   3.2323   54.957   4.2366   54.616   5.0000   73.944   2.8647   73.638   3.3950 0.3061676 4.442164 
1 1 1   18    2   28 o   25.615   4.7029   7.0107   2.4741   8.8555   3.5162   5.2019   3.4818   28.808   6.2772   22.423   7.0047 6.385309 9.405786 
1 1 1   18    2   29 o   79.208   2.1005   63.613   3.2810   61.161   5.0259   65.434   4.3313   77.809   3.2296   80.607   2.6867 -2.798195 4.201048 
1 1 1   18    2   30 o   73.952   1.8808   55.168   2.7817   54.570   3.9318   55.767   3.9359   73.548   2.6730   74.357   2.6467 -0.8089676 3.761596 
1 1 1   18    2   31 o   17.598   4.6438   2.0562   2.3948  -0.6573   3.3834   4.7804   3.3900   13.971   6.1708   21.226   6.9414 -7.255589 9.287661 
1 1 1   18    2   32 o   55.632   2.6166   31.776   2.9086   33.581   4.1419   30.021   4.0854   57.222   3.6192   54.042   3.7798 3.179688 5.233144 
1 1 1   18    2   33 o   53.119   3.4295   29.592   3.6245   34.117   5.3685   25.803   4.9132   56.899   4.7176   49.340   4.9789 7.559185 6.858982 
1 1 1   18    2   34 o   22.232   6.6038   3.9034   4.2342   3.5377   4.7501   5.3184   9.3425   19.901   7.9390   24.564   10.555 -4.663948 13.20762 
1 1 1   18    2   35 o   29.420   7.9438   12.439   6.6390   16.364   9.5663   8.7926   9.2210   32.532   11.609   26.307   10.846 6.225151 15.88769 
1 1 1   18    2   36 o   27.078   11.347   0.0000   0.0000  ?   ?    11.267   10.346  ?   ?    27.078   11.347      ?      ? 
1 1 1   18    3    0 o  410.177   7.8177  1678.53   59.568  1655.24   71.849  1729.74  106.534  406.079   8.8561  414.274   12.885 0.000000 0.000000 
1 1 1   18    3    1 o  550.189   7.6947  3051.01   83.049  3037.12  130.676  3060.43  107.566  548.751   11.907  551.627   9.7499 -2.875916 15.38930 
1 1 1   18    3    2 f  249.598   3.0963  623.502   15.312  622.096   20.301  625.358   23.320  249.291   4.0717  249.904   4.6658 -0.6130219 6.192589 
1 1 1   18    3    3 o  419.322   4.9327  1761.96   40.891  1752.23   53.825  1775.25   62.883  418.049   6.4376  420.594   7.4755 -2.544586 9.865337 
1 1 1   18    3    4 o  235.503   2.7404  555.163   12.908  554.358   18.215  555.975   18.293  235.332   3.8701  235.674   3.8810 -0.3422394 5.480873 
1 1 1   18    3    5 o  217.911   2.5756  475.073   11.222  466.898   15.634  483.759   16.116  215.980   3.6194  219.842   3.6653 -3.862625 5.151173 
1 1 1   18    3    6 o  202.622   2.6515  409.749   10.594  403.779   13.820  418.256   16.497  200.855   3.4403  204.390   4.0356 -3.535370 5.302967 
1 1 1   18    3    7 f  102.734   2.1369  105.605   4.3891  109.524   6.2465  101.784   6.1684  104.618   2.9854  100.851   3.0582 3.766068 4.273768 
1 1 1   18    3    8 o  124.267   2.0415  154.514   5.0735  151.936   7.1422  157.139   7.2082  123.221   2.8981  125.314   2.8761 -2.092751 4.082982 
1 1 1   18    3    9 o  163.852   2.3575  269.532   7.6768  276.514   10.369  261.065   11.420  166.216   3.1193  161.487   3.5357 4.729660 4.715019 
1 1 1   18    3   10 f  116.980   2.5694  132.008   5.3670  148.208   10.517  126.303   6.2408  121.622   4.3235  112.339   2.7777 9.282608 5.138898 
1 1 1   18    3   11 o  195.293   3.7192  385.065   11.697  378.433   25.796  386.782   13.124  194.044   6.6469  196.542   3.3388 -2.498840 7.438377 
1 1 1   18    3   12 o  158.512   2.2346  251.678   7.0132  250.867   10.693  252.289   9.2904  158.274   3.3780  158.751   2.9261 -0.4762421 4.469129 
1 1 1   18    3   13 o  121.706   2.0246  147.889   4.8922  151.572   7.4182  145.054   6.5079  123.035   3.0147  120.376   2.7032 2.659126 4.049110 
1 1 1   18    3   14 o  113.949   1.8858  129.977   4.2975  128.363   6.0603  131.611   6.0952  113.236   2.6759  114.661   2.6579 -1.424698 3.771629 
1 1 1   18    3   15 o  120.551   1.8901  144.836   4.5463  156.205   6.7083  135.178   6.1828  124.906   2.6853  116.197   2.6605 8.709038 3.780103 
1 1 1   18    3   16 o  213.011   2.6797  455.427   11.329  459.149   15.149  450.704   17.065  214.035   3.5388  211.987   4.0249 2.047897 5.359404 
1 1 1   18    3   17 o  162.317   2.4266  264.073   7.8776  263.108   11.139  265.037   11.142  162.020   3.4376  162.614   3.4259 -0.5942535 4.853220 
1 1 1   18    3   18 o  113.428   1.9709  129.379   4.4420  133.937   6.0133  123.904   6.5902  115.648   2.5998  111.208   2.9630 4.439949 3.941868 
1 1 1   18    3   19 o  113.643   1.8792  129.041   4.2658  137.477   6.2114  121.512   5.8686  117.150   2.6511  110.137   2.6642 7.013092 3.758482 
1 1 1   18    3   20 o  101.914   2.3357  104.162   4.7607  104.298   6.7181  104.024   6.7474  101.982   3.2938  101.846   3.3126 0.1359558 4.671385 
1 1 1   18    3   21 o   96.872   1.9961   94.112   3.8452   94.623   5.1764   93.483   5.7435   97.177   2.6634   96.567   2.9739 0.6107178 3.992171 
1 1 1   18    3   22 o   59.336   2.7826   35.187   3.2715   36.662   5.0215   34.100   4.3122   60.395   4.1572   58.277   3.6997 2.117722 5.565130 
1 1 1   18    3   23 o   83.271   2.0011   69.427   3.3279   74.868   4.8020   64.399   4.6162   86.410   2.7786   80.133   2.8803 6.276794 4.002131 
1 1 1   18    3   24 o   97.340   1.9025   94.999   3.7037   95.452   5.2434   94.548   5.2323   97.572   2.6870   97.108   2.6941 0.4638062 3.804950 
1 1 1   18    3   25 o  121.673   2.3701  144.423   5.5954  132.108   6.9856  166.470   9.3464  114.701   3.0451  128.645   3.6326 -13.94379 4.740132 
1 1 1   18    3   26 o   97.285   1.8764   94.988   3.6505   95.871   5.1398   94.089   5.1855   97.745   2.6292   96.826   2.6778 0.9191971 3.752756 
1 1 1   18    3   27 o  106.378   1.8270  113.652   3.8869  112.791   5.4814  114.522   5.5125  105.973   2.5862  106.783   2.5812 -0.8109360 3.653902 
1 1 1   18    3   28 o   70.487   2.0455   49.980   2.8832   51.183   4.1107   48.814   4.0451   71.323   2.8817   69.650   2.9039 1.673164 4.091042 
1 1 1   18    3   29 o   99.064   2.9323  100.620   4.5903   98.477   10.334  101.147   5.1235   97.883   5.2786  100.246   2.5555 -2.362549 5.864648 
1 1 1   18    3   30 o   58.284   2.1959   34.256   2.5548   36.741   3.7542   32.112   3.4866   60.243   3.1159   56.325   3.0951 3.918125 4.391857 
1 1 1   18    3   31 o   50.219   2.6247   25.786   2.6352   25.742   3.7775   25.827   3.6779   50.162   3.7653   50.276   3.6577 -0.1142426 5.249411 
1 1 1   18    3   32 o   53.924   2.7343   29.981   2.9426   30.944   4.0759   28.933   4.2525   54.889   3.7129   52.958   4.0150 1.931278 5.468560 
1 1 1   18    3   33 o   39.655   4.5770   17.495   3.5402   19.104   5.0574   15.948   4.9574   41.891   6.0364   37.420   6.8816 4.470749 9.153920 
1 1 1   18    3   34 f   37.208   6.4607   19.099   4.5586   20.737   5.2247   13.876   9.3297   43.322   6.0300   31.094   11.428 12.22773 12.92138 
1 1 1   18    3   35 f   35.784   11.880   0.0000   0.0000  ?   ?    20.117   9.9308  ?   ?    35.784   11.880      ?      ? 
1 1 1   18    3   36 o   22.672   10.294   0.0000   0.0000  ?   ?    3.7472   10.123  ?   ?    22.672   10.294      ?      ? 
1 1 1   18    4    0 o  475.611   7.3141  2271.72   69.472  2235.81   96.630  2310.14   99.951  471.736   10.253  479.485   10.434 0.000000 0.000000 
1 1 1   18    4    1 o  238.729   2.7675  570.464   13.214  572.646   18.705  568.291   18.669  239.185   3.9102  238.273   3.9175 0.9116516 5.535089 
1 1 1   18    4    2 o  158.319   2.3668  249.887   7.3994  245.088   9.6788  256.637   11.479  156.505   3.0922  160.133   3.5841 -3.628265 4.733646 
1 1 1   18    4    3 o  131.643   2.2555  173.196   5.8812  171.857   7.7807  174.981   8.9828  131.056   2.9685  132.230   3.3966 -1.174042 4.510989 
1 1 1   18    4    4 o  246.537   2.8301  608.220   13.950  618.344   20.031  598.686   19.439  248.526   4.0300  244.548   3.9745 3.978714 5.660171 
1 1 1   18    4    5 o  186.528   2.3279  348.048   8.6820  341.752   12.110  354.708   12.454  184.793   3.2765  188.262   3.3076 -3.468750 4.655756 
1 1 1   18    4    6 o  321.708   3.8426  1038.66   24.517  1048.26   32.714  1026.37   37.032  323.453   5.0570  319.963   5.7870 3.490021 7.685167 
1 1 1   18    4    7 f  157.248   2.3184  243.514   7.1301  229.742   9.0636  265.876   11.549  151.519   2.9909  162.977   3.5432 -11.45761 4.636747 
1 1 1   18    4    8 o  345.096   4.1090  1191.39   27.979  1177.34   36.584  1211.18   43.426  342.726   5.3372  347.466   6.2489 -4.740540 8.217947 
1 1 1   18    4    9 o  238.448   2.9738  570.355   14.064  576.244   18.773  562.822   21.232  239.879   3.9130  237.017   4.4790 2.862656 5.947518 
1 1 1   18    4   10 o  264.960   3.2269  705.178   16.978  690.052   25.429  717.344   22.807  262.352   4.8464  267.567   4.2618 -5.215515 6.453771 
1 1 1   18    4   11 o  326.513   4.4365  1069.43   27.202  1075.58   47.545  1066.44   33.166  326.954   7.2710  326.072   5.0857 0.8820801 8.873062 
1 1 1   18    4   12 o  173.391   2.3484  301.385   8.0608  298.921   12.284  303.250   10.683  172.750   3.5553  174.033   3.0691 -1.283096 4.696814 
1 1 1   18    4   13 o  207.678   2.4547  431.511   10.186  443.444   14.812  420.808   14.028  210.393   3.5202  204.963   3.4222 5.430237 4.909482 
1 1 1   18    4   14 o  120.164   2.1068  144.610   4.9692  144.497   7.8151  144.686   6.4384  120.109   3.2533  120.219   2.6778 -0.1104279 4.213626 
1 1 1   18    4   15 o  142.365   1.9742  202.875   5.6200  199.280   7.8509  206.653   8.0486  141.072   2.7826  143.657   2.8013 -2.584854 3.948431 
1 1 1   18    4   16 o  222.140   3.2722  497.999   14.460  453.611   20.870  538.988   20.055  212.514   4.9102  231.765   4.3266 -19.25122 6.544362 
1 1 1   18    4   17 f  152.436   2.2091  233.712   6.7067  254.400   9.3926  212.193   9.5795  159.361   2.9469  145.511   3.2917 13.84978 4.418113 
1 1 1   18    4   18 o  170.832   2.2922  293.445   7.8060  310.530   10.833  274.996   11.257  176.040   3.0770  165.624   3.3985 10.41508 4.584475 
1 1 1   18    4   19 o   72.499   2.0860   52.667   3.0244   53.412   4.3072   51.943   4.2477   73.004   2.9500   71.993   2.9501 1.011169 4.171958 
1 1 1   18    4   20 o  100.128   2.3439  100.555   4.6913   96.274   6.6021  104.920   6.6674   97.971   3.3694  102.285   3.2592 -4.314430 4.687785 
1 1 1   18    4   21 o   72.942   2.1674   53.356   3.1557   53.176   4.6046   53.515   4.3334   72.820   3.1616   73.064   2.9655 -0.2435379 4.334774 
1 1 1   18    4   22 o   78.229   2.1855   61.188   3.3762   62.529   5.2306   60.230   4.4204   78.945   3.3128   77.513   2.8514 1.431503 4.370947 
1 1 1   18    4   23 o  101.382   1.8841  102.915   3.8178   99.023   5.2915  107.140   5.5138   99.386   2.6621  103.378   2.6668 -3.992477 3.768124 
1 1 1   18    4   24 o   73.482   2.0995   54.105   3.0836   51.721   4.2790   56.680   4.4475   71.799   2.9798   75.164   2.9585 -3.364799 4.199075 
1 1 1   18    4   25 o  104.099   2.6687  112.409   5.3354  123.891   6.8854   95.152   8.4409  111.065   3.0997   97.132   4.3451 13.93324 5.337387 
1 1 1   18    4   26 o   49.785   2.8882   25.551   2.8108   29.914   3.8398   20.513   4.1257   54.521   3.5214   45.050   4.5790 9.470875 5.776458 
1 1 1   18    4   27 o   64.010   2.2134   41.216   2.8316   43.478   4.0622   39.079   3.9491   65.722   3.0904   62.298   3.1695 3.423920 4.426811 
1 1 1   18    4   28 o   74.630   2.0031   55.985   2.9884   57.693   4.3075   54.400   4.1494   75.725   2.8442   73.536   2.8213 2.188927 4.006141 
1 1 1   18    4   29 o   63.403   2.1897   40.616   2.7705   40.224   4.0431   40.963   3.8041   63.092   3.2041   63.713   2.9853 -0.6204224 4.379311 
1 1 1   18    4   30 o   34.818   3.5278   12.179   2.4224   15.102   3.8062   10.189   3.1406   38.235   4.9774   31.401   5.0007 6.833830 7.055569 
1 1 1   18    4   31 o   48.412   2.8423   24.078   2.7501   24.898   3.8701   23.241   3.9087   49.274   3.9272   47.550   4.1101 1.724148 5.684695 
1 1 1   18    4   32 o   52.598   2.8541   28.486   2.9785   27.971   3.9559   29.159   4.5259   52.147   3.7929   53.048   4.2658 -0.9008980 5.708225 
1 1 1   18    4   33 o   34.975   5.0291   14.105   3.3998   13.531   4.8093   14.680   4.8069   34.141   7.2608   35.808   6.9605 -1.666477 10.05819 
1 1 1   18    4   34 o   39.534   6.3176   21.981   4.4856   24.164   5.1328   14.925   9.2274   47.129   5.4455   31.938   11.401 15.19106 12.63512 
1 1 1   18    4   35 o   20.517   6.3134   2.5127   4.8668   4.6297   5.7360  -2.9281   9.1955   21.441   8.6549   19.592   9.1939 1.849407 12.62680 
1 1 1   18    4   36 o   26.654   11.168   0.0000   0.0000  ?   ?    10.871   10.020  ?   ?    26.654   11.168      ?      ? 
1 1 1   18    5    0 o  267.383   4.2940  715.467   22.897  693.825   31.304  740.369   33.578  263.050   5.9569  271.715   6.1861 0.000000 0.000000 
1 1 1   18    5    1 f  353.722   3.8864  1253.62   27.493  1245.77   38.649  1261.65   39.116  352.604   5.4805  354.839   5.5117 -2.235657 7.772743 
1 1 1   18    5    2 o  167.749   2.2182  281.548   7.4414  284.126   10.610  279.052   10.439  168.504   3.1484  166.993   3.1257 1.510666 4.436469 
1 1 1   18    5    3 o  189.039   2.3438  357.475   8.8593  350.962   12.358  364.360   12.707  187.269   3.2996  190.809   3.3298 -3.539627 4.687686 
1 1 1   18    5    4 o  192.025   2.3652  368.723   9.0783  360.306   12.581  377.867   13.113  189.742   3.3152  194.308   3.3743 -4.566101 4.730422 
1 1 1   18    5    5 f  173.394   2.2406  300.797   7.7684  297.136   10.846  304.654   11.132  172.312   3.1471  174.476   3.1902 -2.164322 4.481275 
1 1 1   18    5    6 o  171.259   2.3930  293.391   8.1169  292.376   10.747  294.740   12.385  170.924   3.1438  171.593   3.6087 -0.6687317 4.786020 
1 1 1   18    5    7 o  267.314   3.2706  712.826   17.218  699.307   22.373  732.464   26.965  264.255   4.2332  270.372   4.9867 -6.117249 6.541183 
1 1 1   18    5    8 o  231.473   2.9044  537.481   13.326  543.543   17.755  529.662   20.165  232.993   3.8103  229.952   4.3846 3.041275 5.808878 
1 1 1   18    5    9 o  410.539   4.8423  1690.72   39.269  1711.05   60.631  1676.03   51.540  412.513   7.3489  408.565   6.3074 3.948395 9.684563 
1 1 1   18    5   10 o  140.196   2.0134  196.672   5.6438  198.988   8.0983  194.485   7.8695  140.997   2.8718  139.395   2.8227 1.601959 4.026803 
1 1 1   18    5   11 o  137.097   2.2046  187.920   5.9205  189.445   9.3903  186.913   7.6276  137.542   3.4136  136.652   2.7909 0.8904114 4.409282 
1 1 1   18    5   12 o  193.647   2.5131  374.996   9.6175  379.812   14.829  371.499   12.635  194.693   3.8083  192.600   3.2801 2.092911 5.026215 
1 1 1   18    5   13 o   28.723   5.0080   8.6757   2.8505   8.1839   4.2796   9.0678   3.8217   28.008   7.4916   29.437   6.6479 -1.428705 10.01593 
1 1 1   18    5   14 o   63.872   2.2914   40.833   2.9249   43.141   4.1958   38.651   4.0794   65.628   3.1967   62.116   3.2837 3.511475 4.582721 
1 1 1   18    5   15 o   94.602   1.9006   89.607   3.5955   89.413   5.0430   89.807   5.1276   94.499   2.6683   94.705   2.7071 -0.2061844 3.801103 
1 1 1   18    5   16 o  232.435   2.8777  543.450   13.302  526.169   19.717  557.886   18.021  228.992   4.3051  235.878   3.8199 -6.886261 5.755474 
1 1 1   18    5   17 o  249.789   4.4269  631.873   18.008  634.011   20.285  623.923   39.122  251.375   4.0348  248.203   7.8811 3.171921 8.853891 
1 1 1   18    5   18 o   80.374   2.3300   65.752   3.6391   60.187   5.7424   69.487   4.7043   77.462   3.7066   83.285   2.8243 -5.822441 4.659958 
1 1 1   18    5   19 f  129.976   2.0251  168.171   5.2061  176.562   8.0613  162.167   6.8187  132.722   3.0369  127.229   2.6797 5.493057 4.050117 
1 1 1   18    5   20 o   45.771   3.1737   20.201   2.7396   18.634   3.3033   23.651   4.9032   43.080   3.8339   48.462   5.0588 -5.381889 6.347408 
1 1 1   18    5   21 o  105.788   1.8543  112.093   3.9227  110.136   5.4892  114.135   5.6078  104.845   2.6178  106.731   2.6271 -1.885948 3.708671 
1 1 1   18    5   22 o  149.727   2.0095  224.692   6.0152  226.741   8.6412  222.765   8.3785  150.385   2.8730  149.069   2.8103 1.315918 4.018942 
1 1 1   18    5   23 o  102.618   2.0312  106.158   4.1328  100.959   6.1775  110.371   5.5605  100.309   3.0792  104.927   2.6497 -4.617584 4.062333 
1 1 1   18    5   24 o  115.486   1.8910  133.114   4.3574  144.026   6.4273  123.832   5.9276  119.844   2.6815  111.127   2.6671 8.717369 3.782028 
1 1 1   18    5   25 o  120.750   2.5932  147.714   5.9829  150.237   7.4693  143.197   9.9934  122.311   3.0534  119.188   4.1923 3.123062 5.186385 
1 1 1   18    5   26 o   54.362   2.5721   30.036   2.7676   34.147   3.8556   25.667   3.9751   58.267   3.3085   50.456   3.9391 7.810989 5.144231 
1 1 1   18    5   27 o   39.208   3.2131   15.601   2.5195   15.746   3.5795   15.458   3.5471   39.389   4.5437   39.027   4.5443 0.3615341 6.426220 
1 1 1   18    5   28 o   49.582   2.7639   24.798   2.7265   24.117   3.6524   25.654   4.0977   48.841   3.7390   50.323   4.0714 -1.481350 5.527781 
1 1 1   18    5   29 o   46.411   2.6558   21.892   2.4515   24.846   3.5034   19.058   3.4317   49.522   3.5372   43.300   3.9626 6.221981 5.311675 
1 1 1   18    5   30 o   52.274   2.6319   28.182   2.7020   25.875   4.1310   29.907   3.5719   50.273   4.1086   54.275   3.2906 -4.001747 5.263894 
1 1 1   18    5   31 o   58.355   2.4193   34.707   2.8221   36.240   4.0483   33.258   3.9363   59.616   3.3953   57.093   3.4472 2.522488 4.838557 
1 1 1   18    5   32 o   21.871   5.3740   5.0274   2.8204   4.7093   3.5815   5.5465   4.5760   20.992   7.1347   22.750   8.0383 -1.758133 10.74795 
1 1 1   18    5   33 o   29.250   5.6971   10.262   3.4407   9.5181   4.7523   11.082   4.9880   28.152   8.0393   30.347   8.0746 -2.195345 11.39427 
1 1 1   18    5   34 o   41.331   6.7307   24.334   5.1515   26.589   5.9687   17.751   10.199   48.849   6.1094   33.813   11.995 15.03588 13.46149 
1 1 1   18    5   35 o   30.969   6.4116   14.750   5.0124   18.775   5.8012   2.8955   9.9564   39.204   7.6723   22.735   10.275 16.46976 12.82320 
1 1 1   18    5   36 o   34.926   12.155   0.0000   0.0000  ?   ?    22.017   10.430  ?   ?    34.926   12.155      ?      ? 
1 1 1   18    6    0 o  167.125   3.1430  280.134   10.484  281.432   14.625  278.762   15.037  167.532   4.3715  166.719   4.5170 0.000000 0.000000 
1 1 1   18    6    1 o  195.360   2.3931  381.963   9.3504  383.554   13.235  380.377   13.212  195.766   3.3802  194.953   3.3886 0.8129578 4.786251 
1 1 1   18    6    2 o  174.511   2.2443  304.553   7.8305  296.386   10.901  313.258   11.255  172.096   3.1672  176.926   3.1807 -4.830048 4.488687 
1 1 1   18    6    3 o  193.874   2.3839  376.188   9.2435  377.010   13.081  375.369   13.063  194.086   3.3700  193.663   3.3726 0.4230499 4.767775 
1 1 1   18    6    4 o  323.133   3.5700  1046.14   23.071  1050.98   32.767  1041.39   32.490  323.872   5.0586  322.393   5.0390 1.479248 7.140080 
1 1 1   18    6    5 o  297.182   3.3096  884.627   19.670  879.647   27.664  889.721   27.974  296.337   4.6677  298.026   4.6931 -1.689270 6.619108 
1 1 1   18    6    6 o  162.764   2.1600  264.827   7.0263  257.763   9.7139  272.579   10.176  160.492   3.0263  165.037   3.0828 -4.545731 4.319958 
1 1 1   18    6    7 o  514.572   7.2329  2661.61   72.537  2628.97   92.461  2713.85  116.975  510.974   9.0475  518.170   11.287 -7.196442 14.46581 
1 1 1   18    6    8 o  234.967   3.4865  555.201   16.096  563.402   20.977  543.461   25.098  237.137   4.4231  232.796   5.3906 4.340790 6.972960 
1 1 1   18    6    9 o   75.491   2.3026   57.113   3.4730   58.972   4.8588   55.171   4.9661   76.751   3.1653   74.231   3.3450 2.519554 4.605264 
1 1 1   18    6   10 o   75.182   2.4656   57.127   3.6509   60.056   4.8374   53.251   5.5650   77.452   3.1228   72.912   3.8163 4.540016 4.931111 
1 1 1   18    6   11 o  101.785   2.0883  103.391   4.1916  101.805   5.4682  105.650   6.5270  100.851   2.7110  102.719   3.1771 -1.868660 4.176558 
1 1 1   18    6   12 o  160.641   2.2931  257.260   7.2153  264.211   11.496  252.742   9.2683  162.401   3.5393  158.882   2.9167 3.518433 4.586289 
1 1 1   18    6   13 o   95.504   2.0987   90.843   3.9728   94.858   6.0920   87.872   5.2405   97.323   3.1298   93.685   2.7969 3.638336 4.197392 
1 1 1   18    6   14 o   87.645   1.9885   76.768   3.4811   82.397   5.0384   71.627   4.8152   90.714   2.7771   84.575   2.8467 6.138771 3.976944 
1 1 1   18    6   15 o  131.433   1.9376  172.626   5.0866  179.799   7.4290  166.295   6.9790  133.996   2.7721  128.870   2.7078 5.125931 3.875115 
1 1 1   18    6   16 o  179.210   2.5333  321.808   9.0763  317.253   12.627  326.676   13.055  177.903   3.5489  180.517   3.6160 -2.614166 5.066615 
1 1 1   18    6   17 o  182.451   2.7032  335.923   9.3881  340.626   11.658  327.244   15.835  184.367   3.1616  180.535   4.3857 3.832520 5.406449 
1 1 1   18    6   18 o  102.325   1.9999  105.379   4.0729  111.800   5.6092   98.217   5.9237  105.648   2.6547   99.001   2.9917 6.647270 3.999705 
1 1 1   18    6   19 o  119.331   1.8726  142.659   4.4690  143.459   6.2979  141.849   6.3426  119.669   2.6314  118.993   2.6651 0.6761246 3.745281 
1 1 1   18    6   20 o  148.531   2.6033  220.240   7.6141  228.240   11.950  214.773   9.8789  150.744   3.9638  146.317   3.3758 4.426453 5.206555 
1 1 1   18    6   21 o  118.366   1.8710  139.640   4.4149  149.559   6.5761  131.500   5.9570  122.169   2.6914  114.563   2.5999 7.605232 3.742034 
1 1 1   18    6   22 o   66.005   2.8457   45.693   3.4384   38.856   6.0076   49.023   4.1931   62.097   4.8373   69.914   2.9988 -7.816475 5.691408 
1 1 1   18    6   23 f   56.462   4.2669   30.014   3.5021   35.733   9.1955   29.044   3.7876   59.148   7.7732   53.775   3.5217 5.373844 8.533760 
1 1 1   18    6   24 o   93.660   1.9166   87.968   3.5879   83.768   5.0338   92.306   5.1154   91.383   2.7542   95.937   2.6661 -4.553162 3.833201 
1 1 1   18    6   25 o  176.502   2.8587  315.494   9.9631  324.915   13.200  303.024   15.187  179.695   3.6730  173.309   4.3816 6.385880 5.717494 
1 1 1   18    6   26 o   85.963   2.0435   73.944   3.4982   71.292   4.7005   77.236   5.2375   84.255   2.7894   87.670   2.9871 -3.414497 4.086979 
1 1 1   18    6   27 o   66.400   2.1279   44.384   2.8257   44.525   3.9787   44.240   4.0139   66.510   2.9911   66.291   3.0275 0.2184448 4.255822 
1 1 1   18    6   28 o   77.604   2.2116   59.401   3.3016   65.469   5.5941   56.157   4.0900   80.505   3.4744   74.702   2.7375 5.802238 4.423265 
1 1 1   18    6   29 o   40.929   3.0966   16.798   2.5120   20.054   3.8488   14.383   3.3154   44.330   4.3411   37.528   4.4172 6.801918 6.193276 
1 1 1   18    6   30 o   51.487   2.4246   26.972   2.4966   27.355   3.5395   26.593   3.5220   51.855   3.4129   51.119   3.4449 0.7356796 4.849263 
1 1 1   18    6   31 o   20.528   5.3870   3.7997   2.9197   2.8707   3.7832   5.1678   4.5913   18.616   7.1727   22.440   8.0393 -3.823862 10.77392 
1 1 1   18    6   32 o   23.973   5.5300   6.1162   2.9374   4.9515   3.6292   8.3286   5.0018   21.337   7.1820   26.608   8.4108 -5.271561 11.05996 
1 1 1   18    6   33 o   42.407   4.8439   19.599   3.9579   16.666   5.0409   24.312   6.3908   38.210   6.8441   46.604   6.8565 -8.394203 9.687814 
1 1 1   18    6   34 o   23.500   6.6777   6.1752   4.6839   7.4241   5.3574   2.1237   9.6495   24.527   8.6944   22.472   10.138 2.055527 13.35537 
1 1 1   18    6   35 o   65.034   4.9524   48.395   5.8694   46.342   6.9765   53.369   10.858   64.748   5.3874   65.319   8.3115 -0.5713425 9.904829 
1 1 1   18    6   36 o   19.973   9.3501   0.0000   0.0000  ?   ?    0.0956   9.3042  ?   ?    19.973   9.3501      ?      ? 
1 1 1   18    7    0 o  274.578   4.3984  756.152   24.126  763.901   34.245  748.516   33.994  275.978   6.2112  273.178   6.2292 0.000000 0.000000 
1 1 1   18    7    1 o  358.117   3.9258  1285.40   28.117  1292.79   39.979  1278.17   39.551  359.132   5.5661  357.101   5.5377 2.031525 7.851610 
1 1 1   18    7    2 o  169.646   2.2196  288.014   7.5309  287.441   10.642  288.589   10.658  169.477   3.1398  169.815   3.1382 -0.3380585 4.439184 
1 1 1   18    7    3 f  262.173   2.9702  687.898   15.567  675.641   21.637  701.052   22.415  259.757   4.1648  264.590   4.2357 -4.833466 5.940313 
1 1 1   18    7    4 o  114.406   2.0781  130.860   4.7490  128.783   6.5324  133.188   6.9162  113.446   2.8791  115.367   2.9975 -1.920967 4.156198 
1 1 1   18    7    5 o   95.085   2.1999   90.512   4.1811   91.456   5.8315   89.514   5.9979   95.597   3.0500   94.574   3.1710 1.023148 4.399772 
1 1 1   18    7    6 o  254.549   3.3401  649.099   17.002  645.172   23.810  653.184   24.285  253.767   4.6914  255.331   4.7555 -1.564224 6.680159 
1 1 1   18    7    7 o  242.060   3.5835  586.346   16.917  582.823   21.617  591.913   27.176  241.188   4.4813  242.933   5.5932 -1.744949 7.166995 
1 1 1   18    7    8 o  138.374   2.2013  191.920   6.0264  193.380   7.9752  189.976   9.2008  139.000   2.8688  137.749   3.3397 1.250671 4.402686 
1 1 1   18    7    9 o  185.869   2.2967  345.874   8.5374  349.017   12.122  342.781   12.026  186.707   3.2463  185.031   3.2497 1.675735 4.593327 
1 1 1   18    7   10 o  168.317   2.1473  283.093   7.2198  273.091   9.9178  294.368   10.530  165.163   3.0024  171.472   3.0706 -6.309021 4.294546 
1 1 1   18    7   11 o   61.776   2.4901   38.117   3.0707   35.035   4.2268   41.561   4.4684   59.138   3.5737   64.414   3.4685 -5.276039 4.980113 
1 1 1   18    7   12 o  172.878   2.3730  298.777   8.0706  302.576   12.643  296.165   10.485  173.779   3.6377  171.978   3.0482 1.801331 4.746013 
1 1 1   18    7   13 o  114.473   1.8751  131.133   4.2915  133.136   6.1668  129.252   5.9758  115.319   2.6738  113.627   2.6296 1.692520 3.750181 
1 1 1   18    7   14 o   92.942   2.0570   86.208   3.7939   88.868   5.7729   84.186   5.0336   94.192   3.0644   91.692   2.7448 2.500000 4.113972 
1 1 1   18    7   15 o   79.350   2.1858   63.371   3.4466   66.231   4.6840   59.993   5.0898   81.321   2.8799   77.379   3.2889 3.942116 4.371591 
1 1 1   18    7   16 o  159.876   2.3789  255.349   7.5921  269.766   11.165  242.949   10.355  164.055   3.4027  155.696   3.3253 8.359512 4.757742 
1 1 1   18    7   17 o  192.675   2.5128  370.724   9.5254  364.036   12.351  380.544   14.965  190.583   3.2402  194.768   3.8416 -4.184738 5.025643 
1 1 1   18    7   18 o   41.344   3.3601   17.300   2.7412   17.938   3.6327   16.455   4.1773   42.257   4.2983   40.431   5.1659 1.826283 6.720295 
1 1 1   18    7   19 o   90.957   1.8499   82.860   3.3640   82.190   4.6870   83.572   4.8312   90.579   2.5872   91.334   2.6448 -0.7547302 3.699815 
1 1 1   18    7   20 o  188.615   2.5069  356.662   9.3221  359.100   14.477  354.935   12.184  189.110   3.8276  188.120   3.2385 0.9903259 5.013803 
1 1 1   18    7   21 o  139.811   2.0957  196.616   5.8284  203.063   7.9218  189.007   8.6059  142.339   2.7827  137.282   3.1344 5.056580 4.191404 
1 1 1   18    7   22 o  128.516   1.9369  165.467   4.9734  168.215   7.2217  162.988   6.8594  129.524   2.7878  127.508   2.6898 2.016296 3.873827 
1 1 1   18    7   23 o  114.810   1.9035  132.041   4.3689  126.949   6.0846  137.460   6.2770  112.525   2.7037  117.094   2.6803 -4.568657 3.807086 
1 1 1   18    7   24 o   43.657   3.3853   18.648   2.8965   22.314   4.7061   16.413   3.6750   46.982   5.0084   40.331   4.5561 6.651081 6.770616 
1 1 1   18    7   25 o  107.827   2.4021  117.422   5.1005  119.994   6.6956  113.866   7.8730  109.296   3.0631  106.359   3.7011 2.936966 4.804253 
1 1 1   18    7   26 o  135.130   2.0777  182.769   5.5648  189.069   8.5179  178.077   7.3503  137.113   3.1061  133.147   2.7602 3.966370 4.155343 
1 1 1   18    7   27 o   45.802   3.1712   20.160   2.8146   26.113   4.7577   16.956   3.4909   50.696   4.6924   40.907   4.2669 9.789135 6.342328 
1 1 1   18    7   28 o   61.213   2.5034   37.140   2.9972   41.478   4.8703   34.496   3.8025   63.977   3.8063   58.449   3.2528 5.528500 5.006859 
1 1 1   18    7   29 o   57.020   2.2322   32.903   2.5409   30.447   3.5737   35.413   3.6135   54.846   3.2580   59.193   3.0523 -4.347458 4.464386 
1 1 1   18    7   30 o   45.246   2.6908   20.942   2.4339   21.329   3.4149   20.542   3.4700   45.689   3.7370   44.803   3.8725 0.8861580 5.381639 
1 1 1   18    7   31 o   21.293   5.6290   3.2783   3.4450  -0.1697   4.5932   7.7119   5.2084   16.566   7.2605   26.019   8.6039 -9.453150 11.25795 
1 1 1   18    7   32 o   58.500   2.9554   36.266   3.2965   38.088   4.1546   33.170   5.4163   60.901   3.4109   56.099   4.8274 4.801376 5.910865 
1 1 1   18    7   33 o   36.495   6.4016   18.139   4.5170   20.021   5.2021   12.374   9.1059   42.712   6.0897   30.278   11.262 12.43398 12.80319 
1 1 1   18    7   34 o   24.404   7.0021   5.9996   4.6254   4.7538   5.2570   10.270   9.7326   21.333   8.4015   27.475   11.204 -6.142412 14.00420 
1 1 1   18    7   35 o   36.276   7.0175   19.637   5.0686   20.348   5.8543   17.508   10.129   40.653   7.4805   31.898   11.875 8.754526 14.03504 
1 1 1   18    8    0 o  266.478   4.2797  712.183   22.782  718.008   32.350  706.453   32.089  267.560   6.0523  265.395   6.0525 0.000000 0.000000 
1 1 1   18    8    1 o  254.320   2.9104  647.644   14.803  647.390   20.887  647.902   20.983  254.270   4.1073  254.369   4.1246 -0.9916687E-01 5.820819 
1 1 1   18    8    2 o  299.311   3.3301  897.409   19.934  894.000   28.068  900.879   28.317  298.738   4.6977  299.883   4.7213 -1.144501 6.660280 
1 1 1   18    8    3 o  130.926   2.0842  171.463   5.4558  168.670   7.6047  174.426   7.8317  129.828   2.9288  132.024   2.9660 -2.195557 4.168312 
1 1 1   18    8    4 o  354.766   4.2051  1262.07   29.542  1263.44   45.062  1261.04   39.122  354.863   6.3492  354.669   5.5153 0.1942139 8.410145 
1 1 1   18    8    5 o  325.306   4.1464  1061.19   26.972  1050.72   37.700  1072.18   38.604  323.669   5.8239  326.944   5.9037 -3.275177 8.292848 
1 1 1   18    8    6 o  197.305   2.7554  389.888   10.873  392.701   15.331  387.041   15.421  198.023   3.8710  196.587   3.9223 1.436035 5.510818 
1 1 1   18    8    7 o  161.333   2.1235  260.071   6.8442  270.220   9.9712  251.031   9.4113  164.302   3.0344  158.364   2.9714 5.937943 4.247006 
1 1 1   18    8    8 o   90.184   2.2626   80.554   3.9900   77.481   5.0864   85.471   6.4332   87.981   2.8906   92.387   3.4817 -4.405670 4.525247 
1 1 1   18    8    9 o  275.132   3.0872  758.076   16.977  741.603   23.507  776.034   24.544  272.017   4.3209  278.247   4.4105 -6.229858 6.174389 
1 1 1   18    8   10 o  110.065   1.9275  121.127   4.2406  117.039   5.8780  125.563   6.1238  108.131   2.7180  111.999   2.7339 -3.867714 3.855071 
1 1 1   18    8   11 o   68.746   2.2856   47.350   3.1315   52.654   4.4825   42.292   4.3768   72.513   3.0908   64.980   3.3678 7.533585 4.571125 
1 1 1   18    8   12 o  125.328   2.1352  158.280   5.2734  151.106   8.0839  163.594   6.9575  122.824   3.2908  127.832   2.7214 -5.007889 4.270302 
1 1 1   18    8   13 o  136.874   1.9303  187.477   5.2827  192.411   7.5787  182.814   7.3675  138.625   2.7335  135.124   2.7262 3.501129 3.860623 
1 1 1   18    8   14 o  131.278   1.9207  172.535   5.0423  170.337   7.0664  174.815   7.1972  130.427   2.7090  132.129   2.7236 -1.702606 3.841393 
1 1 1   18    8   15 o   56.760   2.6116   32.346   2.9557   32.942   4.0476   31.665   4.3263   57.327   3.5303   56.193   3.8495 1.134048 5.223168 
1 1 1   18    8   16 o  106.208   1.8654  113.000   3.9613  115.493   5.5799  110.466   5.6246  107.392   2.5979  105.024   2.6777 2.367523 3.730880 
1 1 1   18    8   17 o  106.067   2.0198  110.327   4.1756  102.813   5.2651  123.064   6.8550  101.319   2.5983  110.814   3.0930 -9.494446 4.039548 
1 1 1   18    8   18 o  133.774   1.9441  179.046   5.1954  174.393   7.1447  184.267   7.5685  131.936   2.7076  135.611   2.7905 -3.675781 3.888199 
1 1 1   18    8   19 o   55.949   5.2024   37.727   3.9281   40.672   4.3492   24.690   9.1507   63.673   3.4153   48.225   9.8282 15.44739 10.40471 
1 1 1   18    8   20 o  167.415   2.4971  280.634   8.3466  291.512   12.244  271.191   11.408  170.429   3.5921  164.401   3.4696 6.027405 4.994111 
1 1 1   18    8   21 o   62.442   2.2996   38.888   2.8524   32.961   3.8876   45.799   4.1980   57.310   3.3917   67.574   3.1062 -10.26450 4.599178 
1 1 1   18    8   22 o  103.689   2.0382  108.365   4.2024  101.536   6.1591  114.314   5.7484  100.598   3.0613  106.780   2.6917 -6.182274 4.076352 
1 1 1   18    8   23 o  108.496   1.8922  117.792   4.1018  111.573   5.6612  124.664   5.9512  105.486   2.6834  111.505   2.6686 -6.018799 3.784439 
1 1 1   18    8   24 o   47.787   3.2245   23.352   3.0407   20.186   4.4611   26.100   4.1555   44.678   4.9925   50.897   4.0823 -6.218548 6.449081 
1 1 1   18    8   25 o   74.785   2.2450   55.859   3.3247   53.817   4.3697   58.665   5.1234   73.194   2.9850   76.375   3.3541 -3.180229 4.490014 
1 1 1   18    8   26 o  123.912   1.9000  153.088   4.6836  165.631   7.0817  143.336   6.2443  128.373   2.7582  119.451   2.6137 8.921333 3.799941 
1 1 1   18    8   27 o   97.201   2.2848   92.150   4.2424  105.430   7.3553   85.529   5.1933  102.190   3.5988   92.211   2.8160 9.978622 4.569634 
1 1 1   18    8   28 o   60.325   2.2321   36.752   2.6931   36.883   3.8086   36.621   3.8087   60.434   3.1510   60.217   3.1625 0.2170410 4.464294 
1 1 1   18    8   29 o   54.536   2.3330   30.105   2.5388   30.720   3.7337   29.577   3.4624   55.032   3.3924   54.040   3.2035 0.9917183 4.665911 
1 1 1   18    8   30 o   46.012   2.9774   22.037   2.6512   22.930   3.3939   20.638   4.2467   47.399   3.5801   44.624   4.7583 2.775360 5.954702 
1 1 1   18    8   31 o   46.856   3.9850   23.300   3.7215   20.879   5.1851   25.871   5.3444   44.236   5.8607   49.476   5.4011 -5.239410 7.969921 
1 1 1   18    8   32 o   22.879   5.3729   4.8281   3.2749   10.285   4.8223   0.1575   4.4616   29.343   7.9995   16.415   7.1751 12.92830 10.74589 
1 1 1   18    8   33 o   30.474   5.6390   11.629   3.5772   8.3897   5.4111   14.144   4.7677   26.122   8.7697   34.825   7.0913 -8.703039 11.27805 
1 1 1   18    8   34 o   17.955   8.4165   0.0000   0.0000  ?   ?   -3.2625   7.6288  ?   ?    17.955   8.4165      ?      ? 
1 1 1   18    8   35 o   27.630   7.0916   11.088   4.8985   11.350   5.6989   10.346   9.5855   28.781   8.9557   26.479   10.998 2.301525 14.18320 
1 1 1   18    9    0 o   92.899   3.0819   86.683   5.6625   84.778   7.5541   89.125   8.5548   91.765   4.1340   94.034   4.5718 0.000000 0.000000 
1 1 1   18    9    1 o  135.932   2.3410  184.584   6.3581  194.523   9.2292  175.606   8.7716  139.408   3.3101  132.456   3.3111 6.952026 4.681945 
1 1 1   18    9    2 o  108.024   2.1280  115.919   4.5392  122.035   7.0772  111.644   5.9163  110.422   3.2046  105.627   2.8006 4.794914 4.255933 
1 1 1   18    9    3 o   71.735   2.8120   51.674   4.0164   53.286   5.4802   49.805   5.9036   72.952   3.7561   70.518   4.1859 2.433754 5.624020 
1 1 1   18    9    4 o  253.186   3.3175  641.806   16.787  628.577   23.218  656.295   24.299  250.461   4.6351  255.911   4.7475 -5.449982 6.634964 
1 1 1   18    9    5 o  225.164   3.0150  507.938   13.577  510.737   19.207  505.142   19.196  225.785   4.2533  224.543   4.2745 1.242142 6.030051 
1 1 1   18    9    6 o  209.625   2.4829  439.979   10.409  436.605   14.608  443.459   14.836  208.810   3.4979  210.441   3.5249 -1.630447 4.965890 
1 1 1   18    9    7 o  220.924   2.8037  490.748   12.319  508.726   16.751  469.574   18.179  225.371   3.7164  216.478   4.1989 8.893295 5.607333 
1 1 1   18    9    8 o  170.053   2.3478  289.477   7.8924  288.980   10.396  290.153   12.126  169.898   3.0595  170.208   3.5620 -0.3103638 4.695565 
1 1 1   18    9    9 o  168.835   2.1438  285.024   7.2322  277.048   9.9704  293.880   10.506  166.348   2.9968  171.322   3.0663 -4.973755 4.287548 
1 1 1   18    9   10 o  298.994   3.3265  896.717   19.890  903.846   28.335  889.791   27.928  300.162   4.7199  297.826   4.6887 2.336639 6.652945 
1 1 1   18    9   11 o  170.013   2.1388  289.435   7.2723  288.172   10.261  290.709   10.308  169.640   3.0245  170.385   3.0249 -0.7451324 4.277543 
1 1 1   18    9   12 o  144.184   2.1882  206.867   6.1798  214.759   9.8690  201.776   7.9261  146.410   3.3703  141.957   2.7917 4.453079 4.376371 
1 1 1   18    9   13 o  158.395   2.0615  251.270   6.5305  249.791   9.2334  252.751   9.2376  157.928   2.9233  158.862   2.9074 -0.9343719 4.122959 
1 1 1   18    9   14 o  141.535   2.0940  201.015   5.8952  204.411   7.9701  196.912   8.7598  142.870   2.7893  140.199   3.1240 2.670883 4.188037 
1 1 1   18    9   15 o  251.494   3.5411  621.994   16.328  669.927   30.310  602.398   19.380  257.935   5.8754  245.053   3.9542 12.88249 7.082141 
1 1 1   18    9   16 o  139.332   2.0921  194.782   5.7764  192.353   8.7549  196.654   7.6871  138.544   3.1596  140.121   2.7430 -1.577286 4.184171 
1 1 1   18    9   17 o   79.562   1.9213   63.438   3.0562   61.643   4.3332   65.214   4.3110   78.440   2.7621   80.685   2.6715 -2.245033 3.842692 
1 1 1   18    9   18 o  111.191   2.1443  121.892   4.6204  131.980   7.6642  116.133   5.7910  114.717   3.3405  107.664   2.6894 7.052490 4.288552 
1 1 1   18    9   19 o   92.527   2.4921   84.486   4.4079   81.260   5.4332   90.698   7.5392   90.029   3.0175   95.025   3.9670 -4.995903 4.984168 
1 1 1   18    9   20 o  100.139   2.1746   99.167   4.2309  106.251   6.9564   95.008   5.3301  102.910   3.3799   97.368   2.7371 5.541817 4.349149 
1 1 1   18    9   21 o  166.601   2.1319  278.162   7.0994  284.902   10.259  271.967   9.8349  168.532   3.0435  164.671   2.9862 3.860870 4.263877 
1 1 1   18    9   22 o  135.955   1.9610  185.321   5.3318  183.313   7.4955  187.377   7.5858  135.210   2.7718  136.700   2.7746 -1.490234 3.921922 
1 1 1   18    9   23 o  153.044   2.0767  232.634   6.3189  257.652   9.5958  213.480   8.3964  160.224   2.9945  145.864   2.8782 14.35989 4.153412 
1 1 1   18    9   24 o   81.345   2.2059   66.977   3.5610   73.520   4.9177   59.764   5.1634   85.582   2.8731   77.109   3.3481 8.473137 4.411860 
1 1 1   18    9   25 o   39.404   3.5574   15.280   2.7372   11.304   3.5777   20.894   4.2508   33.364   5.3615   45.444   4.6770 -12.07964 7.114779 
1 1 1   18    9   26 o   28.962   4.5739   9.0736   2.5880   10.464   3.5519   7.5003   3.7787   31.481   5.8600   26.443   7.0243 5.038183 9.147712 
1 1 1   18    9   27 o   37.924   4.3256   15.176   3.1604   17.442   4.4003   12.762   4.5422   41.301   5.3271   34.548   6.8164 6.752747 8.651113 
1 1 1   18    9   28 o   45.435   2.7448   21.042   2.4851   22.447   3.4566   19.539   3.5754   47.047   3.6736   43.823   4.0794 3.223766 5.489645 
1 1 1   18    9   29 o   50.801   2.4250   26.240   2.4622   27.355   3.4841   25.127   3.4801   51.897   3.3567   49.705   3.5008 2.191860 4.850052 
1 1 1   18    9   30 o   57.801   2.3589   34.527   2.6759   37.314   3.5566   30.891   4.0620   60.649   2.9321   54.953   3.6959 5.696285 4.717787 
1 1 1   18    9   31 o   31.778   4.8570   11.223   2.9227   10.704   3.6894   12.097   4.7891   31.118   6.1469   32.439   7.5217 -1.321451 9.713911 
1 1 1   18    9   32 o   46.384   4.2098   23.356   3.7822   23.494   6.1414   23.272   4.8005   46.017   6.6729   46.750   5.1342 -0.7327499 8.419499 
1 1 1   18    9   33 o   53.249   3.8410   30.711   4.0038   31.378   6.3531   30.271   5.1568   53.292   5.9606   53.206   4.8461 0.8592987E-01 7.682003 
1 1 1   18    9   34 o   20.575   8.4004   3.9020   5.4776   3.9020   5.4776  ?   ?    20.575   8.4004  ?   ?       ?      ? 
1 1 1   18    9   35 o   18.364   5.9634   0.2220   4.5565   1.4100   5.1892  -3.7779   9.5216   17.703   7.7383   19.026   9.0757 -1.322502 11.92681 
1 1 1   18   10    0 o  189.658   3.9901  353.962   14.176  382.014   25.208  340.986   17.144  194.932   6.4815  184.385   4.6555 0.000000 0.000000 
1 1 1   18   10    1 o  264.510   3.4452  701.256   18.225  697.829   25.654  704.748   25.896  263.859   4.8614  265.161   4.8830 -1.302094 6.890355 
1 1 1   18   10    2 o  172.270   2.4995  296.564   8.5994  307.569   12.575  286.898   11.786  175.263   3.5875  169.277   3.4812 5.985596 4.998941 
1 1 1   18   10    3 o  259.775   3.8074  676.706   19.337  676.012   24.851  677.772   30.787  259.689   4.7848  259.861   5.9238 -0.1712341 7.614801 
1 1 1   18   10    4 o   71.417   3.1495   49.372   4.0512   47.259   4.7372   55.126   7.8162   68.700   3.4477   74.134   5.2717 -5.433678 6.299010 
1 1 1   18   10    5 o  114.426   2.1968  131.686   4.9476  134.684   6.4879  127.519   7.6483  116.002   2.7965  112.851   3.3887 3.151352 4.393559 
1 1 1   18   10    6 o   90.305   2.0201   81.606   3.6479   82.822   5.2139   80.441   5.1056   90.963   2.8659   89.646   2.8476 1.316795 4.040113 
1 1 1   18   10    7 o  188.441   2.3092  354.809   8.6912  369.769   12.704  341.647   11.916  192.164   3.3056  184.718   3.2255 7.445892 4.618490 
1 1 1   18   10    8 o  162.611   2.2994  265.831   7.4251  274.505   10.021  255.270   11.057  165.580   3.0260  159.643   3.4630 5.936981 4.598792 
1 1 1   18   10    9 o  142.046   1.9841  201.772   5.6322  196.642   7.7787  207.424   8.1656  140.152   2.7751  143.939   2.8365 -3.787384 3.968209 
1 1 1   18   10   10 o  116.688   1.9104  136.167   4.4557  132.344   6.1706  140.333   6.4408  114.979   2.6833  118.397   2.7200 -3.417656 3.820830 
1 1 1   18   10   11 o  100.595   1.9098  101.238   3.8410  104.639   5.5182   98.041   5.3497  102.233   2.6988   98.957   2.7030 3.275932 3.819672 
1 1 1   18   10   12 o  108.305   2.1421  118.820   4.5546  109.750   6.9969  125.489   5.9998  104.659   3.3427  111.952   2.6797 -7.292168 4.284178 
1 1 1   18   10   13 o  172.910   2.3105  300.171   7.9467  305.843   10.751  293.340   11.799  174.733   3.0764  171.086   3.4482 3.646652 4.621041 
1 1 1   18   10   14 f  245.438   3.0127  605.464   14.693  613.180   19.757  595.917   21.977  247.242   3.9954  243.634   4.5103 3.608200 6.025436 
1 1 1   18   10   15 o  195.644   2.5236  383.001   9.7575  388.859   15.051  378.754   12.815  196.893   3.8221  194.394   3.2963 2.499008 5.047167 
1 1 1   18   10   16 o   96.449   2.0678   93.465   3.9603   90.921   5.9225   95.522   5.3262   95.247   3.1090   97.652   2.7271 -2.405197 4.135634 
1 1 1   18   10   17 o   90.516   2.0801   79.670   3.6797   71.470   4.6447   93.491   6.0300   84.459   2.7497   96.572   3.1220 -12.11274 4.160255 
1 1 1   18   10   18 o   85.983   1.9467   73.900   3.3412   71.273   4.5574   76.952   4.9130   84.339   2.7019   87.628   2.8033 -3.289192 3.893421 
1 1 1   18   10   19 o  139.668   2.1811  194.947   5.9740  192.375   7.7003  198.835   9.4682  138.549   2.7789  140.786   3.3626 -2.236389 4.362279 
1 1 1   18   10   20 o   78.080   2.4954   61.355   3.8543   60.077   5.8688   62.325   5.1110   77.340   3.7942   78.820   3.2422 -1.480141 4.990727 
1 1 1   18   10   21 o  188.944   2.3086  358.077   8.7194  350.683   12.092  366.087   12.585  186.921   3.2345  190.968   3.2951 -4.047791 4.617289 
1 1 1   18   10   22 o   84.441   2.0102   71.506   3.3934   74.380   4.8278   68.700   4.7707   86.121   2.8029   82.761   2.8822 3.360176 4.020374 
1 1 1   18   10   23 o   59.735   2.7672   35.801   3.2139   35.406   4.0810   36.448   5.2147   59.348   3.4382   60.123   4.3367 -0.7749405 5.534308 
1 1 1   18   10   24 o   81.092   2.3363   66.400   3.6702   67.318   4.6631   64.907   5.9499   81.887   2.8473   80.298   3.7049 1.588448 4.672596 
1 1 1   18   10   25 o   50.953   3.0044   26.050   2.9819   27.068   4.8362   25.425   3.7876   51.693   4.6777   50.213   3.7715 1.480492 6.008799 
1 1 1   18   10   26 f   27.095   4.7666   7.8570   2.5802   8.8147   3.7032   6.9533   3.5972   28.695   6.5881   25.496   6.8905 3.198984 9.533206 
1 1 1   18   10   27 o   81.006   2.4211   66.226   3.9140   72.509   5.6406   60.391   5.4357   84.730   3.3286   77.282   3.5168 7.448097 4.842224 
1 1 1   18   10   28 o   52.124   2.5832   27.695   2.6754   28.843   3.6317   26.333   3.9562   53.360   3.4030   50.887   3.8873 2.473618 5.166378 
1 1 1   18   10   29 o   35.177   3.6650   12.729   2.4743   9.8904   3.2607   16.582   3.7991   30.314   5.5878   40.041   4.7440 -9.726612 7.330038 
1 1 1   18   10   30 o   42.180   3.4587   18.390   2.7558   18.019   3.3720   19.138   4.7820   41.830   4.0306   42.531   5.6218 -0.7011566 6.917393 
1 1 1   18   10   31 o   35.491   4.3978   13.372   2.9396   12.159   3.6426   15.635   4.9777   33.808   5.3871   37.175   6.9527 -3.366814 8.795509 
1 1 1   18   10   32 o   28.244   5.8913   9.9067   3.6113   7.9037   5.7552   11.207   4.6380   25.727   9.0221   30.760   7.5784 -5.032349 11.78264 
1 1 1   18   10   33 o   31.418   6.9662   14.001   4.8366   15.021   5.5640   10.845   9.7838   34.787   8.1344   28.049   11.311 6.738266 13.93236 
1 1 1   18   10   34 o   23.379   6.5861   6.5786   4.6406   8.0636   5.3517   2.0776   9.3170   24.977   8.7057   21.780   9.8852 3.196932 13.17220 
1 1 1   18   10   35 o   24.238   6.9689   7.2541   4.6376   6.1759   5.2513   11.075   9.8861   22.131   8.4705   26.346   11.069 -4.215511 13.93790 
1 1 1   18   11    0 o   78.600   3.2083   61.641   4.9321   58.051   6.3643   67.038   7.8038   75.803   4.2255   81.398   4.8290 0.000000 0.000000 
1 1 1   18   11    1 o  174.433   2.4142  306.024   8.3576  317.065   11.266  292.514   12.463  177.963   3.1654  170.903   3.6461 7.060181 4.828462 
1 1 1   18   11    2 o  133.248   2.2294  178.126   5.8330  179.758   7.5797  175.756   9.1343  134.013   2.8280  132.484   3.4473 1.529434 4.458857 
1 1 1   18   11    3 o  210.676   2.7071  444.054   11.253  441.339   14.731  447.857   17.436  209.932   3.5084  211.420   4.1236 -1.487610 5.414194 
1 1 1   18   11    4 o  163.658   2.3475  268.690   7.5824  271.374   9.9737  265.015   11.672  164.646   3.0288  162.670   3.5875 1.975647 4.695087 
1 1 1   18   11    5 o  182.161   2.4430  332.473   8.7929  333.378   11.580  331.241   13.513  182.474   3.1730  181.847   3.7155 0.6270294 4.885989 
1 1 1   18   11    6 o  123.824   2.1545  153.870   5.2384  155.453   6.8097  151.574   8.1986  124.620   2.7322  123.027   3.3320 1.593628 4.308978 
1 1 1   18   11    7 o  212.008   2.8852  449.716   12.217  436.252   16.753  465.006   17.853  208.633   4.0149  215.383   4.1445 -6.750000 5.770332 
1 1 1   18   11    8 o  345.542   4.6677  1204.83   30.490  1211.83   37.507  1191.18   52.354  347.384   5.3985  343.700   7.6162 3.684540 9.335482 
1 1 1   18   11    9 o  203.076   2.4099  412.623   9.7799  424.856   14.185  401.540   13.502  205.937   3.4440  200.214   3.3718 5.723297 4.819826 
1 1 1   18   11   10 o   63.605   2.3790   40.476   3.0238   39.254   4.1722   41.827   4.3886   62.597   3.3326   64.614   3.3960 -2.016483 4.758034 
1 1 1   18   11   11 o   51.862   2.8286   27.092   2.9148   23.566   4.1259   30.605   4.1182   48.469   4.2563   55.255   3.7266 -6.786274 5.657168 
1 1 1   18   11   12 o  183.738   2.9179  339.994   10.469  332.254   16.620  345.085   13.479  181.934   4.5675  185.542   3.6323 -3.608383 5.835777 
1 1 1   18   11   13 o  118.974   1.9942  142.114   4.7335  149.921   6.5975  133.832   6.7952  122.358   2.6960  115.591   2.9393 6.766472 3.988482 
1 1 1   18   11   14 o  191.467   2.4959  363.969   9.3629  384.901   14.996  350.596   11.986  195.891   3.8276  187.043   3.2041 8.848251 4.991712 
1 1 1   18   11   15 o  180.490   2.3916  324.576   8.4950  337.624   13.371  315.743   11.001  183.477   3.6437  177.504   3.0987 5.973343 4.783135 
1 1 1   18   11   16 o   70.514   2.1546   49.673   3.0318   45.312   4.1669   54.579   4.4194   67.234   3.0988   73.795   2.9944 -6.561424 4.309201 
1 1 1   18   11   17 o   85.797   2.3948   73.848   4.1086   72.763   5.8400   74.913   5.7812   85.169   3.4285   86.425   3.3446 -1.255630 4.789678 
1 1 1   18   11   18 o  116.978   1.8924  135.334   4.3984  154.853   6.6873  120.452   5.8390  124.313   2.6897  109.642   2.6628 14.67207 3.784830 
1 1 1   18   11   19 o  126.264   2.1344  161.306   5.3340  173.305   7.2238  146.920   7.9094  131.503   2.7466  121.025   3.2677 10.47794 4.268700 
1 1 1   18   11   20 o  123.131   2.2919  150.781   5.6064  163.576   8.5475  141.120   7.4274  127.660   3.3477  118.602   3.1312 9.058769 4.583877 
1 1 1   18   11   21 o   32.537   5.2529   10.616   3.1141   9.7321   3.6958   12.780   5.7827   30.436   6.2858   34.638   8.4179 -4.202135 10.50584 
1 1 1   18   11   22 f   63.628   2.3919   40.798   2.9906   51.107   4.3321   31.414   4.1334   71.359   3.0355   55.896   3.6974 15.46223 4.783819 
1 1 1   18   11   23 o   20.882   5.0632   4.0317   2.5973   5.2892   3.6250   2.7051   3.7233   22.803   7.1521   18.962   7.1688 3.841181 10.12638 
1 1 1   18   11   24 o   84.030   2.1124   68.559   3.4853   84.415   5.6181   58.640   4.4438   91.652   3.0649   76.407   2.9079 15.24487 4.224886 
1 1 1   18   11   25 o   74.036   2.0470   54.973   3.0258   50.837   4.1630   59.605   4.4057   71.087   2.9281   76.984   2.8614 -5.896751 4.094059 
1 1 1   18   11   26 o   50.611   2.5838   25.846   2.6120   24.081   3.6376   27.725   3.7531   48.818   3.7257   52.403   3.5810 -3.584576 5.167567 
1 1 1   18   11   27 o   71.678   3.1463   52.300   4.2329   52.683   7.3955   52.113   5.1621   71.632   5.1622   71.725   3.5986 -0.9320068E-01 6.292662 
1 1 1   18   11   28 o   41.696   3.0155   17.785   2.5141   18.209   3.5523   17.360   3.5587   42.206   4.2082   41.186   4.3203 1.020023 6.031081 
1 1 1   18   11   29 o   60.079   2.3741   36.900   2.8115   37.715   3.7014   35.789   4.3224   60.963   3.0358   59.194   3.6510 1.769344 4.748265 
1 1 1   18   11   30 o   42.389   3.6092   19.865   2.7899   21.814   3.4344   16.082   4.7840   46.088   3.7260   38.689   6.1825 7.398308 7.218494 
1 1 1   18   11   31 o   33.243   4.5964   12.219   2.8896   11.882   3.6216   12.810   4.7936   33.319   5.4347   33.167   7.4144 0.1516685 9.192885 
1 1 1   18   11   32 o   42.437   3.8988   19.848   3.2074   21.500   4.1910   17.512   4.9831   45.075   4.6489   39.799   6.2603 5.275841 7.797655 
1 1 1   18   11   33 o   18.641   6.0775  -1.5004   4.4584  -2.8936   5.1259   2.8283   9.0356   14.918   6.9696   22.363   9.9583 -7.444892 12.15492 
1 1 1   18   11   34 o   29.851   6.6651   13.786   4.8339   15.993   5.5742   7.0916   9.7070   35.343   8.0614   24.360   10.616 10.98288 13.33019 
1 1 1   18   12    0 o  123.208   3.6811  149.536   8.3176  161.336   15.321  144.605   9.9042  126.440   6.0889  119.976   4.1383 0.000000 0.000000 
1 1 1   18   12    1 o  209.745   2.6987  441.395   11.207  445.716   14.876  435.723   17.043  210.961   3.5259  208.529   4.0865 2.432083 5.397337 
1 1 1   18   12    2 o  278.660   3.3876  777.671   18.637  772.265   24.435  785.191   28.818  277.565   4.4017  279.755   5.1505 -2.190002 6.775134 
1 1 1   18   12    3 o  154.623   2.0904  239.345   6.4643  240.233   9.1684  238.467   9.1156  154.908   2.9593  154.338   2.9531 0.5700378 4.180727 
1 1 1   18   12    4 o  325.826   3.5957  1065.09   23.429  1054.80   32.824  1075.79   33.451  324.227   5.0619  327.426   5.1082 -3.199524 7.191445 
1 1 1   18   12    5 o  126.568   1.9428  160.352   4.9176  162.385   6.9857  158.355   6.9239  127.364   2.7424  125.773   2.7525 1.590897 3.885535 
1 1 1   18   12    6 o  154.839   2.0692  239.661   6.4019  249.069   9.3002  231.188   8.8258  157.721   2.9483  151.957   2.9040 5.764114 4.138335 
1 1 1   18   12    7 o  150.701   2.2113  227.037   6.5746  225.058   8.5997  229.820   10.199  149.929   2.8679  151.473   3.3667 -1.543427 4.422634 
1 1 1   18   12    8 o  199.535   3.0867  402.598   12.192  428.240   16.453  371.367   18.158  206.689   3.9800  192.381   4.7192 14.30807 6.173416 
1 1 1   18   12    9 o  109.536   2.0906  121.153   4.5402  131.039   6.2020  109.738   6.6646  114.403   2.7106  104.669   3.1837 9.734314 4.181273 
1 1 1   18   12   10 o   59.311   2.4736   35.149   2.9297   33.291   4.0113   37.273   4.2891   57.637   3.4798   60.985   3.5165 -3.348148 4.947182 
1 1 1   18   12   11 o  164.392   2.2598  271.061   7.3874  273.777   9.9579  267.737   11.017  165.326   3.0116  163.458   3.3699 1.867813 4.519512 
1 1 1   18   12   12 o  129.738   2.2753  168.976   5.8912  162.191   8.5047  175.234   8.1683  127.220   3.3425  132.257   3.0880 -5.036812 4.550646 
1 1 1   18   12   13 o  176.540   2.1885  312.001   7.7231  303.913   10.711  320.761   11.146  174.161   3.0750  178.919   3.1149 -4.757904 4.377013 
1 1 1   18   12   14 o   34.788   4.1676   12.516   2.7953   14.942   3.9525   10.087   3.9539   38.546   5.1270   31.030   6.5719 7.515587 8.335223 
1 1 1   18   12   15 o  146.728   2.0179  215.721   5.9215  215.925   8.4012  215.520   8.3475  146.796   2.8615  146.660   2.8459 0.1361542 4.035733 
1 1 1   18   12   16 o   85.476   2.0609   72.436   3.5036   81.342   5.3008   65.526   4.6689   90.090   2.9419   80.862   2.8870 9.228027 4.121854 
1 1 1   18   12   17 o  153.789   2.7008  239.397   8.1420  247.969   10.625  227.204   12.673  157.219   3.3791  150.359   4.2141 6.859802 5.401581 
1 1 1   18   12   18 o   48.672   4.0887   25.695   3.6403   29.652   4.5630   18.768   6.0374   54.319   4.2002   43.024   7.0162 11.29439 8.177375 
1 1 1   18   12   19 o  180.136   2.7288  333.369   9.5420  363.800   12.460  290.205   14.839  190.420   3.2716  169.852   4.3682 20.56747 5.457527 
1 1 1   18   12   20 o  105.305   2.1893  111.525   4.5388  109.791   7.0414  112.757   5.9368  104.571   3.3668  106.040   2.7993 -1.468849 4.378538 
1 1 1   18   12   21 o   64.376   2.4498   41.750   3.1385   43.088   4.2736   40.184   4.6242   65.515   3.2615   63.237   3.6562 2.277668 4.899537 
1 1 1   18   12   22 o   36.547   4.1497   14.207   2.8617   16.600   3.8366   11.205   4.2964   40.544   4.7314   32.551   6.8187 7.992195 8.299480 
1 1 1   18   12   23 o   50.902   2.7843   26.163   2.8218   29.149   4.0057   23.222   3.9756   53.811   3.7220   47.992   4.1420 5.819328 5.568600 
1 1 1   18   12   24 o   25.073   4.8629   6.1496   2.6546   10.201   4.0544   3.1098   3.5120   30.958   6.7359   19.187   7.0155 11.77125 9.725748 
1 1 1   18   12   25 o  103.319   2.2083  107.230   4.3724  108.486   7.3349  106.538   5.4458  103.684   3.5371  102.955   2.6447 0.7294159 4.416549 
1 1 1   18   12   26 o   58.068   2.5719   34.055   2.9220   34.305   4.6462   33.892   3.7583   58.177   3.9932   57.958   3.2423 0.2192879 5.143719 
1 1 1   18   12   27 o   49.253   3.3164   24.848   3.2647   25.671   4.5958   24.009   4.6385   50.103   4.5864   48.404   4.7915 1.698544 6.632731 
1 1 1   18   12   28 o   52.760   2.3952   28.186   2.5224   26.197   3.4476   30.476   3.7002   50.763   3.3959   54.756   3.3788 -3.993866 4.790416 
1 1 1   18   12   29 o   16.640   4.8184   1.3343   2.4629   0.8012   3.0736   2.2907   4.1170   14.892   6.2092   18.388   7.3697 -3.496673 9.636711 
1 1 1   18   12   30 o   47.189   3.1386   22.762   2.7784   22.033   3.3669   24.319   4.9192   46.323   3.6341   48.056   5.1183 -1.732212 6.277236 
1 1 1   18   12   31 o   43.995   3.5275   20.688   3.0464   21.445   3.9994   19.641   4.7017   45.234   4.4208   42.756   5.4982 2.478168 7.055080 
1 1 1   18   12   32 o   36.809   4.5128   16.335   3.0239   19.467   3.8881   11.541   4.8108   42.844   4.5374   30.774   7.8021 12.07029 9.025612 
1 1 1   18   12   33 o   32.446   11.773   0.0000   0.0000  ?   ?    16.492   9.8733  ?   ?    32.446   11.773      ?      ? 
1 1 1   18   12   34 o   22.716   6.8016   3.9612   4.5710   1.6620   5.2014   11.760   9.5791   17.939   7.7942   27.494   11.149 -9.554623 13.60318 
1 1 1   18   13    0 o  104.651   3.7406  108.037   7.2422  117.405   13.109  103.921   8.6884  107.696   6.1276  101.606   4.2921 0.000000 0.000000 
1 1 1   18   13    1 o   80.541   2.4499   64.637   3.7806   66.157   6.3659   63.810   4.6991   81.250   3.9175   79.833   2.9431 1.417000 4.899855 
1 1 1   18   13    2 o  191.676   2.3385  367.875   8.9634  372.981   12.808  362.975   12.548  192.978   3.3186  190.374   3.2956 2.604202 4.676974 
1 1 1   18   13    3 o  184.140   2.2790  339.506   8.3920  335.575   11.745  343.605   11.995  183.053   3.2081  185.227   3.2379 -2.174622 4.558098 
1 1 1   18   13    4 o  192.254   2.5241  369.174   9.5849  377.314   14.839  363.345   12.556  194.041   3.8236  190.467   3.2961 3.574188 5.048124 
1 1 1   18   13    5 o  165.119   2.1266  272.989   7.0222  274.100   10.008  271.912   9.8559  165.449   3.0244  164.789   2.9905 0.6593628 4.253233 
1 1 1   18   13    6 o  118.376   1.9375  140.217   4.5859  136.669   6.4014  143.957   6.5730  116.839   2.7394  119.914   2.7407 -3.074738 3.875012 
1 1 1   18   13    7 o   44.051   3.2414   19.355   2.8451   18.192   3.8268   20.792   4.2542   42.583   4.4933   45.519   4.6730 -2.935982 6.482848 
1 1 1   18   13    8 o  286.735   3.4680  820.709   19.535  800.778   25.211  850.654   30.902  282.504   4.4620  290.965   5.3103 -8.461273 6.936042 
1 1 1   18   13    9 o  162.335   2.6028  271.084   8.1360  294.617   10.478  235.346   12.912  171.502   3.0547  153.168   4.2150 18.33394 5.205511 
1 1 1   18   13   10 o  122.284   2.6072  143.639   5.9975  168.223   10.792  132.654   7.2141  129.496   4.1669  115.072   3.1346 14.42368 5.214302 
1 1 1   18   13   11 f   91.857   1.9967   84.861   3.6513   92.783   5.1125   76.613   5.2166   96.259   2.6556   87.455   2.9824 8.804337 3.993389 
1 1 1   18   13   12 o  250.553   3.1088  628.471   15.342  640.518   23.971  620.114   19.967  252.499   4.7468  248.608   4.0157 3.890823 6.217524 
1 1 1   18   13   13 o  123.089   1.9018  151.634   4.6799  147.869   6.5054  155.673   6.7375  121.508   2.6770  124.671   2.7021 -3.163048 3.803619 
1 1 1   18   13   14 o   85.516   2.3993   73.933   4.0075   94.658   5.7774   54.714   5.5635   97.188   2.9723   73.843   3.7671 23.34592 4.798505 
1 1 1   18   13   15 o   66.698   2.4678   44.499   3.2687   43.616   4.3514   45.644   4.9520   65.951   3.2989   67.445   3.6711 -1.493561 4.935598 
1 1 1   18   13   16 o   91.063   1.9479   83.284   3.5393   86.984   4.9156   79.301   5.1003   93.176   2.6378   88.950   2.8669 4.225479 3.895806 
1 1 1   18   13   17 o  119.950   2.2402  141.704   5.3208  172.509   8.1254  118.577   7.0403  131.166   3.0974  108.733   3.2374 22.43281 4.480464 
1 1 1   18   13   18 o  130.001   2.2811  169.594   5.9285  173.960   8.3446  165.144   8.4241  131.698   3.1681  128.303   3.2829 3.394562 4.562271 
1 1 1   18   13   19 o   59.966   2.5730   36.255   3.0692   40.516   4.3364   31.978   4.3446   63.526   3.4132   56.406   3.8512 7.119801 5.146007 
1 1 1   18   13   20 o   25.893   5.6609   6.6074   3.1657   8.2052   5.1124   5.6137   4.0317   28.122   8.4293   23.665   7.5584 4.456417 11.32179 
1 1 1   18   13   21 o  103.302   2.0904  107.795   4.2905  117.481   5.9339   97.184   6.2110  108.223   2.7415   98.382   3.1566 9.840675 4.180893 
1 1 1   18   13   22 o   80.873   2.3464   65.780   3.7813   65.170   5.5772   66.299   5.1440   80.507   3.4638   81.238   3.1660 -0.7309875 4.692710 
1 1 1   18   13   23 o  110.295   1.9292  120.719   4.2308  137.093   6.4023  108.024   5.6371  116.856   2.7394  103.733   2.7171 13.12290 3.858353 
1 1 1   18   13   24 o   64.219   2.3747   40.662   2.9980   46.406   4.8029   36.995   3.8374   67.826   3.5406   60.612   3.1656 7.214401 4.749387 
1 1 1   18   13   25 o   77.507   1.9939   60.426   3.0901   62.235   4.3897   58.649   4.3506   78.661   2.7903   76.352   2.8490 2.309570 3.987820 
1 1 1   18   13   26 o   31.411   3.9161   10.312   2.4078   9.6877   3.3776   10.956   3.4335   30.164   5.8059   32.657   5.2568 -2.493231 7.832129 
1 1 1   18   13   27 o   83.268   2.3199   70.247   3.8602   70.563   5.3594   69.907   5.5648   83.485   3.2098   83.050   3.3502 0.4344025 4.639710 
1 1 1   18   13   28 o   33.126   3.7734   11.310   2.4706   10.499   3.2143   12.481   3.8623   31.767   5.0592   34.486   5.5998 -2.718786 7.546767 
1 1 1   18   13   29 o   59.445   2.5158   36.906   2.8899   39.451   3.7239   33.052   4.5823   62.280   2.9896   56.611   4.0472 5.669407 5.031669 
1 1 1   18   13   30 o   43.089   3.3317   19.230   2.6693   18.748   3.2161   20.296   4.7854   42.609   3.7740   43.570   5.4917 -0.9605064 6.663437 
1 1 1   18   13   31 o   23.185   5.3666   6.0833   2.8235   5.4493   3.6503   7.0276   4.4551   21.929   7.2029   24.440   7.9574 -2.511068 10.73318 
1 1 1   18   13   32 o   31.352   5.4971   12.078   3.4198   12.207   5.1067   11.973   4.6048   31.257   8.1034   31.448   7.4303 -0.1905231 10.99428 
1 1 1   18   13   33 o   20.945   9.5670   0.0000   0.0000  ?   ?    0.9247   9.0164  ?   ?    20.945   9.5670      ?      ? 
1 1 1   18   13   34 o   37.554   6.7788   20.614   4.8308   20.866   5.5192   19.791   9.9884   41.990   6.5720   33.118   11.858 8.872311 13.55767 
1 1 1   18   14    0 o  300.426   5.8400  895.070   32.350  873.260   38.688  945.764   58.984  294.822   6.5685  306.030   9.6581 0.000000 0.000000 
1 1 1   18   14    1 o  153.242   2.5433  235.779   7.3036  233.848   12.776  236.716   8.9017  152.723   4.1826  153.760   2.8947 -1.037125 5.086583 
1 1 1   18   14    2 o   64.332   2.3694   41.120   3.0295   35.189   4.1026   48.234   4.4926   59.267   3.4611   69.396   3.2369 -10.12905 4.738842 
1 1 1   18   14    3 o  344.270   3.7871  1190.37   26.076  1187.41   36.776  1193.36   36.978  343.842   5.3477  344.698   5.3638 -0.8562012 7.574238 
1 1 1   18   14    4 o  246.402   2.8286  608.478   13.937  617.266   19.954  600.109   19.473  248.136   4.0208  244.669   3.9795 3.466400 5.657168 
1 1 1   18   14    5 o  155.957   2.0519  243.206   6.3945  235.584   8.8177  251.661   9.2869  153.385   2.8744  158.528   2.9291 -5.143326 4.103843 
1 1 1   18   14    6 f  268.337   3.9443  711.551   20.255  765.600   34.571  683.297   24.995  275.781   6.2678  260.894   4.7902 14.88660 7.888642 
1 1 1   18   14    7 o   94.989   1.9182   90.099   3.6376   86.405   4.9665   94.373   5.3428   92.896   2.6731   97.081   2.7517 -4.185150 3.836362 
1 1 1   18   14    8 o  221.775   2.7791  493.366   12.211  492.102   18.573  494.328   16.205  221.482   4.1929  222.068   3.6487 -0.5857239 5.558219 
1 1 1   18   14    9 o  114.775   2.0727  132.788   4.6963  137.778   6.2320  126.230   7.1443  117.302   2.6564  112.248   3.1824 5.054932 4.145350 
1 1 1   18   14   10 o   76.500   2.5834   61.298   3.6990   67.457   4.6353   50.497   6.1380   82.069   2.8240   70.932   4.3267 11.13635 5.166741 
1 1 1   18   14   11 o   48.907   3.8181   25.187   3.2792   26.583   3.8744   21.662   6.1569   51.483   3.7627   46.330   6.6447 5.153500 7.636103 
1 1 1   18   14   12 o  126.737   2.3038  160.854   5.8155  162.481   8.6450  159.510   7.8598  127.309   3.3953  126.165   3.1149 1.144402 4.607638 
1 1 1   18   14   13 o  134.900   2.0952  181.367   5.5918  188.971   8.6385  175.883   7.3360  137.302   3.1458  132.498   2.7684 4.804504 4.190451 
1 1 1   18   14   14 o  135.373   1.9586  183.038   5.2934  174.144   7.2259  193.339   7.7764  131.838   2.7404  138.908   2.7991 -7.070038 3.917274 
1 1 1   18   14   15 o   88.739   2.0740   78.264   3.6652   87.982   5.4752   70.374   4.9337   93.689   2.9220   83.790   2.9441 9.899483 4.148025 
1 1 1   18   14   16 o   81.382   2.0766   66.490   3.3740   68.507   4.6810   64.309   4.8677   82.676   2.8310   80.089   3.0389 2.586754 4.153237 
1 1 1   18   14   17 o   62.722   3.2604   37.043   3.5807   34.589   4.1002   44.929   7.3504   58.708   3.4920   66.736   5.5071 -8.027622 6.520879 
1 1 1   18   14   18 o  115.130   2.2656  132.517   5.1976  127.745   7.0059  138.359   7.7515  112.845   3.1042  117.415   3.3009 -4.570160 4.531245 
1 1 1   18   14   19 o  124.966   2.1489  155.663   5.2868  162.289   8.3141  151.165   6.8500  127.152   3.2694  122.780   2.7895 4.372307 4.297708 
1 1 1   18   14   20 o  123.111   2.1936  151.261   5.2891  156.285   8.4398  148.012   6.7872  124.742   3.3829  121.480   2.7936 3.262512 4.387239 
1 1 1   18   14   21 o   81.879   2.1926   67.546   3.5554   68.962   4.7377   65.720   5.3795   82.891   2.8578   80.866   3.3261 2.024536 4.385228 
1 1 1   18   14   22 o   62.773   2.4492   39.632   3.0548   39.577   4.0920   39.702   4.5914   62.745   3.2608   62.802   3.6555 -0.5660248E-01 4.898500 
1 1 1   18   14   23 o   88.328   1.9498   78.318   3.4415   83.020   4.9328   73.859   4.8036   90.916   2.7128   85.741   2.8013 5.175102 3.899560 
1 1 1   18   14   24 o   56.568   2.7814   32.362   3.1465   32.088   4.4644   32.632   4.4353   56.325   3.9631   56.810   3.9036 -0.4848785 5.562722 
1 1 1   18   14   25 o   93.959   1.8727   88.779   3.5181   91.955   5.0281   85.732   4.9241   95.609   2.6295   92.310   2.6672 3.299248 3.745407 
1 1 1   18   14   26 o   21.233   4.5453   4.2654   2.3866   7.8554   3.3773   0.6843   3.3731   26.934   6.3631   15.532   6.4922 11.40194 9.090513 
1 1 1   18   14   27 o   66.456   2.6052   45.044   3.4605   46.178   4.8534   43.872   4.9355   67.334   3.6040   65.578   3.7631 1.756363 5.210496 
1 1 1   18   14   28 o   44.675   2.9353   20.359   2.5806   19.575   3.3360   21.526   4.0722   43.712   3.8159   45.639   4.4613 -1.927364 5.870627 
1 1 1   18   14   29 o   33.686   3.6813   11.720   2.4477   10.555   3.1649   13.454   3.8610   31.715   4.9895   35.658   5.4141 -3.942513 7.362559 
1 1 1   18   14   30 o   35.729   4.0646   14.530   2.6507   16.116   3.3554   11.897   4.3232   39.283   4.2708   32.175   6.9169 7.107716 8.129189 
1 1 1   18   14   31 o   38.591   3.9783   16.010   2.9810   15.342   3.7620   17.138   4.8870   37.872   4.9668   39.310   6.2160 -1.437500 7.956622 
1 1 1   18   14   32 o   55.021   3.5294   32.842   3.8459   31.602   5.7756   33.830   5.1549   53.759   5.3717   56.283   4.5794 -2.524212 7.058785 
1 1 1   18   14   33 o   17.113   5.6519  -1.3254   4.3198  -0.1287   4.9309  -5.2756   8.9589   16.203   7.2817   18.022   8.6460 -1.819214 11.30386 
1 1 1   18   15    0 f   47.147   4.7180   23.539   3.9745   23.703   4.9238   23.232   6.7336   47.782   5.2636   46.511   7.8314 0.000000 0.000000 
1 1 1   18   15    1 o   95.315   2.2520   85.598   4.0550  107.552   7.3102   75.840   4.8735  103.601   3.5280   87.030   2.7999 16.57086 4.504066 
1 1 1   18   15    2 o  218.108   2.7701  476.309   11.912  480.615   18.507  473.264   15.564  218.902   4.2272  217.313   3.5810 1.588959 5.540107 
1 1 1   18   15    3 o  159.227   2.2265  252.876   7.0078  247.114   9.1854  260.901   10.840  157.084   2.9237  161.369   3.3588 -4.285126 4.453032 
1 1 1   18   15    4 f   78.365   2.1964   60.727   3.4161   55.395   4.5033   67.955   5.2428   74.368   3.0277   82.362   3.1828 -7.994194 4.392877 
1 1 1   18   15    5 o  105.226   1.9292  110.670   4.0552  106.980   5.5696  114.833   5.9157  103.364   2.6942  107.087   2.7621 -3.723007 3.858478 
1 1 1   18   15    6 o  285.467   3.2024  817.919   18.283  815.439   25.742  820.443   25.971  285.033   4.5157  285.900   4.5420 -0.8670044 6.404776 
1 1 1   18   15    7 o  131.258   2.2023  172.462   5.7758  169.780   7.9692  175.430   8.3828  130.188   3.0607  132.328   3.1674 -2.140442 4.404564 
1 1 1   18   15    8 o  135.120   2.3749  185.298   6.1528  191.635   7.7494  174.491   10.120  138.329   2.8011  131.911   3.8360 6.418747 4.749855 
1 1 1   18   15    9 o  115.156   3.0671  128.989   5.9195  125.709   6.6946  140.745   12.674  112.019   2.9881  118.293   5.3571 -6.274063 6.134119 
1 1 1   18   15   10 o   53.660   2.6373   28.608   2.8146   26.402   3.7464   31.467   4.2647   51.311   3.6507   56.010   3.8071 -4.698437 5.274615 
1 1 1   18   15   11 o  113.816   1.9156  129.323   4.3533  138.123   6.3767  121.642   5.9576  117.430   2.7151  110.202   2.7030 7.227333 3.831206 
1 1 1   18   15   12 o  119.970   2.6045  137.638   5.8774  164.252   10.611  125.860   7.0592  127.890   4.1486  112.050   3.1500 15.83956 5.208995 
1 1 1   18   15   13 o  253.462   3.3252  646.029   16.856  648.908   23.925  643.191   23.752  254.021   4.7093  252.904   4.6958 1.117355 6.650468 
1 1 1   18   15   14 o  172.825   2.5428  304.400   8.6305  269.276   13.035  331.818   11.516  163.741   3.9803  181.909   3.1654 -18.16800 5.085561 
1 1 1   18   15   15 o   48.157   2.9029   23.071   2.7776   21.394   3.6806   25.288   4.2336   46.151   3.9875   50.162   4.2198 -4.011559 5.805815 
1 1 1   18   15   16 o   83.237   2.2062   69.588   3.6601   68.047   5.3712   70.924   5.0011   82.365   3.2606   84.110   2.9730 -1.744957 4.412477 
1 1 1   18   15   17 o  161.044   2.6742  262.004   8.5648  284.155   11.871  237.953   12.369  168.231   3.5281  153.856   4.0198 14.37514 5.348494 
1 1 1   18   15   18 o  161.057   2.3098  261.638   7.3548  269.436   9.7762  251.471   11.164  163.886   2.9826  158.228   3.5278 5.657562 4.619643 
1 1 1   18   15   19 o   85.674   2.0655   73.409   3.5312   70.536   4.8024   76.790   5.2101   83.860   2.8633   87.488   2.9776 -3.628075 4.130973 
1 1 1   18   15   20 o   87.839   2.9113   74.508   4.7513   86.427   8.7417   69.511   5.6604   92.515   4.7245   83.163   3.4032 9.352173 5.822574 
1 1 1   18   15   21 o   17.664   5.0075   1.5474   2.7211   2.4265   3.6647   0.4672   4.0625   18.476   7.0748   16.852   7.0885 1.623594 10.01496 
1 1 1   18   15   22 o   52.723   2.7235   28.221   2.8510   30.894   3.9410   25.287   4.1293   55.391   3.5575   50.054   4.1249 5.336815 5.447010 
1 1 1   18   15   23 o   60.522   2.5549   37.247   3.0693   40.626   4.2311   33.494   4.4592   63.483   3.3325   57.562   3.8735 5.921516 5.109715 
1 1 1   18   15   24 o   78.203   2.2891   61.615   3.5712   61.186   4.8715   62.113   5.2506   77.931   3.1255   78.476   3.3453 -0.5453720 4.578236 
1 1 1   18   15   25 o   51.152   2.5885   26.524   2.6476   26.123   3.7616   26.918   3.7272   50.760   3.7052   51.544   3.6156 -0.7834053 5.176988 
1 1 1   18   15   26 o   39.835   3.1687   16.192   2.4815   12.474   3.3816   20.531   3.6527   34.816   4.8564   44.855   4.0717 -10.03849 6.337433 
1 1 1   18   15   27 o   32.517   4.0519   11.108   2.5662   9.8181   3.3978   12.822   3.9154   30.084   5.8562   34.950   5.6015 -4.865837 8.103801 
1 1 1   18   15   28 f   24.449   4.9597   6.6264   2.5117   6.1485   3.2349   7.3520   3.9857   23.457   6.6119   25.441   7.3944 -1.983410 9.919340 
1 1 1   18   15   29 o   30.865   4.2334   9.8728   2.5228   6.7619   3.2143   14.863   4.0711   24.418   6.4750   37.312   5.4555 -12.89362 8.466879 
1 1 1   18   15   30 o   31.211   5.2494   10.381   2.8982   9.1528   3.3397   14.126   5.8325   28.505   6.0421   33.917   8.5860 -5.411686 10.49887 
1 1 1   18   15   31 o   26.072   4.7136   8.5639   2.9481   12.696   3.7577   1.9495   4.7544   34.046   5.5185   18.098   7.6431 15.94780 9.427136 
1 1 1   18   15   32 o   42.945   4.2998   20.879   3.6609   19.798   5.4316   21.778   4.9556   41.545   6.5370   44.346   5.5874 -2.801155 8.599517 
1 1 1   18   15   33 o   25.951   7.9015   0.0000   0.0000  ?   ?    8.7612   4.4687  ?   ?    25.951   7.9015      ?      ? 
1 1 1   18   16    0 o  118.545   2.7783  141.806   6.5399  150.124   9.0060  132.527   9.5124  122.284   3.6898  114.807   4.1547 0.000000 0.000000 
1 1 1   18   16    1 o  120.631   1.8993  145.668   4.5813  143.781   6.4035  147.646   6.5571  119.832   2.6719  121.430   2.6999 -1.598305 3.798516 
1 1 1   18   16    2 o  120.821   2.1731  146.408   5.1403  145.322   8.1331  147.131   6.6331  120.425   3.3768  121.215   2.7361 -0.7900620 4.346150 
1 1 1   18   16    3 o  142.733   2.1384  203.116   6.0287  198.258   7.8836  209.959   9.3561  140.704   2.8015  144.762   3.2315 -4.058624 4.276808 
1 1 1   18   16    4 o  152.117   2.0488  231.216   6.2250  242.480   9.0888  221.264   8.5436  155.596   2.9206  148.637   2.8740 6.959244 4.097543 
1 1 1   18   16    5 o  110.768   2.1348  121.743   4.5981  118.139   5.8142  127.762   7.5128  108.619   2.6764  112.916   3.3267 -4.296356 4.269691 
1 1 1   18   16    6 o  173.514   2.7518  295.582   8.7024  317.395   16.314  286.907   10.288  177.796   4.5880  169.233   3.0397 8.562866 5.503560 
1 1 1   18   16    7 o   63.022   2.4346   38.247   3.0072   30.706   3.8466   50.100   4.8226   55.345   3.4751   70.698   3.4107 -15.35294 4.869201 
1 1 1   18   16    8 o  172.691   2.8849  290.851   9.3558  323.498   16.729  275.994   11.286  179.453   4.6612  165.930   3.4007 13.52312 5.769897 
1 1 1   18   16    9 o  115.653   2.1142  135.397   4.8398  150.844   6.6657  118.174   7.0386  122.721   2.7158  108.585   3.2411 14.13580 4.228483 
1 1 1   18   16   10 o  147.335   2.0186  217.167   5.9432  225.350   8.6237  209.764   8.2022  149.972   2.8751  144.697   2.8343 5.275269 4.037217 
1 1 1   18   16   11 o  155.041   2.2267  241.338   6.8463  238.109   10.340  243.858   9.1356  154.090   3.3553  155.992   2.9282 -1.901428 4.453355 
1 1 1   18   16   12 o   36.821   5.3676   12.507   3.5627   19.488   6.7519   9.8133   4.1940   43.105   8.1292   30.537   7.0113 12.56826 10.73511 
1 1 1   18   16   13 f  133.083   2.4463  178.353   6.4833  160.911   9.2338  195.312   9.1050  126.618   3.6463  139.548   3.2623 -12.93092 4.892688 
1 1 1   18   16   14 o  111.738   2.1228  126.060   4.7099  138.248   6.5175  112.738   6.8141  117.452   2.7745  106.025   3.2134 11.42733 4.245503 
1 1 1   18   16   15 o  112.917   1.9351  127.367   4.3603  121.986   5.9291  133.704   6.4348  110.333   2.6869  115.501   2.7856 -5.168869 3.870291 
1 1 1   18   16   16 o   52.138   2.9076   27.607   2.9686   28.835   3.8764   25.866   4.6164   53.586   3.6170   50.690   4.5535 2.895378 5.815260 
1 1 1   18   16   17 o  108.754   2.5525  116.994   4.9425  114.870   5.7699  122.850   9.5790  107.039   2.6952  110.469   4.3356 -3.429878 5.105087 
1 1 1   18   16   18 o  154.429   2.0821  239.177   6.4295  245.691   9.1584  232.846   9.0283  156.505   2.9259  152.353   2.9630 4.151871 4.164153 
1 1 1   18   16   19 o   90.166   1.9719   81.427   3.5525   78.391   4.8938   84.809   5.1653   88.395   2.7681   91.938   2.8091 -3.543015 3.943799 
1 1 1   18   16   20 o   68.760   3.3194   45.813   4.0139   51.898   8.0639   43.808   4.6280   71.519   5.6376   66.001   3.5060 5.517685 6.638873 
1 1 1   18   16   21 o   57.216   2.5883   33.058   2.9528   34.569   4.0839   31.403   4.2745   58.608   3.4841   55.824   3.8286 2.784760 5.176567 
1 1 1   18   16   22 o   53.890   2.5903   29.423   2.7798   31.106   3.8338   27.558   4.0364   55.549   3.4508   52.232   3.8639 3.316982 5.180516 
1 1 1   18   16   23 o   59.152   2.3011   35.195   2.7162   34.327   3.7011   36.208   3.9987   58.375   3.1701   59.929   3.3362 -1.554161 4.602178 
1 1 1   18   16   24 o   37.815   3.6183   14.546   2.6820   14.147   3.4450   15.161   4.2732   37.243   4.6250   38.388   5.5659 -1.144230 7.236649 
1 1 1   18   16   25 o   25.255   4.5887   6.9964   2.3922   9.0046   3.3102   4.8009   3.4611   28.964   5.9188   21.545   7.0137 7.418732 9.177383 
1 1 1   18   16   26 o   30.914   3.9818   10.125   2.4029   8.8712   3.3090   11.523   3.4952   28.555   5.9860   33.274   5.2522 -4.719110 7.963510 
1 1 1   18   16   27 o   22.266   5.0587   5.4143   2.5360   5.8180   3.2010   4.7338   4.1561   22.946   6.6128   21.586   7.6572 1.360245 10.11736 
1 1 1   18   16   28 o   46.920   3.2517   23.103   3.0281   20.696   4.3826   25.302   4.1888   44.422   4.9329   49.419   4.2381 -4.997177 6.503448 
1 1 1   18   16   29 o   46.985   2.9473   23.134   2.7382   23.968   3.6545   22.067   4.1346   48.118   3.7974   45.852   4.5086 2.265495 5.894689 
1 1 1   18   16   30 o   13.625   4.4550  -2.0687   2.7889  -1.1722   3.4359  -3.7999   4.7747   13.284   6.0180   13.965   6.5706 -0.6810417 8.910081 
1 1 1   18   16   31 o   32.727   4.8634   13.395   3.0878   16.545   4.0093   8.8031   4.8408   39.042   5.1347   26.412   8.2611 12.62965 9.726792 
1 1 1   18   16   32 o   29.267   6.2228   0.0000   0.0000  ?   ?    10.106   3.5331  ?   ?    29.267   6.2228      ?      ? 
1 1 1   18   17    0 o   59.656   3.9854   35.733   4.6147   30.886   5.9764   42.891   7.2622   54.661   5.5711   64.651   5.7007 0.000000 0.000000 
1 1 1   18   17    1 o  205.996   2.8291  424.571   11.626  411.611   15.791  439.910   17.179  202.588   3.8974  209.404   4.1020 -6.815720 5.658264 
1 1 1   18   17    2 o   59.612   3.1535   36.724   3.5106   32.597   5.9919   38.881   4.3320   56.942   5.2614   62.282   3.4777 -5.340160 6.306919 
1 1 1   18   17    3 o  181.933   2.8360  329.778   9.5168  337.917   17.281  326.235   11.401  183.424   4.7107  180.442   3.1593 2.982040 5.672009 
1 1 1   18   17    4 f  188.673   3.0386  361.278   11.335  319.637   16.676  397.039   15.454  178.390   4.6741  198.955   3.8838 -20.56488 6.077115 
1 1 1   18   17    5 f  208.934   3.5970  438.881   15.030  437.388   21.281  440.367   21.231  208.576   5.1016  209.292   5.0722 -0.7156372 7.193947 
1 1 1   18   17    6 o  121.907   2.6888  152.481   6.2754  136.389   10.197  162.292   7.9618  116.551   4.3743  127.263   3.1281 -10.71200 5.377689 
1 1 1   18   17    7 o  154.774   2.3459  240.109   7.2613  236.657   10.235  243.607   10.303  153.652   3.3306  155.895   3.3046 -2.242874 4.691808 
1 1 1   18   17    8 o  224.379   2.8214  505.338   12.541  505.053   19.092  505.553   16.632  224.267   4.2566  224.491   3.7043 -0.2241058 5.642740 
1 1 1   18   17    9 o  195.404   3.1490  374.701   11.657  411.496   20.422  356.918   14.197  202.216   5.0495  188.592   3.7640 13.62404 6.298023 
1 1 1   18   17   10 o   68.768   2.3967   47.284   3.2913   50.460   4.8112   44.490   4.5124   70.932   3.3914   66.604   3.3875 4.328506 4.793395 
1 1 1   18   17   11 o  117.790   2.3729  140.089   5.5485  129.275   8.1562  149.404   7.5700  113.505   3.5929  122.076   3.1005 -8.570389 4.745738 
1 1 1   18   17   12 o   63.070   3.9866   34.734   4.3924   51.918   9.3681   29.892   4.9729   71.625   6.5397   54.515   4.5611 17.11061 7.973138 
1 1 1   18   17   13 o   44.620   3.2986   20.081   2.9201   20.447   3.9113   19.620   4.3893   45.099   4.3363   44.141   4.9719 0.9579697 6.597199 
1 1 1   18   17   14 o   48.956   3.2248   23.781   3.0333   22.962   3.7662   25.292   5.1177   47.811   3.9387   50.101   5.1074 -2.290466 6.449662 
1 1 1   18   17   15 o  188.815   2.5031  359.170   9.4203  381.498   13.087  335.162   13.571  194.964   3.3563  182.666   3.7146 12.29790 5.006293 
1 1 1   18   17   16 o   91.134   2.1033   83.635   3.8037   96.473   5.4134   71.117   5.3457   98.088   2.7595   84.180   3.1751 13.90763 4.206675 
1 1 1   18   17   17 f   68.488   3.3194   48.700   3.7906   49.935   4.3338   44.678   7.8194   70.546   3.0716   66.430   5.8854 4.115486 6.638758 
1 1 1   18   17   18 o  129.846   1.9891  169.068   5.1595  180.746   7.3876  157.947   7.2089  134.230   2.7518  125.461   2.8730 8.768860 3.978267 
1 1 1   18   17   19 o   74.111   2.3957   56.303   3.4570   61.035   4.5259   49.676   5.3562   77.975   2.9022   70.248   3.8124 7.726501 4.791320 
1 1 1   18   17   20 o  115.649   2.1425  132.668   4.8537  142.624   7.8027  126.384   6.1990  119.097   3.2758  112.201   2.7625 6.896286 4.285088 
1 1 1   18   17   21 o   79.406   2.2717   63.326   3.5678   64.362   5.4874   62.568   4.6958   79.931   3.4326   78.881   2.9765 1.050087 4.543405 
1 1 1   18   17   22 o   47.505   2.9192   22.785   2.7696   21.309   3.8100   24.440   4.0331   45.874   4.1527   49.136   4.1040 -3.261795 5.838449 
1 1 1   18   17   23 o   71.152   2.2101   50.822   3.1367   56.231   4.5971   46.110   4.2906   74.687   3.0776   67.616   3.1728 7.071686 4.420195 
1 1 1   18   17   24 o   49.675   3.0149   25.480   2.8414   26.263   3.5354   24.053   4.7753   50.924   3.4713   48.427   4.9304 2.497715 6.029815 
1 1 1   18   17   25 o   26.612   4.5301   7.6942   2.3868   6.6126   3.2580   8.9471   3.5065   24.577   6.5196   28.646   6.2914 -4.068636 9.060233 
1 1 1   18   17   26 o   21.677   5.6265   4.5780   3.0965   5.0806   3.7269   3.4578   5.5644   21.888   7.2780   21.466   8.5825 0.4212646 11.25298 
1 1 1   18   17   27 f   38.678   3.4213   15.454   2.5605   14.917   3.2145   16.387   4.2352   37.967   4.2332   39.389   5.3760 -1.422531 6.842638 
1 1 1   18   17   28 o   29.893   4.2635   10.040   2.4302   10.672   3.1039   9.0391   3.9067   31.795   4.8811   27.991   6.9917 3.804026 8.526934 
1 1 1   18   17   29 o   39.609   3.3407   16.560   2.6263   16.306   3.4966   16.889   3.9781   39.388   4.4387   39.829   4.9939 -0.4418678 6.681403 
1 1 1   18   17   30 o   32.035   4.7718   12.039   2.9306   12.472   3.7261   11.337   4.7453   33.729   5.5236   30.341   7.7826 3.388041 9.543565 
1 1 1   18   17   31 o   15.909   5.1390  -1.0906   3.1190   1.1357   6.3045  -1.8121   3.5890   18.904   8.3770   12.914   5.9550 5.989459 10.27793 
1 1 1   18   17   32 o   42.451   4.5053   0.0000   0.0000  ?   ?    19.492   3.8251  ?   ?    42.451   4.5053      ?      ? 
1 1 1   18   18    0 o  289.940   6.6248  846.065   38.155  801.885   51.119  901.641   57.334  281.518   9.1000  298.363   9.6302 0.000000 0.000000 
1 1 1   18   18    1 o  224.985   2.6318  507.596   11.841  502.494   16.621  512.855   16.874  223.839   3.7127  226.131   3.7310 -2.292618 5.263519 
1 1 1   18   18    2 o  124.963   1.9515  155.431   4.8620  142.622   6.5802  170.834   7.2155  119.328   2.7572  130.598   2.7625 -11.26984 3.903006 
1 1 1   18   18    3 o  130.617   2.5864  172.206   6.1365  168.424   11.311  173.784   7.3049  129.515   4.3669  131.719   2.7729 -2.204254 5.172870 
1 1 1   18   18    4 o   84.218   2.4675   72.459   4.0756   58.701   5.9387   84.707   5.6035   76.491   3.8819   91.944   3.0472 -15.45206 4.935054 
1 1 1   18   18    5 o   88.299   2.3755   78.286   4.1853   76.128   6.0803   80.230   5.7697   87.132   3.4891   89.466   3.2245 -2.334259 4.750943 
1 1 1   18   18    6 o  113.479   2.2187  129.122   5.0332  127.309   7.1961  130.859   7.0424  112.694   3.1928  114.264   3.0816 -1.569923 4.437364 
1 1 1   18   18    7 o  237.081   3.4239  555.167   14.843  590.562   27.601  540.768   17.605  242.035   5.7020  232.128   3.7920 9.906693 6.847764 
1 1 1   18   18    8 o   79.115   2.2287   62.738   3.5262   63.743   5.0255   61.763   4.9490   79.739   3.1512   78.491   3.1526 1.247841 4.457454 
1 1 1   18   18    9 o   70.207   2.6150   49.946   3.6061   52.325   4.7429   46.686   5.5516   72.235   3.2830   68.180   4.0713 4.055084 5.230076 
1 1 1   18   18   10 o   74.756   2.4574   56.456   3.6482   51.413   5.3210   60.929   5.0116   71.566   3.7176   77.945   3.2148 -6.378990 4.914794 
1 1 1   18   18   11 o  122.552   2.7671   0.0000   0.0000  ?   ?   150.514   6.7824  ?   ?   122.552   2.7671      ?      ? 
1 1 1   18   18   12 o   97.551   2.7028  103.681   4.8307   69.599   7.7268  125.550   6.1895   83.173   4.6450  111.928   2.7649 -28.75530 5.405658 
1 1 1   18   18   13 o  213.079   2.7281  457.478   11.557  441.511   17.134  470.806   15.654  209.599   4.0874  216.558   3.6142 -6.959122 5.456151 
1 1 1   18   18   14 o   71.805   2.4395   52.965   3.4101   64.969   4.7365   40.047   4.9136   80.487   2.9424   63.123   3.8920 17.36379 4.879091 
1 1 1   18   18   15 o  152.629   2.6701  233.810   8.0167  232.329   10.420  235.959   12.550  152.106   3.4252  153.153   4.0971 -1.046570 5.340234 
1 1 1   18   18   16 o  161.475   2.9838  261.580   9.6362  261.580   9.6362  ?   ?   161.475   2.9838  ?   ?       ?      ? 
1 1 1   18   18   17 o  118.635   2.1497  143.158   5.0315  158.463   6.8375  125.083   7.4307  125.688   2.7200  111.582   3.3297 14.10558 4.299463 
1 1 1   18   18   18 o  236.812   2.9624  565.241   13.883  564.935   18.355  565.651   21.224  236.873   3.8745  236.750   4.4823 0.1224518 5.924781 
1 1 1   18   18   19 o  123.888   1.9686  154.132   4.8757  155.872   6.8196  152.312   6.9736  124.612   2.7363  123.164   2.8310 1.447769 3.937278 
1 1 1   18   18   20 o   71.510   2.1071   49.296   2.9479   41.245   3.7299   62.693   4.8116   64.059   2.9113   78.960   3.0469 -14.90022 4.214150 
1 1 1   18   18   21 o   40.054   3.3379   16.221   2.6518   13.526   3.6218   19.336   3.8934   36.450   4.9682   43.657   4.4590 -7.207081 6.675766 
1 1 1   18   18   22 o   18.687   4.9273   2.6841   2.4954   1.5879   3.3823   3.9938   3.6968   16.763   6.6954   20.611   7.2307 -3.847836 9.854504 
1 1 1   18   18   23 o   43.693   3.0043   19.552   2.6082   21.696   3.6473   17.308   3.7311   46.213   3.9462   41.173   4.5310 5.040401 6.008523 
1 1 1   18   18   24 o   51.465   2.8858   28.663   2.7801   33.897   3.5962   20.890   4.3827   57.877   3.1068   45.052   4.8640 12.82507 5.771503 
1 1 1   18   18   25 o   43.562   2.8121   19.276   2.4383   17.693   3.2595   21.288   3.6742   41.564   3.9210   45.561   4.0322 -3.996387 5.624283 
1 1 1   18   18   26 o   22.607   5.5961   5.4041   3.0078   5.7024   3.6081   4.7245   5.4459   22.720   7.1372   22.495   8.6213 0.2254257 11.19228 
1 1 1   18   18   27 o   60.770   2.3663   37.684   2.7972   37.258   3.5569   38.375   4.5284   60.483   2.9404   61.056   3.7084 -0.5731201 4.732633 
1 1 1   18   18   28 o   29.423   4.4783   9.6112   2.5269   8.5744   3.2782   11.129   3.9666   27.575   6.1062   31.272   6.5526 -3.697147 8.956694 
1 1 1   18   18   29 o   44.367   4.0170   21.551   3.5524   23.687   5.0681   19.487   4.9809   46.698   5.4265   42.036   5.9245 4.661293 8.034068 
1 1 1   18   18   30 o   19.265   5.5292   3.1844   2.9989   3.2689   6.1133   3.1576   3.4414   20.528   8.6679   18.003   6.8668 2.525537 11.05832 
1 1 1   18   18   31 o   20.510   5.4156   4.9520   2.9965   1.9727   5.9073   5.9841   3.4770   18.875   8.2535   22.145   7.0138 -3.269794 10.83113 
1 1 1   18   19    0 o   50.417   4.9263   28.184   4.0624   30.044   4.8775   23.974   7.3398   54.177   4.5639   46.656   8.7318 0.000000 0.000000 
1 1 1   18   19    1 o  198.308   2.7544  394.573   10.922  389.356   15.242  400.079   15.658  196.966   3.8691  199.650   3.9213 -2.683960 5.508769 
1 1 1   18   19    2 o  102.842   2.2097  105.902   4.5408   99.643   6.3183  112.588   6.5304   99.699   3.1687  105.984   3.0808 -6.285156 4.419478 
1 1 1   18   19    3 o   28.993   6.5062   8.0305   3.8055   9.0469   7.7549   7.7080   4.3675   30.787   10.499   27.199   7.6879 3.588219 13.01243 
1 1 1   18   19    4 o   71.062   2.3950   49.530   3.3662   42.349   4.3986   59.681   5.2294   64.982   3.3845   77.142   3.3895 -12.15977 4.789920 
1 1 1   18   19    5 o  163.246   2.4318  266.726   7.9241  275.910   11.646  258.808   10.813  165.847   3.5110  160.645   3.3656 5.201874 4.863567 
1 1 1   18   19    6 o   71.734   2.2217   51.153   3.1737   45.756   4.2765   57.770   4.7350   67.557   3.1651   75.912   3.1187 -8.355728 4.443459 
1 1 1   18   19    7 o   97.231   1.9872   94.550   3.8605   89.719   5.3273   99.891   5.6023   94.621   2.8151   99.841   2.8056 -5.220360 3.974440 
1 1 1   18   19    8 o   34.100   5.5572   14.180   3.6511   5.8415   6.9225   17.393   4.2975   26.649   9.8380   41.551   5.1714 -14.90212 11.11432 
1 1 1   18   19    9 o   59.243   3.0881   35.319   3.6398   35.617   4.9142   34.957   5.4175   59.537   4.1270   58.949   4.5950 0.5880241 6.176262 
1 1 1   18   19   10 o  114.838   2.8075   0.0000   0.0000  ?   ?   132.169   6.4480  ?   ?   114.838   2.8075      ?      ? 
1 1 1   18   19   11 o  106.548   2.7777  121.391   5.3431   95.738   9.3373  133.881   6.5153   97.522   4.7873  115.574   2.8187 -18.05151 5.555426 
1 1 1   18   19   12 o   65.631   3.6827   39.478   4.1576   51.461   8.8902   36.123   4.7036   71.304   6.2341   59.958   3.9224 11.34528 7.365376 
1 1 1   18   19   13 o   85.658   2.1335   73.160   3.6355   69.580   4.8520   77.742   5.4897   83.292   2.9126   88.024   3.1183 -4.731270 4.267005 
1 1 1   18   19   14 o  136.244   2.0533  184.043   5.5629  209.368   8.4110  164.352   7.4166  144.479   2.9108  128.010   2.8969 16.46893 4.106687 
1 1 1   18   19   15 o   70.084   2.4032   50.320   3.2923   60.631   4.5683   39.177   4.7490   77.742   2.9381   62.425   3.8038 15.31713 4.806360 
1 1 1   18   19   16 o   49.280   4.5596   29.091   3.4206   32.861   3.9705   18.239   6.7369   57.177   3.4721   41.382   8.4324 15.79511 9.119210 
1 1 1   18   19   17 o  134.419   2.2981  179.949   6.1476  198.223   9.2746  165.628   8.2104  140.442   3.3020  128.397   3.1973 12.04495 4.596259 
1 1 1   18   19   18 o   68.450   2.3916   47.504   3.2233   49.533   4.2570   44.777   4.9344   70.216   3.0314   66.684   3.6999 3.531944 4.783099 
1 1 1   18   19   19 o   41.602   3.8393   18.965   2.8898   24.426   3.8895   12.236   4.3177   49.195   3.9531   34.008   6.5829 15.18694 7.678668 
1 1 1   18   19   20 o   31.259   4.5814   11.615   2.7349   15.015   3.4457   5.8261   4.4959   38.468   4.4787   24.049   7.9937 14.41865 9.162852 
1 1 1   18   19   21 o   79.863   2.0026   64.436   3.1792   66.945   4.3181   61.467   4.6981   81.599   2.6460   78.127   3.0067 3.471130 4.005146 
1 1 1   18   19   22 o   23.981   5.0679   6.1683   2.8527   2.3517   4.4012   8.9335   3.7462   19.236   7.6519   28.726   6.6471 -9.489727 10.13587 
1 1 1   18   19   23 o   34.466   3.8773   12.668   2.5576   14.590   3.5092   10.491   3.7354   37.723   4.6512   31.209   6.2048 6.513971 7.754611 
1 1 1   18   19   24 o   35.742   3.8121   14.392   2.4654   19.168   3.3528   8.7707   3.6377   43.292   3.8724   28.192   6.5675 15.09991 7.624160 
1 1 1   18   19   25 o   60.735   2.5641   38.329   2.9143   39.539   3.5787   35.947   5.0211   62.435   2.8659   59.034   4.2527 3.401405 5.128265 
1 1 1   18   19   26 o   25.263   5.6365   6.7209   2.9461   5.8017   3.4815   9.0396   5.5295   22.795   6.9810   27.731   8.8513 -4.935596 11.27295 
1 1 1   18   19   27 o   50.951   2.6810   26.975   2.6500   27.351   3.3793   26.374   4.2703   51.633   3.2725   50.269   4.2475 1.364082 5.361908 
1 1 1   18   19   28 o   59.640   2.5480   37.022   3.0130   38.658   4.0654   35.029   4.4880   61.265   3.3179   58.016   3.8679 3.248230 5.095988 
1 1 1   18   19   29 o   37.367   3.8508   13.555   2.5878   19.677   5.2099   11.550   2.9816   41.820   6.2290   32.915   4.5293 8.905087 7.701587 
1 1 1   18   19   30 o   32.129   5.5217   11.168   3.0825   17.566   6.5097   9.3186   3.4998   36.212   9.0132   28.046   6.3811 8.165220 11.04336 
1 1 1   18   19   31 o   25.957   6.6254   0.0000   0.0000  ?   ?    8.2594   3.4517  ?   ?    25.957   6.6254      ?      ? 
1 1 1   18   20    0 o   42.173   6.2532   21.750   3.8631   23.507   4.5284   17.052   7.4036   47.692   4.8374   36.655   11.533 0.000000 0.000000 
1 1 1   18   20    1 o   86.758   2.4242   75.264   4.1644   73.887   5.4908   77.129   6.3895   85.844   3.1981   87.673   3.6440 -1.828278 4.848355 
1 1 1   18   20    2 o   93.558   2.3481   88.115   4.3555   90.540   5.8360   85.066   6.5438   95.036   3.0704   92.079   3.5534 2.956383 4.696164 
1 1 1   18   20    3 o  122.017   2.4528  150.702   5.9269  129.316   8.5121  170.828   8.2575  113.506   3.7496  130.528   3.1631 -17.02261 4.905599 
1 1 1   18   20    4 o   32.576   4.1193   10.009   2.5301   5.3944   3.1762   18.021   4.1855   22.840   6.5887   42.311   4.9461 -19.47079 8.238567 
1 1 1   18   20    5 o   86.801   2.7009   79.453   4.3957   63.160   7.1750   89.242   5.5616   79.247   4.5270   94.354   2.9472 -15.10696 5.401832 
1 1 1   18   20    6 o  145.774   2.0315  212.276   5.9115  201.516   8.0612  224.792   8.6948  141.795   2.8426  149.753   2.9030 -7.957932 4.062985 
1 1 1   18   20    7 o  106.624   2.0897  114.207   4.4450  109.659   6.4367  118.354   6.1458  104.579   3.0774  108.669   2.8278 -4.089851 4.179322 
1 1 1   18   20    8 o  140.458   2.4489  193.151   6.4575  211.755   11.519  184.627   7.7979  145.197   3.9669  135.720   2.8728 9.477066 4.897839 
1 1 1   18   20    9 o   78.999   2.5981   62.908   4.0879   67.756   5.6926   57.746   5.8741   82.171   3.4639   75.826   3.8734 6.345039 5.196285 
1 1 1   18   20   10 o   80.792   2.6869   68.748   4.1307   51.503   6.3653   81.293   5.4291   71.548   4.4483   90.037   3.0150 -18.48862 5.373724 
1 1 1   18   20   11 o   79.708   2.2122   63.706   3.5245   62.746   4.8857   64.747   5.0894   79.086   3.0889   80.330   3.1678 -1.244438 4.424476 
1 1 1   18   20   12 o  175.086   2.9986  306.223   9.3418  313.551   18.009  303.525   10.927  176.257   5.1087  173.915   3.1414 2.342789 5.997299 
1 1 1   18   20   13 f   51.367   6.5137   33.887   4.4920   19.293   11.133   36.724   4.9094   42.309   12.378   60.425   4.0624 -18.11570 13.02739 
1 1 1   18   20   14 o   88.160   2.4635   77.813   4.2681   79.538   6.7229   76.649   5.5241   88.939   3.7795   87.381   3.1609 1.558472 4.927062 
1 1 1   18   20   15 o  114.380   2.1721  125.856   4.7681  113.262   5.8477  150.840   8.2363  106.247   2.7519  122.512   3.3614 -16.26443 4.344233 
1 1 1   18   20   16 o  120.311   2.1679  138.619   4.9308  126.151   5.9489  165.985   8.8134  112.135   2.6526  128.487   3.4297 -16.35156 4.335773 
1 1 1   18   20   17 o   96.624   3.0281   98.633   4.7977  102.255   5.4679   86.519   10.001  100.930   2.7088   92.318   5.4167 8.611389 6.056221 
1 1 1   18   20   18 o  107.034   1.9937  115.375   4.2498  118.286   5.7933  111.983   6.2532  108.526   2.6691  105.543   2.9624 2.983459 3.987480 
1 1 1   18   20   19 o  120.870   1.9405  146.968   4.6874  148.855   6.5293  144.962   6.7333  121.686   2.6828  120.055   2.8043 1.630920 3.880924 
1 1 1   18   20   20 o   85.732   2.0273   73.968   3.4758   75.015   4.9179   72.922   4.9133   86.342   2.8479   85.122   2.8860 1.220367 4.054577 
1 1 1   18   20   21 o  120.380   1.9045  145.950   4.5825  152.654   6.5151  139.386   6.4467  123.131   2.6456  117.629   2.7403 5.502068 3.808994 
1 1 1   18   20   22 o   71.022   2.1866   50.990   3.1059   51.258   4.3955   50.721   4.3892   71.210   3.0863   70.833   3.0983 0.3769302 4.373155 
1 1 1   18   20   23 o   78.202   2.2543   61.461   3.4729   65.513   5.4713   58.727   4.4944   80.257   3.4086   76.147   2.9511 4.109436 4.508648 
1 1 1   18   20   24 o   58.977   2.4913   36.015   2.8254   37.542   3.5850   33.511   4.5904   60.831   2.9466   57.122   4.0180 3.709015 4.982685 
1 1 1   18   20   25 o   42.076   3.1698   18.665   2.5603   19.463   3.2456   17.352   4.1660   43.528   3.7282   40.624   5.1275 2.904587 6.339605 
1 1 1   18   20   26 o   33.285   3.8488   11.847   2.4589   15.339   3.6858   9.0467   3.3008   38.126   4.8337   28.443   5.9906 9.682608 7.697505 
1 1 1   18   20   27 o   54.984   2.8320   30.869   2.9081   33.262   5.2017   29.781   3.5074   56.132   4.6335   53.836   3.2574 2.296028 5.663906 
1 1 1   18   20   28 o   42.700   3.7576   20.226   2.8546   18.824   5.2887   20.803   3.3910   40.786   6.4834   44.613   3.8005 -3.826427 7.515186 
1 1 1   18   20   29 o   36.918   4.6574   16.353   3.0518   14.092   5.3768   17.427   3.7068   33.492   8.1033   40.344   4.5939 -6.852524 9.314870 
1 1 1   18   20   30 o   20.136   5.8689   3.9014   3.7167   4.2045   6.1970   3.7311   4.6448   20.876   8.7666   19.396   7.8052 1.480120 11.73776 
1 1 1   18   21    1 o  107.088   2.4661  114.813   5.2758  108.767   7.2665  121.553   7.6723  104.113   3.4897  110.063   3.4854 -5.950111 4.932156 
1 1 1   18   21    2 o   71.879   2.3126   52.024   3.3114   47.962   4.7621   55.827   4.6077   69.140   3.4438   74.618   3.0875 -5.477745 4.625240 
1 1 1   18   21    3 o   74.238   2.3226   55.342   3.4433   51.884   4.8750   58.784   4.8640   71.915   3.3895   76.562   3.1765 -4.647507 4.645280 
1 1 1   18   21    4 o   84.349   3.1611   74.747   4.6392   64.945   8.8633   78.446   5.4445   80.246   5.5226   88.452   3.0777 -8.206284 6.322267 
1 1 1   18   21    5 o   73.569   2.3600   54.276   3.4667   53.990   4.7607   54.600   5.0580   73.369   3.2443   73.769   3.4283 -0.4003143 4.720041 
1 1 1   18   21    6 o   66.712   2.5797   44.446   3.4077   43.131   4.4834   46.245   5.2439   65.565   3.4190   67.859   3.8639 -2.294205 5.159388 
1 1 1   18   21    7 o  128.620   3.1295  165.467   8.0280  180.787   11.882  152.602   10.889  134.066   4.4315  123.175   4.4202 10.89137 6.259092 
1 1 1   18   21    8 o   88.906   2.9135   85.702   4.7014   62.634   7.9219   98.245   5.8412   78.829   5.0248   98.983   2.9506 -20.15404 5.827044 
1 1 1   18   21    9 o  110.021   2.7235  124.315   5.8615  101.329   8.6535  143.802   7.9677  100.348   4.3117  119.694   3.3284 -19.34575 5.446926 
1 1 1   18   21   10 o  117.651   2.1257  139.111   4.9837  124.891   7.0190  153.570   7.0774  111.559   3.1459  123.744   2.8597 -12.18512 4.251390 
1 1 1   18   21   11 o   82.120   2.1890   67.583   3.5867   66.526   4.8894   68.815   5.2775   81.434   3.0021   82.806   3.1866 -1.372353 4.378018 
1 1 1   18   21   12 o  115.691   2.5745  130.722   5.4935  144.242   10.144  125.111   6.5348  119.705   4.2369  111.677   2.9258 8.028336 5.148968 
1 1 1   18   21   13 o   72.003   2.3427   51.775   3.3507   49.622   4.4484   54.599   5.0943   70.297   3.1640   73.709   3.4557 -3.411453 4.685372 
1 1 1   18   21   14 o  103.545   2.1367  108.372   4.3954   98.119   6.3798  117.637   6.0642   98.822   3.2279  108.268   2.8005 -9.446404 4.273487 
1 1 1   18   21   15 o  111.290   2.3969  123.128   5.2959  146.180   7.9348  104.610   7.1117  120.595   3.2898  101.985   3.4867 18.61018 4.793727 
1 1 1   18   21   16 o   62.335   2.7467   40.312   3.2531   43.365   4.1072   35.172   5.3290   65.682   3.1266   58.988   4.5170 6.693722 5.493490 
1 1 1   18   21   17 o   61.678   2.9262   39.785   3.4017   43.044   4.2681   34.110   5.6321   65.387   3.2638   57.969   4.8578 7.417580 5.852405 
1 1 1   18   21   18 o   40.323   3.7404   16.527   2.9473   16.287   3.7743   16.900   4.7180   40.034   4.7139   40.612   5.8086 -0.5780067 7.480704 
1 1 1   18   21   19 o   22.136   4.9725   4.7836   2.7290   7.6847   3.6719   1.2036   4.0790   26.732   6.8396   17.539   7.2196 9.192657 9.945031 
1 1 1   18   21   20 o   67.264   2.4307   45.422   3.2485   48.715   4.9447   42.922   4.3087   69.364   3.5643   65.165   3.3060 4.198822 4.861476 
1 1 1   18   21   21 o   59.900   2.5808   36.294   3.0694   37.448   4.6587   35.409   4.0802   60.692   3.8380   59.108   3.4514 1.583153 5.161664 
1 1 1   18   21   22 o   38.291   3.4348   15.125   2.6241   13.733   3.6230   16.660   3.8057   36.411   4.9752   40.170   4.7370 -3.759201 6.869587 
1 1 1   18   21   23 o   35.610   3.1493   12.595   2.1713   8.8853   2.8101   18.090   3.4203   29.258   4.8023   41.962   4.0755 -12.70435 6.298530 
1 1 1   18   21   24 o   47.276   2.9037   23.804   2.6097   25.912   3.3179   20.384   4.2262   50.375   3.2932   44.176   4.7833 6.198662 5.807308 
1 1 1   18   21   25 o   58.790   3.0397   36.309   3.0397   36.592   3.4964   35.434   6.1516   59.909   2.9181   57.672   5.3333 2.236423 6.079425 
1 1 1   18   21   26 o   25.670   4.9908   7.7603   2.6051   7.0225   4.3171   8.1827   3.2669   24.472   7.8219   26.869   6.2008 -2.396183 9.981590 
1 1 1   18   21   27 f   23.149   5.2887   6.0818   2.6017   6.9804   4.9197   5.7330   3.0653   24.065   8.3509   22.234   6.4918 1.831209 10.57741 
1 1 1   18   21   28 o   32.763   5.1185   11.618   2.7754   15.047   6.1913   10.755   3.1048   33.946   8.9795   31.580   4.9157 2.365353 10.23692 
1 1 1   18   21   29 f   18.782   5.3210   2.7893   2.8141   5.7993   5.2252   1.5596   3.3398   21.979   8.4387   15.585   6.4838 6.393480 10.64193 
1 1 1   18   22    0 o  116.269   4.2351  152.808   8.2471  172.176   9.8008  105.831   15.264  130.921   3.7498  101.616   7.5950 0.000000 0.000000 
1 1 1   18   22    1 o  112.484   2.0734  126.122   4.6235  121.689   6.0992  132.110   7.0891  110.189   2.7676  114.779   3.0882 -4.589279 4.146874 
1 1 1   18   22    2 o   19.710   5.1522   3.0333   2.7147   3.9437   3.8649   2.1467   3.8139   20.990   7.3903   18.429   7.1808 2.561310 10.30438 
1 1 1   18   22    3 o   58.248   2.6546   34.153   3.0665   28.684   4.2802   39.919   4.3953   53.429   4.0055   63.067   3.4847 -9.637947 5.309157 
1 1 1   18   22    4 o   92.120   2.9623   88.998   4.7836   77.537   9.0420   93.452   5.6370   87.696   5.1553   96.543   2.9194 -8.847366 5.924550 
1 1 1   18   22    5 o  132.810   2.2776  176.270   6.0329  168.079   8.1693  186.097   8.9474  129.439   3.1557  136.182   3.2851 -6.743225 4.555211 
1 1 1   18   22    6 o   96.136   2.0182   91.456   3.8549   80.941   5.1212  105.203   5.8557   89.845   2.8500  102.428   2.8584 -12.58354 4.036498 
1 1 1   18   22    7 o   70.812   2.4791   50.278   3.5047   54.699   5.0594   46.199   4.8596   73.807   3.4274   67.817   3.5828 5.989723 4.958206 
1 1 1   18   22    8 o  110.257   2.3672  125.065   5.0910  101.998   7.5960  143.878   6.8598  100.740   3.7701  119.775   2.8636 -19.03497 4.734362 
1 1 1   18   22    9 o  105.669   2.2037  112.668   4.6197  117.892   6.2419  106.340   6.8696  108.420   2.8786  102.919   3.3374 5.500687 4.407309 
1 1 1   18   22   10 o   29.008   5.1209   9.1414   2.9671   10.505   3.8556   7.1604   4.6464   31.644   6.3158   26.372   8.0625 5.271769 10.24173 
1 1 1   18   22   11 o  110.704   2.4861  122.640   5.4872  129.653   8.1604  116.852   7.4135  113.568   3.5928  107.840   3.4373 5.728340 4.972187 
1 1 1   18   22   12 o   64.847   3.2463   42.450   4.2099   41.922   5.9649   42.975   5.9426   64.440   4.6283   65.254   4.5534 -0.8146820 6.492693 
1 1 1   18   22   13 o  108.678   2.6076   90.591   4.8741  186.443   10.868   66.458   5.4533  136.045   3.9942   81.311   3.3533 54.73402 5.215229 
1 1 1   18   22   14 o   78.943   2.6352   61.612   3.8094   59.978   4.5228   65.601   7.0666   77.280   2.9262   80.607   4.3834 -3.327133 5.270367 
1 1 1   18   22   15 o   86.523   2.4148   75.341   4.1785   74.758   5.8746   75.937   5.9447   86.186   3.4081   86.861   3.4219 -0.6749725 4.829561 
1 1 1   18   22   16 o   74.423   2.2580   56.667   3.3007   62.130   4.4173   49.761   4.9667   78.608   2.8097   70.238   3.5356 8.369614 4.516034 
1 1 1   18   22   17 o   53.065   2.6990   28.817   2.8095   30.643   3.7057   26.349   4.3086   55.130   3.3608   51.001   4.2240 4.128704 5.397938 
1 1 1   18   22   18 o   60.588   2.4137   36.739   2.8858   35.220   3.7523   38.939   4.5149   59.106   3.1742   62.070   3.6369 -2.964233 4.827310 
1 1 1   18   22   19 o   70.090   2.2435   47.423   3.0177   42.401   3.6986   57.425   5.2192   64.852   2.8515   75.328   3.4643 -10.47581 4.486983 
1 1 1   18   22   20 o   45.651   2.8782   21.428   2.5788   22.372   3.3853   20.122   3.9807   46.951   3.6051   44.350   4.4878 2.601349 5.756476 
1 1 1   18   22   21 o   50.045   2.5878   25.298   2.5643   23.972   3.3614   27.144   3.9660   48.541   3.4625   51.549   3.8468 -3.008503 5.175553 
1 1 1   18   22   22 o   15.785   4.4985   0.5761   2.3056  -1.5802   3.0504   3.4496   3.5213   12.357   5.6211   19.213   7.0248 -6.855842 8.996914 
1 1 1   18   22   23 o   35.895   4.3387   14.146   2.6924   14.320   3.1741   13.699   5.0839   37.192   4.2672   34.598   7.5558 2.594082 8.677494 
1 1 1   18   22   24 o   31.468   4.9218   11.321   2.9973   11.234   4.5446   11.388   3.9875   31.119   7.4002   31.818   6.4910 -0.6988983 9.843529 
1 1 1   18   22   25 o   16.394   4.9508   0.8180   2.8909  -2.1502   5.1083   2.2166   3.5065   15.666   7.1746   17.121   6.8239 -1.454816 9.901519 
1 1 1   18   22   26 o   20.498   5.0783   4.8259   2.6615   0.6565   5.4447   6.1350   3.0508   17.962   7.8883   23.034   6.3979 -5.072226 10.15666 
1 1 1   18   22   27 o   19.321   5.2175   3.8450   2.6960   2.3031   5.2633   4.3935   3.1391   18.912   8.0170   19.730   6.6795 -0.8177834 10.43495 
1 1 1   18   22   28 o   22.191   5.5086   6.3209   2.7333  -1.7617   9.5024   7.0500   2.8539   19.837   9.3157   24.545   5.8817 -4.708067 11.01712 
1 1 1   18   22   29 o   25.583   6.7848   9.8891   4.8680   5.6106   9.5855   11.376   5.6509   22.834   10.210   28.331   8.9383 -5.497284 13.56957 
1 1 1   18   23    0 o  134.651   3.9386  190.875   9.2666  200.270   10.933  166.900   17.464  141.174   3.8785  128.129   6.8563 0.000000 0.000000 
1 1 1   18   23    1 o   76.957   2.2395   59.389   3.4349   58.947   4.6591   59.916   5.0839   76.654   3.0391   77.260   3.2901 -0.6063690 4.478914 
1 1 1   18   23    2 o   56.649   2.6282   32.244   2.9775   31.793   4.1908   32.704   4.2311   56.248   3.7253   57.050   3.7082 -0.8017197 5.256304 
1 1 1   18   23    3 o   52.411   2.7583   27.612   2.8905   26.731   4.0602   28.518   4.1159   51.561   3.9374   53.261   3.8639 -1.700794 5.516566 
1 1 1   18   23    4 o   28.340   6.1604   6.9638   3.4486   11.789   6.9337   5.3780   3.9752   33.424   9.7651   23.256   7.5131 10.16754 12.32087 
1 1 1   18   23    5 o   81.691   2.9794   73.629   4.4188   45.576   6.9339   92.813   5.7340   67.193   5.1597   96.188   2.9806 -28.99431 5.958708 
1 1 1   18   23    6 o  116.172   2.3395  133.002   5.3773  110.011   7.1166  163.595   8.2092  104.673   3.3995  127.671   3.2150 -22.99860 4.678939 
1 1 1   18   23    7 o   41.473   3.7215   17.938   2.9826   21.790   4.0646   13.443   4.3901   46.520   4.3687   36.427   6.0259 10.09315 7.442956 
1 1 1   18   23    8 o  111.732   2.1286  125.393   4.7252  124.227   7.0843  126.327   6.3420  111.241   3.1842  112.224   2.8256 -0.9827499 4.257154 
1 1 1   18   23    9 o  111.100   2.2694  122.852   5.0175  112.962   6.7009  135.473   7.5699  106.063   3.1589  116.136   3.2591 -10.07249 4.538743 
1 1 1   18   23   10 o   90.559   2.1450   82.782   3.8554   94.268   5.4438   71.225   5.4608   96.920   2.8084   84.197   3.2429 12.72383 4.289930 
1 1 1   18   23   11 o  108.119   2.1771  116.510   4.6543  123.158   7.2244  111.794   6.0856  110.706   3.2628  105.531   2.8833 5.175034 4.354273 
1 1 1   18   23   12 o   43.228   4.0572   18.918   3.4864   19.604   5.2653   18.382   4.6523   43.892   5.9981   42.564   5.4651 1.327972 8.114429 
1 1 1   18   23   13 o   86.046   2.2523   72.388   3.7427   67.080   4.6466   82.192   6.3155   81.726   2.8427   90.366   3.4944 -8.639687 4.504645 
1 1 1   18   23   14 o   45.402   3.7544   23.301   2.9666   30.724   3.9238   13.396   4.5324   55.214   3.5533   35.590   6.6149 19.62423 7.508810 
1 1 1   18   23   15 o   32.582   4.5669   11.612   2.8226   13.178   3.6281   9.2096   4.4926   35.969   5.0433   29.195   7.6153 6.774088 9.133833 
1 1 1   18   23   16 o   30.305   5.2127   9.9190   3.1331   9.4731   4.4382   10.362   4.4237   29.607   7.4866   31.004   7.2553 -1.396826 10.42535 
1 1 1   18   23   17 o   81.390   2.4858   66.638   4.0356   62.713   5.4682   71.333   5.9804   78.781   3.4705   83.999   3.5598 -5.217720 4.971584 
1 1 1   18   23   18 o   17.434   4.7931   1.6427   2.6644   4.0897   3.2612  -3.2697   4.6207   20.245   6.8082   14.624   6.7485 5.621349 9.586107 
1 1 1   18   23   19 o   18.355   5.2286   1.8651   2.8992   1.2538   3.7431   2.7819   4.5838   16.839   6.9210   19.872   7.8391 -3.032598 10.45714 
1 1 1   18   23   20 o   27.625   4.6157   8.0156   2.4387   6.8565   3.0357   10.125   4.0950   25.024   6.1102   30.226   6.9199 -5.201778 9.231483 
1 1 1   18   23   21 o   37.633   3.5447   15.814   2.4033   18.462   3.0796   11.689   3.8433   42.510   3.6222   32.755   6.0943 9.754189 7.089492 
1 1 1   18   23   22 o   37.851   3.2612   15.391   2.3597   17.009   3.0392   12.935   3.7442   40.695   3.7341   35.007   5.3478 5.688263 6.522434 
1 1 1   18   23   23 o   33.463   4.3377   12.077   2.7173   13.128   4.5995   11.513   3.3678   33.938   7.0148   32.988   5.1046 0.9495811 8.675492 
1 1 1   18   23   24 o   75.046   2.2468   54.985   3.1602   65.677   5.7413   50.338   3.7852   79.772   3.5986   70.321   2.6914 9.450531 4.493681 
1 1 1   18   23   25 o   31.124   4.9265   10.173   2.8793   15.989   5.1115   7.4698   3.4847   36.973   7.1682   25.274   6.7602 11.69998 9.853065 
1 1 1   18   23   26 o   40.641   3.7203   15.329   2.6320   24.079   5.6581   12.913   2.9732   46.356   6.1028   34.926   4.2565 11.43029 7.440560 
1 1 1   18   23   27 f   17.721   5.3954   1.7018   3.4383   1.5836   5.2718   1.7893   4.5357   18.038   7.8422   17.404   7.4122 0.6348400 10.79078 
1 1 1   18   23   28 o   22.486   5.8102   6.3867   3.4607   4.9083   5.0819   7.6651   4.7259   20.796   8.2381   24.176   8.1957 -3.379887 11.62050 
1 1 1   18   24    0 o  140.080   3.8561  189.795   8.9293  183.550   10.045  213.324   19.497  135.160   3.7221  145.000   6.7546 0.000000 0.000000 
1 1 1   18   24    1 f   72.866   2.3765   53.219   3.4550   52.064   4.7038   54.573   5.0914   72.017   3.2657   73.715   3.4534 -1.697716 4.753006 
1 1 1   18   24    2 o   81.638   2.1461   66.945   3.5001   64.489   5.0053   69.294   4.8962   80.163   3.1220   83.112   2.9455 -2.949028 4.292182 
1 1 1   18   24    3 o  123.159   2.1068  152.549   5.1767  144.334   7.4468  160.232   7.2012  119.925   3.1048  126.393   2.8488 -6.467690 4.213685 
1 1 1   18   24    4 o   95.122   2.1028   88.920   3.9507   72.335   5.2114  111.330   6.0579   84.897   3.0693  105.346   2.8752 -20.44920 4.205621 
1 1 1   18   24    5 o   47.379   3.1433   22.671   2.9638   19.946   4.1639   25.469   4.2196   44.467   4.6821   50.290   4.1952 -5.823578 6.286631 
1 1 1   18   24    6 o   27.149   4.9903   7.8588   2.7524   8.9752   3.7682   6.5820   4.0298   29.127   6.6175   25.172   7.4714 3.954208 9.980678 
1 1 1   18   24    7 o   66.283   2.3463   43.676   3.0931   38.473   4.1449   50.215   4.6467   61.873   3.3495   70.693   3.2865 -8.820332 4.692615 
1 1 1   18   24    8 o  112.996   2.2733  130.594   5.0072  116.441   7.7626  140.678   6.5527  107.590   3.6075  118.402   2.7671 -10.81199 4.546567 
1 1 1   18   24    9 o   41.450   3.4471   17.302   2.8518   16.237   3.8869   18.544   4.1970   40.077   4.8493   42.824   4.9003 -2.747368 6.894142 
1 1 1   18   24   10 o   91.222   2.3810   83.492   4.3260   94.616   6.2747   73.415   5.9723   97.019   3.2338   85.424   3.4957 11.59566 4.762042 
1 1 1   18   24   11 o   95.443   2.0473   89.899   3.8718   76.121   5.1205  108.293   5.9163   87.047   2.9412  103.840   2.8488 -16.79273 4.094675 
1 1 1   18   24   12 o   32.680   5.1181   11.207   3.4138   6.3673   4.7024   16.600   4.9638   25.069   8.1753   40.290   6.1600 -15.22113 10.23627 
1 1 1   18   24   13 o   51.647   3.0789   29.347   2.9122   37.541   3.8360   18.199   4.4742   61.056   3.1414   42.239   5.2963 18.81686 6.157887 
1 1 1   18   24   14 f   59.126   2.6653   34.403   3.0138   32.355   3.7024   38.425   5.1884   56.662   3.2671   61.591   4.2120 -4.929073 5.330538 
1 1 1   18   24   15 o   18.610   4.9846   2.0797   2.5615   0.5128   3.2507   4.6467   4.1606   15.177   6.3603   22.043   7.6768 -6.865782 9.969241 
1 1 1   18   24   16 o   65.975   2.2997   45.097   2.9459   50.335   3.8848   38.008   4.5189   70.694   2.7476   61.255   3.6886 9.438408 4.599464 
1 1 1   18   24   17 o   47.746   2.8191   22.250   2.6238   19.250   3.2903   27.490   4.3482   43.545   3.7780   51.947   4.1852 -8.402740 5.638192 
1 1 1   18   24   18 o   41.052   3.0893   16.323   2.4645   13.277   3.0779   21.764   4.1138   36.026   4.2718   46.078   4.4639 -10.05201 6.178573 
1 1 1   18   24   19 o   40.723   3.3904   17.208   2.7528   17.853   3.7973   16.493   3.9964   41.595   4.5647   39.852   5.0142 1.742935 6.780717 
1 1 1   18   24   20 o   43.921   2.8624   19.432   2.4522   18.153   3.0989   21.575   4.0110   42.129   3.6778   45.713   4.3871 -3.584175 5.724747 
1 1 1   18   24   21 o   52.008   3.0913   28.509   2.7408   27.127   5.4973   28.966   3.1618   50.651   5.4266   53.366   2.9624 -2.714405 6.182511 
1 1 1   18   24   22 o   32.981   4.2388   11.813   2.5411   12.254   4.5173   11.608   3.0735   32.680   7.1097   33.281   4.6176 -0.6003532 8.477575 
1 1 1   18   24   23 o   23.917   5.2513   6.4637   2.6819   7.2798   4.5280   6.0227   3.3287   24.883   8.0165   22.951   6.7853 1.932346 10.50260 
1 1 1   18   24   24 o   23.148   5.4200   5.8863   3.1933   9.5368   4.4988   2.1797   4.5333   28.059   7.7607   18.236   7.5681 9.823517 10.83996 
1 1 1   18   24   25 o   21.396   6.4633   3.5278   3.9037   4.6099   9.7582   3.3217   4.2594   23.812   10.504   18.980   7.5347 4.831579 12.92653 
1 1 1   18   24   26 o   55.940   5.2101   34.337   5.8290   34.337   5.8290  ?   ?    55.940   5.2101  ?   ?       ?      ? 
1 1 1   18   24   27 o   22.826   5.9467   6.1836   3.8765   9.9183   5.3468   2.0450   5.6285   27.041   8.7112   18.611   8.0974 8.429955 11.89340 
1 1 1   18   25    0 o  110.441   2.9438  119.324   6.0650  113.144   7.2929  133.182   10.921  106.062   3.4460  114.820   4.7737 0.000000 0.000000 
1 1 1   18   25    1 o   77.250   2.1681   59.363   3.3294   55.059   4.4215   64.999   5.0598   74.054   2.9853   80.445   3.1449 -6.390465 4.336190 
1 1 1   18   25    2 o   47.623   2.9826   22.912   2.8340   21.857   4.0889   23.887   3.9316   46.551   4.3918   48.696   4.0369 -2.145599 5.965287 
1 1 1   18   25    3 f   79.271   2.3020   63.088   3.6474   61.705   5.0534   64.593   5.2699   78.369   3.2241   80.174   3.2865 -1.805344 4.603938 
1 1 1   18   25    4 o   55.766   2.5847   31.223   2.8759   28.306   3.9779   34.418   4.1625   53.034   3.7503   58.498   3.5578 -5.464302 5.169444 
1 1 1   18   25    5 o   78.765   3.1674   62.617   4.9869   59.955   7.0238   65.323   7.0815   77.064   4.5572   80.465   4.4004 -3.401863 6.334889 
1 1 1   18   25    6 o   83.265   2.6709   72.010   4.2081   77.618   5.2926   62.372   6.9388   87.914   3.0101   78.616   4.4131 9.297256 5.341880 
1 1 1   18   25    7 o   64.410   2.2425   40.875   2.8536   46.992   4.4835   36.710   3.6997   68.370   3.2789   60.449   3.0601 7.920258 4.485024 
1 1 1   18   25    8 o   83.130   2.2671   69.481   3.7672   69.315   5.4138   69.636   5.2456   83.026   3.2603   83.233   3.1511 -0.2066574 4.534221 
1 1 1   18   25    9 o  129.085   2.7745  166.275   6.8182  162.405   8.3927  173.786   11.693  127.057   3.3027  131.112   4.4592 -4.054924 5.549047 
1 1 1   18   25   10 o   32.303   4.1835   11.337   2.5673   16.992   3.6566   5.8385   3.6055   40.969   4.4626   23.638   7.0776 17.33100 8.367081 
1 1 1   18   25   11 o   82.645   2.8764   67.968   4.4966   65.689   5.4850   72.641   7.8523   80.714   3.3978   84.576   4.6422 -3.862022 5.752821 
1 1 1   18   25   12 o   79.759   2.9315   65.625   4.4769   69.057   5.6636   59.908   7.3092   82.748   3.4222   76.769   4.7605 5.978767 5.862907 
1 1 1   18   25   13 o   54.463   2.6843   29.488   2.8503   27.878   3.6042   32.177   4.6569   52.565   3.4283   56.360   4.1314 -3.795101 5.368587 
1 1 1   18   25   14 o   61.435   2.4541   39.401   2.9110   45.161   3.8494   31.707   4.4490   66.956   2.8746   55.915   3.9783 11.04025 4.908199 
1 1 1   18   25   15 o   58.963   2.5074   36.493   2.8429   41.992   3.7442   29.006   4.3685   64.524   2.9014   53.403   4.0902 11.12124 5.014737 
1 1 1   18   25   16 o   29.589   4.3133   10.179   2.5964   15.528   3.5109   3.7227   3.8573   38.959   4.5059   20.220   7.3562 18.73906 8.626579 
1 1 1   18   25   17 o   46.770   2.7971   22.355   2.5504   22.385   3.2652   22.308   4.0842   46.922   3.4794   46.618   4.3805 0.3043556 5.594145 
1 1 1   18   25   18 o   54.615   2.3849   29.779   2.5401   27.881   3.2090   32.963   4.1564   52.415   3.0612   56.814   3.6579 -4.399879 4.769823 
1 1 1   18   25   19 o   43.218   4.4124   15.708   2.6439   26.835   7.8406   14.280   2.8083   49.110   7.9827   37.325   3.7620 11.78436 8.824715 
1 1 1   18   25   20 o   58.379   2.5042   35.027   2.6307   34.654   4.9230   35.177   3.1124   57.849   4.2551   58.908   2.6417 -1.058674 5.008422 
1 1 1   18   25   21 o   29.841   5.6212   10.543   3.4151   11.369   4.9412   9.7876   4.7253   30.961   7.9417   28.721   7.9576 2.240210 11.24249 
1 1 1   18   25   22 o   33.164   5.2129   12.851   3.3660   12.724   4.6482   12.990   4.8809   33.075   7.2261   33.253   7.5152 -0.1781654 10.42573 
1 1 1   18   25   23 o   34.584   5.7131   15.203   3.8426   16.870   4.7126   11.894   6.6376   39.102   6.0261   30.066   9.7079 9.035437 11.42616 
1 1 1   18   25   24 o   21.809   6.2955   4.6956   4.2396   4.8653   5.2809   4.3880   7.1108   21.458   8.4302   22.160   9.3522 -0.7014713 12.59098 
1 1 1   18   25   25 o   20.433   6.4763   0.6718   4.1153   8.4409   9.9820  -0.9191   4.5170   25.708   10.974   15.159   6.8808 10.54870 12.95267 
1 1 1   18   25   26 o   20.773   5.4247   4.7121   3.3415   0.0696   5.2231   7.9289   4.3477   16.697   7.4993   24.850   7.8402 -8.153084 10.84931 
1 1 1   18   26    0 o   45.882   7.0919   32.619   4.5645   40.273   5.3708   12.712   8.6615   62.879   4.3118   28.885   13.513 0.000000 0.000000 
1 1 1   18   26    1 o   81.888   2.1133   67.496   3.4472   60.297   4.8566   74.804   4.8936   77.461   3.1349   86.316   2.8347 -8.855354 4.226508 
1 1 1   18   26    2 o   32.190   4.2891   10.820   2.6896   12.315   3.7681   9.2669   3.8401   34.835   5.4085   29.544   6.6583 5.290808 8.578148 
1 1 1   18   26    3 o   63.178   2.4083   40.202   3.0392   38.522   4.3414   41.817   4.2559   61.870   3.5085   64.486   3.2999 -2.615543 4.816524 
1 1 1   18   26    4 o   60.103   3.2549   34.943   3.5342   32.995   4.1320   40.253   6.8220   57.246   3.6090   62.960   5.4177 -5.714619 6.509734 
1 1 1   18   26    5 o   18.447   5.3900   1.5198   2.9738  -2.0271   6.3192   2.5288   3.3703   18.751   8.3394   18.143   6.8311 0.6079693 10.78004 
1 1 1   18   26    6 o   51.044   2.7496   26.674   2.7526   23.875   4.1926   28.794   3.6494   48.606   4.3129   53.483   3.4117 -4.877602 5.499131 
1 1 1   18   26    7 o   90.075   2.1943   79.864   3.8807   90.682   6.2424   73.049   4.9543   94.906   3.2887   85.244   2.9060 9.662399 4.388669 
1 1 1   18   26    8 o   45.552   2.9497   21.170   2.6467   25.566   3.7660   16.880   3.7204   50.316   3.7424   40.789   4.5605 9.527061 5.899440 
1 1 1   18   26    9 o   47.037   2.9033   21.932   2.6930   19.773   3.4727   25.188   4.2652   44.218   3.9268   49.855   4.2776 -5.637424 5.806685 
1 1 1   18   26   10 o   71.810   2.2032   50.128   3.0787   44.692   3.8533   59.724   5.1198   66.649   2.8907   76.972   3.3258 -10.32238 4.406463 
1 1 1   18   26   11 o   60.444   2.3668   35.456   2.7881   31.051   3.4961   43.152   4.6213   55.512   3.1489   65.376   3.5344 -9.863853 4.733656 
1 1 1   18   26   12 o   38.497   3.3982   15.303   2.4038   15.596   2.8966   14.657   4.3082   39.254   3.6895   37.741   5.7077 1.513645 6.796315 
1 1 1   18   26   13 o   73.794   2.3263   53.548   3.2479   50.639   3.9458   59.660   5.7194   70.884   2.7833   76.703   3.7282 -5.819336 4.652565 
1 1 1   18   26   14 o   62.098   2.5231   37.636   2.8288   35.820   3.3111   42.544   5.4429   59.598   2.7779   64.599   4.2129 -5.001270 5.046268 
1 1 1   18   26   15 o   17.225   4.6673   2.2372   2.1625   2.0373   2.6631   2.6243   3.7054   16.019   6.0609   18.431   7.0992 -2.412537 9.334503 
1 1 1   18   26   16 o   47.864   2.3843   22.515   2.2292   19.868   2.8089   27.019   3.6642   44.238   3.1748   51.490   3.5582 -7.251743 4.768617 
1 1 1   18   26   17 o   29.825   4.4731   10.465   2.3181   7.8379   4.5684   11.376   2.6901   26.364   7.9816   33.287   4.0408 -6.923044 8.946139 
1 1 1   18   26   18 o   40.548   3.0355   14.588   2.0422   21.729   4.7023   12.928   2.2672   45.479   5.1697   35.616   3.1829 9.863674 6.071005 
1 1 1   18   26   19 o   72.982   3.2083   54.249   4.1695   58.257   8.0789   52.794   4.8679   74.133   5.4489   71.830   3.3884 2.302879 6.416554 
1 1 1   18   26   20 o   46.389   3.9815   23.118   3.6860   25.210   5.3026   21.162   5.1273   48.512   5.4653   44.267   5.7913 4.245060 7.962963 
1 1 1   18   26   21 o   26.071   5.7651   8.1409   3.3384   8.4839   4.6370   7.7718   4.8101   26.608   8.0384   25.534   8.2661 1.074226 11.53017 
1 1 1   18   26   22 o   27.385   5.3863   9.1834   3.3494   13.372   4.6154   4.5226   4.8683   33.735   7.0677   21.035   8.1300 12.70017 10.77262 
1 1 1   18   26   23 o   55.134   3.7075   32.688   4.0235   41.409   6.0177   25.638   5.4108   62.031   4.8506   48.237   5.6085 13.79354 7.415065 
1 1 1   18   26   24 f   52.446   4.4149   30.210   4.4341   27.452   5.4445   35.644   7.6416   49.778   5.4688   55.114   6.9325 -5.336479 8.829875 
1 1 1   18   26   25 o   23.158   6.8604   2.1353   4.1889   16.863   10.244  -0.8215   4.5901   31.108   11.853   15.208   6.9117 15.90058 13.72084 
1 1 1   18   27    0 o   58.377   4.7513   37.885   4.4682   40.318   5.2218   31.233   8.6339   62.906   4.1883   53.847   8.5297 0.000000 0.000000 
1 1 1   18   27    1 o   93.615   2.2945   88.075   4.2911   94.139   6.2112   82.538   5.9351   96.698   3.2117   90.532   3.2779 6.166252 4.589058 
1 1 1   18   27    2 o   70.790   2.3536   50.271   3.3096   48.742   4.4017   52.260   5.0200   69.582   3.1629   71.997   3.4863 -2.415176 4.707235 
1 1 1   18   27    3 o   32.177   6.2503   10.610   3.4471   10.380   3.7985   11.683   8.2059   31.267   6.2955   33.087   10.800 -1.819929 12.50051 
1 1 1   18   27    4 o   91.239   2.2787   83.600   4.1414   86.747   6.1845   81.042   5.5763   92.767   3.3333   89.712   3.1079 3.055557 4.557410 
1 1 1   18   27    5 o  104.326   2.8136   92.343   4.9143  145.206   11.285   79.973   5.4591  119.531   4.7206   89.122   3.0627 30.40891 5.627134 
1 1 1   18   27    6 o   76.310   2.2846   56.017   3.3641   68.857   5.7456   49.318   4.1499   82.617   3.4772   70.003   2.9641 12.61427 4.569134 
1 1 1   18   27    7 o   88.261   2.3734   78.666   4.1821   73.793   5.9452   83.439   5.8840   85.526   3.4757   90.997   3.2331 -5.471779 4.746880 
1 1 1   18   27    8 o   51.947   2.8027   26.787   2.7741   29.006   4.7844   25.664   3.4048   53.452   4.4754   50.441   3.3750 3.010475 5.605397 
1 1 1   18   27    9 o   25.365   5.5866   6.6315   3.8175   11.228   4.6337  -3.0802   6.7355   32.191   7.3550   18.539   8.4109 13.65188 11.17315 
1 1 1   18   27   10 o   61.943   3.1763   39.342   3.9095   42.789   5.4087   35.571   5.6573   64.882   4.1681   59.004   4.7941 5.878780 6.352616 
1 1 1   18   27   11 o   51.877   2.8799   25.988   2.8772   32.594   4.9484   22.614   3.5364   56.538   4.3762   47.216   3.7449 9.322044 5.759786 
1 1 1   18   27   12 o   47.819   2.0629   18.696   1.7736   12.999   2.0441   36.045   3.5674   35.894   2.8475   59.744   2.9856 -23.85006 4.125736 
1 1 1   18   27   13 o   25.015   3.9972   7.3263   1.9765   9.1655   2.4664   4.0252   3.3043   29.957   4.1166   20.074   6.8530 9.883501 7.994404 
1 1 1   18   27   14 o   24.774   5.2499   6.0569   2.7584   9.6717   4.7025   4.1606   3.4059   29.267   7.8642   20.280   6.9569 8.986912 10.49977 
1 1 1   18   27   15 o   42.418   2.7092   0.0000   0.0000  ?   ?    18.205   2.2983  ?   ?    42.418   2.7092      ?      ? 
1 1 1   18   27   16 o   27.278   5.9065   8.6441   3.5359   9.5067   4.5265   7.2937   5.6636   28.828   7.7018   25.729   8.9570 3.098228 11.81297 
1 1 1   18   27   17 o   37.249   5.1600   16.474   3.6532   20.325   4.8026   11.186   5.6278   43.817   5.4803   30.681   8.7445 13.13666 10.31990 
1 1 1   18   27   18 o   36.282   4.6034   14.555   3.2259   18.408   4.7066   11.141   4.4302   41.463   5.6757   31.102   7.2493 10.36108 9.206856 
1 1 1   18   27   19 o   42.984   5.1680   19.198   3.7226   25.164   7.8257   17.454   4.2321   45.516   8.9144   40.451   5.2311 5.065083 10.33594 
1 1 1   18   27   20 o   26.076   5.9068   8.2068   3.4738   8.2716   5.1600   8.1532   4.6979   26.124   8.5638   26.027   8.1377 0.9750175E-01 11.81360 
1 1 1   18   27   21 o   37.142   4.7459   15.933   3.4234   18.083   4.8163   13.737   4.8670   40.400   5.9607   33.884   7.3867 6.516056 9.491805 
1 1 1   18   27   22 o   18.294   5.1765   2.0022   3.1606   5.5719   4.3812  -1.8715   4.5640   21.910   7.8528   14.678   6.7468 7.232069 10.35306 
1 1 1   18   27   23 o   18.109   5.9704  -0.5898   4.3304  -2.4274   10.225  -0.1882   4.7802   20.205   9.5384   16.013   7.1836 4.192768 11.94090 
1 1 1   18   27   24 o   19.516   5.9741   3.0957   3.8452  -4.4417   10.327   4.3088   4.1430   19.338   9.2786   19.695   7.5279 -0.3567848 11.94830 
1 1 1   18   28    0 o   42.200   6.5743   28.531   3.9217   35.287   4.5871   10.181   7.5603   58.847   3.9333   25.553   12.546 0.000000 0.000000 
1 1 1   18   28    1 o   70.763   2.1448   50.180   3.0280   54.955   4.4528   46.073   4.1300   73.883   3.0134   67.643   3.0528 6.239471 4.289519 
1 1 1   18   28    2 f   82.393   2.7379   70.391   4.1185   73.178   4.9646   64.240   7.3753   85.274   2.9110   79.512   4.6379 5.762329 5.475729 
1 1 1   18   28    3 o   47.502   2.6906   22.206   2.5219   27.478   3.9512   18.583   3.2759   52.135   3.7894   42.870   3.8207 9.264469 5.381232 
1 1 1   18   28    4 o   38.490   3.6119   14.792   2.4460   26.207   3.8814   7.2716   3.1504   50.902   3.8125   26.078   6.1358 24.82483 7.223827 
1 1 1   18   28    5 o   31.992   3.9125   9.9144   2.3036   12.933   4.1897   8.6062   2.7578   34.918   6.2227   29.065   4.7442 5.852961 7.824958 
1 1 1   18   28    6 o   29.759   6.1523   8.0947   3.8805   4.6381   4.7209   15.294   6.8134   22.497   8.1428   37.021   9.2249 -14.52357 12.30464 
1 1 1   18   28    7 o   40.170   4.8038   18.819   3.4818   24.992   4.5980   10.521   5.3308   49.477   4.6466   30.863   8.4092 18.61424 9.607606 
1 1 1   18   28    8 o   41.041   4.8191   19.702   3.5324   25.084   4.5769   11.772   5.5552   49.546   4.6188   32.536   8.4595 17.00992 9.638280 
1 1 1   18   28    9 o   74.953   2.6838   57.295   3.9768   58.818   5.2833   55.304   6.0407   76.202   3.4667   73.703   4.0980 2.498482 5.367603 
1 1 1   18   28   10 o   38.255   5.2790   18.480   3.7351   24.176   4.6756   8.4354   6.2093   48.518   4.8184   27.992   9.3943 20.52606 10.55791 
1 1 1   18   28   11 o   42.028   4.1935   18.431   3.5094   17.941   4.7221   19.036   5.2452   41.479   5.6922   42.577   6.1596 -1.098186 8.387043 
1 1 1   18   28   12 o   65.399   2.7809   43.544   3.6123   42.010   4.7988   45.549   5.4871   64.148   3.7405   66.651   4.1162 -2.503517 5.561874 
1 1 1   18   28   13 o   22.584   5.6889   5.1757   3.2454   5.2678   4.4992   5.0758   4.6857   22.640   7.9735   22.528   8.1165 0.1115608 11.37776 
1 1 1   18   28   14 o   49.359   4.0605   26.051   3.9430   30.566   5.5075   21.304   5.6476   54.084   5.0916   44.633   6.3267 9.451191 8.121035 
1 1 1   18   28   15 o   39.851   4.2327   16.994   3.3709   16.406   4.7935   17.569   4.7414   39.106   6.1288   40.596   5.8397 -1.490097 8.465482 
1 1 1   18   28   16 o   52.593   3.6778   28.945   3.7622   28.108   4.7694   30.323   6.1213   51.900   4.5948   53.285   5.7439 -1.384922 7.355574 
1 1 1   18   28   17 o   62.269   2.9580   40.258   3.6778   43.288   5.3712   37.583   5.0464   64.478   4.1651   60.059   4.2012 4.419468 5.915932 
1 1 1   18   28   18 o   42.299   3.9152   19.311   3.2951   18.696   4.8560   19.835   4.4859   41.498   5.8509   43.101   5.2039 -1.602741 7.830329 
1 1 1   18   28   19 o   31.052   4.7387   9.9420   2.8999   6.1761   3.5961   16.944   4.9037   23.018   7.1044   39.086   6.2729 -16.06847 9.477489 
1 1 1   18   28   20 o   21.442   6.5565   3.2178   4.3012   4.2275   9.9053   2.9832   4.7749   23.756   10.517   19.128   7.8319 4.627651 13.11290 
1 1 1   18   28   21 o   40.798   5.4393   19.386   3.3517   21.045   7.8377   19.015   3.7079   39.293   9.9568   42.303   4.3825 -3.010349 10.87858 
1 1 1   18   28   22 o   37.105   6.8224   18.577   4.2099   20.885   10.992   18.180   4.5574   33.990   12.413   40.221   5.6654 -6.231606 13.64488 
1 1 1   18   28   23 o   19.680   6.3921   0.6859   4.1225   7.0085   10.634  -0.4323   4.4722   24.125   10.771   15.235   6.8858 8.889643 12.78411 
1 1 1   18   29    0 o   88.997   2.9668   79.095   4.8698   76.962   5.8401   83.962   8.8223   87.291   3.3560   90.703   4.8933 0.000000 0.000000 
1 1 1   18   29    1 o   37.556   5.0711   14.770   3.2438   14.445   3.7362   15.763   6.5370   37.542   4.9760   37.571   8.8376 -0.2840805E-01 10.14217 
1 1 1   18   29    2 o   26.874   4.5755   7.6864   2.4114   8.8013   3.7302   6.8860   3.1607   28.495   6.6587   25.253   6.2772 3.241280 9.151005 
1 1 1   18   29    3 o   22.625   4.7138   5.5118   2.2914   4.5974   3.4974   6.1996   3.0331   21.274   7.0504   23.977   6.2587 -2.702948 9.427569 
1 1 1   18   29    4 o   49.685   3.9087   26.476   3.5912   28.508   4.4293   22.578   6.1354   52.907   4.1859   46.463   6.6024 6.444038 7.817487 
1 1 1   18   29    5 f   56.801   3.4065   33.016   3.7306   32.852   4.6891   33.297   6.1579   56.795   4.1280   56.807   5.4200 -0.1211548E-01 6.813016 
1 1 1   18   29    6 o   38.442   4.4585   14.708   3.3102   12.799   4.0868   18.351   5.6443   35.110   5.8201   41.774   6.7557 -6.664501 8.917022 
1 1 1   18   29    7 o   46.113   3.9754   22.577   3.5489   24.652   4.6273   19.612   5.5305   48.996   4.7222   43.230   6.3965 5.765278 7.950751 
1 1 1   18   29    8 o   78.582   2.5924   63.070   4.0590   66.598   5.6146   59.208   5.8748   80.964   3.4673   76.199   3.8549 4.765182 5.184820 
1 1 1   18   29    9 o   78.565   2.9004   62.826   4.3825   61.737   5.4733   64.770   7.3157   77.874   3.5142   79.256   4.6152 -1.382408 5.800825 
1 1 1   18   29   10 o   36.413   5.1832   14.556   3.5661   14.433   4.4513   14.777   5.9586   36.957   6.0223   35.870   8.4376 1.087227 10.36638 
1 1 1   18   29   11 o   55.272   3.2263   31.536   3.5486   31.063   4.7714   32.122   5.3084   54.893   4.3461   55.651   4.7693 -0.7580643 6.452526 
1 1 1   18   29   12 o   34.562   4.5714   12.542   3.0498   9.0575   3.9562   17.647   4.7881   28.350   7.0082   40.774   5.8715 -12.42353 9.142770 
1 1 1   18   29   13 o   24.389   5.7990   6.5822   3.3394   7.3064   4.9177   5.9624   4.5491   25.382   8.3603   23.397   8.0387 1.985518 11.59808 
1 1 1   18   29   14 o   23.452   5.7045   5.9657   3.2581   4.8160   4.5149   7.2150   4.7062   21.763   7.9547   25.141   8.1786 -3.377527 11.40900 
1 1 1   18   29   15 o   66.776   2.7007   46.077   3.6055   44.483   5.0267   47.766   5.1744   65.580   3.8325   67.972   3.8063 -2.391830 5.401488 
1 1 1   18   29   16 o   33.695   6.7915   13.737   4.6157   17.436   7.9189   11.833   5.6804   36.406   10.372   30.985   8.7706 5.421516 13.58299 
1 1 1   18   29   17 o   32.358   5.6314   14.403   3.1926   7.9419   7.9246   15.655   3.4883   26.178   10.314   38.538   4.5258 -12.35942 11.26283 
1 1 1   18   29   18 o   35.588   6.1662   16.992   4.2923   12.827   8.0337   18.656   5.0779   30.282   10.656   40.894   6.2086 -10.61115 12.33246 
1 1 1   18   29   19 o   24.049   6.5837   6.5160   3.5082   3.8253   11.721   6.7807   3.6767   24.332   11.055   23.766   7.1534 0.5658722 13.16746 
1 1 1   18   29   20 o   17.051   5.5279  -0.4933   3.2694   1.3918   7.7913  -0.8961   3.6019   20.423   9.1664   13.678   6.1810 6.744776 11.05571 
1 1 1   18   29   21 o   23.953   6.9452   4.6555   3.4801   15.079   11.005   3.4974   3.6683   29.516   11.958   18.389   7.0677 11.12678 13.89032 
1 1 1   18   29   22 o   50.879   6.5509   32.485   4.4959   40.005   11.900   31.234   4.8558   48.275   12.290   53.483   4.5395 -5.207539 13.10185 
1 1 1   18   30    0 o   82.311   3.5726   73.924   4.8992   78.311   5.6920   61.382   9.6239   88.019   3.2430   76.603   6.3668 0.000000 0.000000 
1 1 1   18   30    1 o   46.911   3.8689   22.992   3.0132   23.108   3.4272   22.596   6.3245   47.673   3.5945   46.149   6.8523 1.524410 7.737873 
1 1 1   18   30    2 o   53.981   3.6588   27.531   3.1765   25.872   3.5170   34.876   7.3998   50.460   3.4849   57.501   6.4345 -7.041187 7.317554 
1 1 1   18   30    3 o   61.080   4.6540   31.746   4.0244   28.942   4.2926   52.110   11.568   53.210   4.0336   68.949   8.3887 -15.73912 9.308049 
1 1 1   18   30    4 o  112.431   2.8048  129.944   5.8859  131.278   7.1682  127.183   10.312  113.777   3.1501  111.086   4.6416 2.690506 5.609639 
1 1 1   18   30    5 o   58.584   3.6571   38.521   3.9226   47.344   5.0794   25.485   6.1742   68.107   3.7290   49.061   6.2923 19.04599 7.314262 
1 1 1   18   30    6 o   79.695   3.7694   65.409   5.9585   73.404   9.1748   59.577   7.8359   83.757   5.4770   75.634   5.1802 8.122856 7.538701 
1 1 1   18   30    7 o   44.714   4.4556   23.176   3.5090   27.684   4.4694   15.933   5.6656   51.853   4.3097   37.575   7.7998 14.27765 8.911231 
1 1 1   18   30    8 f   41.855   4.2989   18.454   3.4085   18.179   4.1919   18.990   5.8554   41.781   5.0165   41.928   6.9826 -0.1473770 8.597781 
1 1 1   18   30    9 o   19.979   5.5347   3.1894   3.1727   2.9952   4.1208   3.4721   4.9717   19.215   7.4688   20.743   8.1700 -1.528400 11.06940 
1 1 1   18   30   10 o   27.185   6.6618   7.2464   3.9545   12.109   7.9504   5.6479   4.5583   31.387   10.630   22.983   8.0323 8.403822 13.32353 
1 1 1   18   30   11 f   39.117   6.0349   18.307   4.1870   16.406   8.1336   18.992   4.8837   36.017   10.594   42.217   5.7840 -6.200512 12.06973 
1 1 1   18   30   12 o   24.107   7.2301   2.0648   4.3193   11.804   11.645   0.5110   4.6510   31.067   12.418   17.148   7.4091 13.91962 14.46025 
1 1 1   18   30   13 o   45.591   5.6350   27.600   3.3072   19.058   8.5349   29.110   3.5875   37.938   10.755   53.245   3.3689 -15.30670 11.27000 
1 1 1   18   30   14 o   42.762   5.5037   20.069   3.2938   23.012   8.5330   19.554   3.5706   42.200   10.207   43.323   4.1208 -1.123428 11.00740 
1 1 1   18   30   15 o   17.860   5.6220   0.8191   3.1946  -1.7231   8.2362   1.2693   3.4660   19.861   9.1018   15.859   6.6018 4.002452 11.24397 
1 1 1   18   30   16 o   24.522   5.9913   7.5454   3.5264   3.0186   7.9093   8.6685   3.9397   22.057   9.5977   26.986   7.1741 -4.929487 11.98266 
1 1 1   18   30   17 o   20.291   5.9832   2.7826   3.0872   6.2484   7.8086   2.1405   3.3610   24.021   9.9486   16.561   6.6498 7.460352 11.96640 
1 1 1   18   30   18 o   22.794   6.9617   4.1265   4.5494   6.7911   11.574   3.6396   4.9477   25.683   11.370   19.904   8.0366 5.779104 13.92337 
1 1 1   18   30   19 o   20.705   6.4301   3.3394   3.5106   2.7849   11.971   3.3916   3.6720   23.140   10.748   18.269   7.0608 4.870548 12.86019 
1 1 1   18   30   20 o   16.958   5.4656   0.3997   3.3638  -1.5526   8.0052   0.8183   3.7070   18.635   8.7073   15.281   6.6087 3.353691 10.93122 
1 1 1   18   31    0 f   50.498   4.8257   13.141   2.6852   51.796   11.555   10.935   2.7607   68.444   8.6663   32.551   4.2481 0.000000 0.000000 
1 1 1   18   31    1 o   25.183   4.3038   6.8616   2.1333   5.9728   2.8237   8.0434   3.2561   23.321   6.0161   27.045   6.1562 -3.723835 8.607660 
1 1 1   18   31    2 f   31.951   6.0766   9.6173   3.2141   16.319   7.7925   8.2435   3.5281   36.649   10.240   27.254   6.5453 9.395460 12.15320 
1 1 1   18   31    3 o   53.685   4.0291   26.839   3.4779   36.879   8.2190   24.650   3.8385   58.348   7.0431   49.022   3.9151 9.325855 8.058106 
1 1 1   18   31    4 o   28.451   5.9568   9.4979   3.2058   7.2669   7.7233   9.9623   3.5236   26.735   10.261   30.166   6.0536 -3.431488 11.91363 
1 1 1   18   31    5 o   54.071   3.9063   25.370   3.3847   41.135   8.2850   22.211   3.7083   61.675   6.7166   46.466   3.9904 15.20885 7.812558 
1 1 1   18   31    6 o   36.875   5.5276   13.409   3.1855   19.147   7.7289   12.235   3.4963   39.609   9.7979   34.141   5.1203 5.468159 11.05512 
1 1 1   18   31    7 o   35.186   5.9176   11.835   3.3524   19.918   8.0233   10.125   3.6899   40.180   10.009   30.191   6.3153 9.989326 11.83523 
1 1 1   18   31    8 o   20.203   6.0266   1.2401   3.2886   5.8318   7.7705   0.2381   3.6297   25.175   10.110   15.231   6.5626 9.943969 12.05328 
1 1 1   18   31    9 o   19.130   5.8655   0.1426   3.0691   5.3918   7.8224  -0.8124   3.3367   24.673   10.050   13.586   6.0507 11.08663 11.73108 
1 1 1   18   31   10 o   32.934   5.7607   14.820   3.5508   7.4306   8.0636   16.598   3.9549   26.251   10.384   39.617   4.9915 -13.36586 11.52146 
1 1 1   18   31   11 o   22.705   6.4003   5.0413   3.2458  -2.7497   12.265   5.6280   3.3658   23.139   10.799   22.271   6.8730 0.8689156 12.80055 
1 1 1   18   31   12 o   28.737   6.3787   10.937   4.1843   5.2703   8.6928   12.646   4.7737   24.628   10.364   32.846   7.4385 -8.218206 12.75747 
1 1 1   18   31   13 o   34.223   5.9837   15.247   3.3052   11.809   8.7459   15.820   3.5700   29.748   11.043   38.697   4.6127 -8.949118 11.96746 
1 1 1   18   31   14 o   24.562   6.3904   5.9481   3.1825   10.079   8.4282   5.2611   3.4370   27.719   10.700   21.405   6.9893 6.314150 12.78081 
1 1 1   18   31   15 o   29.793   6.2449   7.9100   3.1131   19.439   8.0684   5.8933   3.3744   37.234   10.425   22.352   6.8785 14.88187 12.48980 
1 1 1   18   31   16 o   56.600   4.5648   38.383   4.0021   32.142   8.5662   40.125   4.5265   51.180   8.3686   62.020   3.6492 -10.83930 9.129619 
1 1 1   18   31   17 o   22.931   6.0204   5.2881   3.2460   10.044   6.6589   3.8057   3.7176   26.907   9.6775   18.955   7.1642 7.952106 12.04072 
1 1 1   18   31   18 o   31.290   7.7599   12.998   4.8674   21.448   12.482   11.483   5.2858   33.205   12.980   29.376   8.5079 3.828714 15.51974 
1 1 1   18   31   19 o   35.296   6.0855   15.153   3.5333   20.357   8.3935   14.033   3.8953   35.442   10.837   35.151   5.5408 0.2906914 12.17095 
1 1 1   18   32    0 o   13.952   6.2578   2.1347   2.7025  -7.9165   10.705   2.8190   2.7930   14.318   10.103   13.586   7.3872 0.000000 0.000000 
1 1 1   18   32    1 o   15.854   4.4794   0.2978   2.6206  -7.1393   4.5574   3.9714   3.2030   12.120   5.8974   19.588   6.7439 -7.467733 8.958788 
1 1 1   18   32    2 o   38.904   6.6346   13.456   3.3276   25.777   11.127   12.246   3.4872   43.691   12.246   34.118   5.1105 9.572330 13.26916 
1 1 1   18   32    3 o   42.668   5.0429   17.061   3.2678   26.229   8.1143   15.286   3.5701   47.074   8.9419   38.263   4.6652 8.810177 10.08571 
1 1 1   18   32    4 o   25.190   6.1258   7.2640   3.4773   4.9147   7.6219   7.8815   3.9077   24.164   9.8946   26.216   7.2250 -2.052513 12.25169 
1 1 1   18   32    5 o   40.341   5.7014   22.670   3.5938   12.493   7.9790   25.260   4.0253   31.313   10.649   49.369   4.0767 -18.05521 11.40283 
1 1 1   18   32    6 o   26.792   6.8867   8.4799   4.7162   7.2812   7.9739   9.1248   5.8488   26.085   10.324   27.499   9.1175 -1.413445 13.77349 
1 1 1   18   32    7 o   31.462   6.1857   10.302   3.1615   15.317   8.1814   9.4222   3.4277   33.949   10.760   28.976   6.1059 4.972269 12.37131 
1 1 1   18   32    8 o   55.416   4.0771   29.843   3.4237   38.826   8.5888   28.146   3.7331   58.587   7.3299   52.246   3.5726 6.341824 8.154192 
1 1 1   18   32    9 o   25.055   6.1830   7.0766   3.2134   6.0336   8.4172   7.2545   3.4767   25.034   10.346   25.076   6.7729 -0.4112053E-01 12.36601 
1 1 1   18   32   10 o   26.853   6.3277   9.4791   3.7048  -1.1996   12.022   10.600   3.8943   23.304   10.804   30.402   6.5902 -7.098125 12.65548 
1 1 1   18   32   11 o   35.213   6.0533   12.161   3.1582   21.237   8.6386   10.761   3.3931   39.369   10.695   31.058   5.6733 8.310940 12.10661 
1 1 1   18   32   12 o   25.766   6.7187   8.2501   4.3723   7.8189   8.2379   8.4192   5.1589   25.597   10.356   25.934   8.5629 -0.3368225 13.43742 
1 1 1   18   32   13 o   19.727   6.0011   0.8837   3.3303   7.8626   7.9561  -0.5989   3.6670   25.340   10.208   14.114   6.3127 11.22683 12.00212 
1 1 1   18   32   14 o   21.759   6.1084   4.5222   3.1705   5.9807   8.1227   4.2601   3.4437   23.885   10.034   19.634   6.9696 4.250246 12.21681 
1 1 1   18   32   15 o   29.941   5.6978   12.558   3.2211   7.7763   8.2512   13.418   3.4988   24.801   10.246   35.080   4.9869 -10.27855 11.39556 
1 1 1   18   32   16 o   20.384   6.1059   3.2958   3.7693   5.9274   7.7249   2.4735   4.3183   22.988   9.7270   17.780   7.3833 5.207558 12.21175 
1 1 1   18   32   17 o   19.861   6.5736   0.2375   3.5420   10.423   12.252  -0.6914   3.7000   25.915   11.566   13.807   6.2505 12.10817 13.14715 
1 1 1   18   33    0 o   54.000   8.6093   37.370   8.0821   41.642   11.363   32.996   11.498   58.954   10.600   49.047   13.569 0.000000 0.000000 
1 1 1   18   33    1 o   17.473   5.6164  -0.6598   3.5925  -1.1535   7.8046  -0.5271   4.0467   19.839   9.0155   15.106   6.7007 4.732539 11.23290 
1 1 1   18   33    2 o   33.626   5.9186   9.4109   3.1453   22.853   8.1118   7.0323   3.4123   42.521   9.7427   24.732   6.7231 17.78883 11.83726 
1 1 1   18   33    3 o   56.826   3.7488   26.779   3.2452   48.548   8.6472   23.210   3.5011   66.270   6.5242   47.382   3.6945 18.88764 7.497650 
1 1 1   18   33    4 o   40.844   5.2614   13.836   3.5015   31.273   8.4840   10.256   3.8442   51.735   8.1995   29.952   6.5952 21.78262 10.52271 
1 1 1   18   33    5 o   33.396   6.0506   11.434   3.1182   17.596   8.2369   10.403   3.3690   36.177   10.667   30.614   5.7147 5.563074 12.10125 
1 1 1   18   33    6 o   36.931   7.6188   15.488   4.7228   24.645   12.182   13.868   5.1235   39.693   13.158   34.168   7.6842 5.525051 15.23764 
1 1 1   18   33    7 o   28.045   6.1015   10.396   3.2802   0.3500   12.220   11.176   3.4052   23.869   11.000   32.221   5.2841 -8.352167 12.20299 
1 1 1   18   33    8 o   26.566   5.6986   9.5670   3.1905   2.5743   8.5342   10.703   3.4399   22.259   9.8200   30.874   5.7847 -8.615166 11.39717 
1 1 1   18   33    9 o   27.683   6.9433   8.5906   3.3937   11.459   12.220   8.3509   3.5326   28.709   12.195   26.657   6.6424 2.052172 13.88669 
1 1 1   18   33   10 o   27.493   6.1000   10.019   3.5169   7.1052   8.2226   10.671   3.8908   24.831   10.241   30.155   6.6310 -5.324219 12.20004 
1 1 1   18   33   11 o   23.144   6.3272   4.6980   3.0636   10.215   8.4270   3.8579   3.2886   27.357   10.671   18.931   6.8017 8.426779 12.65430 
1 1 1   18   33   12 o   38.684   6.1340   19.384   4.1210   18.257   8.4826   19.733   4.7148   35.098   10.927   42.271   5.5769 -7.173054 12.26808 
1 1 1   18   33   13 o   32.253   6.2621   11.389   3.2096   19.104   8.4977   10.106   3.4664   35.119   10.938   29.387   6.1016 5.732462 12.52430 
1 1 1   18   33   14 o   26.481   6.3620   8.1212   3.2056   12.380   8.3736   7.3900   3.4699   28.358   10.742   24.604   6.8197 3.754457 12.72407 
1 1 1   18   33   15 o   26.562   6.0775   9.7589   3.4177   8.4092   8.1470   10.047   3.7650   24.474   10.151   28.649   6.6863 -4.174898 12.15499 
1 1 1   18   34    0 o   17.433   8.2307   1.4376   7.5054   0.7303   10.257   2.2528   11.012   16.849   11.292   18.016   11.978 0.000000 0.000000 
1 1 1   18   34    1 o   22.548   6.7414   4.0099   5.3188   6.4641   7.5266   1.5619   7.5172   24.355   9.8798   20.741   9.1748 3.613682 13.48289 
1 1 1   18   34    2 o   29.847   7.8717   11.917   6.1407   9.3741   7.7215   16.293   10.129   26.957   10.285   32.737   11.920 -5.780197 15.74343 
1 1 1   18   34    3 o   46.727   7.0546   30.497   6.4047   36.071   8.2330   21.953   10.193   55.605   7.4031   37.849   12.011 17.75653 14.10929 
1 1 1   18   34    4 o   28.957   7.3321   11.561   5.3873   11.550   7.9487   11.571   7.3269   28.870   10.554   29.045   10.180 -0.1756058 14.66411 
1 1 1   18   34    5 o   46.400   6.1871   27.009   5.5042   28.021   8.2563   26.199   7.3846   46.751   9.1566   46.049   8.3232 0.7011070 12.37414 
1 1 1   18   34    6 o   38.953   6.9564   20.763   5.4252   18.888   8.3206   22.150   7.1553   36.254   10.731   41.651   8.8554 -5.396671 13.91286 
1 1 1   18   34    7 o   30.826   6.3642   10.078   3.3314   17.462   8.2709   8.6477   3.6397   34.661   10.790   26.991   6.7526 7.670189 12.72847 
1 1 1   18   34    8 o   18.860   6.3889  -2.1087   3.3778   6.4202   12.022  -2.8397   3.5196   25.640   11.450   12.080   5.6720 13.56055 12.77789 
1 1 1   18   34    9 o   23.916   6.0773   6.9104   3.2498   5.7779   8.1561   7.1241   3.5432   23.528   9.9771   24.305   6.9421 -0.7768707 12.15463 
1 1 1   18   34   10 o   21.876   5.9305   5.8047   3.6109   0.5430   8.2823   7.0395   4.0123   20.035   9.1587   23.718   7.5367 -3.683157 11.86095 
1 1 1   18   34   11 o   22.707   6.3044   5.3228   3.2378   8.6564   8.6617   4.7813   3.4908   25.235   10.466   20.180   7.0314 5.054398 12.60884 
1 1 1   18   34   12 o   26.673   7.3042   8.7870   4.3434   14.829   11.920   7.8619   4.6640   28.799   12.129   24.548   8.1418 4.251099 14.60832 
1 1 1   18   34   13 o   26.677   5.9398   10.931   3.4145   1.7540   12.118   11.722   3.5587   21.807   10.334   31.548   5.8596 -9.741249 11.87950 
1 1 1   18   35    0 f   14.082   9.9641  -6.5289   10.609  -6.5289   10.609  ?   ?    14.082   9.9641  ?   ?  0.000000 0.000000 
1 1 1   18   35    1 o   22.288   7.0331   1.9720   6.0472  -0.8077   7.4290   7.4305   10.410   18.967   8.6721   25.608   11.075 -6.640471 14.06624 
1 1 1   18   35    2 o   25.873   7.0203   8.6575   5.2352   5.9251   7.7496   10.951   7.1002   23.592   9.8495   28.154   10.006 -4.562071 14.04053 
1 1 1   18   35    3 o   33.671   7.3380   16.159   5.4605   19.130   8.0532   13.631   7.4291   36.506   10.478   30.835   10.276 5.670677 14.67606 
1 1 1   18   35    4 o   32.669   7.3735   15.613   5.4242   15.747   8.0402   15.502   7.3483   32.485   10.690   32.854   10.159 -0.3687668 14.74700 
1 1 1   18   35    5 o   25.112   6.8756   8.2023   5.2546   3.3652   8.0283   11.827   6.9501   21.554   9.5148   28.671   9.9279 -7.117167 13.75119 
1 1 1   18   35    6 o   22.581   6.7712   4.8633   5.2935   8.9386   8.2453   2.0058   6.9043   25.411   10.329   19.752   8.7580 5.659208 13.54236 
1 1 1   18   35    7 o   20.641   6.7761   0.5004   5.8868   2.8565   11.836  -0.2739   6.7856   23.052   10.700   18.230   8.3168 4.822243 13.55211 
1 1 1   18   35    8 o   21.203   6.4828   3.8195   5.1108   1.0342   8.3191   5.5080   6.4773   20.252   9.2310   22.154   9.1048 -1.902086 12.96564 
1 1 1   18   35    9 o   21.407   6.5698   3.7364   5.0800   7.5481   8.2999   1.4532   6.4238   24.025   10.120   18.788   8.3805 5.237347 13.13952 
1 1 1   18   35   10 o   21.979   6.4904   5.7369   5.1009  -0.0551   8.5611   8.9248   6.3514   19.242   8.9965   24.716   9.3576 -5.474005 12.98079 
1 1 1   18   36    0 o   27.901   14.859   17.368   11.114   17.368   11.114  ?   ?    27.901   14.859  ?   ?  0.000000 0.000000 
1 1 1   18   36    1 o   24.099   7.4319   4.7596   6.3563   14.810   11.280   0.0836   7.6941   29.022   11.985   19.177   8.7919 9.845114 14.86377 
1 1 1   18   36    2 o   26.939   7.5364   11.295   6.1703   7.6927   11.318   12.819   7.3602   24.817   11.095   29.060   10.202 -4.243008 15.07273 
1 1 1   18   36    3 o   30.462   7.1669   14.121   5.1146   14.556   7.0541   13.639   7.4266   31.159   10.003   29.765   10.267 1.393684 14.33388 
1 1 1   18   36    4 f   21.856   6.4283   3.5519   5.3560  -5.7054   7.9760   11.154   7.2281   16.654   8.0305   27.058   10.040 -10.40381 12.85657 
1 1 1   18   36    5 o   18.117   5.9300  -1.0337   5.2670  -5.7507   7.9199   2.7069   7.0527   16.441   7.9443   19.792   8.8060 -3.350454 11.85993 
1 1 1   19    0    0 -   69.032   8.2468   0.0000   0.0000  ?   ?    49.725   11.114  ?   ?    69.032   8.2468 0.000000 0.000000 
1 1 1   19    0    1 o  267.375   5.2196  725.295   26.830  746.531   33.952  689.979   43.784  272.817   6.2296  261.933   8.3767 0.000000 0.000000 
1 1 1   19    0    2 o  101.793   3.7066  105.096   7.2473  106.741   9.1814  102.378   11.804  102.986   4.4758  100.599   5.9095 0.000000 0.000000 
1 1 1   19    0    3 f  178.217   3.2116  316.182   11.377  341.796   17.136  295.993   15.214  184.626   4.6473  171.808   4.4341 0.000000 0.000000 
1 1 1   19    0    4 o  500.008   7.6862  2515.11   76.782  2518.29  108.729  2511.94  108.445  500.323   10.877  499.694   10.863 0.000000 0.000000 
1 1 1   19    0    5 f  112.100   3.0332  126.331   6.7708  126.848   9.3644  125.765   9.8013  112.355   4.1799  111.844   4.3964 0.000000 0.000000 
1 1 1   19    0    6 o   52.710   4.7667   28.759   4.9528   27.663   7.0797   29.809   6.9314   52.087   6.8133   53.334   6.6682 0.000000 0.000000 
1 1 1   19    0    7 o   99.978   3.0909  100.621   6.1507  105.540   8.7465   95.808   8.6510  102.422   4.2861   97.534   4.4548 0.000000 0.000000 
1 1 1   19    0    8 o  167.675   3.9286  280.812   12.102  278.160   14.491  286.926   22.004  166.528   4.3574  168.822   6.5382 0.000000 0.000000 
1 1 1   19    0    9 o  194.774   3.3513  380.069   13.026  391.116   18.903  370.080   17.976  197.464   4.7928  192.084   4.6854 0.000000 0.000000 
1 1 1   19    0   10 o  122.694   3.1979  152.559   7.7046  159.254   10.190  143.623   11.772  125.938   4.0549  119.449   4.9462 0.000000 0.000000 
1 1 1   19    0   11 o   88.175   3.8602   79.322   6.6724   74.945   10.072   82.746   8.9077   85.863   5.9219   90.486   4.9534 0.000000 0.000000 
1 1 1   19    0   12 o  117.329   3.3594  135.509   7.2140  146.245   13.346  131.077   8.5747  120.413   5.5671  114.245   3.7617 0.000000 0.000000 
1 1 1   19    0   13 o  210.104   3.5174  443.042   14.762  439.853   20.898  446.216   20.854  209.344   4.9976  210.863   4.9511 0.000000 0.000000 
1 1 1   19    0   14 o  166.933   3.0364  279.646   10.121  280.459   14.464  278.867   14.166  167.165   4.3326  166.700   4.2552 0.000000 0.000000 
1 1 1   19    0   15 o  112.872   2.7293  128.042   6.1243  127.765   9.0381  128.276   8.3275  112.736   4.0197  113.009   3.6931 0.000000 0.000000 
1 1 1   19    0   16 o  144.669   3.5964  207.331   9.3287  218.056   17.790  203.263   10.956  147.027   6.0722  142.310   3.8555 0.000000 0.000000 
1 1 1   19    0   17 o  142.465   2.7994  202.980   7.9259  211.619   11.888  196.067   10.634  145.169   4.1018  139.761   3.8108 0.000000 0.000000 
1 1 1   19    0   18 o   65.909   3.3623   44.516   4.3071   42.622   6.6615   45.877   5.6460   64.554   5.2264   67.264   4.2314 0.000000 0.000000 
1 1 1   19    0   19 o   59.228   5.5907   36.147   6.5129   36.147   6.5129  ?   ?    59.228   5.5907  ?   ?  0.000000 0.000000 
1 1 1   19    0   20 o  102.237   2.7617  105.369   5.5731  104.003   8.4687  106.413   7.4016  101.601   4.1830  102.874   3.6071 0.000000 0.000000 
1 1 1   19    0   21 o   28.788   7.2382   11.147   3.7272   10.429   6.3956   11.517   4.5865   26.808   11.629   30.769   8.6212 0.000000 0.000000 
1 1 1   19    0   22 o   68.700   3.9320   49.091   4.7679   46.700   8.8821   50.059   5.6511   67.092   6.7429   70.309   4.0467 0.000000 0.000000 
1 1 1   19    0   23 o  156.878   3.0009  247.934   9.3796  236.792   13.511  258.299   13.032  153.428   4.4110  160.328   4.0699 0.000000 0.000000 
1 1 1   19    0   24 o  105.491   3.9341  110.968   6.5429  116.190   14.887  109.718   7.2842  106.546   7.0490  104.436   3.4960 0.000000 0.000000 
1 1 1   19    0   25 o   53.287   4.0740   29.266   4.0146   30.588   6.9667   28.609   4.9121   53.850   6.6344   52.725   4.7302 0.000000 0.000000 
1 1 1   19    0   26 f   34.493   6.6530   15.429   3.9354   11.446   6.4693   17.769   4.9583   28.172   11.632   40.814   6.4617 0.000000 0.000000 
1 1 1   19    0   27 o   31.176   11.055   13.154   6.2590   13.154   6.2590  ?   ?    31.176   11.055  ?   ?  0.000000 0.000000 
1 1 1   19    0   28 o   43.908   5.4490   23.148   3.7697   16.529   6.2297   26.972   4.7350   36.768   9.8261   51.048   4.7130 0.000000 0.000000 
1 1 1   19    0   29 o   27.654   6.9784   10.306   3.4147   10.837   5.7752   10.021   4.2341   27.346   10.938   27.962   8.6691 0.000000 0.000000 
1 1 1   19    0   30 o   22.011   7.5236   6.9296   3.4328   9.5472   6.8742   6.0600   3.9622   24.171   11.948   19.851   9.1471 0.000000 0.000000 
1 1 1   19    0   31 o   64.572   5.1429   44.937   4.4560   44.385   11.446   45.036   4.8377   62.748   9.6102   66.395   3.6666 0.000000 0.000000 
1 1 1   19    0   32 o   27.173   6.9100   12.418   3.7110   4.8816   9.8605   13.661   4.0055   19.496   12.281   34.849   6.3380 0.000000 0.000000 
1 1 1   19    0   33 o   51.575   6.8897   34.120   5.4085   25.853   9.4576   38.137   6.5929   43.324   12.590   59.826   5.6015 0.000000 0.000000 
1 1 1   19    0   34 o   36.518   14.346   22.356   10.001   22.356   10.001  ?   ?    36.518   14.346  ?   ?  0.000000 0.000000 
1 1 1   19    0   35 o   23.782   13.657   12.233   10.174   12.233   10.174  ?   ?    23.782   13.657  ?   ?  0.000000 0.000000 
1 1 1   19    1    0 o  245.038   4.9265  609.061   22.891  623.160   28.440  583.125   38.572  249.285   5.7110  240.791   8.0291 0.000000 0.000000 
1 1 1   19    1    1 o  157.924   2.5194  249.613   7.9570  247.679   11.175  251.602   11.333  157.304   3.5520  158.544   3.5740 -1.239944 5.038846 
1 1 1   19    1    2 o  192.716   2.5757  370.406   9.7911  379.853   15.244  363.772   12.775  194.785   3.9130  190.647   3.3503 4.138123 5.151359 
1 1 1   19    1    3 o  114.410   2.6671  131.606   5.7003  129.447   10.011  132.642   6.9343  113.690   4.4027  115.130   3.0115 -1.440353 5.334132 
1 1 1   19    1    4 o  104.513   3.3680  106.563   5.6604  114.272   12.783  104.683   6.3132  106.749   5.9874  102.277   3.0863 4.471848 6.735998 
1 1 1   19    1    5 o  142.439   2.2454  203.550   6.3562  198.355   9.4736  207.803   8.5719  140.775   3.3648  144.103   2.9742 -3.327713 4.490866 
1 1 1   19    1    6 o  215.290   2.5523  463.586   10.984  451.608   15.232  476.561   15.854  212.398   3.5857  218.183   3.6331 -5.785736 5.104585 
1 1 1   19    1    7 o  206.055   2.6650  420.065   10.734  448.471   17.346  402.441   13.664  211.607   4.0987  200.502   3.4073 11.10544 5.330043 
1 1 1   19    1    8 o  164.446   2.3476  267.960   7.5479  258.164   9.6232  283.621   12.168  160.598   2.9961  168.294   3.6150 -7.695724 4.695146 
1 1 1   19    1    9 f  232.565   3.3362  531.273   14.285  570.204   26.308  514.993   17.012  238.376   5.5181  226.753   3.7512 11.62343 6.672348 
1 1 1   19    1   10 o  113.689   2.1045  128.199   4.7357  137.396   7.3361  121.627   6.2008  117.146   3.1312  110.232   2.8126 6.914734 4.208937 
1 1 1   19    1   11 o  141.284   2.1549  199.812   6.0362  200.266   9.1652  199.464   8.0217  141.414   3.2406  141.154   2.8415 0.2598877 4.309894 
1 1 1   19    1   12 o  159.167   2.2469  253.117   7.0754  249.740   9.3160  257.721   10.877  157.932   2.9494  160.403   3.3904 -2.471268 4.493710 
1 1 1   19    1   13 o  210.047   2.6783  442.337   11.145  443.253   14.791  441.133   16.954  210.332   3.5161  209.763   4.0411 0.5686646 5.356640 
1 1 1   19    1   14 o  166.528   2.2822  277.378   7.5163  274.914   9.8959  280.737   11.555  165.677   2.9865  167.379   3.4518 -1.701889 4.564433 
1 1 1   19    1   15 o   98.345   1.9080   96.717   3.7490   94.194   5.1624   99.533   5.4532   96.991   2.6613   99.698   2.7349 -2.707336 3.815991 
1 1 1   19    1   16 o  124.519   2.0910  153.802   5.1007  148.151   6.5284  162.658   8.1724  121.630   2.6837  127.408   3.2072 -5.777245 4.181910 
1 1 1   19    1   17 o  168.950   2.1472  285.850   7.2533  292.779   10.408  279.308   10.114  170.939   3.0443  166.962   3.0288 3.977249 4.294345 
1 1 1   19    1   18 o  128.088   2.0504  164.402   5.2147  164.387   6.9685  164.420   7.8615  128.097   2.7200  128.079   3.0690 0.1887512E-01 4.100883 
1 1 1   19    1   19 o  147.419   2.6908  216.515   7.7313  225.285   12.527  211.119   9.8259  149.755   4.1825  145.083   3.3863 4.671310 5.381510 
1 1 1   19    1   20 o  152.695   2.0575  232.999   6.2710  222.936   8.5453  244.742   9.2314  149.138   2.8649  156.251   2.9540 -7.112640 4.115079 
1 1 1   19    1   21 o   76.838   2.0723   59.061   3.1812   56.133   4.3814   62.325   4.6265   74.829   2.9276   78.848   2.9338 -4.018639 4.144633 
1 1 1   19    1   22 o  204.536   2.6290  418.980   10.627  428.928   16.423  411.816   13.938  206.548   3.9757  202.523   3.4411 4.025375 5.258013 
1 1 1   19    1   23 o   72.978   2.2728   53.532   3.2991   60.827   4.7181   46.553   4.6150   77.865   3.0297   68.091   3.3888 9.774139 4.545665 
1 1 1   19    1   24 o   53.842   3.0519   29.387   3.2669   32.236   4.5493   26.353   4.6943   56.581   4.0202   51.104   4.5928 5.476257 6.103758 
1 1 1   19    1   25 o  192.780   2.5735  373.539   9.7679  371.478   12.725  376.496   15.240  192.238   3.3098  193.322   3.9416 -1.084442 5.146976 
1 1 1   19    1   26 o   95.760   1.9116   91.878   3.6567   98.098   5.3093   86.265   5.0437   98.839   2.6858   92.681   2.7210 6.157860 3.823291 
1 1 1   19    1   27 o   66.400   3.2252   44.566   4.1536   43.978   5.2531   45.548   6.7848   65.936   3.9835   66.865   5.0735 -0.9289322 6.450486 
1 1 1   19    1   28 o   55.608   2.3635   31.156   2.6252   29.468   3.6080   33.055   3.8268   54.012   3.3400   57.205   3.3449 -3.192539 4.726923 
1 1 1   19    1   29 f   85.849   1.8731   73.788   3.2052   67.113   4.3366   81.825   4.7585   81.597   2.6573   90.102   2.6406 -8.505371 3.746231 
1 1 1   19    1   30 f   29.658   4.2222   9.6586   2.4397   11.576   3.3394   7.4641   3.5728   33.384   5.0015   25.931   6.8038 7.453176 8.444322 
1 1 1   19    1   31 o   34.969   4.0588   13.253   2.7303   15.721   3.8637   10.792   3.8588   38.751   4.9853   31.187   6.4064 7.563604 8.117648 
1 1 1   19    1   32 o   53.122   2.7113   29.163   2.8785   27.704   4.0370   30.673   4.1056   51.739   3.9012   54.504   3.7663 -2.765076 5.422601 
1 1 1   19    1   33 o   20.579   6.3585   2.0447   4.4339   2.7548   5.0112  -0.5154   9.5152   19.477   8.0072   21.681   9.8797 -2.203194 12.71706 
1 1 1   19    1   34 o   48.900   7.6050   33.269   7.2400   32.082   10.123   34.512   10.359   47.885   10.823   49.916   10.687 -2.031059 15.21001 
1 1 1   19    1   35 o   21.771   9.9910   0.0000   0.0000  ?   ?    1.8691   9.9628  ?   ?    21.771   9.9910      ?      ? 
1 1 1   19    2    0 o  399.225   7.6024  1602.39   56.938  1598.90   69.495  1609.53   99.308  399.005   8.7177  399.444   12.457 0.000000 0.000000 
1 1 1   19    2    1 o  141.256   2.2717  197.547   6.3105  188.635   8.1299  211.056   10.009  137.299   2.9607  145.212   3.4464 -7.913315 4.543499 
1 1 1   19    2    2 o  284.768   3.6869  812.601   20.998  809.687   29.602  815.553   29.790  284.255   5.2069  285.281   5.2211 -1.026184 7.373715 
1 1 1   19    2    3 o   77.669   2.8427   60.447   4.4087   56.339   6.2174   64.602   6.2526   75.010   4.1444   80.328   3.8919 -5.318558 5.685314 
1 1 1   19    2    4 o  197.072   2.6047  389.835   10.199  379.020   15.207  398.676   13.749  194.568   3.9080  199.576   3.4445 -5.008179 5.209305 
1 1 1   19    2    5 o  204.093   2.6537  416.258   10.701  421.798   16.515  412.248   14.050  205.244   4.0233  202.942   3.4615 2.302765 5.307477 
1 1 1   19    2    6 o  252.375   3.1117  637.797   15.539  639.195   23.784  636.756   20.525  252.586   4.7082  252.163   4.0698 0.4226837 6.223341 
1 1 1   19    2    7 o  205.237   4.0050  426.280   14.448  414.563   28.040  430.516   16.858  203.149   6.9014  207.326   4.0657 -4.177139 8.009969 
1 1 1   19    2    8 f  152.340   2.5944  230.027   7.3077  238.648   13.253  226.261   8.7597  154.329   4.2938  150.351   2.9131 3.978058 5.188734 
1 1 1   19    2    9 o  151.454   2.5790  227.733   7.2673  235.171   13.015  224.363   8.7602  153.194   4.2479  149.714   2.9256 3.480179 5.157940 
1 1 1   19    2   10 o  102.473   2.1511  105.084   4.3788  105.503   6.5927  104.753   5.8574  102.649   3.2113  102.297   2.8629 0.3523407 4.302166 
1 1 1   19    2   11 o   67.151   2.4077   45.156   3.2331   45.605   4.6221   44.726   4.5241   67.477   3.4249   66.824   3.3851 0.6526489 4.815491 
1 1 1   19    2   12 o  170.696   2.3316  290.632   7.8544  299.088   12.217  284.674   10.255  172.784   3.5352  168.609   3.0410 4.175034 4.663215 
1 1 1   19    2   13 f  220.625   2.7766  489.236   12.192  502.652   16.584  473.455   17.987  223.955   3.7025  217.295   4.1387 6.660416 5.553140 
1 1 1   19    2   14 o  111.730   1.9202  124.672   4.2850  133.369   6.2369  116.897   5.8971  115.412   2.7020  108.048   2.7289 7.363174 3.840300 
1 1 1   19    2   15 o  144.784   2.1632  210.061   6.2124  209.379   9.4004  210.589   8.2775  144.559   3.2514  145.009   2.8541 -0.4494476 4.326403 
1 1 1   19    2   16 o   97.997   2.0841   95.537   4.0137   92.772   5.1788   99.696   6.3515   96.248   2.6904   99.746   3.1838 -3.498199 4.168295 
1 1 1   19    2   17 f  191.525   2.4858  368.238   9.4442  371.390   12.608  364.208   14.256  192.493   3.2749  190.557   3.7405 1.936951 4.971560 
1 1 1   19    2   18 o  123.581   2.0259  153.067   4.9752  153.324   6.6726  152.746   7.4658  123.713   2.6968  123.451   3.0238 0.2620621 4.051716 
1 1 1   19    2   19 o  130.212   2.3538  169.752   6.1246  178.081   8.8802  162.196   8.4583  133.253   3.3321  127.172   3.3255 6.081245 4.707659 
1 1 1   19    2   20 o   89.940   2.1035   81.206   3.7604   80.042   5.6188   82.150   5.0608   89.342   3.1446   90.537   2.7949 -1.194984 4.207080 
1 1 1   19    2   21 o  126.931   2.0267  161.549   5.1368  149.958   7.2135  173.473   7.3167  122.302   2.9491  131.560   2.7808 -9.258568 4.053351 
1 1 1   19    2   22 o  133.472   1.9624  178.535   5.2371  174.097   7.3130  183.207   7.5035  131.770   2.7749  135.174   2.7755 -3.403839 3.924731 
1 1 1   19    2   23 o   75.285   2.1516   56.667   3.2275   64.012   4.7050   50.139   4.4357   79.884   2.9449   70.685   3.1377 9.199211 4.303200 
1 1 1   19    2   24 o  105.994   2.2404  112.238   4.7360  124.111   6.9785  102.100   6.4482  111.167   3.1388  100.821   3.1979 10.34651 4.480861 
1 1 1   19    2   25 o  123.788   1.9380  153.215   4.7857  146.182   6.4917  161.587   7.0828  120.696   2.6893  126.879   2.7912 -6.183289 3.875921 
1 1 1   19    2   26 o  132.111   2.4739  176.274   5.9998  177.014   7.1900  174.576   10.888  132.760   2.7079  131.463   4.1409 1.296204 4.947728 
1 1 1   19    2   27 o  117.534   2.2876  139.257   5.3745  141.721   7.5234  136.690   7.6805  118.613   3.1714  116.454   3.2976 2.158585 4.575177 
1 1 1   19    2   28 o   93.698   2.0532   86.979   3.7567   95.245   6.1146   81.966   4.7613   97.150   3.1470   90.246   2.6379 6.904472 4.106381 
1 1 1   19    2   29 o   61.411   2.2661   38.065   2.7776   39.569   4.0870   36.773   3.7865   62.521   3.2685   60.301   3.1397 2.220531 4.532160 
1 1 1   19    2   30 o   78.883   2.4167   63.753   3.7524   60.936   5.7706   65.816   4.9391   77.226   3.7362   80.539   3.0663 -3.313080 4.833360 
1 1 1   19    2   31 o   66.121   2.4468   44.802   3.2265   46.060   4.4396   43.394   4.6971   67.172   3.3047   65.071   3.6092 2.100960 4.893585 
1 1 1   19    2   32 o   50.188   2.7948   26.157   2.7984   27.767   3.9185   24.481   3.9977   51.843   3.7792   48.533   4.1185 3.309574 5.589684 
1 1 1   19    2   33 o   32.852   6.7757   14.736   4.5902   15.918   5.1930   10.513   9.8157   36.971   7.2825   28.734   11.428 8.236797 13.55136 
1 1 1   19    2   34 o   21.624   7.0235   0.0897   6.9111   3.0330   10.212  -2.3973   9.3873   23.196   10.449   20.052   9.3882 3.144049 14.04691 
1 1 1   19    2   35 o   21.700   10.012   0.0000   0.0000  ?   ?    1.5507   10.161  ?   ?    21.700   10.012      ?      ? 
1 1 1   19    3    0 o  448.730   8.4834  2038.79   72.090  2060.52   89.132  1997.68  122.585  452.767   9.8534  444.694   13.812 0.000000 0.000000 
1 1 1   19    3    1 o  174.660   2.4396  304.592   8.4198  300.612   11.048  310.108   13.004  173.314   3.1873  176.006   3.6943 -2.692627 4.879209 
1 1 1   19    3    2 o  136.993   2.2572  188.017   6.1298  189.342   8.1604  186.300   9.2861  137.555   2.9662  136.431   3.4032 1.124130 4.514476 
1 1 1   19    3    3 o  360.089   4.2672  1301.24   30.447  1307.09   40.455  1293.60   46.240  361.094   5.6017  359.085   6.4387 2.009369 8.534339 
1 1 1   19    3    4 o  248.058   3.0693  616.770   15.095  620.294   20.099  612.211   22.863  248.896   4.0377  247.220   4.6239 1.676529 6.138695 
1 1 1   19    3    5 o  271.749   3.0693  739.410   16.678  749.285   23.876  729.998   23.308  273.518   4.3646  269.979   4.3166 3.538605 6.138652 
1 1 1   19    3    6 f   62.735   3.1053   39.200   3.8360   38.197   4.9753   40.672   6.0237   61.759   4.0279   63.712   4.7273 -1.952106 6.210630 
1 1 1   19    3    7 o  165.566   2.5073  274.294   8.2998  281.420   11.924  267.598   11.560  167.650   3.5563  163.482   3.5354 4.167877 5.014646 
1 1 1   19    3    8 o  212.554   3.0572  451.816   12.284  455.515   21.207  449.948   15.069  213.136   4.9749  211.971   3.5546 1.164658 6.114323 
1 1 1   19    3    9 o  174.662   2.7257  309.245   9.0401  293.716   15.224  317.703   11.235  171.185   4.4466  178.139   3.1536 -6.954605 5.451384 
1 1 1   19    3   10 o   93.339   2.0872   87.176   3.8938   88.353   5.6239   86.091   5.3965   93.943   2.9933   92.735   2.9096 1.207573 4.174387 
1 1 1   19    3   11 o   84.926   2.6545   69.986   4.1690   78.224   7.6839   66.550   4.9630   88.327   4.3497   81.525   3.0439 6.801895 5.308975 
1 1 1   19    3   12 o  204.723   2.6546  419.998   10.727  419.918   16.561  420.055   14.080  204.671   4.0457  204.773   3.4380 -0.1020660 5.309188 
1 1 1   19    3   13 o  193.562   2.6984  375.548   10.446  375.102   14.780  375.993   14.766  193.447   3.8203  193.677   3.8121 -0.2305908 5.396894 
1 1 1   19    3   14 o  133.743   2.1003  179.676   5.5983  187.082   7.7048  171.394   8.1481  136.682   2.8185  130.805   3.1146 5.876572 4.200590 
1 1 1   19    3   15 o   60.747   2.6605   37.318   3.2030   33.765   4.7078   40.380   4.3705   58.019   4.0571   63.476   3.4427 -5.456242 5.320934 
1 1 1   19    3   16 o  229.845   2.8665  531.785   13.103  548.621   17.788  511.810   19.375  233.882   3.8027  225.809   4.2902 8.073212 5.732930 
1 1 1   19    3   17 o  208.405   2.6554  436.767   11.004  446.872   14.884  424.584   16.342  211.108   3.5251  205.701   3.9723 5.406677 5.310852 
1 1 1   19    3   18 o  144.459   2.0023  209.096   5.7846  208.563   8.1303  209.642   8.2319  144.274   2.8177  144.644   2.8456 -0.3698578 4.004571 
1 1 1   19    3   19 o  128.811   2.3327  166.349   6.0072  168.359   8.6347  164.463   8.3628  129.561   3.3323  128.061   3.2652 1.500519 4.665335 
1 1 1   19    3   20 o  106.550   2.0312  113.136   4.2943  108.883   5.6801  118.810   6.5607  104.239   2.7246  108.862   3.0133 -4.622803 4.062449 
1 1 1   19    3   21 o  142.867   2.3613  205.098   6.5011  203.620   10.719  205.958   8.1765  142.395   3.7640  143.339   2.8522 -0.9433136 4.722536 
1 1 1   19    3   22 o   64.924   2.3644   42.320   3.0693   40.980   4.3284   43.676   4.3529   63.887   3.3875   65.962   3.2995 -2.074692 4.728888 
1 1 1   19    3   23 o  100.578   1.9600  101.237   3.9376   97.598   5.4040  105.355   5.7493   98.659   2.7387  102.497   2.8046 -3.838699 3.920022 
1 1 1   19    3   24 o   53.262   3.2432   28.332   3.4344   25.914   4.5643   31.488   5.2142   50.679   4.5031   55.845   4.6684 -5.166290 6.486321 
1 1 1   19    3   25 o   95.939   1.9232   92.385   3.6893   92.747   5.1647   92.009   5.2720   96.135   2.6861   95.743   2.7532 0.3920288 3.846471 
1 1 1   19    3   26 o   93.945   2.0531   88.867   3.8363   90.262   5.1835   87.178   5.7044   94.789   2.7343   93.101   3.0635 1.687424 4.106253 
1 1 1   19    3   27 o   93.603   2.0803   86.410   3.7544   94.672   6.3203   81.905   4.6671   96.924   3.2604   90.281   2.5847 6.643051 4.160669 
1 1 1   19    3   28 o   64.872   2.1712   42.500   2.8143   40.963   4.0141   43.987   3.9469   63.702   3.1507   66.042   2.9881 -2.340286 4.342330 
1 1 1   19    3   29 o  116.172   1.8605  135.951   4.3205  130.271   6.0226  141.973   6.2016  113.667   2.6492  118.676   2.6128 -5.008919 3.720913 
1 1 1   19    3   30 o   38.219   3.2122   14.987   2.4379   14.315   3.2319   15.873   3.7135   37.287   4.3337   39.152   4.7425 -1.864529 6.424346 
1 1 1   19    3   31 o   21.144   5.1043   4.5790   2.6149   3.3114   3.5403   6.1008   3.8790   18.899   7.0237   23.389   7.4082 -4.490013 10.20857 
1 1 1   19    3   32 o   28.338   5.0625   9.4587   2.8459   10.145   3.6482   8.3920   4.5487   30.028   6.2781   26.648   7.9437 3.380159 10.12509 
1 1 1   19    3   33 o   57.641   5.7295   40.815   5.0327   42.454   5.7281   35.266   10.538   63.452   4.5137   51.830   10.533 11.62235 11.45904 
1 1 1   19    3   34 o   22.749   6.4924   5.6246   4.3742   6.7737   4.9211   1.2994   9.5472   23.603   8.3362   21.895   9.9556 1.707939 12.98489 
1 1 1   19    3   35 o   22.676   10.241   0.0000   0.0000  ?   ?    3.9679   9.8733  ?   ?    22.676   10.241      ?      ? 
1 1 1   19    4    0 o   96.230   3.2648   94.025   6.1961  100.295   8.4150   86.599   9.1572   99.845   4.2304   92.616   4.9739 0.000000 0.000000 
1 1 1   19    4    1 o  266.790   3.0237  712.729   16.133  718.095   22.965  707.501   22.669  267.781   4.2881  265.800   4.2643 1.980560 6.047496 
1 1 1   19    4    2 o  143.952   2.1162  207.356   6.0925  209.458   8.6512  205.288   8.5813  144.676   2.9898  143.228   2.9957 1.447693 4.232406 
1 1 1   19    4    3 o  270.209   3.3016  729.274   17.598  718.864   22.983  744.029   27.362  267.921   4.2891  272.497   5.0205 -4.575684 6.603162 
1 1 1   19    4    4 o  219.241   2.7974  480.447   12.117  476.030   15.908  486.552   18.702  218.064   3.6476  220.419   4.2424 -2.354980 5.594892 
1 1 1   19    4    5 o  284.684   3.9307  810.468   21.027  806.426   25.636  818.775   36.754  283.729   4.5177  285.638   6.4337 -1.908813 7.861429 
1 1 1   19    4    6 o  157.841   2.3162  249.036   7.2201  247.177   9.4717  251.614   11.155  157.152   3.0136  158.531   3.5183 -1.379425 4.632493 
1 1 1   19    4    7 o  203.144   2.6279  411.402   10.518  423.976   16.458  402.719   13.676  205.732   3.9997  200.555   3.4095 5.177505 5.255709 
1 1 1   19    4    8 o  194.581   2.8621  375.579   10.431  389.948   18.470  368.850   12.639  197.226   4.6825  191.937   3.2926 5.289139 5.724250 
1 1 1   19    4    9 o   60.045   2.7122   36.142   3.2429   31.866   4.5307   40.634   4.6439   56.396   4.0168   63.695   3.6454 -7.298542 5.424382 
1 1 1   19    4   10 o  168.326   2.3574  284.506   7.8440  278.664   11.980  288.890   10.378  166.790   3.5914  169.862   3.0548 -3.072876 4.714823 
1 1 1   19    4   11 o  136.876   1.9976  187.563   5.4682  187.844   7.7807  187.288   7.6867  136.977   2.8401  136.776   2.8100 0.2013702 3.995272 
1 1 1   19    4   12 f  227.973   2.6377  520.548   12.022  529.983   17.293  511.723   16.725  229.968   3.7599  225.979   3.7005 3.989014 5.275459 
1 1 1   19    4   13 o   77.433   2.1505   60.053   3.3303   60.603   4.7055   59.502   4.7141   77.788   3.0246   77.077   3.0580 0.7111206 4.301100 
1 1 1   19    4   14 o   84.667   2.1661   71.606   3.6535   73.968   5.4488   69.676   4.9245   85.927   3.1706   83.407   2.9521 2.520271 4.332154 
1 1 1   19    4   15 o   98.373   3.2568   94.800   5.2414  101.291   11.549   93.117   5.8821  100.332   5.7552   96.413   3.0505 3.919403 6.513682 
1 1 1   19    4   16 o  156.803   2.6859  246.709   8.3219  247.266   10.960  245.951   12.789  157.049   3.4892  156.557   4.0844 0.4913330 5.371867 
1 1 1   19    4   17 o   78.735   2.0785   62.052   3.2705   60.672   4.5202   63.568   4.7378   77.819   2.9043   79.651   2.9741 -1.832199 4.156950 
1 1 1   19    4   18 o  194.955   2.3507  380.980   9.1627  387.117   13.154  375.197   12.770  196.475   3.3476  193.434   3.3009 3.041077 4.701305 
1 1 1   19    4   19 o  158.546   2.2925  248.244   7.0346  267.054   11.692  237.571   8.8070  163.132   3.5835  153.961   2.8601 9.170303 4.584999 
1 1 1   19    4   20 o  104.798   2.0128  109.792   4.1927  112.563   6.3245  107.619   5.6000  105.964   2.9843  103.633   2.7018 2.330093 4.025652 
1 1 1   19    4   21 o   36.207   4.3979   14.417   2.9467   9.0792   4.4195   18.688   3.9538   29.322   7.5045   43.092   4.5877 -13.76953 8.795711 
1 1 1   19    4   22 o  121.415   1.9343  145.527   4.6565  165.944   7.1826  130.724   6.1159  128.642   2.7917  114.189   2.6780 14.45242 3.868501 
1 1 1   19    4   23 o  107.827   2.0475  116.092   4.3541  113.526   5.6735  119.770   6.7914  106.409   2.6659  109.245   3.1083 -2.836006 4.094964 
1 1 1   19    4   24 o   65.336   2.6608   43.101   3.4638   46.857   4.8618   39.230   4.9361   68.257   3.5614   62.414   3.9543 5.842884 5.321603 
1 1 1   19    4   25 o   58.304   2.6154   34.650   3.0099   38.030   4.0814   30.621   4.4566   61.498   3.3183   55.109   4.0434 6.388500 5.230700 
1 1 1   19    4   26 o  117.137   1.8961  137.651   4.4387  143.956   6.4229  131.886   6.1413  119.701   2.6829  114.574   2.6800 5.127113 3.792160 
1 1 1   19    4   27 o   30.653   3.8989   9.7820   2.3300   10.090   3.1916   9.4305   3.4095   31.468   5.0711   29.839   5.9237 1.629292 7.797808 
1 1 1   19    4   28 o   56.492   2.4826   32.199   2.8005   34.441   4.0952   30.229   3.8382   58.334   3.5101   54.650   3.5116 3.684032 4.965148 
1 1 1   19    4   29 o   54.801   2.5547   30.269   2.7486   31.774   4.3655   29.280   3.5379   55.847   3.9085   53.755   3.2908 2.092262 5.109333 
1 1 1   19    4   30 o   57.927   2.3502   33.879   2.7089   31.601   3.6144   36.799   4.0918   55.747   3.2417   60.107   3.4038 -4.359673 4.700490 
1 1 1   19    4   31 o   55.449   2.6355   31.658   2.9144   33.203   4.0444   29.989   4.2034   56.927   3.5523   53.971   3.8941 2.955647 5.270959 
1 1 1   19    4   32 o   57.020   2.9317   34.083   3.2291   34.831   4.1026   32.866   5.2350   58.159   3.5271   55.881   4.6840 2.278122 5.863488 
1 1 1   19    4   33 o   23.134   6.6555   5.2434   4.4474   5.8982   5.0260   2.8808   9.5472   22.918   8.3913   23.350   10.333 -0.4318962 13.31105 
1 1 1   19    4   34 o   17.279   5.6884  -2.8381   4.8332   0.9586   5.5416 -14.9059   9.8797   18.111   7.9559   16.448   8.1324 1.662931 11.37686 
1 1 1   19    4   35 o   19.861   9.4598   0.0000   0.0000  ?   ?   -3.1059   10.270  ?   ?    19.861   9.4598      ?      ? 
1 1 1   19    5    0 o  166.647   3.1427  278.420   10.447  276.330   14.430  280.722   15.145  165.999   4.3530  167.296   4.5339 0.000000 0.000000 
1 1 1   19    5    1 o  500.322   5.4242  2514.93   54.277  2517.15   76.813  2512.71   76.707  500.542   7.6730  500.102   7.6691 0.4398499 10.84847 
1 1 1   19    5    2 o  255.338   2.9153  652.649   14.884  643.520   20.779  662.271   21.331  253.506   4.0983  257.169   4.1474 -3.662750 5.830668 
1 1 1   19    5    3 o  129.089   2.0558  166.707   5.3058  168.474   7.6220  165.046   7.3904  129.752   2.9372  128.427   2.8773 1.325211 4.111647 
1 1 1   19    5    4 o  280.712   3.8930  772.901   20.045  748.344   23.797  832.897   37.195  273.337   4.3530  288.087   6.4556 -14.74957 7.786063 
1 1 1   19    5    5 o  300.835   4.3218  911.274   25.603  926.779   33.561  889.687   39.599  304.002   5.5198  297.667   6.6516 6.334778 8.643641 
1 1 1   19    5    6 o  202.774   2.6203  412.038   10.531  409.600   15.980  413.909   14.000  202.224   3.9512  203.324   3.4428 -1.100067 5.240685 
1 1 1   19    5    7 o  313.957   3.7641  986.257   23.313  1004.04   36.222  973.682   30.461  316.289   5.7261  311.625   4.8874 4.664459 7.528273 
1 1 1   19    5    8 o  138.542   2.1860  191.054   5.9833  185.424   7.8203  199.002   9.2919  136.105   2.8729  140.979   3.2955 -4.873901 4.371932 
1 1 1   19    5    9 o  137.939   2.1698  187.960   5.8792  177.880   7.5442  203.548   9.3817  133.305   2.8297  142.574   3.2901 -9.268784 4.339603 
1 1 1   19    5   10 o  237.634   3.3535  573.855   15.263  539.904   25.158  593.628   19.199  231.885   5.4247  243.382   3.9443 -11.49706 6.707074 
1 1 1   19    5   11 o   50.426   2.9840   25.564   2.9898   22.018   4.1954   29.223   4.2618   46.855   4.4770   53.997   3.9463 -7.142220 5.968012 
1 1 1   19    5   12 o  141.558   1.9895  200.599   5.6319  196.124   7.9109  205.198   8.0195  139.957   2.8262  143.159   2.8009 -3.202576 3.978995 
1 1 1   19    5   13 o  171.544   2.1802  294.343   7.4729  303.880   10.860  285.767   10.299  174.176   3.1176  168.911   3.0485 5.264587 4.360429 
1 1 1   19    5   14 o  281.293   3.1532  794.090   17.739  790.052   24.991  798.191   25.184  280.573   4.4536  282.012   4.4651 -1.438873 6.306455 
1 1 1   19    5   15 f  151.102   2.5503  228.347   7.5871  225.844   9.8699  231.964   11.862  150.124   3.2872  152.080   3.9000 -1.955826 5.100566 
1 1 1   19    5   16 o  153.173   3.3083  235.162   10.135  235.162   10.135  ?   ?   153.173   3.3083  ?   ?       ?      ? 
1 1 1   19    5   17 o  115.647   1.9168  133.649   4.4279  125.805   6.0981  142.396   6.4399  112.066   2.7208  119.228   2.7007 -7.162064 3.833559 
1 1 1   19    5   18 o  155.331   2.1834  240.372   6.6970  250.970   10.424  232.922   8.7392  158.202   3.2945  152.459   2.8661 5.743393 4.366745 
1 1 1   19    5   19 o  109.926   1.8854  120.810   4.1406  114.571   5.7033  127.764   6.0210  106.931   2.6668  112.921   2.6660 -5.989059 3.770867 
1 1 1   19    5   20 o  112.411   2.1452  126.801   4.6865  126.217   7.5729  127.163   5.9662  112.166   3.3757  112.655   2.6480 -0.4891739 4.290398 
1 1 1   19    5   21 o   40.859   3.4165   16.751   2.7850   18.476   4.0741   15.238   3.8159   42.831   4.7560   38.888   4.9063 3.942928 6.833089 
1 1 1   19    5   22 o   70.249   2.3627   49.721   3.2745   48.435   5.0290   50.667   4.3143   69.433   3.6215   71.064   3.0355 -1.631004 4.725402 
1 1 1   19    5   23 o  167.914   2.1632  281.391   7.2360  300.305   10.832  266.148   9.7240  172.967   3.1312  162.861   2.9854 10.10579 4.326309 
1 1 1   19    5   24 o  152.288   2.3967  232.705   7.2926  243.072   10.601  223.393   10.048  155.497   3.4087  149.079   3.3700 6.418503 4.793328 
1 1 1   19    5   25 o   68.941   2.4298   48.309   3.2827   50.548   4.2955   45.167   5.0898   70.928   3.0281   66.955   3.8009 3.973053 4.859616 
1 1 1   19    5   26 o   44.333   3.1465   19.793   2.7805   18.039   3.7616   21.905   4.1285   42.181   4.4588   46.484   4.4408 -4.303017 6.292958 
1 1 1   19    5   27 o   75.634   2.0008   57.553   3.0252   59.808   4.2965   55.336   4.2602   77.110   2.7860   74.157   2.8724 2.952660 4.001560 
1 1 1   19    5   28 o  127.609   1.9129  163.991   4.8808  161.511   6.8106  166.611   6.9981  126.623   2.6893  128.595   2.7210 -1.972588 3.825734 
1 1 1   19    5   29 o   56.672   2.2401   32.539   2.5387   31.854   3.5868   33.227   3.5937   56.067   3.1986   57.277   3.1371 -1.209980 4.480248 
1 1 1   19    5   30 o   50.250   2.7547   25.814   2.7649   24.156   3.8130   27.653   4.0150   48.542   3.9275   51.958   3.8637 -3.415581 5.509460 
1 1 1   19    5   31 o   26.175   5.4795   7.6180   2.9824   6.8541   3.7329   8.9663   4.9591   24.615   7.1565   27.735   8.2998 -3.119833 10.95908 
1 1 1   19    5   32 o   24.010   5.6980   6.4764   3.0378   6.3620   3.5889   6.7655   5.7046   23.533   7.0643   24.488   8.9424 -0.9547577 11.39609 
1 1 1   19    5   33 o   33.551   6.7758   15.626   4.6303   16.769   5.2552   11.657   9.7902   37.864   7.1994   29.238   11.481 8.625977 13.55152 
1 1 1   19    5   34 o   31.914   9.0103   13.371   6.0026   13.371   6.0026  ?   ?    31.914   9.0103  ?   ?       ?      ? 
1 1 1   19    5   35 o   24.635   10.858   0.0000   0.0000  ?   ?    7.2067   10.398  ?   ?    24.635   10.858      ?      ? 
1 1 1   19    6    0 o  299.515   5.7308  912.664   33.133  855.600   53.318  948.565   42.290  291.573   9.1631  307.457   6.8851 0.000000 0.000000 
1 1 1   19    6    1 o  129.988   2.3651  168.758   6.1417  161.225   8.4440  177.219   8.9495  126.916   3.3266  133.061   3.3629 -6.145233 4.730272 
1 1 1   19    6    2 o  357.102   4.5318  1279.44   32.362  1293.01   46.221  1266.39   45.325  358.954   6.4383  355.250   6.3793 3.703552 9.063536 
1 1 1   19    6    3 o  245.559   3.2525  603.573   15.962  590.505   22.076  617.891   23.108  242.781   4.5465  248.337   4.6525 -5.555328 6.505090 
1 1 1   19    6    4 o  123.545   2.3338  152.650   5.7640  158.527   8.2933  147.158   8.0168  125.843   3.2951  121.246   3.3060 4.596695 4.667690 
1 1 1   19    6    5 o  192.636   2.7051  370.836   10.409  387.478   15.200  356.144   14.283  196.693   3.8640  188.579   3.7869 8.114868 5.410281 
1 1 1   19    6    6 o  156.251   2.1268  244.281   6.6446  248.811   9.5331  240.001   9.2663  157.658   3.0234  154.843   2.9922 2.814651 4.253681 
1 1 1   19    6    7 o  150.565   2.0957  226.926   6.3108  226.487   8.9112  227.368   8.9386  150.419   2.9621  150.711   2.9655 -0.2922516 4.191439 
1 1 1   19    6    8 o  261.456   2.9651  684.744   15.500  673.903   21.584  696.286   22.271  259.324   4.1617  263.587   4.2246 -4.262909 5.930162 
1 1 1   19    6    9 o  113.031   1.9779  127.885   4.4708  125.116   6.2967  130.700   6.3490  111.796   2.8162  114.265   2.7782 -2.469383 3.955890 
1 1 1   19    6   10 o   93.643   2.3052   88.556   4.1901   84.690   6.7207   91.013   5.3591   91.939   3.6550   95.347   2.8103 -3.407623 4.610482 
1 1 1   19    6   11 o  130.470   2.1069  170.425   5.4483  170.643   8.2806  170.258   7.2350  130.532   3.1719  130.408   2.7740 0.1239777 4.213756 
1 1 1   19    6   12 o  116.401   2.0814  134.830   4.7663  131.143   6.1666  140.302   7.5120  114.450   2.6940  118.351   3.1736 -3.901665 4.162890 
1 1 1   19    6   13 o  188.167   2.4879  353.811   9.2344  348.723   12.059  361.025   14.359  186.568   3.2318  189.766   3.7834 -3.197159 4.975759 
1 1 1   19    6   14 o  152.860   2.2033  233.186   6.6536  239.673   10.307  228.551   8.7123  154.656   3.3322  151.064   2.8837 3.592346 4.406668 
1 1 1   19    6   15 o   79.321   2.2159   62.192   3.4639   58.398   4.4743   67.867   5.4723   76.352   2.9300   82.290   3.3250 -5.937614 4.431793 
1 1 1   19    6   16 o  245.126   3.4138  609.233   15.990  622.729   19.991  585.262   26.642  249.116   4.0123  241.135   5.5243 7.981400 6.827628 
1 1 1   19    6   17 o  158.693   2.0883  251.421   6.6125  266.175   9.7690  238.945   8.9834  162.969   2.9972  154.418   2.9088 8.550720 4.176639 
1 1 1   19    6   18 o   74.543   2.4366   55.863   3.5229   56.259   4.4758   55.218   5.7113   74.920   2.9871   74.167   3.8503 0.7528076 4.873148 
1 1 1   19    6   19 o   52.576   2.7317   27.836   2.8537   23.996   4.0058   31.793   4.0665   48.871   4.0984   56.282   3.6127 -7.411022 5.463317 
1 1 1   19    6   20 o   99.487   1.9335   98.377   3.8309  110.856   5.7115   88.171   5.1651  105.177   2.7152   93.797   2.7533 11.37952 3.866919 
1 1 1   19    6   21 o   66.428   2.3354   43.821   3.0830   51.369   4.6132   37.730   4.1444   71.549   3.2238   61.308   3.3799 10.24006 4.670843 
1 1 1   19    6   22 o  111.016   2.0566  123.592   4.5126  123.753   6.9357  123.473   5.9423  111.053   3.1227  110.978   2.6772 0.7479095E-01 4.113267 
1 1 1   19    6   23 o  114.447   1.9398  130.500   4.4190  140.193   6.6550  122.857   5.9099  118.213   2.8149  110.680   2.6698 7.532349 3.879596 
1 1 1   19    6   24 o  114.273   2.8640  131.661   6.5274  130.262   9.5661  132.880   8.9291  113.670   4.2078  114.876   3.8864 -1.205147 5.728014 
1 1 1   19    6   25 o   57.969   2.8266   32.849   3.1389   37.481   5.4044   30.491   3.8558   60.900   4.4371   55.037   3.5029 5.862827 5.653184 
1 1 1   19    6   26 o  116.179   1.8936  135.341   4.3937  142.253   6.4240  129.266   6.0227  118.955   2.7002  113.404   2.6554 5.550232 3.787107 
1 1 1   19    6   27 o   52.167   2.6187   27.483   2.7306   28.770   3.9284   26.280   3.7983   53.350   3.6817   50.984   3.7250 2.366554 5.237382 
1 1 1   19    6   28 o   42.822   2.9273   18.645   2.4893   21.760   3.6045   15.806   3.4418   46.281   3.8941   39.364   4.3719 6.917557 5.854672 
1 1 1   19    6   29 o   35.006   4.0431   12.966   2.7646   11.894   3.8612   14.094   3.9601   33.204   6.0373   36.807   5.3794 -3.603146 8.086210 
1 1 1   19    6   30 o   78.574   2.5034   63.401   3.8570   61.076   6.0172   65.022   5.0250   77.172   3.8986   79.975   3.1416 -2.803970 5.006870 
1 1 1   19    6   31 o   45.973   3.5799   22.541   3.1312   23.382   3.9240   21.065   5.1955   47.550   4.1262   44.396   5.8513 3.153069 7.159800 
1 1 1   19    6   32 o   62.995   3.5452   41.336   4.4185   36.767   5.7566   47.889   6.8934   58.932   4.8841   67.058   5.1399 -8.126282 7.090332 
1 1 1   19    6   33 o   24.534   6.9848   6.6890   4.9438   7.2771   5.6688   4.8209   10.103   24.575   8.9201   24.492   10.751 0.8325958E-01 13.96967 
1 1 1   19    6   34 o   22.071   6.8273   3.2738   5.0143   2.5118   5.7468   5.7040   10.263   19.545   8.3344   24.597   10.816 -5.051926 13.65466 
1 1 1   19    6   35 o   32.415   7.5353   15.444   5.2967   14.209   6.2111   18.736   10.142   31.993   9.2085   32.836   11.930 -0.8426762 15.07053 
1 1 1   19    7    0 o  255.226   4.9804  660.173   24.441  632.236   39.947  676.888   30.899  250.697   7.9850  259.755   5.9547 0.000000 0.000000 
1 1 1   19    7    1 o  153.668   2.4326  236.321   7.4750  240.611   10.694  232.223   10.453  155.031   3.4490  152.305   3.4314 2.725616 4.865242 
1 1 1   19    7    2 o  136.232   2.3466  185.763   6.3928  187.252   9.1208  184.325   8.9630  136.767   3.3344  135.696   3.3026 1.071579 4.693127 
1 1 1   19    7    3 o   50.249   3.1109   25.305   3.1256   25.852   4.4084   24.751   4.4323   50.797   4.3392   49.701   4.4590 1.096638 6.221807 
1 1 1   19    7    4 o  251.823   2.8719  635.258   14.464  634.310   20.396  636.216   20.514  251.635   4.0528  252.011   4.0700 -0.3759003 5.743702 
1 1 1   19    7    5 o  259.928   3.1844  676.748   16.371  674.440   21.588  679.872   25.115  259.450   4.1603  260.406   4.8222 -0.9566650 6.368821 
1 1 1   19    7    6 o  257.218   3.1523  663.109   16.051  663.035   21.236  663.208   24.513  257.243   4.1275  257.193   4.7656 0.5010986E-01 6.304529 
1 1 1   19    7    7 o  189.923   2.3200  361.141   8.8117  358.557   12.375  363.798   12.550  189.234   3.2698  190.611   3.2920 -1.376556 4.639930 
1 1 1   19    7    8 o  118.137   1.9632  139.298   4.6316  131.626   6.3491  148.024   6.7715  114.671   2.7684  121.604   2.7843 -6.932846 3.926345 
1 1 1   19    7    9 o  180.904   2.2490  327.564   8.1342  333.905   11.690  321.612   11.326  182.598   3.2009  179.209   3.1599 3.389420 4.497913 
1 1 1   19    7   10 o  181.840   2.4724  331.542   8.8751  329.412   13.674  333.093   11.666  181.308   3.7710  182.372   3.1985 -1.063507 4.944750 
1 1 1   19    7   11 o   63.404   2.4497   40.254   3.1016   37.245   4.3294   43.426   4.4455   60.969   3.5505   65.839   3.3760 -4.870441 4.899328 
1 1 1   19    7   12 o  163.517   2.2769  267.049   7.3519  272.838   11.393  262.919   9.6237  165.009   3.4523  162.025   2.9698 2.983994 4.553892 
1 1 1   19    7   13 o  203.781   2.4251  415.111   9.8682  398.271   13.502  434.424   14.459  199.360   3.3863  208.201   3.4723 -8.840805 4.850127 
1 1 1   19    7   14 o  150.142   2.3190  225.725   6.9610  219.569   9.6885  232.294   10.008  148.028   3.2725  152.256   3.2866 -4.227768 4.637987 
1 1 1   19    7   15 o   39.582   3.5103   15.790   2.7671   16.288   3.7807   15.216   4.0609   40.266   4.6947   38.897   5.2201 1.368378 7.020644 
1 1 1   19    7   16 o   78.970   2.2782   62.409   3.5278   62.007   4.5535   63.012   5.5795   78.671   2.8940   79.270   3.5193 -0.5992661 4.556383 
1 1 1   19    7   17 o  202.266   2.9632  403.582   11.082  392.170   13.250  430.152   20.217  197.753   3.3501  206.779   4.8886 -9.025970 5.926363 
1 1 1   19    7   18 o   88.217   2.3372   78.406   4.0390   79.877   5.2373   76.248   6.3447   89.270   2.9334   87.164   3.6395 2.106071 4.674464 
1 1 1   19    7   19 o  118.128   1.8908  138.296   4.4392  126.478   5.8899  153.837   6.7544  112.354   2.6212  123.902   2.7257 -11.54809 3.781511 
1 1 1   19    7   20 o  116.265   1.9188  134.344   4.4430  150.890   6.6335  120.883   5.9832  122.704   2.7031  109.826   2.7240 12.87840 3.837522 
1 1 1   19    7   21 o   78.506   2.0790   61.671   3.2569   67.831   4.7222   56.082   4.4979   82.242   2.8709   74.770   3.0078 7.471550 4.158001 
1 1 1   19    7   22 o  114.483   2.1736  131.331   4.8691  130.669   6.2608  132.344   7.7457  114.158   2.7422  114.808   3.3733 -0.6502991 4.347271 
1 1 1   19    7   23 o  142.269   2.3772  203.412   6.7603  203.924   9.4106  202.865   9.7179  142.466   3.3028  142.072   3.4201 0.3943481 4.754482 
1 1 1   19    7   24 o   66.550   2.9143   44.642   3.8619   50.360   5.5497   39.273   5.3776   70.706   3.9244   62.394   4.3094 8.312515 5.828561 
1 1 1   19    7   25 o   69.587   2.2434   48.715   3.1151   44.519   4.3653   53.070   4.4468   66.519   3.2812   72.656   3.0602 -6.136681 4.486802 
1 1 1   19    7   26 o  121.077   2.1751  145.834   5.2178  160.291   8.0723  135.459   6.8385  126.135   3.1999  116.020   2.9471 10.11574 4.350253 
1 1 1   19    7   27 o  130.683   2.1690  173.052   5.5836  166.809   8.5918  177.616   7.3465  128.534   3.3422  132.833   2.7653 -4.299194 4.337926 
1 1 1   19    7   28 o   53.017   2.4773   28.471   2.6254   27.188   3.6718   29.813   3.7552   51.787   3.5451   54.246   3.4613 -2.459003 4.954620 
1 1 1   19    7   29 o   27.826   4.5269   9.1316   2.5268   5.1945   4.1590   11.435   3.1812   22.398   7.6872   33.255   4.7831 -10.85668 9.053804 
1 1 1   19    7   30 o   42.224   6.9179   23.426   5.1992   16.473   10.948   25.451   5.9080   35.566   12.446   48.881   6.0432 -13.31535 13.83575 
1 1 1   19    7   31 o   21.878   5.4118   5.0721   2.8618   4.9595   3.6153   5.2609   4.6834   21.366   7.1682   22.390   8.1098 -1.023922 10.82367 
1 1 1   19    7   32 o   34.159   5.2870   13.639   3.5310   16.890   5.1362   10.726   4.8623   38.433   6.9357   29.884   7.9817 8.548437 10.57407 
1 1 1   19    7   33 o   41.217   6.8497   19.452   5.6464   19.452   5.6464  ?   ?    41.217   6.8497  ?   ?       ?      ? 
1 1 1   19    7   34 o   39.370   7.0126   18.022   4.9924   13.812   5.7520   30.880   10.052   32.554   8.6751   46.186   11.020 -13.63215 14.02516 
1 1 1   19    7   35 o   30.998   11.727   0.0000   0.0000  ?   ?    16.965   9.9692  ?   ?    30.998   11.727      ?      ? 
1 1 1   19    8    0 o  315.533   4.9529  998.326   31.188  972.718   42.923  1026.97   45.394  311.264   6.9025  319.801   7.1050 0.000000 0.000000 
1 1 1   19    8    1 o  204.424   2.4548  418.292   10.035  425.105   14.368  411.806   14.020  206.047   3.4866  202.801   3.4566 3.246414 4.909665 
1 1 1   19    8    2 o  304.584   3.3908  929.981   20.655  935.536   29.357  924.535   29.066  305.483   4.8050  303.685   4.7855 1.798340 6.781518 
1 1 1   19    8    3 f  280.888   3.1482  790.535   17.682  781.820   24.723  799.662   25.301  279.307   4.4258  282.469   4.4785 -3.161743 6.296380 
1 1 1   19    8    4 o  163.684   2.1475  267.976   7.0256  262.320   9.7228  274.157   10.163  161.880   3.0031  165.488   3.0707 -3.608002 4.295079 
1 1 1   19    8    5 f  138.660   2.0108  192.447   5.5763  192.222   7.9014  192.670   7.8709  138.579   2.8509  138.741   2.8365 -0.1622314 4.021621 
1 1 1   19    8    6 o  143.587   2.1935  204.901   6.2025  198.172   8.0352  214.823   9.7565  140.704   2.8554  146.470   3.3306 -5.766006 4.387001 
1 1 1   19    8    7 o   57.573   2.7410   33.227   3.1486   33.451   4.3141   32.973   4.6056   57.784   3.7330   57.361   4.0146 0.4225807 5.481957 
1 1 1   19    8    8 o  165.215   2.1268  273.161   7.0254  279.556   10.085  267.132   9.7922  167.092   3.0178  163.339   2.9975 3.753952 4.253523 
1 1 1   19    8    9 o   73.558   2.2383   54.061   3.2885   50.491   4.5365   58.014   4.7739   71.004   3.1945   76.112   3.1361 -5.108437 4.476625 
1 1 1   19    8   10 f  189.384   2.5215  359.955   9.4317  355.537   14.483  363.209   12.429  188.343   3.8447  190.424   3.2634 -2.081467 5.042995 
1 1 1   19    8   11 o  151.922   2.0360  231.110   6.1857  230.004   8.6888  232.247   8.8083  151.555   2.8665  152.290   2.8920 -0.7352905 4.071920 
1 1 1   19    8   12 o   62.150   2.4922   38.588   3.0866   34.224   4.2469   43.474   4.4939   58.433   3.6340   65.867   3.4113 -7.433826 4.984316 
1 1 1   19    8   13 o  141.980   2.2731  201.871   6.4529  195.573   9.0227  208.465   9.2323  139.713   3.2290  144.247   3.2002 -4.533981 4.546174 
1 1 1   19    8   14 o  172.732   2.3611  296.611   8.0163  311.790   12.695  286.545   10.338  176.346   3.5996  169.118   3.0564 7.228592 4.722126 
1 1 1   19    8   15 o  156.169   2.0520  244.210   6.4074  249.317   9.1918  239.382   8.9365  157.755   2.9133  154.582   2.8905 3.173035 4.103980 
1 1 1   19    8   16 o  152.311   2.2171  229.615   6.6082  219.179   8.4254  246.296   10.652  147.902   2.8483  156.720   3.3985 -8.817627 4.434215 
1 1 1   19    8   17 o  132.762   1.9720  176.320   5.2316  186.425   7.5641  167.054   7.2436  136.404   2.7727  129.120   2.8050 7.284164 3.944070 
1 1 1   19    8   18 o   68.106   2.4997   47.248   3.3201   50.177   4.3259   43.050   5.1792   70.743   3.0575   65.469   3.9555 5.274033 4.999404 
1 1 1   19    8   19 o   51.600   2.6959   26.403   2.7633   22.799   3.6937   30.983   4.1642   47.647   3.8761   55.552   3.7480 -7.905262 5.391868 
1 1 1   19    8   20 o  173.239   2.1901  300.795   7.5851  309.425   10.915  292.736   10.548  175.638   3.1073  170.839   3.0871 4.798889 4.380150 
1 1 1   19    8   21 o   60.398   2.6859   36.746   3.1955   37.141   4.1847   36.194   4.9490   60.816   3.4405   59.980   4.1255 0.8351936 5.371872 
1 1 1   19    8   22 o  100.433   2.1344  101.889   4.2392  106.400   5.6657   96.150   6.3898  103.005   2.7502   97.861   3.2647 5.143700 4.268748 
1 1 1   19    8   23 o  116.272   2.4632  136.778   5.6503  130.365   8.6204  141.608   7.4815  113.810   3.7872  118.734   3.1505 -4.923744 4.926342 
1 1 1   19    8   24 o   66.113   2.4839   44.059   3.2636   44.708   4.3940   43.261   4.8740   66.682   3.2948   65.545   3.7180 1.136734 4.967824 
1 1 1   19    8   25 o  105.804   1.9107  112.110   4.0362  118.803   5.9222  106.305   5.5156  108.740   2.7231  102.868   2.6809 5.871483 3.821334 
1 1 1   19    8   26 o   53.944   2.5417   28.388   2.6957   36.071   4.2874   23.365   3.4666   59.779   3.5861   48.109   3.6028 11.66959 5.083338 
1 1 1   19    8   27 o   64.336   2.4022   41.565   3.0769   36.492   4.1797   47.566   4.5461   60.063   3.4795   68.609   3.3130 -8.546474 4.804450 
1 1 1   19    8   28 o   58.895   2.2739   35.115   2.6778   34.479   3.8048   35.739   3.7693   58.357   3.2599   59.433   3.1711 -1.076820 4.547841 
1 1 1   19    8   29 o   32.089   3.6747   10.904   2.2961   10.033   3.2869   11.734   3.2088   30.515   5.5944   33.662   4.7662 -3.146395 7.349394 
1 1 1   19    8   30 o   49.304   3.4548   26.220   3.2290   28.533   4.0960   22.423   5.2484   52.662   3.8889   45.946   5.7114 6.716000 6.909683 
1 1 1   19    8   31 o   46.146   6.2311   26.407   4.6993   27.445   5.3883   23.110   9.6047   50.770   5.3065   41.523   11.276 9.246872 12.46220 
1 1 1   19    8   32 o   41.801   4.5669   19.242   3.7996   20.648   5.7219   18.132   5.0817   43.037   6.6477   40.565   6.2637 2.472015 9.133744 
1 1 1   19    8   34 o   29.415   7.1378   7.8120   4.9688   1.9312   5.7315   25.604   9.9692   18.755   8.1658   40.074   11.709 -21.31884 14.27554 
1 1 1   19    8   35 o   33.801   7.4699   17.592   5.2302   16.498   6.0269   20.930   10.526   34.593   8.7104   33.008   12.138 1.584339 14.93971 
1 1 1   19    9    0 o  183.965   3.2415  339.444   11.909  346.373   16.910  332.626   16.774  185.834   4.5558  182.096   4.6124 0.000000 0.000000 
1 1 1   19    9    1 o  122.309   1.9990  149.641   4.8882  153.099   7.0285  146.400   6.8030  123.676   2.8415  120.941   2.8125 2.734818 3.998059 
1 1 1   19    9    2 o  223.921   2.6081  502.158   11.680  499.286   16.419  505.100   16.618  223.274   3.6769  224.568   3.7000 -1.293945 5.216260 
1 1 1   19    9    3 o   87.403   2.1408   76.477   3.7403   76.558   5.2088   76.390   5.3742   87.452   2.9781   87.353   3.0761 0.9940338E-01 4.281552 
1 1 1   19    9    4 o  119.251   1.9987  142.282   4.7659  139.380   6.6540  145.339   6.8294  118.003   2.8194  120.499   2.8338 -2.495430 3.997433 
1 1 1   19    9    5 o   84.071   2.1809   70.742   3.6652   70.096   5.0964   71.434   5.2751   83.675   3.0453   84.467   3.1226 -0.7923660 4.361733 
1 1 1   19    9    6 o  197.091   2.5648  389.680   10.018  393.295   13.335  384.994   15.180  198.166   3.3645  196.016   3.8720 2.150787 5.129558 
1 1 1   19    9    7 o   97.728   2.0172   95.510   3.9379   93.576   5.4141   97.683   5.7382   96.681   2.8000   98.776   2.9047 -2.094307 4.034455 
1 1 1   19    9    8 o   98.401   1.9841   96.817   3.9022   93.336   5.4043  100.609   5.6404   96.555   2.7986  100.246   2.8133 -3.691185 3.968179 
1 1 1   19    9    9 o  201.769   2.4040  407.364   9.6930  418.590   14.062  397.201   13.380  204.410   3.4396  199.128   3.3595 5.282654 4.808059 
1 1 1   19    9   10 o  123.588   2.1690  151.831   5.2262  158.022   8.4628  148.014   6.6445  125.589   3.3692  121.586   2.7324 4.003281 4.337970 
1 1 1   19    9   11 o   28.075   5.6320   8.3361   3.2701   6.7652   5.5076   9.1914   4.0640   26.548   8.8475   29.602   6.9714 -3.054098 11.26405 
1 1 1   19    9   12 o   64.177   2.3334   41.032   2.9742   48.406   4.3754   34.699   4.0551   69.511   3.1473   58.842   3.4457 10.66925 4.666725 
1 1 1   19    9   13 o  336.147   4.7914  1145.73   31.803  1101.42   48.486  1179.19   42.132  330.156   7.3429  342.139   6.1572 -11.98291 9.582705 
1 1 1   19    9   14 o  193.000   2.5395  372.704   9.6694  378.273   15.009  368.753   12.642  194.189   3.8646  191.811   3.2956 2.377594 5.078958 
1 1 1   19    9   15 o  103.437   1.9234  107.176   3.9788  107.674   5.6028  106.670   5.6513  103.681   2.7019  103.194   2.7382 0.4870453 3.846825 
1 1 1   19    9   16 o   84.091   2.2028   71.719   3.6589   78.420   4.9616   63.729   5.4174   88.468   2.8042   79.715   3.3980 8.752884 4.405670 
1 1 1   19    9   17 o   75.781   2.2373   57.258   3.3787   64.521   4.9742   51.037   4.6037   80.222   3.1003   71.341   3.2266 8.881203 4.474631 
1 1 1   19    9   18 o   65.372   3.0263   42.652   3.5919   42.237   4.2547   43.680   6.7010   64.892   3.2783   65.852   5.0880 -0.9595032 6.052636 
1 1 1   19    9   19 o  160.053   2.6714  252.559   7.8360  268.909   14.519  245.839   9.3078  163.515   4.4398  156.591   2.9720 6.924072 5.342725 
1 1 1   19    9   20 o  107.758   2.1062  114.199   4.4490  127.584   7.1811  105.860   5.6677  112.760   3.1843  102.757   2.7578 10.00350 4.212495 
1 1 1   19    9   21 o  164.253   2.1405  268.807   7.0010  290.348   10.519  251.677   9.3804  170.109   3.0918  158.398   2.9610 11.71074 4.281002 
1 1 1   19    9   22 o   51.697   2.7978   26.994   2.8770   23.781   4.0706   30.201   4.0668   48.592   4.1885   54.801   3.7105 -6.209335 5.595652 
1 1 1   19    9   23 o  143.530   2.3266  206.802   6.6746  200.496   9.2428  213.674   9.6489  141.250   3.2718  145.810   3.3087 -4.560043 4.653204 
1 1 1   19    9   24 o   95.126   2.3098   90.835   4.3861   83.234   6.0741   99.116   6.3402   90.963   3.3388   99.288   3.1928 -8.325195 4.619668 
1 1 1   19    9   25 o   31.947   4.3671   10.906   2.7033   13.786   3.7808   7.8936   3.8669   36.782   5.1395   27.112   7.0619 9.669775 8.734116 
1 1 1   19    9   26 o   56.395   3.2673   30.346   3.2979   28.120   3.8208   36.849   6.5308   52.764   3.6207   60.027   5.4399 -7.262352 6.534687 
1 1 1   19    9   27 o   33.449   4.4285   13.201   2.7199   16.988   3.4901   7.3450   4.3406   40.837   4.2732   26.061   7.7580 14.77683 8.857063 
1 1 1   19    9   28 o   33.104   4.4467   12.745   2.6544   14.762   3.2756   8.8873   4.5300   37.966   4.3138   28.242   7.7771 9.724268 8.893404 
1 1 1   19    9   29 o   34.684   3.4255   12.488   2.3757   12.176   3.3514   12.803   3.3681   34.235   4.8948   35.133   4.7934 -0.8985176 6.850941 
1 1 1   19    9   30 o   57.567   3.0195   34.217   3.4385   33.631   4.5254   35.018   5.2888   57.123   3.9611   58.010   4.5585 -0.8866997 6.039078 
1 1 1   19    9   31 o   55.094   3.8369   32.541   4.1745   32.197   6.3946   32.797   5.5108   54.535   5.8629   55.653   4.9510 -1.118683 7.673720 
1 1 1   19    9   32 f   40.594   4.9161   18.913   3.7949   18.404   5.9828   19.256   4.9089   39.232   7.9023   41.955   5.8502 -2.722332 9.832130 
1 1 1   19    9   33 o   34.687   6.5962   18.168   5.1435   21.243   5.9208   8.7095   10.385   42.899   6.9008   26.474   11.244 16.42575 13.19237 
1 1 1   19    9   34 o   76.257   4.7433   69.056   6.5129   70.852   7.8334   65.033   11.721   80.574   4.8610   71.940   8.1466 8.633575 9.486624 
1 1 1   19   10    0 o  166.426   3.0731  277.911   10.211  284.533   14.428  271.266   14.453  168.423   4.2894  164.428   4.4019 0.000000 0.000000 
1 1 1   19   10    1 o  113.834   1.9889  129.703   4.5279  128.269   6.3876  131.152   6.4194  113.201   2.8214  114.467   2.8040 -1.266022 3.977791 
1 1 1   19   10    2 o  117.518   1.9980  138.225   4.6958  140.417   6.6815  136.085   6.6010  118.439   2.8206  116.597   2.8307 1.841805 3.996077 
1 1 1   19   10    3 o  205.124   2.4416  421.319   10.015  416.860   14.019  425.967   14.312  204.017   3.4358  206.231   3.4699 -2.213470 4.883137 
1 1 1   19   10    4 o   37.609   4.1840   14.620   3.0258   16.858   4.1901   12.181   4.3740   40.986   5.1116   34.232   6.6254 6.754864 8.368002 
1 1 1   19   10    5 o  159.607   2.1031  254.837   6.7097  248.718   9.3003  261.478   9.6895  157.613   2.9504  161.602   2.9979 -3.989243 4.206232 
1 1 1   19   10    6 o   93.945   2.2233   88.863   4.1218   91.579   5.4523   85.240   6.2966   95.641   2.8504   92.249   3.4129 3.392494 4.446608 
1 1 1   19   10    7 o   85.709   2.0790   73.530   3.5605   78.026   5.0873   69.214   4.9848   88.278   2.8814   83.140   2.9978 5.138496 4.158035 
1 1 1   19   10    8 o  102.719   1.9588  105.040   4.0128   96.548   5.4453  115.133   5.9362   98.200   2.7726  107.237   2.7678 -9.036453 3.917632 
1 1 1   19   10    9 o  154.324   2.0509  238.349   6.3268  242.716   9.1202  234.297   8.7843  155.683   2.9291  152.964   2.8714 2.719742 4.101735 
1 1 1   19   10   10 o   79.821   2.1258   63.602   3.3880   59.355   4.6435   68.437   4.9542   76.981   3.0160   82.661   2.9967 -5.680519 4.251631 
1 1 1   19   10   11 o  131.659   2.2846  173.438   5.9859  175.943   8.9502  171.411   8.0516  132.506   3.3773  130.811   3.0776 1.694748 4.569200 
1 1 1   19   10   12 o   94.699   2.0635   89.585   3.8910   87.413   5.2333   92.269   5.8183   93.426   2.8008   95.973   3.0312 -2.547386 4.127089 
1 1 1   19   10   13 o  152.895   2.2004  234.157   6.6661  234.809   10.149  233.663   8.8407  153.061   3.3152  152.728   2.8943 0.3329926 4.400854 
1 1 1   19   10   14 o  132.953   2.1078  176.227   5.5283  182.315   8.6202  171.973   7.2052  134.875   3.1956  131.031   2.7494 3.843475 4.215601 
1 1 1   19   10   15 o   33.066   4.6102   11.432   2.9391   11.069   4.1832   11.786   4.1303   32.509   6.6633   33.623   6.3732 -1.114204 9.220489 
1 1 1   19   10   16 o  101.536   2.3653  102.577   4.7788  111.379   7.2164   95.703   6.3774  105.378   3.4241   97.694   3.2640 7.683662 4.730534 
1 1 1   19   10   17 o  114.673   2.1640  133.054   4.8943  140.372   6.5157  123.579   7.4141  118.353   2.7527  110.992   3.3399 7.360435 4.328066 
1 1 1   19   10   18 o  164.359   2.1431  269.998   7.0327  285.625   10.320  256.447   9.6098  168.782   3.0571  159.936   3.0043 8.845886 4.286201 
1 1 1   19   10   19 f  119.637   2.0416  140.009   4.7637  128.882   6.0042  158.913   7.8260  113.403   2.6473  125.871   3.1087 -12.46850 4.083185 
1 1 1   19   10   20 o   43.593   3.3194   19.150   2.8928   18.382   4.0653   19.938   4.1171   42.702   4.7601   44.483   4.6277 -1.781128 6.638855 
1 1 1   19   10   21 o   65.971   2.3686   43.761   3.1100   49.348   4.4427   38.393   4.3550   70.120   3.1680   61.822   3.5222 8.297756 4.737278 
1 1 1   19   10   22 o   82.421   2.4100   69.836   3.8651   76.946   5.0868   60.124   5.9452   87.555   2.9049   77.287   3.8462 10.26868 4.819912 
1 1 1   19   10   23 o   47.601   3.1489   22.680   2.9840   25.823   4.4472   20.106   4.0245   50.580   4.3962   44.621   4.5096 5.959251 6.297875 
1 1 1   19   10   24 o   17.448   5.0698  -0.0151   3.0746  -3.5400   4.3399   3.5368   4.3564   14.021   6.4968   20.876   7.7848 -6.855245 10.13964 
1 1 1   19   10   25 o   52.394   3.1238   27.942   3.1931   28.315   4.1052   27.371   5.0806   52.922   3.8786   51.865   4.8979 1.056580 6.247595 
1 1 1   19   10   26 o   48.538   3.1098   23.549   2.9313   22.355   3.6853   25.606   4.8363   46.971   3.9229   50.104   4.8263 -3.132168 6.219524 
1 1 1   19   10   27 o   79.796   2.0607   63.334   3.2629   56.914   4.2994   72.054   5.0108   75.109   2.8621   84.484   2.9655 -9.374626 4.121397 
1 1 1   19   10   28 o   86.826   2.1057   76.286   3.6172   76.849   5.5437   75.870   4.7733   87.025   3.1851   86.627   2.7551 0.3974609 4.211361 
1 1 1   19   10   29 o   26.673   4.7931   7.8112   2.5633   6.4793   3.4152   9.5293   3.8790   24.127   6.7913   29.220   6.7655 -5.092449 9.586189 
1 1 1   19   10   30 o   26.130   5.3440   7.2347   2.9306   5.1108   3.6837   10.896   4.8368   21.687   7.2358   30.573   7.8663 -8.885658 10.68807 
1 1 1   19   10   31 o   35.684   4.5793   14.574   3.0502   15.623   3.8726   12.858   4.9505   38.339   5.0505   33.028   7.6403 5.310753 9.158694 
1 1 1   19   10   32 o   38.733   5.0189   17.478   3.7053   17.074   5.8671   17.747   4.7790   37.390   8.0752   40.076   5.9624 -2.686272 10.03783 
1 1 1   19   10   33 o   56.779   6.0008   41.634   5.6235   44.634   6.6824   34.352   10.410   64.025   5.2186   49.533   10.808 14.49189 12.00166 
1 1 1   19   10   34 o   44.491   6.7401   23.264   5.9975   23.264   5.9975  ?   ?    44.491   6.7401  ?   ?       ?      ? 
1 1 1   19   11    0 o   84.102   3.1780   72.754   5.2080   84.279   7.1429   59.673   7.6096   91.505   3.9185   76.698   5.0043 0.000000 0.000000 
1 1 1   19   11    1 o  265.278   2.9935  705.261   15.879  696.176   22.183  714.809   22.740  263.530   4.2088  267.026   4.2579 -3.495758 5.986974 
1 1 1   19   11    2 o  119.100   1.9785  142.014   4.7123  144.159   6.6574  139.861   6.6710  120.002   2.7739  118.197   2.8220 1.804756 3.957001 
1 1 1   19   11    3 o   85.181   2.1216   72.464   3.6096   68.907   4.9526   76.495   5.2720   82.958   2.9850   87.405   3.0158 -4.447029 4.243270 
1 1 1   19   11    4 o  117.598   1.9613  137.979   4.6040  131.020   6.2780  146.075   6.7720  114.402   2.7438  120.793   2.8031 -6.391167 3.922536 
1 1 1   19   11    5 o  264.303   2.9854  700.035   15.775  688.655   21.945  712.202   22.692  262.087   4.1866  266.518   4.2571 -4.431427 5.970756 
1 1 1   19   11    6 o  162.379   2.2891  261.255   7.2761  250.984   9.2931  277.525   11.696  158.322   2.9349  166.436   3.5138 -8.114365 4.578215 
1 1 1   19   11    7 o  113.530   2.1180  127.680   4.7160  122.344   6.0440  135.985   7.5402  110.544   2.7337  116.516   3.2357 -5.972176 4.235924 
1 1 1   19   11    8 o   93.554   2.0000   87.104   3.7294   81.221   5.0272   94.305   5.5616   90.064   2.7909   97.044   2.8655 -6.980324 4.000062 
1 1 1   19   11    9 o  200.961   2.4032  404.603   9.6577  409.058   13.796  400.321   13.524  202.044   3.4140  199.878   3.3831 2.165588 4.806379 
1 1 1   19   11   10 o  119.686   1.9117  143.011   4.5685  151.033   6.6994  136.038   6.2460  122.812   2.7275  116.559   2.6793 6.253197 3.823364 
1 1 1   19   11   11 o  130.584   2.3151  170.932   6.0186  170.167   8.9387  171.566   8.1404  130.304   3.4300  130.864   3.1103 -0.5599670 4.630171 
1 1 1   19   11   12 o  238.826   2.9565  572.182   13.971  574.045   21.389  570.795   18.452  239.103   4.4728  238.548   3.8675 0.5549469 5.913004 
1 1 1   19   11   13 o  113.127   2.0408  128.873   4.5928  118.770   6.6668  137.999   6.3361  108.872   3.0618  117.382   2.6989 -8.509277 4.081499 
1 1 1   19   11   14 o   26.528   5.0104   7.3563   2.7001   7.2225   3.6478   7.5184   4.0157   26.246   6.8694   26.811   7.2957 -0.5649910 10.02078 
1 1 1   19   11   15 o  153.457   2.4768  234.255   7.1883  242.247   12.473  230.280   8.7959  155.326   4.0151  151.588   2.9013 3.737747 4.953626 
1 1 1   19   11   16 o  121.730   2.2178  148.593   5.3981  152.990   7.6532  144.240   7.6151  123.526   3.0978  119.934   3.1747 3.592361 4.435647 
1 1 1   19   11   17 o  150.808   2.3845  226.709   7.1526  215.231   9.5381  241.458   10.812  146.490   3.2556  155.125   3.4849 -8.635162 4.768964 
1 1 1   19   11   18 o   74.453   2.2465   55.545   3.3422   54.429   4.6138   56.778   4.8482   73.669   3.1314   75.236   3.2220 -1.566505 4.492961 
1 1 1   19   11   19 f   89.376   2.4469   78.145   4.2963   91.180   6.9124   69.940   5.4843   95.275   3.6276   83.477   3.2849 11.79817 4.893898 
1 1 1   19   11   20 o   46.161   3.1571   21.497   2.9094   22.517   4.0644   20.424   4.1665   47.298   4.2966   45.023   4.6271 2.275326 6.314270 
1 1 1   19   11   21 o  125.716   1.9856  157.078   4.9692  177.092   7.4486  141.026   6.6707  132.866   2.8031  118.565   2.8131 14.30033 3.971221 
1 1 1   19   11   22 o   63.392   2.9834   42.902   3.5244   49.072   4.4686   32.746   5.7329   69.888   3.1969   56.895   5.0381 12.99339 5.966847 
1 1 1   19   11   23 f  115.528   2.0752  130.419   4.6914  151.527   7.6483  117.687   5.9401  122.785   3.1145  108.271   2.7432 14.51456 4.150323 
1 1 1   19   11   24 o   43.938   3.3480   19.679   2.9151   20.233   3.9023   18.979   4.3850   44.690   4.3660   43.186   5.0769 1.504505 6.696025 
1 1 1   19   11   25 o   43.136   3.3206   19.050   2.8374   17.668   4.2178   20.192   3.8348   41.640   5.0646   44.632   4.2960 -2.992462 6.641245 
1 1 1   19   11   26 o   62.464   3.5112   39.921   4.1299   40.062   7.1602   39.851   5.0556   62.298   5.7468   62.631   4.0360 -0.3336334 7.022439 
1 1 1   19   11   27 o   46.521   2.8293   22.128   2.6230   23.508   3.6430   20.642   3.7797   48.077   3.7888   44.965   4.2029 3.112007 5.658562 
1 1 1   19   11   28 o   23.462   4.5754   6.0741   2.3860   8.7993   3.2710   2.9754   3.4880   28.409   5.9486   18.515   6.9536 9.893768 9.150862 
1 1 1   19   11   29 o   39.595   3.3988   16.400   2.6441   16.568   3.4477   16.161   4.1203   40.005   4.3091   39.186   5.2573 0.8186569 6.797648 
1 1 1   19   11   30 o   54.610   3.0486   29.888   3.2100   26.879   3.9642   35.618   5.4709   50.979   3.8881   58.242   4.6967 -7.263367 6.097191 
1 1 1   19   11   31 o   23.865   5.4411   6.6829   2.9715   7.3450   3.8981   5.7644   4.5913   25.036   7.3242   22.695   8.0484 2.340439 10.88210 
1 1 1   19   11   32 o   27.920   8.0004   0.0000   0.0000  ?   ?    9.7149   4.6985  ?   ?    27.920   8.0004      ?      ? 
1 1 1   19   11   33 o   32.111   7.0379   15.101   4.9459   15.871   5.7852   13.007   9.5344   35.211   8.3340   29.011   11.343 6.200293 14.07580 
1 1 1   19   11   34 o   27.795   5.8507   11.461   4.7633   17.931   5.6950  -3.6040   8.6903   37.418   7.8598   18.172   8.6688 19.24602 11.70146 
1 1 1   19   12    0 o   73.301   3.3989   55.446   4.8252   60.072   6.3739   49.235   7.3848   77.124   4.1577   69.479   5.3780 0.000000 0.000000 
1 1 1   19   12    1 o  199.518   2.4072  398.332   9.5985  388.528   13.267  409.098   13.904  196.948   3.3682  202.087   3.4400 -5.139175 4.814410 
1 1 1   19   12    2 o  281.756   3.1573  795.758   17.785  781.613   24.733  810.901   25.591  279.172   4.4298  284.341   4.5001 -5.169373 6.314583 
1 1 1   19   12    3 o   75.802   2.2516   57.529   3.4128   56.800   4.7668   58.296   4.8884   75.310   3.1648   76.293   3.2037 -0.9835587 4.503264 
1 1 1   19   12    4 f  116.372   1.9482  135.580   4.5342  135.352   6.3968  135.810   6.4281  116.274   2.7508  116.470   2.7595 -0.1962357 3.896370 
1 1 1   19   12    5 o  112.349   1.9502  126.344   4.3813  124.678   6.1323  128.081   6.2621  111.593   2.7476  113.104   2.7683 -1.511574 3.900330 
1 1 1   19   12    6 o   51.819   2.9601   27.192   3.0358   29.482   4.1270   24.491   4.4815   54.233   3.8048   49.404   4.5355 4.828796 5.920109 
1 1 1   19   12    7 o  134.221   2.1401  176.807   5.5995  165.299   7.0653  196.246   9.1822  128.485   2.7495  139.958   3.2804 -11.47296 4.280237 
1 1 1   19   12    8 o  162.762   2.1187  265.280   6.8959  261.119   9.6650  269.596   9.8420  161.462   2.9930  164.061   2.9995 -2.599258 4.237304 
1 1 1   19   12    9 o  195.103   2.7050  381.164   10.542  391.428   15.364  372.034   14.492  197.573   3.8883  192.633   3.7615 4.939743 5.409968 
1 1 1   19   12   10 o   90.686   2.1167   82.162   3.8183   80.388   5.1146   84.395   5.7388   89.590   2.8544   91.781   3.1263 -2.191544 4.233425 
1 1 1   19   12   11 o   87.096   2.3489   76.974   3.9452   72.310   6.3975   79.836   5.0116   84.912   3.7671   89.279   2.8067 -4.366760 4.697718 
1 1 1   19   12   12 o  106.598   2.0396  113.977   4.3320  112.069   6.3801  115.610   5.9008  105.760   3.0163  107.436   2.7462 -1.675522 4.079167 
1 1 1   19   12   13 o  134.863   1.9759  182.068   5.3274  176.794   7.4086  187.716   7.6662  132.842   2.7885  136.883   2.8003 -4.040985 3.951843 
1 1 1   19   12   14 o   86.568   2.0253   75.121   3.4990   75.491   4.8004   74.702   5.1108   86.802   2.7652   86.335   2.9599 0.4668350 4.050559 
1 1 1   19   12   15 o  196.083   2.5380  385.219   9.8585  390.064   15.057  381.584   13.043  197.116   3.8194  195.050   3.3434 2.065796 5.076071 
1 1 1   19   12   16 o  148.172   2.9628  218.190   8.6962  237.788   13.455  204.129   11.397  153.791   4.3744  142.554   3.9973 11.23698 5.925684 
1 1 1   19   12   17 o  173.180   2.8596  300.109   9.6538  296.009   12.304  306.676   15.571  171.734   3.5823  174.626   4.4584 -2.891724 5.719257 
1 1 1   19   12   18 o   94.352   2.2752   88.385   4.1608   85.671   5.2337   93.045   6.8591   92.440   2.8309   96.263   3.5627 -3.823524 4.550426 
1 1 1   19   12   19 o   80.585   2.4020   61.603   3.6093   55.944   4.2957   75.189   6.6559   74.686   2.8758   86.484   3.8481 -11.79820 4.803955 
1 1 1   19   12   20 o  101.464   2.0914  103.743   4.2186  108.373   5.7424   98.314   6.2180  103.956   2.7620   98.973   3.1413 4.982620 4.182820 
1 1 1   19   12   21 o   68.112   2.5142   47.502   3.3592   52.920   4.5133   40.773   5.0298   72.590   3.1087   63.633   3.9522 8.957047 5.028325 
1 1 1   19   12   22 o  101.090   1.9450  102.594   3.9313  104.841   5.5394  100.313   5.5802  102.211   2.7098   99.969   2.7910 2.242500 3.890060 
1 1 1   19   12   23 o   26.463   5.4629   6.6595   3.0222   10.426   5.1203   4.6457   3.7439   31.134   8.1341   21.792   7.2946 9.341442 10.92585 
1 1 1   19   12   24 o   59.869   2.6584   36.289   3.1756   37.664   4.3982   34.791   4.5898   61.082   3.6002   58.656   3.9124 2.426064 5.316837 
1 1 1   19   12   25 o   65.484   2.4027   43.399   3.1240   42.307   4.6755   44.279   4.1988   64.698   3.6133   66.269   3.1680 -1.571701 4.805447 
1 1 1   19   12   26 o   56.427   3.0828   32.433   3.4767   31.011   4.8182   33.977   5.0217   55.136   4.3694   57.717   4.3502 -2.581028 6.165694 
1 1 1   19   12   27 o   63.118   2.1978   40.382   2.7711   40.713   3.8369   40.021   4.0065   63.410   3.0255   62.826   3.1886 0.5841637 4.395528 
1 1 1   19   12   28 o   51.926   2.8229   27.472   2.8375   26.892   3.5732   28.464   4.6688   51.348   3.4794   52.504   4.4461 -1.156101 5.645714 
1 1 1   19   12   29 o   34.291   3.8538   12.624   2.5164   12.755   3.2475   12.428   3.9809   34.983   4.6415   33.599   6.1534 1.383781 7.707627 
1 1 1   19   12   30 o   20.042   5.0555   4.1499   2.7205   5.8900   3.4158   1.1316   4.4988   22.733   6.9055   17.351   7.3855 5.382771 10.11100 
1 1 1   19   12   31 o   25.730   5.3569   7.9518   2.9403   8.4079   3.8901   7.3440   4.4907   26.684   7.1449   24.776   7.9836 1.907845 10.71389 
1 1 1   19   12   32 o   42.144   6.2930   19.706   4.1479   17.937   4.5658   28.066   9.9244   40.310   5.6633   43.978   11.240 -3.668732 12.58608 
1 1 1   19   12   33 o   20.901   6.5016   3.1078   4.6172   2.5866   5.2666   4.8388   9.5983   18.782   7.9929   23.019   10.257 -4.236975 13.00322 
1 1 1   19   13    0 o  109.668   2.8484  121.187   6.1986  123.993   8.4196  117.865   9.1592  111.095   3.7991  108.240   4.2451 0.000000 0.000000 
1 1 1   19   13    1 o  153.513   2.0554  235.723   6.3066  228.812   8.7335  243.255   9.1167  151.165   2.8887  155.861   2.9246 -4.695160 4.110727 
1 1 1   19   13    2 o  114.779   1.9607  131.884   4.5006  133.659   6.4113  130.160   6.3194  115.540   2.7745  114.018   2.7712 1.522278 3.921431 
1 1 1   19   13    3 o  147.701   2.0411  218.248   6.0258  224.230   8.7095  212.754   8.3457  149.639   2.9101  145.763   2.8627 3.876312 4.082187 
1 1 1   19   13    4 f  148.836   2.2646  220.908   6.6196  216.789   8.5485  227.078   10.462  147.133   2.9050  150.538   3.4748 -3.405045 4.529133 
1 1 1   19   13    5 o  310.426   3.9830  968.934   24.728  967.855   34.831  970.030   35.112  310.258   5.6133  310.594   5.6524 -0.3366394 7.966072 
1 1 1   19   13    6 o  152.787   2.3915  233.890   7.3046  243.280   10.396  224.733   10.266  155.820   3.3357  149.754   3.4277 6.065613 4.782903 
1 1 1   19   13    7 o   99.568   2.0919   99.215   4.1251   98.716   5.4589   99.878   6.2983   99.288   2.7490   99.849   3.1539 -0.5607834 4.183819 
1 1 1   19   13    8 o  151.777   2.0217  230.722   6.1357  230.140   8.7574  231.283   8.5991  151.587   2.8886  151.967   2.8293 -0.3805237 4.043342 
1 1 1   19   13    9 o   95.757   2.0728   91.890   3.9359   92.183   5.2404   91.512   5.9614   95.942   2.7310   95.571   3.1188 0.3710632 4.145527 
1 1 1   19   13   10 o  183.407   2.2601  337.025   8.2894  332.790   11.613  341.422   11.836  182.234   3.1864  184.580   3.2061 -2.345871 4.520210 
1 1 1   19   13   11 o  108.164   2.5345  110.964   4.9166  131.766   9.6747  103.721   5.7087  114.571   4.2222  101.758   2.8050 12.81316 5.069014 
1 1 1   19   13   12 o  133.443   2.3447  180.146   6.0087  172.612   9.8949  184.546   7.5629  131.163   3.7720  135.724   2.7861 -4.561310 4.689394 
1 1 1   19   13   13 o  265.227   3.2472  707.224   17.052  707.407   22.578  706.981   26.016  265.366   4.2542  265.087   4.9071 0.2791138 6.494439 
1 1 1   19   13   14 o  138.757   2.4930  183.933   6.6423  226.249   11.494  162.715   8.1390  150.125   3.8281  127.388   3.1946 22.73702 4.985980 
1 1 1   19   13   15 o  114.210   2.1731  132.258   4.8983  142.541   6.5862  119.531   7.3274  119.263   2.7612  109.158   3.3563 10.10511 4.346184 
1 1 1   19   13   16 o   91.240   2.6455   83.616   4.3245   83.666   5.0905   83.488   8.1971   91.369   2.7857   91.111   4.4984 0.2576294 5.291090 
1 1 1   19   13   17 o   53.645   2.9870   28.830   3.1768   34.457   4.6475   23.895   4.3524   58.557   3.9683   48.732   4.4656 9.825226 5.974038 
1 1 1   19   13   18 o  108.115   2.0169  116.538   4.3468  130.199   6.4129  104.927   5.9123  113.946   2.8140  102.284   2.8901 11.66245 4.033805 
1 1 1   19   13   19 o   90.575   2.3785   83.255   4.2153   77.744   6.5646   87.121   5.4987   87.955   3.7318   93.195   2.9501 -5.239502 4.757046 
1 1 1   19   13   20 o   82.711   2.2878   69.252   3.7485   73.742   5.0730   63.852   5.5634   85.717   2.9592   79.705   3.4900 6.011902 4.575661 
1 1 1   19   13   21 o   83.417   2.3879   69.909   3.9820   71.202   5.7372   68.707   5.5313   84.157   3.4086   82.677   3.3451 1.479279 4.775831 
1 1 1   19   13   22 o  105.357   1.9458  111.108   4.0939  118.966   5.9780  104.168   5.6179  108.855   2.7459  101.859   2.7577 6.996368 3.891629 
1 1 1   19   13   23 f   55.376   2.7796   30.887   3.0523   31.797   4.6578   30.202   4.0408   56.055   4.1547   54.698   3.6938 1.356300 5.559291 
1 1 1   19   13   24 o   41.936   3.1840   17.854   2.6688   17.983   3.7183   17.717   3.8329   42.104   4.4156   41.768   4.5883 0.3358688 6.367905 
1 1 1   19   13   25 f   77.953   1.9589   61.324   3.0474   63.293   4.2184   59.175   4.4072   79.287   2.6602   76.620   2.8760 2.666992 3.917726 
1 1 1   19   13   26 o   62.027   3.5362   41.093   4.0992   34.846   6.8556   44.569   5.1142   57.864   5.9239   66.189   3.8633 -8.324932 7.072307 
1 1 1   19   13   27 o   55.005   2.3732   30.746   2.6091   29.341   3.6264   32.254   3.7566   53.698   3.3766   56.312   3.3356 -2.614468 4.746328 
1 1 1   19   13   28 o   57.043   2.4221   32.993   2.7335   31.643   3.5811   34.877   4.2312   55.728   3.2130   58.358   3.6252 -2.630268 4.844105 
1 1 1   19   13   29 o   32.699   3.6687   11.221   2.3841   10.550   3.1653   12.101   3.6244   31.641   5.0018   33.757   5.3684 -2.115623 7.337408 
1 1 1   19   13   30 o   40.675   3.7226   17.297   2.9766   15.665   3.8102   19.854   4.7683   38.416   4.9592   42.934   5.5531 -4.518093 7.445121 
1 1 1   19   13   31 o   32.769   4.6769   11.885   2.9959   8.4389   3.8985   16.855   4.6820   26.556   7.1716   38.983   6.0052 -12.42669 9.353788 
1 1 1   19   13   32 o   21.519   6.4917   3.9280   4.5933   4.7205   5.2557   1.3653   9.4512   21.244   8.3898   21.794   9.9085 -0.5494671 12.98331 
1 1 1   19   13   33 o   30.933   11.770   0.0000   0.0000  ?   ?    16.441   10.091  ?   ?    30.933   11.770      ?      ? 
1 1 1   19   14    0 o   67.440   3.5771   47.272   4.5914   50.292   5.8850   42.575   7.3397   70.489   4.2055   64.390   5.7877 0.000000 0.000000 
1 1 1   19   14    1 o  164.125   2.2643  269.533   7.3628  272.168   11.233  267.548   9.7490  164.808   3.4080  163.442   2.9824 1.366013 4.528697 
1 1 1   19   14    2 o  170.646   2.5306  291.945   8.6329  295.158   12.069  288.579   12.354  171.615   3.5162  169.678   3.6403 1.936722 5.061223 
1 1 1   19   14    3 o  196.400   2.5823  383.979   9.9456  373.585   12.780  399.940   15.836  193.095   3.3093  199.705   3.9649 -6.610245 5.164537 
1 1 1   19   14    4 o  188.932   2.5172  358.435   9.4151  362.598   12.498  352.973   14.317  190.235   3.2848  187.630   3.8152 2.605362 5.034427 
1 1 1   19   14    5 o  168.130   2.3544  283.877   7.8371  287.874   10.413  278.656   11.902  169.523   3.0713  166.736   3.5692 2.786346 4.708729 
1 1 1   19   14    6 o  211.480   3.0802  458.596   12.661  499.953   16.557  400.373   19.646  223.313   3.7072  199.648   4.9201 23.66548 6.160427 
1 1 1   19   14    7 o  142.417   3.2009  197.850   7.1031  194.531   7.8455  212.941   16.728  139.369   2.8147  145.466   5.7499 -6.097092 6.401862 
1 1 1   19   14    8 o  141.864   2.5545  201.693   7.0738  201.368   9.0621  202.201   11.317  141.758   3.1963  141.970   3.9857 -0.2118988 5.109087 
1 1 1   19   14    9 o  216.994   2.7581  471.271   11.803  465.900   15.415  478.881   18.350  215.558   3.5757  218.429   4.2004 -2.871216 5.516259 
1 1 1   19   14   10 o  113.210   2.2391  127.899   5.0552  142.268   7.4001  115.326   6.9221  119.151   3.1054  107.268   3.2265 11.88253 4.478144 
1 1 1   19   14   11 o  136.331   2.7046  187.630   7.1757  181.548   11.465  191.546   9.2004  134.447   4.2639  138.216   3.3283 -3.769943 5.409119 
1 1 1   19   14   12 o  110.245   2.1345  120.893   4.6265  116.998   5.9717  126.739   7.3170  108.062   2.7631  112.428   3.2541 -4.366585 4.268925 
1 1 1   19   14   13 o   83.381   2.1782   69.557   3.6287   73.150   5.2756   66.331   4.9990   85.420   3.0881   81.342   3.0728 4.078125 4.356415 
1 1 1   19   14   14 f  175.400   2.2121  308.063   7.7532  298.412   10.694  318.757   11.257  172.513   3.0994  178.288   3.1570 -5.774979 4.424167 
1 1 1   19   14   15 f   56.166   2.7053   31.817   3.0180   33.072   4.0860   30.310   4.4770   57.406   3.5589   54.926   4.0755 2.480164 5.410624 
1 1 1   19   14   16 o   79.612   2.2821   64.221   3.5927   69.318   4.8617   58.088   5.3327   83.150   2.9235   76.074   3.5049 7.075676 4.564104 
1 1 1   19   14   17 o   88.587   2.2579   78.148   3.9746   83.894   6.0452   73.774   5.2751   91.422   3.3062   85.752   3.0758 5.669724 4.515710 
1 1 1   19   14   18 o  105.903   2.1762  110.888   4.5486  122.373   7.1556  103.101   5.8922  110.418   3.2403  101.388   2.9058 9.030090 4.352343 
1 1 1   19   14   19 o  109.361   2.2459  119.374   4.8014  123.340   7.7028  116.853   6.1403  110.795   3.4762  107.926   2.8447 2.868614 4.491762 
1 1 1   19   14   20 o   33.096   4.6663   11.745   2.9882   13.985   4.0175   8.9716   4.4706   37.151   5.4070   29.041   7.6067 8.110039 9.332561 
1 1 1   19   14   21 o  147.203   2.1831  215.072   6.3103  204.592   8.0985  231.267   10.068  142.748   2.8366  151.657   3.3193 -8.908310 4.366222 
1 1 1   19   14   22 o   71.642   2.1883   51.742   3.1276   55.235   4.3862   48.129   4.4609   74.126   2.9586   69.159   3.2251 4.966934 4.376585 
1 1 1   19   14   23 o   15.168   4.5838  -0.8195   2.6325   1.9388   3.6703  -3.7420   3.7780   17.735   7.0088   12.601   5.9095 5.134175 9.167595 
1 1 1   19   14   24 o   45.348   2.9529   20.919   2.6700   21.749   3.6848   20.001   3.8743   46.328   3.9769   44.368   4.3661 1.960117 5.905769 
1 1 1   19   14   25 o   75.246   2.0106   57.101   3.0132   64.186   4.3268   50.430   4.1987   79.806   2.7108   70.685   2.9700 9.121826 4.021146 
1 1 1   19   14   26 o   70.889   2.8837   48.785   3.5136   56.650   7.3343   46.442   4.0029   74.034   4.9533   67.745   2.9544 6.288773 5.767496 
1 1 1   19   14   27 o   30.531   4.2804   9.8004   2.5534   7.5946   3.3650   12.794   3.9203   26.183   6.4579   34.878   5.6199 -8.695494 8.560851 
1 1 1   19   14   28 o   64.643   2.2942   43.036   2.9112   44.962   3.8242   40.381   4.4896   66.519   2.8745   62.767   3.5764 3.751995 4.588410 
1 1 1   19   14   29 o   28.857   4.9443   10.042   2.7427   11.027   3.2573   7.6416   5.0844   32.239   5.0518   25.476   8.5008 6.763365 9.888566 
1 1 1   19   14   30 f   26.135   5.0693   8.3412   2.8529   10.448   3.7207   5.3355   4.4444   30.283   6.3469   21.987   7.9064 8.296152 10.13869 
1 1 1   19   14   31 o   48.324   3.2855   25.345   3.1106   27.647   4.1496   22.392   4.6996   51.246   4.0487   45.402   5.1755 5.843407 6.570987 
1 1 1   19   14   32 o   35.516   6.5541   19.270   4.9124   21.543   5.6548   12.278   9.9181   43.056   6.5668   27.977   11.345 15.07852 13.10812 
1 1 1   19   14   33 o   35.571   11.983   0.0000   0.0000  ?   ?    23.001   10.103  ?   ?    35.571   11.983      ?      ? 
1 1 1   19   15    0 o   80.503   3.0383   64.978   4.7144   63.518   5.9481   67.444   7.7314   79.380   3.7647   81.625   4.7698 0.000000 0.000000 
1 1 1   19   15    1 o  163.389   2.3723  268.984   7.6698  278.792   10.241  256.458   11.574  166.827   3.0695  159.951   3.6180 6.875336 4.744615 
1 1 1   19   15    2 o   84.383   2.7508   72.722   4.2019   74.606   5.0125   68.267   7.7063   86.308   2.9039   82.458   4.6728 3.849541 5.501597 
1 1 1   19   15    3 o  179.634   2.7772  322.732   9.3502  321.111   11.372  326.113   16.426  179.028   3.1762  180.239   4.5568 -1.210724 5.554488 
1 1 1   19   15    4 o   91.073   2.0214   82.991   3.6802   79.908   5.1168   86.295   5.2970   89.322   2.8642   92.824   2.8533 -3.501724 4.042880 
1 1 1   19   15    5 o   72.382   2.2673   52.623   3.2724   57.008   4.6102   48.171   4.6456   75.435   3.0557   69.329   3.3504 6.106026 4.534614 
1 1 1   19   15    6 o   52.896   3.0319   28.922   3.0950   32.204   4.0368   24.242   4.8209   56.676   3.5613   49.116   4.9077 7.559864 6.063703 
1 1 1   19   15    7 o  129.368   2.7126  167.618   7.0185  167.618   7.0185  ?   ?   129.368   2.7126  ?   ?       ?      ? 
1 1 1   19   15    8 o   99.129   2.5098  104.309   4.6229  118.084   5.8184   80.726   7.6131  108.583   2.6792   89.675   4.2448 18.90819 5.019639 
1 1 1   19   15    9 o   98.794   2.2610   98.178   4.4513  103.914   6.1648   91.929   6.4340  101.832   3.0269   95.757   3.3595 6.075386 4.522035 
1 1 1   19   15   10 o  163.115   2.6491  267.709   8.6125  243.469   12.226  291.584   12.134  155.738   3.9253  170.491   3.5585 -14.75308 5.298205 
1 1 1   19   15   11 o  129.804   2.2314  167.965   5.6131  172.728   9.2087  165.150   7.0806  131.221   3.5088  128.387   2.7575 2.834259 4.462720 
1 1 1   19   15   12 o   87.845   2.1464   77.226   3.7668   80.111   5.4878   74.655   5.1797   89.392   3.0695   86.299   3.0010 3.092850 4.292799 
1 1 1   19   15   13 o   56.028   2.6749   31.243   2.9837   28.573   3.9959   34.608   4.4855   53.349   3.7451   58.708   3.8202 -5.359108 5.349705 
1 1 1   19   15   14 o   88.457   2.0857   78.407   3.6835   84.864   5.2756   72.265   5.1452   92.015   2.8667   84.899   3.0302 7.115990 4.171339 
1 1 1   19   15   15 o   51.222   2.9861   25.970   3.0285   31.774   4.5858   21.481   4.0331   56.228   4.0778   46.215   4.3634 10.01318 5.972226 
1 1 1   19   15   16 o   58.624   2.7407   34.292   3.1801   32.899   4.1702   36.229   4.9158   57.228   3.6435   60.019   4.0952 -2.790943 5.481411 
1 1 1   19   15   17 f  117.662   1.9948  138.184   4.6821  152.328   6.8773  125.964   6.3924  123.252   2.7899  112.072   2.8519 11.17916 3.989612 
1 1 1   19   15   18 o   50.476   2.9410   24.667   2.9075   19.282   3.7381   32.913   4.6259   43.760   4.2712   57.193   4.0441 -13.43304 5.881971 
1 1 1   19   15   19 f   74.173   2.7505   54.913   4.0599   60.238   6.1262   50.743   5.4214   77.343   3.9605   71.003   3.8177 6.339615 5.500935 
1 1 1   19   15   20 o  136.259   1.9938  186.150   5.4293  180.943   7.5008  191.881   7.8687  134.265   2.7933  138.253   2.8457 -3.988602 3.987566 
1 1 1   19   15   21 o   53.554   2.7355   29.038   2.9158   30.551   4.0026   27.327   4.2563   55.072   3.6339   52.035   4.0899 3.036938 5.471053 
1 1 1   19   15   22 o   61.206   2.6543   37.756   3.2419   41.482   4.6997   34.374   4.4779   64.094   3.6662   58.317   3.8392 5.776905 5.308576 
1 1 1   19   15   23 o   75.779   2.0277   57.660   3.0683   55.691   4.1981   59.919   4.4957   74.401   2.8212   77.158   2.9133 -2.756760 4.055475 
1 1 1   19   15   24 o   26.840   4.7385   7.8551   2.5403   8.5869   3.4776   7.0178   3.7196   28.222   6.3195   25.458   7.0623 2.764359 9.476911 
1 1 1   19   15   25 o   26.085   4.5649   7.3594   2.3994   9.3509   3.4786   5.5520   3.3139   29.430   6.1137   22.740   6.7806 6.689583 9.129796 
1 1 1   19   15   26 o   19.064   5.1279   2.6785   2.8430   0.3385   4.0515   4.9483   3.9903   16.247   6.9650   21.882   7.5278 -5.635086 10.25574 
1 1 1   19   15   27 o   26.976   5.2185   8.2916   2.8843   8.0912   4.3800   8.4450   3.8326   26.609   7.7572   27.344   6.9826 -0.7352200 10.43697 
1 1 1   19   15   28 o   29.328   4.4620   9.4105   2.5234   7.9458   3.3054   11.457   3.9070   26.594   6.3027   32.062   6.3178 -5.467859 8.924060 
1 1 1   19   15   29 o   17.920   5.1002   2.4203   2.7709   3.1093   3.4233   1.1113   4.7188   18.238   6.8801   17.603   7.5307 0.6343555 10.20038 
1 1 1   19   15   30 o   34.780   4.5542   13.808   3.0585   14.131   4.0460   13.377   4.6720   35.931   5.6302   33.629   7.1598 2.302456 9.108315 
1 1 1   19   15   31 o   28.920   5.2122   10.240   3.0222   10.803   4.0449   9.5295   4.5470   30.173   6.8567   27.666   7.8521 2.507059 10.42445 
1 1 1   19   15   32 o   20.947   6.4372   3.4937   4.4822   3.2133   5.1310   4.3969   9.2082   19.262   8.0264   22.632   10.066 -3.370003 12.87440 
1 1 1   19   16    0 o   47.460   7.2108   24.598   5.7378   28.552   9.9564   22.632   7.0208   49.661   11.540   45.259   8.6497 0.000000 0.000000 
1 1 1   19   16    1 o  106.085   2.2214  110.424   4.5211  104.921   5.5847  120.892   7.7016  102.354   2.7281  109.815   3.5066 -7.460960 4.442847 
1 1 1   19   16    2 o   65.149   2.4511   42.396   3.1577   51.774   4.6271   34.222   4.3201   71.879   3.2187   58.418   3.6975 13.46018 4.902193 
1 1 1   19   16    3 o  294.841   3.5739  874.028   20.841  874.867   27.514  872.897   31.922  295.123   4.6615  294.560   5.4186 0.5625916 7.147798 
1 1 1   19   16    4 o  270.112   3.7458  724.746   18.810  709.583   22.632  758.622   33.828  265.878   4.2560  274.345   6.1652 -8.467255 7.491529 
1 1 1   19   16    5 o  229.191   3.2340  526.905   14.037  525.423   17.261  529.799   24.122  228.878   3.7707  229.505   5.2552 -0.6275024 6.468070 
1 1 1   19   16    6 o   58.840   2.6593   34.329   3.0811   32.594   3.9782   36.929   4.8708   57.016   3.4887   60.664   4.0146 -3.648022 5.318612 
1 1 1   19   16    7 o  153.582   2.2470  233.501   6.8062  253.359   10.714  220.064   8.8131  158.968   3.3698  148.197   2.9735 10.77107 4.494092 
1 1 1   19   16    8 o  101.106   2.2268  102.408   4.4856  101.763   6.0740  103.183   6.6526  100.766   3.0139  101.446   3.2789 -0.6800919 4.453615 
1 1 1   19   16    9 o   56.148   2.8425   31.820   3.1619   37.040   4.4908   26.689   4.4527   60.756   3.6958   51.540   4.3196 9.215626 5.684908 
1 1 1   19   16   10 o  130.340   2.4407  170.088   6.3390  173.997   9.4220  166.855   8.5682  131.691   3.5773  128.989   3.3213 2.701614 4.881420 
1 1 1   19   16   11 o   99.175   2.8052  100.006   5.3423   94.247   8.7561  103.421   6.7427   96.808   4.5224  101.542   3.3201 -4.733925 5.610315 
1 1 1   19   16   12 o   82.383   2.2007   67.700   3.5806   70.245   5.5631   65.900   4.6785   83.682   3.3239   81.084   2.8850 2.598557 4.401320 
1 1 1   19   16   13 o   94.197   2.1195   89.092   3.9822   81.313   5.6190   96.941   5.6445   90.050   3.1199   98.344   2.8698 -8.294632 4.239038 
1 1 1   19   16   14 o   39.324   3.7567   15.443   2.9314   14.451   3.8655   16.786   4.4972   37.865   5.1042   40.783   5.5135 -2.917881 7.513429 
1 1 1   19   16   15 o   73.772   2.5611   54.426   3.6272   53.816   4.5220   55.526   6.0741   73.240   3.0871   74.304   4.0873 -1.063980 5.122143 
1 1 1   19   16   16 o   62.060   2.8710   38.209   3.3984   37.032   4.1848   40.488   5.8236   60.726   3.4456   63.393   4.5932 -2.667484 5.741941 
1 1 1   19   16   17 o   87.888   2.0811   77.650   3.6351   78.977   4.8990   76.023   5.4225   88.743   2.7602   87.034   3.1152 1.709381 4.162111 
1 1 1   19   16   18 o   94.089   2.1779   88.919   4.0170   89.010   5.1918   88.784   6.3405   94.188   2.7561   93.990   3.3730 0.1977234 4.355789 
1 1 1   19   16   19 o   51.475   4.2043   25.573   3.8850   30.075   7.6069   23.984   4.5188   54.221   7.0148   48.730   4.6366 5.491066 8.408638 
1 1 1   19   16   20 o   64.904   2.4341   42.279   3.1531   38.633   4.3476   46.325   4.5797   61.952   3.5089   67.856   3.3745 -5.904202 4.868226 
1 1 1   19   16   21 o   40.431   3.4474   16.807   2.7525   18.375   3.7333   14.941   4.0743   42.583   4.3836   38.280   5.3218 4.303528 6.894704 
1 1 1   19   16   22 o   22.180   5.1635   4.7665   2.7056   3.2016   3.7205   6.5229   3.9416   19.518   7.2109   24.842   7.3924 -5.323269 10.32694 
1 1 1   19   16   23 o   20.058   4.8190   3.7940   2.3667   2.3788   3.2913   5.3093   3.4056   17.645   6.7198   22.471   6.9092 -4.826595 9.638083 
1 1 1   19   16   24 o   94.792   1.8967   90.536   3.5865   90.147   4.8945   90.988   5.2706   94.598   2.5870   94.986   2.7744 -0.3880997 3.793427 
1 1 1   19   16   25 o   69.336   2.4007   49.096   3.1834   49.656   3.9752   48.095   5.3156   70.061   2.8369   68.611   3.8737 1.449669 4.801425 
1 1 1   19   16   26 o   54.317   2.9408   30.233   3.1850   28.846   4.3059   31.909   4.7328   52.981   4.0636   55.653   4.2521 -2.671139 5.881583 
1 1 1   19   16   27 o   35.602   3.4557   12.314   2.3694   9.6036   2.9205   17.533   4.0530   30.306   4.8183   40.898   4.9551 -10.59156 6.911475 
1 1 1   19   16   28 o   28.707   4.9305   9.0457   2.7588   7.1847   3.4897   12.147   4.5047   24.999   6.8005   32.415   7.1410 -7.415697 9.861092 
1 1 1   19   16   29 o   40.092   3.9064   16.394   2.9879   14.260   3.6292   20.885   5.2640   36.571   4.9620   43.614   6.0348 -7.043056 7.812811 
1 1 1   19   16   30 o   22.262   5.6765   5.8456   3.2214   6.5719   3.9385   4.3778   5.5991   23.358   7.4716   21.166   8.5480 2.192751 11.35309 
1 1 1   19   16   31 o   43.122   4.5703   22.027   3.7072   17.054   5.3977   26.467   5.1005   37.205   7.5170   49.038   5.2005 -11.83267 9.140645 
1 1 1   19   16   32 o   37.546   7.0773   16.541   4.7591   12.041   5.3817   32.683   10.193   29.602   8.5885   45.491   11.251 -15.88936 14.15466 
1 1 1   19   17    0 f   94.908   4.5814   0.0000   0.0000  ?   ?    90.904   8.6529  ?   ?    94.908   4.5814 0.000000 0.000000 
1 1 1   19   17    1 o  117.356   2.6446  133.015   5.7211  151.305   10.644  125.584   6.7846  122.758   4.3351  111.954   3.0301 10.80470 5.289115 
1 1 1   19   17    2 o  103.078   2.0638  104.352   4.1915   95.087   5.3958  118.449   6.6560   97.432   2.7690  108.724   3.0609 -11.29258 4.127569 
1 1 1   19   17    3 o  143.553   2.1714  206.482   6.2023  206.290   8.3570  206.717   9.2541  143.494   2.9120  143.612   3.2219 -0.1180878 4.342829 
1 1 1   19   17    4 o  132.525   2.1184  175.164   5.5668  169.999   7.3569  182.084   8.5147  130.266   2.8238  134.785   3.1586 -4.519897 4.236838 
1 1 1   19   17    5 o  128.005   1.9757  163.598   5.0490  154.588   6.8955  174.012   7.4132  124.220   2.7755  131.790   2.8125 -7.569901 3.951436 
1 1 1   19   17    6 o  121.785   2.0344  148.762   4.9486  145.346   7.1340  151.930   6.8703  120.429   2.9619  123.141   2.7896 -2.712486 4.068761 
1 1 1   19   17    7 o  129.143   2.1175  166.818   5.4322  170.010   8.2063  164.329   7.2474  130.225   3.1508  128.061   2.8297 2.163467 4.234940 
1 1 1   19   17    8 o   98.629   3.2692   0.0000   0.0000  ?   ?    97.543   6.4488  ?   ?    98.629   3.2692      ?      ? 
1 1 1   19   17    9 o  127.326   2.1267  163.137   5.3946  151.908   7.7913  173.479   7.4768  123.084   3.1650  131.568   2.8414 -8.483406 4.253353 
1 1 1   19   17   10 o   69.604   2.6175   48.841   3.6263   51.458   4.9802   45.888   5.2905   71.613   3.4772   67.595   3.9133 4.017265 5.235003 
1 1 1   19   17   11 o   71.256   2.8407   48.817   3.9464   61.307   6.5359   41.650   4.9507   78.108   4.1839   64.404   3.8435 13.70380 5.681333 
1 1 1   19   17   12 o   66.566   2.8210   44.761   3.6113   45.445   4.5429   43.588   5.9525   67.303   3.3749   65.828   4.5213 1.474831 5.641986 
1 1 1   19   17   13 o  118.994   2.1908  143.513   5.1544  155.672   6.9859  128.984   7.6364  124.617   2.8029  113.371   3.3679 11.24544 4.381667 
1 1 1   19   17   14 o  142.084   2.2545  204.040   6.3550  217.973   8.6572  187.759   9.3585  147.419   2.9362  136.749   3.4218 10.67075 4.508914 
1 1 1   19   17   15 o  118.805   2.3267  141.415   5.5051  138.847   7.4208  144.557   8.2096  117.626   3.1544  119.984   3.4211 -2.357422 4.653418 
1 1 1   19   17   16 o   92.964   2.3794   87.016   4.3942   88.881   5.9181   84.723   6.5599   94.103   3.1445   91.826   3.5719 2.276527 4.758821 
1 1 1   19   17   17 o   25.793   5.2120   6.7161   2.8094   5.3106   3.6488   8.7622   4.4026   22.864   7.1763   28.723   7.5603 -5.858219 10.42391 
1 1 1   19   17   18 o   54.759   2.9669   31.626   3.0835   40.833   4.2306   21.192   4.5037   63.738   3.3187   45.779   4.9189 17.95879 5.933732 
1 1 1   19   17   19 o   84.826   2.3754   72.450   3.9595   72.006   6.1954   72.757   5.1482   84.559   3.6634   85.093   3.0250 -0.5345459 4.750894 
1 1 1   19   17   20 o   39.127   3.8759   15.544   3.0262   16.655   4.4648   14.599   4.1159   40.410   5.5244   37.845   5.4379 2.564766 7.751762 
1 1 1   19   17   21 o   82.307   2.1153   68.188   3.4813   70.062   4.9385   66.336   4.9084   83.437   2.9594   81.177   3.0232 2.260246 4.230596 
1 1 1   19   17   22 o   42.416   3.2257   18.311   2.7363   18.265   3.8467   18.358   3.8931   42.367   4.5398   42.466   4.5838 -0.9960175E-01 6.451432 
1 1 1   19   17   23 o   49.661   3.0960   25.090   2.8881   24.955   3.5231   25.365   5.0426   49.627   3.5496   49.695   5.0735 -0.6811523E-01 6.191944 
1 1 1   19   17   24 o   19.428   4.9588   3.4068   2.4574   2.7096   3.2415   4.3491   3.7684   17.911   6.7080   20.945   7.3049 -3.033859 9.917564 
1 1 1   19   17   25 o   56.262   3.4066   35.592   3.1869   38.452   3.7092   27.527   6.2285   61.563   3.0125   50.961   6.1110 10.60165 6.813216 
1 1 1   19   17   26 o   25.424   4.9314   6.8582   2.5403   5.2979   3.1914   9.5567   4.1969   21.905   6.6789   28.943   7.2571 -7.038736 9.862704 
1 1 1   19   17   27 o   38.020   3.5046   14.858   2.6169   13.257   3.3386   17.408   4.2141   35.535   4.6976   40.504   5.2021 -4.968262 7.009262 
1 1 1   19   17   28 o   69.692   3.1875   51.925   4.3501   57.395   5.8230   45.018   6.5437   74.334   3.9168   65.051   5.0297 9.282997 6.374908 
1 1 1   19   17   29 o   29.687   5.1755   10.370   2.9594   9.7898   3.6858   11.422   4.9647   29.013   6.5124   30.360   8.0455 -1.347179 10.35094 
1 1 1   19   17   30 o   38.528   4.4890   17.596   3.1868   19.933   4.1152   14.096   5.0367   43.065   4.7778   33.992   7.6011 9.073463 8.977973 
1 1 1   19   17   31 o   29.247   5.6983   11.078   3.4357   11.370   4.9673   10.811   4.7571   29.549   8.1470   28.945   7.9693 0.6043797 11.39661 
1 1 1   19   18    0 o   65.378   5.0255   49.622   4.9151   54.190   5.6483   35.375   9.9756   73.240   3.8790   57.516   9.2722 0.000000 0.000000 
1 1 1   19   18    1 o   89.898   2.8263   81.031   4.7405   81.433   8.3878   80.842   5.7462   89.998   4.6600   89.798   3.1995 0.1997604 5.652637 
1 1 1   19   18    2 o  119.627   2.4071  142.450   5.6468  138.291   7.2527  148.852   8.9981  117.457   3.0874  121.797   3.6939 -4.339943 4.814206 
1 1 1   19   18    3 o  126.342   2.8165   0.0000   0.0000  ?   ?   159.943   7.1169  ?   ?   126.342   2.8165      ?      ? 
1 1 1   19   18    4 o  144.209   2.9206   0.0000   0.0000  ?   ?   208.410   8.4236  ?   ?   144.209   2.9206      ?      ? 
1 1 1   19   18    5 o   93.863   4.1435  101.610   5.4554   71.492   13.032  108.009   6.0071   83.910   7.7656  103.817   2.8931 -19.90668 8.287015 
1 1 1   19   18    6 o   98.585   2.8701   0.0000   0.0000  ?   ?    97.400   5.6591  ?   ?    98.585   2.8701      ?      ? 
1 1 1   19   18    7 f   81.780   2.2578   67.036   3.6919   68.546   5.2901   65.602   5.1550   82.677   3.1992   80.883   3.1867 1.793884 4.515520 
1 1 1   19   18    8 o   75.731   2.4085   55.791   3.5633   49.975   4.4939   65.640   5.8479   70.592   3.1830   80.870   3.6156 -10.27782 4.817095 
1 1 1   19   18    9 o   88.492   2.3070   79.258   4.0447   71.107   5.9315   86.342   5.5297   84.179   3.5232   92.805   2.9792 -8.626038 4.613935 
1 1 1   19   18   10 o  102.224   2.0619  104.214   4.2040  114.976   6.1894   94.998   5.7280  107.100   2.8895   97.348   2.9420 9.752731 4.123700 
1 1 1   19   18   11 o   70.997   2.9270   49.123   4.0306   56.866   6.7437   44.820   5.0273   75.186   4.4847   66.808   3.7625 8.377914 5.853981 
1 1 1   19   18   12 o   68.179   2.4894   46.168   3.3686   42.848   4.4426   50.660   5.1667   65.336   3.3998   71.023   3.6373 -5.687790 4.978854 
1 1 1   19   18   13 o   86.607   2.4414   77.477   4.0707   85.079   5.2622   66.150   6.4238   92.105   2.8566   81.108   3.9600 10.99731 4.882830 
1 1 1   19   18   14 o   61.353   4.1922   40.081   3.9271   41.273   4.3670   35.042   8.9780   64.113   3.4057   58.592   7.6615 5.520546 8.384328 
1 1 1   19   18   15 o   85.390   2.2685   72.137   3.7694   68.835   4.7574   77.705   6.1782   82.836   2.8716   87.944   3.5126 -5.107117 4.536997 
1 1 1   19   18   16 o   94.459   2.3684   92.586   4.3152  104.729   5.6617   75.753   6.6658  102.164   2.7709   86.754   3.8418 15.41010 4.736749 
1 1 1   19   18   17 o   45.810   3.4667   21.031   3.0762   20.482   3.8708   21.971   5.0680   45.065   4.2947   46.555   5.4430 -1.490150 6.933312 
1 1 1   19   18   18 o   32.381   4.6982   11.518   2.9709   15.216   4.0216   7.0753   4.4080   38.735   5.1911   26.027   7.8323 12.70839 9.396426 
1 1 1   19   18   19 o  138.067   2.7543  192.091   7.2108  193.624   12.360  191.301   8.8781  138.275   4.4695  137.859   3.2200 0.4167480 5.508621 
1 1 1   19   18   20 o   41.165   3.4086   17.213   2.8046   16.677   3.8845   17.797   4.0533   40.499   4.7958   41.830   4.8450 -1.330750 6.817145 
1 1 1   19   18   21 o   34.700   3.8792   12.320   2.5847   9.4909   3.4531   15.926   3.8979   29.882   5.9892   39.518   4.9317 -9.636341 7.758363 
1 1 1   19   18   22 f   39.216   3.3225   15.870   2.5704   16.787   3.4310   14.697   3.8805   40.602   4.2252   37.831   5.1287 2.771580 6.644984 
1 1 1   19   18   23 f   67.592   2.3658   46.176   3.0886   45.785   3.8862   46.848   5.0889   67.322   2.8863   67.863   3.7494 -0.5415421 4.731645 
1 1 1   19   18   24 o   55.345   2.5943   30.862   2.8093   29.384   3.5808   33.228   4.5306   53.744   3.3313   56.946   3.9780 -3.201557 5.188615 
1 1 1   19   18   25 o   32.648   5.0630   13.633   2.8437   15.234   3.2345   8.1844   5.9675   38.418   4.2097   26.878   9.2095 11.54013 10.12604 
1 1 1   19   18   26 o   69.774   2.2638   48.805   3.0901   45.604   3.9262   54.014   5.0092   66.940   2.9326   72.608   3.4494 -5.668457 4.527584 
1 1 1   19   18   27 o   41.962   3.2613   18.034   2.6990   15.518   3.4852   21.803   4.2660   38.438   4.5336   45.485   4.6894 -7.047691 6.522583 
1 1 1   19   18   28 o   73.394   2.6661   56.718   3.8512   50.747   5.7777   61.492   5.1663   69.573   4.1523   77.214   3.3455 -7.640198 5.332292 
1 1 1   19   18   29 o   45.625   3.5279   21.978   3.1511   20.090   4.0014   25.059   5.1127   43.351   4.6151   47.898   5.3370 -4.547089 7.055712 
1 1 1   19   18   30 f   18.888   5.2448   3.5181   3.0055   5.0361   3.8984   1.2936   4.7190   20.675   7.4078   17.100   7.4268 3.574863 10.48963 
1 1 1   19   18   31 o   35.497   5.3744   0.0000   0.0000  ?   ?    14.219   3.8155  ?   ?    35.497   5.3744      ?      ? 
1 1 1   19   19    0 o  152.809   3.0023  233.724   9.0780  228.326   11.998  240.954   13.885  150.790   3.9844  154.828   4.4922 0.000000 0.000000 
1 1 1   19   19    1 f  115.156   3.4643  137.798   6.1150  126.677   14.126  140.363   6.7835  111.965   6.3081  118.347   2.8659 -6.382004 6.928625 
1 1 1   19   19    2 o  136.568   2.6855  189.098   6.7215  182.501   12.158  192.002   8.0665  134.728   4.5119  138.408   2.9140 -3.680176 5.371086 
1 1 1   19   19    3 o   49.838   3.1338   25.014   3.1149   22.851   4.4022   27.183   4.4080   47.665   4.6178   52.010   4.2376 -4.345070 6.267535 
1 1 1   19   19    4 o  143.584   2.2134  207.491   6.3235  197.814   9.2963  215.824   8.6267  140.433   3.3099  146.734   2.9396 -6.300751 4.426785 
1 1 1   19   19    5 f  152.199   2.2792  233.246   6.9005  221.710   10.146  243.174   9.4125  148.656   3.4127  155.741   3.0218 -7.084488 4.558315 
1 1 1   19   19    6 o   98.092   2.5537  100.811   4.7930   75.702   7.2878  119.950   6.3628   86.792   4.1984  109.392   2.9083 -22.59962 5.107323 
1 1 1   19   19    7 o  137.610   2.3794  189.625   6.2967  191.209   10.474  188.729   7.8794  138.000   3.7950  137.220   2.8711 0.7798462 4.758723 
1 1 1   19   19    8 o   64.362   2.8618   41.255   3.6327   39.560   4.7166   43.727   5.6954   62.771   3.7570   65.952   4.3178 -3.181202 5.723540 
1 1 1   19   19    9 o  182.843   2.9411  334.197   10.396  228.677   14.002  463.780   15.517  150.743   4.6445  214.944   3.6096 -64.20114 5.882187 
1 1 1   19   19   10 o  100.473   2.9647  100.438   5.1584  103.660   10.390   99.384   5.9425  101.394   5.1234   99.552   2.9846 1.842270 5.929338 
1 1 1   19   19   11 o   39.855   5.0521   15.597   3.8416   19.870   6.4631   13.263   4.7770   44.171   7.3160   35.539   6.9692 8.632866 10.10414 
1 1 1   19   19   12 o   53.787   3.0942   28.769   3.3068   24.984   4.4186   33.588   4.9856   49.810   4.4355   57.764   4.3155 -7.954140 6.188447 
1 1 1   19   19   13 o   41.805   4.4347   19.129   3.3004   21.536   4.1094   14.756   5.5396   46.244   4.4431   37.366   7.6762 8.878414 8.869318 
1 1 1   19   19   14 o  117.792   2.3259  139.005   5.4622  135.264   7.3960  143.495   8.1017  116.068   3.1860  119.516   3.3894 -3.447708 4.651729 
1 1 1   19   19   15 o   73.566   2.5183   52.707   3.5736   48.377   4.4236   60.842   6.0631   69.396   3.1873   77.737   3.8998 -8.341209 5.036576 
1 1 1   19   19   16 o  107.107   2.5967  115.142   5.4008  114.190   6.8485  116.707   8.7832  106.602   3.2122  107.612   4.0810 -1.009743 5.193485 
1 1 1   19   19   17 o  155.116   2.1325  240.951   6.6047  258.144   9.6705  225.921   9.0419  160.285   3.0167  149.948   3.0150 10.33662 4.265053 
1 1 1   19   19   18 o  107.409   2.1409  116.834   4.5425  121.793   6.0494  110.422   6.8783  110.095   2.7473  104.723   3.2841 5.372505 4.281703 
1 1 1   19   19   19 f   87.433   3.0849   74.953   4.8899   83.615   9.3169   71.660   5.7448   90.571   5.1434   84.296   3.4075 6.275383 6.169755 
1 1 1   19   19   20 o   51.906   2.8103   28.140   2.8079   35.636   3.8931   20.013   4.0537   59.443   3.2747   44.369   4.5682 15.07352 5.620627 
1 1 1   19   19   21 o   89.817   2.4981   83.393   4.3823   71.377   6.6434   92.649   5.8309   83.825   3.9626   95.809   3.0429 -11.98377 4.996189 
1 1 1   19   19   22 o   27.315   4.7313   8.1138   2.5544   7.8252   3.4160   8.4797   3.8471   26.815   6.4407   27.815   6.9324 -0.9994373 9.462617 
1 1 1   19   19   23 o   50.075   2.8765   25.465   2.7881   24.778   3.5057   26.647   4.5994   49.309   3.5548   50.840   4.5233 -1.531536 5.753031 
1 1 1   19   19   24 o   30.804   4.4145   10.509   2.5945   11.222   3.3134   9.3796   4.1712   32.789   5.0526   28.818   7.2404 3.971691 8.829039 
1 1 1   19   19   25 o   56.049   2.5147   32.374   2.7312   32.951   3.4789   31.447   4.4096   56.881   3.0581   55.216   3.9930 1.664238 5.029490 
1 1 1   19   19   26 o   41.840   3.2800   18.715   2.6238   19.607   3.3172   17.223   4.2881   43.529   3.8104   40.152   5.3398 3.376911 6.559920 
1 1 1   19   19   27 o   43.342   3.2540   20.246   2.7301   21.952   3.5542   17.789   4.2641   45.954   3.8670   40.729   5.2346 5.225067 6.508090 
1 1 1   19   19   28 o   47.826   2.9996   24.217   2.8227   24.415   3.6920   23.939   4.3792   48.304   3.8216   47.347   4.6245 0.9573326 5.999235 
1 1 1   19   19   29 o   37.432   5.5707   17.752   3.9961   15.002   6.4266   19.486   5.1025   33.345   9.2938   41.520   6.1445 -8.175697 11.14133 
1 1 1   19   19   30 o   19.991   5.0906   4.7400   2.9665  -2.9396   6.3486   6.8851   3.3554   16.240   7.6244   23.742   6.7473 -7.501900 10.18121 
1 1 1   19   20    0 o  292.848   6.7512  869.143   39.376  838.334   53.747  904.838   57.852  287.325   9.3749  298.371   9.7173 0.000000 0.000000 
1 1 1   19   20    1 o  129.418   2.0537  167.840   5.3149  164.685   7.4448  171.120   7.5900  128.178   2.9041  130.658   2.9045 -2.480026 4.107328 
1 1 1   19   20    2 o   85.953   2.7509   75.699   4.5395   68.432   7.3516   80.178   5.7711   82.494   4.4558   89.412   3.2272 -6.917824 5.501783 
1 1 1   19   20    3 o  102.425   2.2688  104.971   4.6406  101.039   6.3522  109.471   6.7958  100.377   3.1641  104.473   3.2524 -4.095993 4.537609 
1 1 1   19   20    4 o   95.907   2.2810   91.573   4.3569   85.013   5.8437   99.784   6.5376   92.072   3.1735   99.742   3.2772 -7.669670 4.561925 
1 1 1   19   20    5 o   60.942   2.8308   37.316   3.4495   38.176   4.8700   36.451   4.8866   61.651   3.9497   60.234   4.0563 1.416828 5.661616 
1 1 1   19   20    6 o   77.984   2.3401   60.906   3.6406   55.059   5.0447   67.261   5.2590   74.077   3.4051   81.890   3.2110 -7.812859 4.680279 
1 1 1   19   20    7 o  165.321   2.6258  272.728   8.2536  279.978   14.139  268.981   10.165  166.874   4.2363  163.768   3.1036 3.105530 5.251560 
1 1 1   19   20    8 o  134.831   2.3896  182.059   6.4363  174.202   8.8436  190.909   9.3851  131.748   3.3562  137.914   3.4025 -6.166199 4.779285 
1 1 1   19   20    9 o   63.294   2.7737   40.191   3.5076   38.186   4.8370   42.416   5.0941   61.632   3.9241   64.957   3.9211 -3.324600 5.547439 
1 1 1   19   20   10 o   68.060   2.6536   46.550   3.5827   39.001   4.9621   54.771   5.1784   62.275   3.9840   73.846   3.5062 -11.57074 5.307132 
1 1 1   19   20   11 o   41.780   3.7936   17.380   3.1325   16.091   4.0718   19.249   4.9030   39.930   5.0987   43.631   5.6188 -3.700993 7.587298 
1 1 1   19   20   12 o   94.458   2.5217   87.848   4.7029   70.996   6.2125  110.468   7.1973   84.044   3.6960  104.872   3.4315 -20.82851 5.043373 
1 1 1   19   20   13 o   77.831   2.6130   62.862   3.9274   71.175   5.1645   51.460   6.0480   84.198   3.0669   71.465   4.2314 12.73263 5.225966 
1 1 1   19   20   14 o   56.486   2.8999   31.282   3.2284   27.083   4.1580   37.655   5.1227   51.852   4.0094   61.120   4.1907 -9.268036 5.799755 
1 1 1   19   20   15 f   64.053   2.7766   40.744   3.4558   38.966   4.3535   43.772   5.6821   62.240   3.4974   65.866   4.3134 -3.626167 5.553136 
1 1 1   19   20   16 o   40.215   5.4716   17.924   4.1609   21.421   5.4277   12.940   6.4798   45.854   5.9185   34.576   9.2047 11.27799 10.94329 
1 1 1   19   20   17 o   45.963   3.8800   21.186   3.4995   27.781   5.3002   16.089   4.6595   52.265   5.0705   39.661   5.8742 12.60424 7.759940 
1 1 1   19   20   18 o   41.595   3.4614   17.782   2.8305   18.740   3.7409   16.498   4.3292   42.995   4.3504   40.196   5.3851 2.798920 6.922802 
1 1 1   19   20   19 o   72.060   2.6783   52.879   3.7365   51.038   6.0427   54.019   4.7545   70.930   4.2596   73.190   3.2480 -2.260712 5.356677 
1 1 1   19   20   20 o   32.288   4.2322   10.793   2.6561   8.6953   3.5382   13.502   4.0205   28.386   6.3870   36.190   5.5547 -7.804562 8.464490 
1 1 1   19   20   21 o   48.421   2.9064   23.965   2.8065   25.588   3.9270   22.272   4.0123   50.143   3.9158   46.698   4.2960 3.444210 5.812824 
1 1 1   19   20   22 o   81.333   2.2724   66.449   3.6445   71.298   5.7284   63.151   4.7238   83.718   3.4212   78.948   2.9918 4.769951 4.544838 
1 1 1   19   20   23 o   58.125   2.9478   34.562   3.0913   34.297   3.6533   35.232   5.8011   58.086   3.1447   58.163   4.9869 -0.7696152E-01 5.895615 
1 1 1   19   20   24 o   57.225   3.1634   32.160   3.1529   30.345   3.6120   37.970   6.4618   54.505   3.3135   59.944   5.3898 -5.438622 6.326882 
1 1 1   19   20   25 o   39.776   3.6017   16.010   2.6260   14.919   3.1002   18.779   4.9401   37.893   4.0908   41.660   5.9292 -3.766769 7.203465 
1 1 1   19   20   26 o   29.714   4.5717   9.7250   2.5983   8.2424   3.3203   12.068   4.1736   26.921   6.2764   32.507   6.6490 -5.586163 9.143452 
1 1 1   19   20   27 o   53.415   2.7294   29.955   2.8756   30.698   3.7999   28.959   4.3991   54.404   3.4923   52.426   4.1955 1.977654 5.458786 
1 1 1   19   20   28 o   19.550   5.2258   3.8911   2.6610   3.7181   3.2121   4.2697   4.7513   18.655   6.7202   20.445   8.0048 -1.789717 10.45165 
1 1 1   19   20   29 o   36.957   5.6323   17.495   3.9823   16.076   6.5545   18.326   5.0138   34.031   9.3478   39.883   6.2857 -5.852219 11.26458 
1 1 1   19   21    0 o   15.983   6.8391   2.7221   3.8577   4.0586   4.4404  -1.3913   7.7899   16.843   9.2684   15.123   10.059 0.000000 0.000000 
1 1 1   19   21    1 o   50.226   2.9456   25.356   2.9584   25.341   4.1423   25.371   4.2266   50.214   4.1246   50.239   4.2065 -0.2503967E-01 5.891274 
1 1 1   19   21    2 o   69.378   3.1873   50.864   4.0286   42.164   7.0408   55.099   4.9122   64.649   5.4454   74.107   3.3142 -9.458488 6.374686 
1 1 1   19   21    3 f  108.996   2.8666  119.447   5.4150  119.285   10.807  119.501   6.2572  108.811   4.9657  109.180   2.8655 -0.3691711 5.733215 
1 1 1   19   21    4 o  125.180   2.2176  157.971   5.5115  149.599   8.1758  164.945   7.4619  122.098   3.3481  128.262   2.9089 -6.164116 4.435207 
1 1 1   19   21    5 o  115.228   2.3072  134.873   5.2289  122.674   7.9393  144.219   6.9489  110.528   3.5915  119.928   2.8971 -9.400848 4.614363 
1 1 1   19   21    6 o  100.010   2.9052  103.928   5.2379   92.693   9.5298  108.791   6.2699   95.877   4.9698  104.143   3.0102 -8.266273 5.810377 
1 1 1   19   21    7 f  114.673   2.1614  131.918   4.9427  118.834   6.8998  145.710   7.0839  108.818   3.1703  120.527   2.9387 -11.70881 4.322839 
1 1 1   19   21    8 o   66.592   2.7210   43.827   3.5119   41.694   4.4019   47.563   5.8251   64.438   3.4156   68.747   4.2367 -4.308983 5.442050 
1 1 1   19   21    9 o  111.486   2.2624  119.375   4.9214  101.211   6.1844  150.738   8.1265  100.436   3.0788  122.537   3.3159 -22.10173 4.524852 
1 1 1   19   21   10 o   59.362   3.0293   36.930   3.4268   47.826   4.7352   24.949   4.9655   69.006   3.4310   49.719   4.9935 19.28653 6.058631 
1 1 1   19   21   11 o  119.801   2.9211  143.995   6.5786  146.102   11.496  142.969   8.0218  120.310   4.7778  119.293   3.3622 1.017220 5.842255 
1 1 1   19   21   12 o   82.937   2.6081   69.485   4.3075   73.559   5.9440   64.980   6.2510   85.535   3.4746   80.338   3.8904 5.197716 5.216151 
1 1 1   19   21   13 o  165.143   2.8721  272.321   8.5824  280.658   16.122  269.024   10.138  166.630   4.8376  163.657   3.0974 2.972977 5.744262 
1 1 1   19   21   14 o   80.141   2.4874   66.326   3.8574   73.114   5.0320   56.653   6.0070   85.319   2.9489   74.964   4.0066 10.35482 4.974857 
1 1 1   19   21   15 o  106.602   2.0325  114.250   4.3138  115.092   5.8424  113.240   6.3965  107.058   2.7286  106.145   3.0131 0.9129028 4.064957 
1 1 1   19   21   16 o   47.984   3.5683   23.525   3.2580   23.733   4.0418   23.140   5.5050   48.421   4.1736   47.547   5.7889 0.8738289 7.136583 
1 1 1   19   21   17 o   72.149   2.4157   52.640   3.3946   53.140   4.3460   51.857   5.4365   72.661   2.9906   71.637   3.7945 1.024010 4.831323 
1 1 1   19   21   18 o   41.523   3.4618   17.358   2.8411   14.001   3.8105   21.558   4.2632   37.019   5.1468   46.028   4.6311 -9.009369 6.923612 
1 1 1   19   21   19 o   91.399   2.2635   82.191   4.0651   96.338   6.5356   73.264   5.1915   97.601   3.3481   85.196   3.0468 12.40530 4.526915 
1 1 1   19   21   20 o   82.717   1.9701   68.373   3.2329   64.148   4.2606   74.106   4.9636   79.764   2.6708   85.670   2.8969 -5.905861 3.940170 
1 1 1   19   21   21 o   53.735   2.6306   29.699   2.8022   33.109   3.8886   26.015   4.0416   57.056   3.4077   50.414   4.0084 6.642143 5.261138 
1 1 1   19   21   22 o   69.756   2.1169   48.606   2.9244   44.117   3.8225   54.941   4.5411   65.965   2.8973   73.546   3.0873 -7.580902 4.233896 
1 1 1   19   21   23 o   32.596   4.7550   10.211   2.7542   7.9208   3.2028   16.713   5.3964   26.712   6.1228   38.481   7.2769 -11.76849 9.510062 
1 1 1   19   21   24 o   39.659   4.7285   18.149   3.1979   18.995   3.7815   16.026   5.9919   42.644   4.4339   36.674   8.3533 5.970093 9.457071 
1 1 1   19   21   25 o   22.764   5.1024   5.9827   2.7416   7.8085   3.6195   3.5253   4.1991   25.974   6.8633   19.554   7.5520 6.419647 10.20484 
1 1 1   19   21   26 o   43.041   3.2019   19.773   2.6966   20.406   3.5125   18.865   4.2082   44.164   3.9767   41.918   5.0195 2.246109 6.403852 
1 1 1   19   21   27 o   37.520   4.5562   16.058   3.2493   16.377   5.2037   15.855   4.1599   37.023   7.2873   38.018   5.4711 -0.9948311 9.112443 
1 1 1   19   21   28 o   22.767   5.3149   6.6584   2.8725   4.3131   5.2005   7.6881   3.4459   20.385   8.2359   25.149   6.7203 -4.764069 10.62982 
1 1 1   19   21   29 o   33.546   5.3662   12.401   2.9925   18.915   6.6376   10.739   3.3525   36.767   9.0708   30.325   5.7365 6.442240 10.73247 
1 1 1   19   22    0 o   26.006   8.1440   8.4883   4.0503   6.6193   4.7122   13.775   7.9251   21.057   9.9570   30.954   12.890 0.000000 0.000000 
1 1 1   19   22    1 o   69.544   2.3309   48.535   3.2416   49.353   4.6279   47.748   4.5418   70.119   3.3000   68.969   3.2926 1.149483 4.661734 
1 1 1   19   22    2 o   55.619   2.8484   31.331   3.1416   26.985   4.4826   35.526   4.4042   51.777   4.3287   59.460   3.7035 -7.683224 5.696837 
1 1 1   19   22    3 f   29.266   4.7825   10.828   3.7140  -8.9333   7.4098   17.459   4.2921   16.944   8.0537   41.588   5.1603 -24.64434 9.565054 
1 1 1   19   22    4 o  106.512   2.1699  114.160   4.6083  107.876   6.6585  119.938   6.3844  103.673   3.2113  109.351   2.9192 -5.677330 4.339848 
1 1 1   19   22    5 o  165.600   2.7029  274.610   8.9150  241.496   12.237  312.061   13.014  154.974   3.9482  176.227   3.6924 -21.25317 5.405753 
1 1 1   19   22    6 o  141.196   2.3431  197.823   6.4975  212.022   10.354  188.601   8.3450  145.284   3.5635  137.108   3.0432 8.176132 4.686136 
1 1 1   19   22    7 o   87.756   2.1368   76.488   3.7305   69.515   4.9772   85.426   5.6355   83.242   2.9896   92.271   3.0538 -9.029449 4.273534 
1 1 1   19   22    8 o  136.757   2.5388  188.530   6.9142  169.014   9.7991  207.881   9.7574  129.650   3.7791  143.863   3.3912 -14.21324 5.077557 
1 1 1   19   22    9 o  107.869   2.1761  116.965   4.6846  114.248   6.8042  119.414   6.4594  106.660   3.1897  109.077   2.9609 -2.416573 4.352117 
1 1 1   19   22   10 o   82.539   2.3850   68.292   3.8409   67.650   4.9077   69.306   6.1700   82.085   2.9894   82.994   3.7171 -0.9081421 4.770090 
1 1 1   19   22   11 o   75.432   2.5848   58.901   3.7449   64.420   4.8188   50.486   5.9506   80.096   3.0082   70.767   4.2043 9.329178 5.169669 
1 1 1   19   22   12 o   71.835   2.4027   50.668   3.4105   42.529   4.4549   62.191   5.3010   65.028   3.4254   78.643   3.3703 -13.61499 4.805474 
1 1 1   19   22   13 o   60.225   2.8822   36.597   3.4712   36.185   4.9307   37.002   4.8875   59.883   4.1169   60.566   4.0349 -0.6828766 5.764480 
1 1 1   19   22   14 o   76.160   2.9500   58.256   4.3250   57.276   5.4056   59.999   7.2098   75.382   3.5855   76.938   4.6855 -1.556747 5.899919 
1 1 1   19   22   15 o   91.600   2.2653   83.816   4.0075   81.839   5.0230   87.280   6.6474   90.210   2.7841   92.991   3.5742 -2.780945 4.530567 
1 1 1   19   22   16 o   32.021   4.7816   10.400   2.8392   9.1313   3.4648   12.994   4.9538   29.296   6.1132   34.746   7.3540 -5.449965 9.563151 
1 1 1   19   22   17 o   37.754   3.9884   15.458   2.7976   18.132   3.6951   11.867   4.2824   42.232   4.3748   33.275   6.6701 8.957119 7.976803 
1 1 1   19   22   18 o   29.117   4.8379   9.2249   2.7078   9.3254   3.4272   9.0581   4.4172   29.500   6.0173   28.734   7.5772 0.7653103 9.675791 
1 1 1   19   22   19 o   52.841   2.5740   27.962   2.6665   26.463   3.4082   30.328   4.2813   51.107   3.3343   54.576   3.9224 -3.468933 5.148083 
1 1 1   19   22   20 o   23.398   5.1383   5.8621   2.6731   4.7532   3.6396   7.1607   3.9389   21.392   7.1924   25.403   7.3402 -4.011795 10.27656 
1 1 1   19   22   21 o   26.609   4.6354   7.8848   2.4338   8.0870   3.2052   7.6094   3.7402   27.141   6.0596   26.077   7.0164 1.064039 9.270826 
1 1 1   19   22   22 o   41.110   3.5167   18.801   2.6217   20.946   3.2317   14.672   4.4838   45.210   3.5741   37.009   6.0577 8.200863 7.033458 
1 1 1   19   22   23 o   18.812   4.7946   3.5605   2.1622   3.9176   2.4870   2.4549   4.3762   18.983   5.9180   18.641   7.5453 0.3417511 9.589267 
1 1 1   19   22   24 o   23.432   5.6388   5.2557   2.7144   4.2622   3.0586   8.9398   5.8899   19.784   6.5933   27.081   9.1494 -7.296671 11.27761 
1 1 1   19   22   25 o   48.978   3.1612   25.406   3.0810   26.024   4.1903   24.679   4.5458   49.777   4.2090   48.179   4.7176 1.597855 6.322321 
1 1 1   19   22   26 o   21.916   5.6357   4.6195   2.7500   8.1659   5.9265   3.6464   3.1045   25.356   9.1288   18.475   6.6114 6.881208 11.27147 
1 1 1   19   22   27 o   31.678   4.9848   12.817   2.8194   10.329   5.5213   13.694   3.2792   27.720   8.8444   35.637   4.6008 -7.916840 9.969524 
1 1 1   19   22   28 o   17.779   5.6292   0.7071   4.1029   1.6773   6.1030  -0.0930   5.5422   18.684   8.2657   16.874   7.6440 1.809761 11.25843 
1 1 1   19   23    0 o  135.480   3.9196  184.962   9.1104  184.471   10.494  186.467   18.359  135.472   3.8800  135.488   6.8117 0.000000 0.000000 
1 1 1   19   23    1 o  140.431   2.4836  195.795   6.6763  205.900   11.333  190.424   8.2623  143.090   3.9600  137.772   2.9985 5.318069 4.967175 
1 1 1   19   23    2 o   39.264   3.9509   16.029   2.9446   11.937   4.1469   20.192   4.1820   33.769   6.3730   44.759   4.6717 -10.98988 7.901869 
1 1 1   19   23    3 o   75.397   3.6471   62.266   4.5287   48.693   9.0739   66.769   5.2262   69.235   6.5529   81.558   3.2040 -12.32311 7.294273 
1 1 1   19   23    4 o  112.038   2.0618  125.773   4.6170  120.356   6.4062  131.629   6.6600  109.529   2.9244  114.546   2.9071 -5.016975 4.123558 
1 1 1   19   23    5 o  126.475   2.0583  160.154   5.1986  154.562   7.1188  166.542   7.6094  124.121   2.8677  128.829   2.9533 -4.707832 4.116531 
1 1 1   19   23    6 o   58.022   2.8651   34.219   3.2862   39.591   4.6040   28.639   4.6921   62.745   3.6688   53.300   4.4017 9.445274 5.730149 
1 1 1   19   23    7 o   66.952   2.6749   45.518   3.4795   59.740   5.0344   32.512   4.8144   77.110   3.2644   56.794   4.2385 20.31589 5.349874 
1 1 1   19   23    8 o   52.029   3.1964   27.551   3.2744   28.802   4.3289   25.878   5.0061   53.469   4.0480   50.590   4.9477 2.878616 6.392715 
1 1 1   19   23    9 o  126.109   2.5859  159.697   6.3809  158.475   8.2002  161.573   10.159  125.577   3.2650  126.640   4.0110 -1.062965 5.171853 
1 1 1   19   23   10 o  112.806   2.1944  127.889   4.8949  128.073   6.4589  127.640   7.5027  112.942   2.8594  112.670   3.3295 0.2714081 4.388787 
1 1 1   19   23   11 o  117.093   2.0981  137.024   4.8917  120.125   6.6798  156.568   7.1835  109.331   3.0548  124.854   2.8767 -15.52240 4.196148 
1 1 1   19   23   12 o   56.335   2.7701   31.794   3.1099   28.896   4.2005   35.310   4.6265   53.513   3.9247   59.157   3.9104 -5.643192 5.540268 
1 1 1   19   23   13 o   48.942   3.3640   24.269   3.2179   24.012   4.1255   24.668   5.1422   48.692   4.2363   49.192   5.2267 -0.4996300 6.727900 
1 1 1   19   23   14 o   45.213   3.3744   20.484   3.0213   18.781   3.9502   22.885   4.6899   43.008   4.5924   47.417   4.9454 -4.409481 6.748885 
1 1 1   19   23   15 o   74.865   2.4796   56.549   3.7062   57.123   5.4152   56.043   5.0832   75.203   3.6004   74.526   3.4104 0.6765594 4.959176 
1 1 1   19   23   16 o   50.959   3.0555   25.076   2.9843   22.052   3.6466   31.210   5.1930   46.624   3.9107   55.293   4.6958 -8.669514 6.110989 
1 1 1   19   23   17 o   20.802   5.0762   3.9027   2.5390   2.6664   3.2370   5.8796   4.0933   17.941   6.7065   23.663   7.6219 -5.721807 10.15236 
1 1 1   19   23   18 f   71.171   2.1725   50.930   3.0570   49.237   4.0017   53.302   4.7372   69.813   2.8660   72.528   3.2657 -2.715118 4.345007 
1 1 1   19   23   19 o   56.473   2.5575   31.511   2.7955   28.765   3.4766   36.535   4.7025   53.202   3.2673   59.744   3.9355 -6.541672 5.115059 
1 1 1   19   23   20 o  100.618   1.9645  101.430   3.9317   90.610   5.2517  115.227   5.9306   94.581   2.7763  106.655   2.7802 -12.07487 3.929065 
1 1 1   19   23   21 o   28.117   4.6869   8.2452   2.4645   6.9598   2.9747   11.058   4.4006   25.049   6.0064   31.186   7.1965 -6.136404 9.373737 
1 1 1   19   23   22 o   27.000   5.1974   8.3981   2.5881   8.5073   2.9323   8.0130   5.5060   27.854   5.4583   26.146   8.8463 1.707066 10.39473 
1 1 1   19   23   23 f   22.899   5.1561   6.5567   2.8756   8.3277   3.2179  -0.4636   6.4068   27.185   6.0732   18.613   8.3341 8.572289 10.31211 
1 1 1   19   23   24 o   38.191   4.7138   16.121   3.4039   29.242   5.3064   6.9476   4.4371   52.220   5.0808   24.162   7.9413 28.05823 9.427535 
1 1 1   19   23   25 o   25.258   6.9576   7.3367   4.3305   8.9844   10.174   6.9721   4.7857   26.641   11.212   23.874   8.2410 2.766962 13.91511 
1 1 1   19   23   26 f   16.133   5.1019  -0.1275   3.3705  -0.4430   5.0393   0.1279   4.5339   16.261   7.3316   16.005   7.0968 0.2562237 10.20374 
1 1 1   19   23   27 o   19.264   5.4915   2.4329   3.4102   7.2071   5.3189  -0.8994   4.4437   23.599   8.6331   14.929   6.7894 8.669262 10.98299 
1 1 1   19   24    0 o   60.125   6.9387   41.321   5.1942   42.217   5.6880   36.820   12.744   64.378   4.4610   55.871   13.141 0.000000 0.000000 
1 1 1   19   24    1 o   46.136   3.2314   21.720   2.9474   24.432   4.0657   18.716   4.2791   49.244   4.1281   43.028   4.9725 6.216507 6.462741 
1 1 1   19   24    2 o   50.803   3.0382   25.917   3.0766   23.106   4.2192   29.110   4.4959   47.862   4.4076   53.744   4.1826 -5.882133 6.076307 
1 1 1   19   24    3 o   63.424   3.6039   42.969   4.1309   35.030   7.2725   46.751   5.0192   58.681   6.1967   68.167   3.6815 -9.486557 7.207791 
1 1 1   19   24    4 o  114.616   2.6404  133.791   5.9787  116.784   8.7710  148.552   8.1712  107.662   4.0734  121.571   3.3607 -13.90861 5.280786 
1 1 1   19   24    5 o  143.889   2.9748  185.892   7.8258  156.889   9.1029  268.054   15.321  124.876   3.6448  162.901   4.7026 -38.02510 5.949657 
1 1 1   19   24    6 o   48.796   3.3745   24.768   3.1843   27.810   4.1830   20.576   4.9106   52.542   3.9807   45.051   5.4500 7.491226 6.748976 
1 1 1   19   24    7 o   80.192   2.4244   63.487   3.8495   56.335   5.0304   73.593   5.9800   74.851   3.3603   85.533   3.4958 -10.68115 4.848885 
1 1 1   19   24    8 o   48.243   3.6549   25.510   3.2417   31.266   4.1934   16.961   5.1102   55.713   3.7634   40.774   6.2666 14.93970 7.309764 
1 1 1   19   24    9 o   54.338   2.7664   29.858   2.9902   30.718   4.0596   28.839   4.4210   55.221   3.6757   53.455   4.1352 1.766430 5.532732 
1 1 1   19   24   10 o   71.849   2.4035   50.837   3.3661   36.799   4.4425   69.761   5.1579   60.416   3.6766   83.282   3.0967 -22.86662 4.806955 
1 1 1   19   24   11 f   32.758   4.5124   11.003   2.8850   9.0394   3.8108   13.638   4.4157   29.056   6.6914   36.459   6.0557 -7.403151 9.024726 
1 1 1   19   24   12 o   30.602   4.8579   9.4863   2.8830   6.8297   3.6789   13.714   4.6410   25.289   7.0262   35.914   6.7103 -10.62520 9.715717 
1 1 1   19   24   13 o   72.050   2.3392   53.142   3.3174   61.020   4.5627   44.308   4.8317   77.865   2.9299   66.235   3.6474 11.63020 4.678448 
1 1 1   19   24   14 o   46.349   3.0744   21.591   2.8112   20.435   3.6460   23.285   4.4146   44.884   4.0615   47.814   4.6165 -2.929630 6.148838 
1 1 1   19   24   15 o   42.099   3.7474   20.041   2.7821   25.467   3.6450   12.467   4.3063   50.130   3.6355   34.068   6.5540 16.06211 7.494775 
1 1 1   19   24   16 o   49.557   3.6040   25.192   3.5645   26.506   5.2535   24.071   4.8523   50.729   5.1781   48.386   5.0142 2.342583 7.207943 
1 1 1   19   24   17 o   31.985   4.2931   11.478   2.5985   13.835   3.4213   8.2648   3.9945   36.661   4.6660   27.308   7.2076 9.353306 8.586118 
1 1 1   19   24   18 o   39.892   3.3358   16.898   2.5649   18.531   3.3275   14.509   4.0262   42.539   3.9111   37.245   5.4050 5.294235 6.671616 
1 1 1   19   24   19 o   35.674   3.5984   12.786   2.5089   10.980   3.1634   15.848   4.1191   32.474   4.8707   38.873   5.2981 -6.399719 7.196759 
1 1 1   19   24   20 o   36.839   3.8562   14.824   2.5875   15.515   3.2083   13.537   4.3764   38.746   4.1402   34.931   6.5068 3.814487 7.712325 
1 1 1   19   24   21 o   39.339   3.4522   16.374   2.5376   16.491   3.0968   16.134   4.4272   39.929   3.8778   38.749   5.7127 1.180115 6.904494 
1 1 1   19   24   22 o   55.475   2.3390   32.030   2.5495   34.526   3.3959   28.807   3.8596   58.146   2.9202   52.803   3.6547 5.342983 4.678012 
1 1 1   19   24   23 o   24.278   6.3418   6.9064   3.8933   7.4971   4.5027   5.1560   7.7503   24.958   7.9894   23.599   9.8510 1.359413 12.68352 
1 1 1   19   24   24 o   24.818   5.3570   5.9815   3.6011   14.179   5.3036  -1.0301   4.9051   33.838   7.9607   15.797   7.1704 18.04127 10.71392 
1 1 1   19   24   25 o   23.803   5.7788   7.0451   3.3161   6.8492   4.4791   7.2827   4.9332   23.529   7.9788   24.077   8.3617 -0.5481491 11.55761 
1 1 1   19   24   26 o   22.085   6.0540   5.5894   4.2515   8.8195   5.2175  -0.7942   7.3346   25.713   8.6113   18.457   8.5117 7.256058 12.10800 
1 1 1   19   25    0 o   39.145   8.4521   18.340   4.2557   18.152   4.5429   19.683   12.163   42.225   5.3283   36.064   16.043 0.000000 0.000000 
1 1 1   19   25    1 o   73.289   2.2691   53.773   3.3061   62.566   4.8316   46.030   4.5338   78.918   3.0611   67.659   3.3504 11.25842 4.538266 
1 1 1   19   25    2 o   86.986   2.2328   75.601   3.8613   72.280   5.1421   79.894   5.8469   84.825   3.0310   89.146   3.2794 -4.321510 4.465584 
1 1 1   19   25    3 o   55.102   2.9164   30.530   3.2089   28.493   4.4068   32.829   4.6817   53.149   4.1458   57.054   4.1028 -3.905376 5.832701 
1 1 1   19   25    4 o   59.481   3.4689   33.826   3.8667   41.576   7.0645   30.512   4.6201   63.976   5.5212   54.987   4.2011 8.989658 6.937816 
1 1 1   19   25    5 o   69.958   2.4704   49.034   3.4419   46.966   4.6224   51.608   5.1566   68.324   3.3827   71.592   3.6013 -3.268677 4.940867 
1 1 1   19   25    6 o   96.081   2.3971   92.166   4.5881  102.916   6.8461   83.401   6.1818  101.128   3.3849   91.035   3.3953 10.09309 4.794290 
1 1 1   19   25    7 o   67.016   2.3494   45.114   3.1378   44.160   4.2424   46.267   4.6622   66.250   3.2018   67.781   3.4392 -1.530556 4.698899 
1 1 1   19   25    8 o   42.195   3.4157   18.043   2.8581   17.769   3.7906   18.405   4.3512   41.864   4.5273   42.527   5.1158 -0.6628456 6.831416 
1 1 1   19   25    9 o   50.530   2.8888   25.710   2.9114   23.432   3.9657   28.373   4.2878   48.109   4.1216   52.951   4.0488 -4.841530 5.777589 
1 1 1   19   25   10 o   50.724   2.8724   26.096   2.9039   26.855   3.9819   25.233   4.2442   51.543   3.8627   49.905   4.2523 1.638088 5.744783 
1 1 1   19   25   11 o   83.911   2.2289   69.468   3.7016   59.495   4.8498   83.386   5.7293   76.845   3.1556   90.977   3.1488 -14.13168 4.457834 
1 1 1   19   25   12 o   27.563   4.8836   8.1553   2.6687   7.8120   3.5302   8.6132   4.0766   26.931   6.5973   28.196   7.2023 -1.264765 9.767204 
1 1 1   19   25   13 o   68.999   2.1806   46.969   2.9724   38.753   3.8999   58.357   4.5915   61.949   3.1476   76.049   3.0188 -14.10022 4.361252 
1 1 1   19   25   14 o   55.852   2.5954   32.151   2.8470   35.354   3.8163   28.133   4.2750   59.129   3.2271   52.575   4.0657 6.554466 5.190779 
1 1 1   19   25   15 o   61.816   2.3281   38.415   2.8622   35.973   3.8108   41.574   4.3350   59.604   3.1968   64.028   3.3853 -4.423965 4.656138 
1 1 1   19   25   16 o   42.233   3.3408   17.663   2.6949   16.020   3.2900   21.013   4.6983   39.523   4.1621   44.943   5.2270 -5.420280 6.681636 
1 1 1   19   25   17 o   18.318   4.8171   2.9350   2.2761   2.8048   2.8133   3.1818   3.8727   17.398   6.2871   19.237   7.2999 -1.838732 9.634120 
1 1 1   19   25   18 o   47.024   2.6482   21.405   2.4083   17.891   2.9769   28.061   4.0969   41.811   3.5599   52.236   3.9215 -10.42560 5.296338 
1 1 1   19   25   19 o   27.454   4.2438   9.2454   2.3832   12.827   3.0626   3.7475   3.7943   35.160   4.3554   19.748   7.2848 15.41127 8.487529 
1 1 1   19   25   20 o   31.800   4.4232   10.040   2.4439   8.5441   2.8190   14.566   4.9034   27.964   5.2341   35.636   7.1318 -7.671551 8.846379 
1 1 1   19   25   21 o   25.543   5.6888   7.6930   3.2966   9.3732   4.6983   6.0635   4.6267   27.941   7.9981   23.146   8.0920 4.795313 11.37764 
1 1 1   19   25   22 o   25.131   6.2014   7.5628   3.6674   7.5171   4.3981   7.6671   6.6440   24.966   7.8864   25.297   9.5727 -0.3316078 12.40286 
1 1 1   19   25   23 o   32.257   6.3390   14.363   4.3250   16.246   5.2847   10.545   7.5265   36.742   7.4514   27.772   10.257 8.970013 12.67795 
1 1 1   19   25   24 o   21.192   6.2069   4.2822   4.3555   5.8130   5.3406   1.2418   7.5265   22.322   8.5427   20.063   9.0068 2.259914 12.41373 
1 1 1   19   25   25 o   21.441   5.7597   5.2678   3.5235   3.0540   5.0805   7.3194   4.8907   19.055   7.9664   23.826   8.3207 -4.771416 11.51944 
1 1 1   19   26    0 f  118.577   3.7437  136.097   8.0113  127.892   9.3809  158.203   15.398  112.560   4.1796  124.595   6.2122 0.000000 0.000000 
1 1 1   19   26    1 o   93.852   2.2362   88.342   4.1907   82.735   5.7454   94.716   6.1261   90.679   3.1680   97.025   3.1570 -6.345764 4.472405 
1 1 1   19   26    2 o   72.781   2.2682   53.218   3.2978   56.887   4.7698   49.858   4.5645   75.185   3.1720   70.377   3.2429 4.808372 4.536322 
1 1 1   19   26    3 o   78.981   2.1905   62.751   3.4522   63.112   5.0621   62.437   4.7202   79.177   3.1967   78.785   2.9956 0.3923721 4.380908 
1 1 1   19   26    4 o   98.285   2.9212   87.338   4.9558  119.237   10.625   78.468   5.6026  108.296   4.9054   88.275   3.1734 20.02126 5.842400 
1 1 1   19   26    5 o   50.637   2.8772   25.903   2.9112   27.078   4.2273   24.842   4.0149   51.725   4.0863   49.549   4.0515 2.176594 5.754347 
1 1 1   19   26    6 o   53.903   2.7610   29.261   2.9397   36.026   4.3146   23.400   4.0161   59.738   3.6113   48.068   4.1775 11.66966 5.522069 
1 1 1   19   26    7 o   75.601   2.6937   56.818   3.8095   55.167   4.6011   60.418   6.7930   74.015   3.1082   77.187   4.4003 -3.172470 5.387387 
1 1 1   19   26    8 o   69.831   2.7761   49.639   3.6174   50.227   4.4035   48.420   6.3439   70.617   3.1179   69.046   4.5940 1.570267 5.552107 
1 1 1   19   26    9 o   57.389   3.4895   30.547   3.4691   27.858   3.9378   39.867   7.3315   52.488   3.7511   62.289   5.8851 -9.800499 6.978920 
1 1 1   19   26   10 o   83.476   2.8290   69.322   4.5357   66.007   5.6153   75.545   7.6938   80.806   3.4746   86.146   4.4656 -5.339622 5.658068 
1 1 1   19   26   11 o  118.400   2.3878  140.548   5.6260  129.685   7.5107  154.434   8.4921  113.257   3.3158  123.542   3.4369 -10.28542 4.775631 
1 1 1   19   26   12 o   25.681   4.6178   6.9285   2.3639   5.6434   3.0731   8.7909   3.6994   22.908   6.4403   28.454   6.6195 -5.546349 9.235552 
1 1 1   19   26   13 f   25.429   4.3185   7.3238   2.3160   9.8540   3.0206   3.7145   3.6076   30.952   4.8794   19.905   7.1267 11.04681 8.637060 
1 1 1   19   26   14 o   17.507   4.6920   2.1886   2.4123   4.1201   3.2209  -0.2792   3.6407   20.092   6.7660   14.921   6.5023 5.171302 9.383904 
1 1 1   19   26   15 o   38.806   3.3007   16.096   2.4349   17.658   3.1049   13.601   3.9240   41.566   3.7349   36.046   5.4431 5.520302 6.601303 
1 1 1   19   26   16 o   30.575   3.8387   9.5082   2.2203   5.3529   2.8613   15.797   3.5202   22.076   6.2171   39.075   4.5044 -16.99923 7.677386 
1 1 1   19   26   17 o   49.944   2.8126   25.700   2.6162   25.689   3.1726   25.724   4.6245   50.201   3.1600   49.686   4.6537 0.5143433 5.625130 
1 1 1   19   26   18 o   29.367   4.3656   9.3891   2.3225   9.2671   2.7588   9.6860   4.3028   29.776   4.6326   28.959   7.4008 0.8172512 8.731162 
1 1 1   19   26   19 o   26.261   5.6986   8.2165   3.3575   9.9403   4.6074   6.2646   4.9028   28.941   7.7877   23.582   8.3216 5.359339 11.39720 
1 1 1   19   26   20 o   26.263   5.6799   7.9614   3.3661   5.2388   4.5416   11.280   5.0144   21.979   7.9835   30.547   8.0814 -8.567974 11.35981 
1 1 1   19   26   21 o   35.322   5.9857   15.108   3.9360   14.341   4.7261   16.843   7.1108   35.008   6.9974   35.636   9.7133 -0.6285896 11.97130 
1 1 1   19   26   22 o   43.931   5.9843   21.538   5.2580   21.538   5.2580  ?   ?    43.931   5.9843  ?   ?       ?      ? 
1 1 1   19   26   23 o   52.638   3.8640   30.631   4.0600   33.257   5.8465   28.185   5.6423   54.947   5.3201   50.329   5.6053 4.617836 7.728080 
1 1 1   19   26   24 o   33.481   5.5196   14.463   3.6558   11.866   5.3808   16.689   4.9823   29.777   8.5711   37.186   6.9570 -7.408369 11.03916 
1 1 1   19   27    0 o   35.764   5.6074   23.802   4.1168   32.060   4.7518  -1.0489   8.2433   55.949   4.2965   15.579   10.359 0.000000 0.000000 
1 1 1   19   27    1 o   48.141   2.8845   23.357   2.7710   21.927   3.7693   25.039   4.0877   46.549   4.0487   49.733   4.1096 -3.184437 5.769001 
1 1 1   19   27    2 o   55.372   2.5475   30.954   2.8209   30.356   3.9835   31.555   3.9953   54.832   3.6324   55.913   3.5728 -1.081333 5.095066 
1 1 1   19   27    3 o   64.373   3.0305   37.732   3.5523   32.477   4.1258   52.790   6.9844   56.712   3.6375   72.033   4.8480 -15.32113 6.060909 
1 1 1   19   27    4 o   75.972   3.4833   63.746   4.7031   46.684   8.1991   72.113   5.7416   67.391   6.0832   84.552   3.3953 -17.16124 6.966620 
1 1 1   19   27    5 o   89.995   3.0558   77.898   4.9776   72.619   5.8143   92.380   9.6308   84.827   3.4272   95.163   5.0602 -10.33644 6.111526 
1 1 1   19   27    6 o   27.670   4.4011   8.4325   2.4327   5.6750   3.7197   10.493   3.2157   23.283   7.2334   32.057   5.0157 -8.773582 8.802219 
1 1 1   19   27    7 o   23.623   4.8422   5.9578   2.4154   5.8975   3.5600   6.0092   3.2880   23.561   7.0283   23.685   6.6626 -0.1244583 9.684406 
1 1 1   19   27    8 o   28.447   4.2483   8.6713   2.3405   8.8281   3.3849   8.5277   3.2398   28.678   6.0858   28.216   5.9291 0.4620132 8.496565 
1 1 1   19   27    9 o   32.244   4.0737   11.010   2.5307   11.510   3.3620   10.357   3.8442   33.489   5.0196   30.999   6.4174 2.489847 8.147370 
1 1 1   19   27   10 o   60.226   2.2153   36.576   2.6627   33.381   3.6748   40.109   3.8634   57.450   3.1983   63.002   3.0660 -5.552677 4.430546 
1 1 1   19   27   11 o   51.269   2.3882   26.373   2.4356   23.768   3.2497   29.711   3.6790   48.415   3.3560   54.122   3.3988 -5.706238 4.776473 
1 1 1   19   27   12 o   20.554   4.5239   4.5484   2.0980   5.4446   2.7244   3.2424   3.2887   22.372   5.9743   18.736   6.7949 3.635273 9.047807 
1 1 1   19   27   13 o   19.995   4.5418   4.2345   2.0775   4.8190   2.7875   3.5042   3.1160   21.090   6.2012   18.900   6.6376 2.190304 9.083637 
1 1 1   19   27   14 o   43.335   3.1705   18.086   2.4894   16.459   2.9007   22.635   4.8496   40.135   3.6136   46.535   5.2107 -6.399609 6.341089 
1 1 1   19   27   15 o   19.185   4.2501   4.0354   2.2508   6.5233   2.5891  -3.6600   4.5537   24.426   5.4412   13.945   6.5305 10.48098 8.500222 
1 1 1   19   27   16 o   28.895   4.3549   10.221   2.2181   11.501   2.5910   6.7083   4.2915   33.418   3.8766   24.372   7.7995 9.045874 8.709804 
1 1 1   19   27   17 o   54.070   3.1071   30.541   3.3597   30.789   4.7332   30.289   4.7698   54.310   4.3575   53.829   4.4305 0.4811172 6.214278 
1 1 1   19   27   18 f   20.939   5.6391   3.3896   3.2150   1.3238   3.9564   7.4056   5.5163   16.730   7.0141   25.149   8.8317 -8.419821 11.27813 
1 1 1   19   27   19 o   24.320   5.2835   6.6492   3.2647   11.195   4.4530   1.3662   4.8007   30.791   7.3270   17.848   7.6143 12.94315 10.56708 
1 1 1   19   27   20 o   46.984   3.8710   24.384   3.5827   26.734   4.8571   21.580   5.3059   49.914   4.8655   44.054   6.0221 5.859528 7.741986 
1 1 1   19   27   21 o   27.681   5.6681   9.7749   3.4683   12.293   4.6855   6.7230   5.1583   31.788   7.4850   23.574   8.5137 8.214533 11.33617 
1 1 1   19   27   22 o   22.361   8.3599   6.0814   5.0301   6.0814   5.0301  ?   ?    22.361   8.3599  ?   ?       ?      ? 
1 1 1   19   27   23 o   29.807   5.9205   11.734   3.7336   14.461   5.4262   9.2825   5.1451   33.315   8.1904   26.298   8.5515 7.017220 11.84103 
1 1 1   19   28    0 o   31.048   7.2783   10.773   3.4739   9.1212   3.9192   16.830   7.5040   26.679   8.3890   35.417   11.896 0.000000 0.000000 
1 1 1   19   28    1 o   35.963   3.4472   13.215   2.4778   13.584   3.5839   12.877   3.4295   36.436   4.9180   35.490   4.8317 0.9464645 6.894321 
1 1 1   19   28    2 o   27.335   4.5565   8.2027   2.4590   6.7022   3.6794   9.4137   3.3056   24.928   7.0596   29.743   5.7626 -4.814732 9.112947 
1 1 1   19   28    3 o   33.381   3.7865   11.449   2.4572   13.483   3.7186   9.8731   3.2737   36.249   5.1293   30.512   5.5713 5.736788 7.572921 
1 1 1   19   28    4 o   59.448   3.2860   33.724   3.6426   29.967   4.3259   42.879   6.7532   54.306   3.9829   64.591   5.2277 -10.28519 6.572058 
1 1 1   19   28    5 o   57.115   2.5529   34.110   2.8056   24.209   4.0493   43.251   3.8909   48.766   4.1518   65.465   2.9718 -16.69889 5.105748 
1 1 1   19   28    6 o   23.148   4.6624   5.5405   2.2080   6.8470   3.6290   4.7726   2.7822   25.114   6.9786   21.182   6.1847 3.931803 9.324822 
1 1 1   19   28    7 o   57.322   2.2606   33.298   2.5822   32.483   3.7895   34.004   3.5282   56.635   3.3455   58.009   3.0411 -1.373905 4.521136 
1 1 1   19   28    8 o   41.100   3.1771   16.761   2.4148   18.776   4.4434   15.916   2.8767   42.625   5.2122   39.574   3.6345 3.050705 6.354239 
1 1 1   19   28    9 o   60.130   3.5989   35.251   3.9719   32.225   4.6749   43.103   7.5313   56.104   4.1662   64.157   5.8695 -8.052574 7.197807 
1 1 1   19   28   10 o   64.300   2.9423   42.564   3.7307   43.329   4.9128   41.520   5.7340   65.131   3.7715   63.468   4.5172 1.662910 5.884634 
1 1 1   19   28   11 o   41.494   4.1947   17.966   3.4594   15.725   4.6221   20.819   5.2163   38.565   5.9927   44.422   5.8712 -5.857700 8.389501 
1 1 1   19   28   12 o   27.314   5.1618   8.5695   3.1770   12.796   4.3024   3.5018   4.7112   34.093   6.5432   20.535   7.9851 13.55796 10.32354 
1 1 1   19   28   13 o   17.029   4.6384   2.4670   1.9321   2.8382   2.1220   0.6670   4.6729   16.628   5.4918   17.430   7.4766 -0.8021183 9.276802 
1 1 1   19   28   14 o   29.197   5.3005   10.427   3.6206   15.080   4.5975   2.8278   5.8747   37.470   6.1350   20.924   8.6453 16.54592 10.60092 
1 1 1   19   28   15 o   22.017   5.9529   4.3775   3.5807   2.9981   4.5415   6.6438   5.8213   19.452   7.7619   24.583   9.0278 -5.130291 11.90582 
1 1 1   19   28   16 o   27.781   6.3713   9.7558   4.0512   6.4659   7.7514   10.992   4.7519   25.124   10.094   30.437   7.7767 -5.313461 12.74251 
1 1 1   19   28   17 o   53.887   3.4828   30.817   3.7352   31.076   5.5675   30.605   5.0370   53.939   5.1609   53.836   4.6781 0.1031723 6.965612 
1 1 1   19   28   18 o   32.330   6.3808   14.574   4.5477   8.2313   8.1231   17.469   5.4885   26.176   10.401   38.484   7.3947 -12.30862 12.76157 
1 1 1   19   28   19 o   38.315   4.7471   16.704   3.5278   13.810   4.7087   20.407   5.3264   34.045   7.1436   42.586   6.2536 -8.541660 9.494120 
1 1 1   19   28   20 o   22.896   5.9069   6.2279   3.5117   6.1422   4.7859   6.3280   5.1688   22.738   8.2017   23.053   8.5029 -0.3156662 11.81387 
1 1 1   19   28   21 o   22.726   6.0165   6.1206   4.3657   10.201   5.2503  -3.0208   7.8590   27.573   8.5993   17.878   8.4170 9.694653 12.03301 
1 1 1   19   28   22 o   20.316   5.8680   4.3887   3.7766   5.0307   4.8993   3.4486   5.9284   20.789   8.1308   19.842   8.4632 0.9468307 11.73604 
1 1 1   19   29    0 o   14.088   6.3239   1.6251   3.3361   2.3002   3.7269  -1.0970   7.4839   13.573   8.0567   14.603   9.7498 0.000000 0.000000 
1 1 1   19   29    1 o   24.708   4.6434   6.5931   2.3391   7.5808   3.4391   5.7428   3.1907   26.363   6.5447   23.052   6.5888 3.310192 9.286868 
1 1 1   19   29    2 o   35.095   3.7961   12.824   2.4535   19.857   3.7206   7.4134   3.2636   44.087   4.2196   26.103   6.3116 17.98382 7.592181 
1 1 1   19   29    3 o   30.620   3.7871   8.5607   2.1399   14.936   3.8989   5.8123   2.5600   38.026   5.1266   23.213   5.5757 14.81343 7.574264 
1 1 1   19   29    4 o   33.550   3.4174   11.186   2.2295   13.387   3.7156   9.9476   2.7870   35.965   5.1655   31.134   4.4758 4.831118 6.834818 
1 1 1   19   29    5 o   37.565   3.4175   13.741   2.2024   16.236   4.6212   13.007   2.5052   39.366   5.8695   35.763   3.5026 3.603439 6.835088 
1 1 1   19   29    6 o   29.239   6.1455   8.3143   3.5542   6.2403   4.1546   13.975   6.8635   23.978   7.6743   34.499   9.6008 -10.52099 12.29107 
1 1 1   19   29    7 o   43.021   4.8948   20.842   3.6877   22.010   4.4449   18.262   6.6057   46.096   4.8213   39.945   8.5200 6.150772 9.789607 
1 1 1   19   29    8 o   48.096   3.8005   24.166   3.6421   23.800   4.9282   24.606   5.4064   47.780   5.1572   48.412   5.5837 -0.6325073 7.600950 
1 1 1   19   29    9 o   51.990   4.0865   28.876   3.8858   29.471   4.6790   27.556   6.9757   53.444   4.3774   50.535   6.9018 2.908848 8.172922 
1 1 1   19   29   10 o   42.186   4.1253   19.180   3.3905   20.558   4.4416   17.256   5.2487   44.351   5.0073   40.021   6.5575 4.330467 8.250630 
1 1 1   19   29   11 o   22.138   5.7878   4.4080   3.7794   7.8767   4.8222  -1.1154   6.0851   26.175   8.2568   18.100   8.1129 8.075172 11.57558 
1 1 1   19   29   12 o   21.237   5.2025   4.7571   2.8522   6.5315   3.5834   1.6891   4.7119   24.062   7.0168   18.412   7.6830 5.650255 10.40503 
1 1 1   19   29   13 o   75.222   2.6186   58.352   3.9359   55.421   5.5581   61.300   5.5744   73.272   3.7928   77.173   3.6116 -3.901161 5.237290 
1 1 1   19   29   14 o   18.614   5.3751   2.3511   3.1742   1.5942   4.4297   3.1499   4.5508   17.708   7.4229   19.521   7.7760 -1.813816 10.75013 
1 1 1   19   29   15 o   17.387   5.2240   1.2251   3.1773   0.6892   4.5500   1.7352   4.4388   16.963   7.3288   17.811   7.4464 -0.8481274 10.44795 
1 1 1   19   29   16 o   22.371   5.6201   4.9422   3.3085   8.9030   5.0446   1.9525   4.3828   26.894   8.4374   17.847   7.4263 9.046852 11.24012 
1 1 1   19   29   17 o   22.515   5.9985   5.7094   3.7161   6.8110   5.1564   4.5190   5.3604   23.791   8.5200   21.240   8.4461 2.550663 11.99691 
1 1 1   19   29   18 o   18.684   5.8455   0.8849   4.3246  -3.7167   7.8835   2.8657   5.1723   18.020   8.4682   19.348   8.0602 -1.327553 11.69092 
1 1 1   19   29   19 o   23.861   5.7714   7.0942   3.2820   6.7791   4.2748   7.5467   5.1223   23.393   7.7947   24.329   8.5136 -0.9360256 11.54288 
1 1 1   19   29   20 o   34.648   7.4218   16.180   4.7864   22.567   11.178   14.745   5.2966   35.261   12.553   34.034   7.9224 1.227203 14.84360 
1 1 1   19   29   21 o   21.700   6.4982   5.2814   3.9593   4.2729   11.421   5.4192   4.2210   22.540   10.481   20.861   7.6849 1.678528 12.99631 
1 1 1   19   30    0 o   26.802   6.7397   10.940   3.3135   11.869   3.7160   7.3372   7.3197   32.318   6.4730   21.286   11.823 0.000000 0.000000 
1 1 1   19   30    1 o   33.036   3.6928   11.664   2.3271   14.446   3.3077   8.9364   3.2746   37.432   4.4182   28.640   5.9183 8.792063 7.385582 
1 1 1   19   30    2 o   22.959   3.0223   0.5107   2.0034   15.090   3.5562  -6.2677   2.4249   38.190   4.6560   7.7282   3.8549 30.46137 6.044683 
1 1 1   19   30    3 o   24.886   4.9803   7.8607   2.9741   10.578   3.3985  -1.0261   6.1459   31.315   5.6313   18.457   8.2159 12.85822 9.960552 
1 1 1   19   30    4 o   21.547   5.7018   4.3321   3.2509   4.5347   4.0861   3.9826   5.3660   21.304   7.5889   21.790   8.5119 -0.4857750 11.40368 
1 1 1   19   30    5 o   36.122   7.0320   15.482   5.1599   17.402   8.1773   14.211   6.6513   37.661   10.479   34.583   9.3799 3.077858 14.06397 
1 1 1   19   30    6 o   36.920   5.0891   17.290   3.6080   24.244   4.6876   7.1834   5.6515   48.245   4.8581   25.595   8.9438 22.65022 10.17811 
1 1 1   19   30    7 o   36.550   5.3699   17.012   3.6176   20.396   4.3941   9.8950   6.3730   44.149   4.9765   28.950   9.5173 15.19910 10.73986 
1 1 1   19   30    8 o   32.056   5.3366   11.278   3.3227   9.0052   4.2331   14.925   5.3630   28.026   7.4300   36.085   7.6623 -8.059414 10.67317 
1 1 1   19   30    9 o   33.737   5.7736   13.459   3.6279   13.811   4.3141   12.609   6.7042   35.360   6.3291   32.114   9.6583 3.245819 11.54728 
1 1 1   19   30   10 o   33.401   5.1433   12.702   3.4656   8.0059   4.7959   17.833   5.0135   26.195   8.2286   40.608   6.1730 -14.41267 10.28669 
1 1 1   19   30   11 o   49.387   3.5788   25.918   3.5230   26.873   4.8541   24.855   5.1213   50.487   4.8072   48.286   5.3031 2.201550 7.157675 
1 1 1   19   30   12 o   28.692   6.6026   10.447   4.1885   7.7152   8.7187   11.267   4.7757   26.564   10.692   30.820   7.7497 -4.256247 13.20519 
1 1 1   19   30   13 o   26.020   5.6427   8.0803   3.2181   8.5537   4.4955   7.5828   4.6087   26.767   7.8766   25.273   8.0822 1.494190 11.28545 
1 1 1   19   30   14 o   35.723   4.6735   14.359   3.2592   12.334   4.4241   16.761   4.8196   32.509   7.0046   38.937   6.1889 -6.428242 9.347023 
1 1 1   19   30   15 o   36.567   4.6874   15.357   3.3464   14.672   4.8251   15.992   4.6451   35.270   7.0896   37.864   6.1340 -2.594189 9.374875 
1 1 1   19   30   16 o   45.851   7.1508   28.137   5.3047   28.782   12.035   27.981   5.9098   41.547   13.032   50.154   5.8916 -8.606941 14.30154 
1 1 1   19   30   17 f   21.876   5.3411   5.8543   3.4636  -7.4678   8.0968   8.8382   3.8319   16.674   8.0524   27.078   7.0192 -10.40375 10.68226 
1 1 1   19   30   18 o   18.088   5.7558   0.2890   3.2166   5.1934   8.0355  -0.6469   3.5101   22.571   9.7453   13.606   6.1275 8.964675 11.51161 
1 1 1   19   30   19 o   24.127   5.7913   8.4471   3.6044  -5.6797   11.229   10.070   3.8057   19.496   9.4271   28.757   6.7295 -9.260906 11.58256 
1 1 1   19   31    0 o   16.128   7.5056   1.1455   5.4218  -0.0966   10.436   1.6047   6.3454   17.221   11.502   15.035   9.6462 0.000000 0.000000 
1 1 1   19   31    1 o   16.307   5.2374  -2.0888   3.7585  -0.3775   5.0735  -4.1704   5.5954   17.148   7.5677   15.466   7.2422 1.682137 10.47471 
1 1 1   19   31    2 o   31.733   5.4625   10.632   3.5697   5.7617   4.5512   18.417   5.7544   23.112   8.0309   40.353   7.4066 -17.24096 10.92492 
1 1 1   19   31    3 o   23.582   6.5897   6.2264   3.2269   6.2264   3.2269  ?   ?    23.582   6.5897  ?   ?       ?      ? 
1 1 1   19   31    4 o   19.016   5.9021   0.4211   3.3659  -0.0843   3.7116   2.7612   7.9869   15.067   6.5655   22.965   9.8100 -7.898003 11.80430 
1 1 1   19   31    5 o   20.115   5.4933   2.3312   3.0226   0.3500   3.6223   6.8730   5.4845   15.320   6.5773   24.911   8.8003 -9.591631 10.98666 
1 1 1   19   31    6 o   23.327   5.6655   6.1484   3.1437   7.0394   3.6766   3.7256   6.0627   24.845   7.0636   21.809   8.8599 3.036133 11.33103 
1 1 1   19   31    7 o   43.754   4.6927   22.762   3.4769   25.119   4.1867   17.524   6.2415   49.120   4.2617   38.388   8.3620 10.73278 9.385354 
1 1 1   19   31    8 o   46.926   3.7704   24.115   3.4245   27.331   4.5459   19.895   5.2071   51.092   4.4487   42.760   6.0888 8.332123 7.540853 
1 1 1   19   31    9 o   64.537   5.7203   44.398   6.2089   56.189   13.371   41.157   7.0106   67.299   9.9342   61.775   5.6743 5.523987 11.44052 
1 1 1   19   31   10 o   21.111   6.3587   2.5713   4.0733   4.2052   8.5634   2.0935   4.6307   23.788   10.160   18.434   7.6495 5.354090 12.71739 
1 1 1   19   31   11 o   24.902   5.8905   7.7888   4.0832  -3.8128   8.6226   11.142   4.6359   19.223   8.9995   30.581   7.6027 -11.35825 11.78101 
1 1 1   19   31   12 o   51.870   5.0645   31.009   3.4330   30.488   8.9975   31.098   3.7139   48.866   9.5469   54.875   3.3840 -6.009007 10.12895 
1 1 1   19   31   13 o   49.272   5.0473   28.449   3.3716   27.508   8.4173   28.629   3.6798   46.034   9.4669   52.509   3.5039 -6.474968 10.09456 
1 1 1   19   31   14 o   19.880   6.3921   1.3212   3.2231   4.6195   11.408   1.0351   3.3600   24.555   11.053   15.206   6.4237 9.348760 12.78415 
1 1 1   19   31   15 o   24.264   6.3634   7.2250   3.5058   1.6473   11.357   7.8125   3.6858   23.061   10.618   25.466   7.0162 -2.405437 12.72685 
1 1 1   19   31   16 o   22.891   6.2983   6.0147   3.5344   6.8782   8.5105   5.8347   3.8853   23.929   10.171   21.853   7.4311 2.076750 12.59660 
1 1 1   19   31   17 o   20.795   6.1823   3.3835   3.4284   7.6317   8.3541   2.5231   3.7596   24.367   10.203   17.222   6.9842 7.144491 12.36461 
1 1 1   19   31   18 o   31.723   6.3745   9.6960   3.4723   26.041   8.5689   6.4847   3.7981   41.031   10.419   22.416   7.3473 18.61480 12.74899 
1 1 1   19   32    0 o   18.701   6.4895   5.8770   2.9604  -6.6632   11.261   6.8080   3.0683   14.946   10.493   22.455   7.6383 0.000000 0.000000 
1 1 1   19   32    1 o   18.795   4.0067   3.7273   1.9931   6.4966   2.5371  -0.7363   3.2211   24.244   5.3745   13.345   5.9440 10.89948 8.013480 
1 1 1   19   32    2 o   35.914   5.7397   11.071   3.0425   23.553   8.3149   9.1415   3.2692   43.202   9.8401   28.626   5.9118 14.57609 11.47943 
1 1 1   19   32    3 o   21.625   6.1922   2.8057   3.0664   8.1693   8.1328   1.9169   3.3107   26.764   10.474   16.486   6.6081 10.27847 12.38441 
1 1 1   19   32    4 o   34.089   5.8854   13.646   3.1477   13.820   8.1622   13.615   3.4115   32.252   10.771   35.926   4.7480 -3.674061 11.77083 
1 1 1   19   32    5 o   19.520   6.1107  -0.9117   4.4078   4.8847   7.9056  -3.5265   5.3097   23.895   9.9602   15.145   7.0823 8.749877 12.22147 
1 1 1   19   32    6 o   40.919   5.4421   16.219   3.1195   24.887   8.5630   14.893   3.3497   44.168   9.9348   37.670   4.4462 6.498703 10.88430 
1 1 1   19   32    7 o   19.658   5.9126   2.4272   3.0470   1.9917   8.4326   2.4926   3.2677   22.179   9.7761   17.138   6.6531 5.040403 11.82525 
1 1 1   19   32    8 f   30.498   6.8934   11.119   3.4379   11.197   12.674   11.113   3.5718   29.487   12.467   31.509   5.8863 -2.022980 13.78683 
1 1 1   19   32    9 o   22.629   5.8417   5.9275   3.0947   0.9524   8.5363   6.6804   3.3206   21.326   9.5827   23.932   6.6838 -2.605774 11.68335 
1 1 1   19   32   10 o   21.236   6.0922   3.9469   3.1337   5.0286   8.3807   3.7711   3.3788   23.543   10.053   18.930   6.8851 4.612982 12.18440 
1 1 1   19   32   11 o   21.140   6.1744   2.8120   3.2175   8.6516   8.1132   1.7222   3.5049   26.047   10.380   16.234   6.6890 9.812965 12.34889 
1 1 1   19   32   12 o   25.729   6.1942   7.4360   3.2674   10.713   7.2915   6.6126   3.6549   27.975   10.120   23.483   7.1450 4.492090 12.38838 
1 1 1   19   32   13 o   25.298   5.8771   8.9700   3.3535  -3.6257   11.581   10.123   3.5036   21.035   10.028   29.560   6.1317 -8.525251 11.75423 
1 1 1   19   32   14 o   27.733   7.1203   8.8238   3.5558   16.089   12.182   8.1472   3.7177   29.768   12.383   25.698   7.0318 4.070673 14.24062 
1 1 1   19   32   15 o   19.497   6.0786   0.7431   3.3242   8.7326   8.6335  -0.6476   3.6020   25.232   10.456   13.763   6.2021 11.46884 12.15717 
1 1 1   19   32   16 o   40.232   5.9385   22.250   3.6746   20.298   8.5696   22.689   4.0675   34.848   11.008   45.617   4.4583 -10.76962 11.87699 
1 1 1   19   33    0 o   21.341   13.118   7.7503   10.589   7.7503   10.589  ?   ?    21.341   13.118  ?   ?  0.000000 0.000000 
1 1 1   19   33    1 o   25.107   7.7722   4.8064   7.4711   6.4777   10.666   3.1967   10.468   26.081   11.244   24.133   10.733 1.947813 15.54433 
1 1 1   19   33    2 f   26.183   7.0625   8.2778   5.1614   9.2880   7.0730   7.1271   7.5487   27.169   9.9538   25.197   10.022 1.972044 14.12495 
1 1 1   19   33    3 o   34.335   7.3290   15.817   5.4169   17.963   8.2414   14.185   7.1876   36.110   10.677   32.560   10.043 3.549870 14.65795 
1 1 1   19   33    4 o   24.897   6.3589   4.8423   2.9202   13.658   8.3132   3.6014   3.1190   31.241   10.854   18.553   6.6281 12.68840 12.71781 
1 1 1   19   33    5 o   27.626   6.9018   8.2938   3.2631   11.555   11.996   8.0332   3.3909   28.983   12.185   26.268   6.4849 2.714693 13.80361 
1 1 1   19   33    6 o   36.928   6.7037   18.467   3.4440   16.402   12.175   18.646   3.5907   31.844   12.708   42.012   4.2734 -10.16858 13.40739 
1 1 1   19   33    7 f   18.414   5.8890   1.4898   3.2736  -8.8757   12.003   2.3228   3.4026   19.971   9.6723   16.856   6.7208 3.115324 11.77803 
1 1 1   19   33    8 o   29.450   5.8063   11.747   3.2877   7.2074   8.4863   12.549   3.5662   24.959   10.356   33.941   5.2535 -8.981682 11.61266 
1 1 1   19   33    9 o   38.425   5.7546   21.657   3.3689   12.680   8.3675   23.394   3.6803   29.631   10.829   47.218   3.8972 -17.58725 11.50918 
1 1 1   19   33   10 o   21.025   5.9570   3.9627   3.1001   6.3218   7.3776   3.4568   3.4163   23.692   9.7236   18.357   6.8843 5.334332 11.91395 
1 1 1   19   33   11 o   37.542   6.8107   18.336   3.4645   21.927   12.015   18.010   3.6182   34.127   12.885   40.957   4.4171 -6.829266 13.62134 
1 1 1   19   33   12 o   19.801   6.5726  -2.5051   3.3596   13.544   11.709  -3.9450   3.5071   28.345   11.983   11.258   5.4030 17.08697 13.14521 
1 1 1   19   33   13 o   21.301   5.9896   5.3939   3.5196  -6.5929   11.881   6.5470   3.6850   19.689   9.5619   22.913   7.2159 -3.223541 11.97910 
1 1 1   19   33   14 o   15.862   5.1797  -0.2576   3.4573  -8.1653   8.5349   1.2946   3.7815   16.135   7.8947   15.589   6.7076 0.5453329 10.35942 
1 1 1   19   34    0 f   18.655   8.5156   1.5414   7.8772   11.095   10.852  -9.0995   11.453   23.342   13.796   13.968   9.9863 0.000000 0.000000 
1 1 1   19   34    1 o   25.089   7.5099   4.7254   6.2833   14.701   10.922  -0.2095   7.6818   30.594   12.091   19.584   8.9115 11.01048 15.01988 
1 1 1   19   34    2 o   40.207   7.0078   25.340   6.5698   10.449   11.216   33.118   8.1060   27.692   11.719   52.722   7.6875 -25.02987 14.01560 
1 1 1   19   34    3 o   24.074   7.4030   4.3025   6.1865   10.596   11.146   1.5003   7.4374   27.779   11.715   20.369   9.0534 7.409779 14.80597 
1 1 1   19   34    4 o   31.931   8.1885   13.541   6.2248   23.155   11.747   9.7870   7.3401   36.850   12.893   27.013   10.099 9.836618 16.37708 
1 1 1   19   34    5 o   37.807   9.6348   0.0000   0.0000  ?   ?    19.249   7.3080  ?   ?    37.807   9.6348      ?      ? 
1 1 1   19   34    6 o   22.313   9.3378   0.0000   0.0000  ?   ?    4.9392   6.9913  ?   ?    22.313   9.3378      ?      ? 
1 1 1   19   34    7 o   26.081   7.5073   9.5633   6.1949   5.3350   12.214   11.028   7.1882   24.460   11.159   27.702   10.046 -3.241337 15.01457 
1 1 1   19   34    8 o   26.008   7.2930   9.8637   6.0697   2.0303   11.804   12.679   7.0769   22.690   10.591   29.325   10.029 -6.635527 14.58608 
1 1 1   19   34    9 o   29.903   7.9108   13.536   5.8899   17.176   11.811   12.331   6.7951   30.647   12.399   29.159   9.8274 1.488150 15.82160 
1 1 1   19   34   10 o   20.615   6.6656   1.8356   5.8931  -5.5704   12.623   3.8997   6.6639   20.440   9.9044   20.789   8.9232 -0.3491344 13.33118 
1 1 1   19   34   11 o   17.653   6.8224   0.0000   0.0000  ?   ?    3.2917   3.4281  ?   ?    17.653   6.8224      ?      ? 
1 1 1   19   35    0 o   16.557   7.9821   0.4232   7.7922   1.0685   10.922  -0.2459   11.120   16.784   11.376   16.331   11.200 0.000000 0.000000 
1 1 1   19   35    1 o   18.902   6.1716  -0.9299   5.5320  -3.5095   7.9423   1.5008   7.7097   17.754   8.3910   20.049   9.0524 -2.295246 12.34320 
1 1 1   19   35    2 o   31.994   7.1163   15.312   5.6044   8.4167   8.1205   21.582   7.7443   24.989   10.220   39.000   9.9060 -14.01157 14.23263 
1 1 1   19   35    3 o   34.117   7.2614   17.750   5.6437   12.889   8.4106   21.731   7.6118   28.815   10.803   39.419   9.7066 -10.60378 14.52288 
1 1 1   19   35    4 o   19.190   6.2492  -2.5321   6.2079 -19.1903   11.280   4.7053   7.4351   16.420   8.2077   21.961   9.4258 -5.541313 12.49844 
1 1 1   19   35    5 o   24.749   9.7597   0.0000   0.0000  ?   ?    8.3234   7.1027  ?   ?    24.749   9.7597      ?      ? 
1 1 1   19   35    6 o   18.044   6.1778  -4.9519   6.1272  -5.6062   11.766  -4.7085   7.1771   19.789   9.5828   16.298   7.7994 3.491335 12.35555 
1 1 1   19   35    7 o   36.241   7.7912   23.356   6.4141   19.900   12.789   24.518   7.4139   30.407   12.671   42.075   9.0691 -11.66811 15.58232 
1 1 1   20    0    0 o   28.532   9.9654   11.526   6.8260   8.5048   9.0036   15.609   10.468   24.384   13.262   32.680   14.878 0.000000 0.000000 
1 1 1   20    0    1 f   61.169   5.3964   35.203   6.0263   31.071   7.0315   46.636   11.696   54.517   6.6102   67.821   8.5317 0.000000 0.000000 
1 1 1   20    0    2 o  280.484   5.5110  790.048   28.991  788.637   35.381  792.932   50.575  280.350   6.3173  280.619   9.0319 0.000000 0.000000 
1 1 1   20    0    3 o   67.612   4.0285   46.850   5.3596   49.649   7.5126   43.948   7.6485   69.781   5.4483   65.442   5.9357 0.000000 0.000000 
1 1 1   20    0    4 o  220.717   3.6805  488.496   16.223  496.371   23.251  481.026   22.646  222.449   5.2327  218.986   5.1772 0.000000 0.000000 
1 1 1   20    0    5 o  184.059   4.1028  342.333   14.094  345.928   17.186  334.950   24.632  185.708   4.6334  182.410   6.7722 0.000000 0.000000 
1 1 1   20    0    6 o  225.965   4.6454  512.100   19.572  510.206   23.748  516.109   34.557  225.514   5.2716  226.417   7.6503 0.000000 0.000000 
1 1 1   20    0    7 o  160.475   3.0487  258.103   9.7638  266.826   14.089  250.042   13.544  163.085   4.3262  157.865   4.2966 0.000000 0.000000 
1 1 1   20    0    8 o  182.642   3.9684  333.877   13.688  339.298   23.609  331.132   16.799  183.616   6.4463  181.668   4.6303 0.000000 0.000000 
1 1 1   20    0    9 o  129.024   3.7768  167.440   9.6770  170.225   14.337  165.109   13.115  129.979   5.5367  128.068   5.1384 0.000000 0.000000 
1 1 1   20    0   10 o  126.583   2.8194  160.929   7.1197  159.338   10.172  162.457   9.9691  125.960   4.0468  127.206   3.9267 0.000000 0.000000 
1 1 1   20    0   11 o  237.194   3.8812  564.837   18.390  565.154   26.089  564.523   25.926  237.258   5.5046  237.131   5.4730 0.000000 0.000000 
1 1 1   20    0   12 o  344.276   5.3882  1192.88   37.060  1193.24   52.535  1192.52   52.287  344.323   7.6371  344.229   7.6031 0.000000 0.000000 
1 1 1   20    0   13 o  207.597   3.5050  432.046   14.516  444.367   21.167  421.106   19.945  210.379   5.0370  204.815   4.8752 0.000000 0.000000 
1 1 1   20    0   14 o  247.003   4.9514  613.221   22.829  617.720   40.216  611.081   27.730  247.367   8.1482  246.640   5.6280 0.000000 0.000000 
1 1 1   20    0   15 o   57.880   3.7732   34.513   4.2001   34.111   6.6480   34.781   5.4184   57.412   5.9018   58.348   4.7028 0.000000 0.000000 
1 1 1   20    0   16 o  142.941   2.8529  205.087   8.1255  206.607   11.888  203.753   11.132  143.421   4.1520  142.460   3.9136 0.000000 0.000000 
1 1 1   20    0   17 o   63.617   3.4733   40.163   4.2667   46.591   6.9888   36.343   5.3872   67.542   5.2357   59.691   4.5654 0.000000 0.000000 
1 1 1   20    0   18 o   33.977   10.550   14.561   6.2621   14.561   6.2621  ?   ?    33.977   10.550  ?   ?  0.000000 0.000000 
1 1 1   20    0   19 o  155.257   2.9615  241.963   9.1574  244.872   13.479  239.470   12.480  156.100   4.3247  154.413   4.0472 0.000000 0.000000 
1 1 1   20    0   20 o  165.097   3.0685  274.150   10.106  265.994   14.474  281.909   14.117  162.672   4.4563  167.522   4.2195 0.000000 0.000000 
1 1 1   20    0   21 o  232.432   4.6796  547.737   20.483  539.258   35.247  552.060   25.169  230.676   7.6585  234.189   5.3799 0.000000 0.000000 
1 1 1   20    0   22 o  140.255   2.9251  197.652   8.1180  199.117   12.339  196.535   10.780  140.663   4.3954  139.847   3.8606 0.000000 0.000000 
1 1 1   20    0   23 o   84.860   4.6207   74.133   5.7680   73.602   13.947   74.243   6.3352   83.920   8.4655   85.800   3.7068 0.000000 0.000000 
1 1 1   20    0   24 o   93.722   2.9467   88.421   5.3541   90.002   8.6499   87.439   6.8170   94.299   4.6099   93.145   3.6717 0.000000 0.000000 
1 1 1   20    0   25 o  129.406   2.7976  169.284   7.1920  160.766   10.521  176.755   9.8537  126.278   4.1759  132.534   3.7239 0.000000 0.000000 
1 1 1   20    0   26 o   51.382   5.2747   28.804   4.8216   36.707   6.9212   21.352   6.7207   59.348   5.9391   43.416   8.7187 0.000000 0.000000 
1 1 1   20    0   27 o  135.068   2.8513  185.061   7.6479  172.121   11.123  196.664   10.533  130.478   4.2725  139.658   3.7769 0.000000 0.000000 
1 1 1   20    0   28 o   49.281   4.1290   25.069   3.7766   26.187   6.6397   24.534   4.5917   50.026   6.7077   48.536   4.8166 0.000000 0.000000 
1 1 1   20    0   29 o   14.782   6.5804   1.2168   3.4524   4.5005   6.8486   0.0980   3.9974   18.186   10.864   11.378   7.4284 0.000000 0.000000 
1 1 1   20    0   30 o   82.076   4.2569   70.793   5.2042   70.085   12.329   70.947   5.7408   80.569   7.7849   83.583   3.4469 0.000000 0.000000 
1 1 1   20    0   31 o   39.893   7.7668   23.111   4.0984   17.764   10.366   24.102   4.4620   31.928   14.791   47.859   4.7468 0.000000 0.000000 
1 1 1   20    0   32 o   35.268   8.6271   17.641   5.1076   19.286   9.9628   17.054   5.9489   33.672   14.504   36.864   9.3449 0.000000 0.000000 
1 1 1   20    0   33 o   74.167   7.4114   61.126   10.794   61.126   10.794  ?   ?    74.167   7.4114  ?   ?  0.000000 0.000000 
1 1 1   20    0   34 o   14.097   9.9343  -5.6036   10.283  -5.6036   10.283  ?   ?    14.097   9.9343  ?   ?  0.000000 0.000000 
1 1 1   20    1    0 o  215.577   3.6359  466.012   15.655  474.300   22.298  457.955   21.985  217.472   5.1330  213.683   5.1510 0.000000 0.000000 
1 1 1   20    1    1 o  290.615   3.2597  845.597   18.936  827.982   26.257  864.690   27.335  287.469   4.5668  293.762   4.6526 -6.292603 6.519388 
1 1 1   20    1    2 o  280.317   3.4078  788.058   18.928  783.509   28.752  791.538   25.145  279.560   5.1423  281.075   4.4731 -1.514954 6.815535 
1 1 1   20    1    3 o  152.382   2.2911  232.168   6.9031  234.277   10.614  230.622   9.0875  152.969   3.4694  151.794   2.9934 1.174454 4.582237 
1 1 1   20    1    4 o  154.988   2.3057  240.290   7.0678  239.189   9.3166  241.782   10.848  154.583   3.0134  155.393   3.4906 -0.8098602 4.611382 
1 1 1   20    1    5 o  130.546   2.6676  170.505   6.8421  171.695   10.749  169.695   8.8713  130.910   4.1056  130.183   3.4073 0.7269897 5.335292 
1 1 1   20    1    6 o  212.432   3.0931  452.132   12.392  452.667   21.458  451.864   15.179  212.449   5.0501  212.415   3.5729 0.3355408E-01 6.186252 
1 1 1   20    1    7 o  277.528   3.3673  774.779   18.612  740.175   27.230  805.119   25.497  271.653   5.0120  283.402   4.4984 -11.74988 6.734661 
1 1 1   20    1    8 o  182.801   2.4690  335.134   8.9442  331.362   13.560  338.039   11.900  181.868   3.7279  183.732   3.2384 -1.864059 4.938098 
1 1 1   20    1    9 o   60.360   2.7392   36.511   3.3065   36.448   4.7043   36.574   4.6485   60.307   3.9003   60.413   3.8473 -0.1058693 5.478484 
1 1 1   20    1   10 o  206.327   2.6611  425.996   10.853  422.730   14.271  430.474   16.713  205.422   3.4736  207.232   4.0324 -1.809540 5.322253 
1 1 1   20    1   11 o  228.630   2.8688  521.332   12.911  539.218   20.280  509.141   16.743  231.862   4.3733  225.397   3.7141 6.464996 5.737614 
1 1 1   20    1   12 o  320.511   3.8501  1030.73   24.372  1021.36   31.973  1043.73   37.656  318.900   5.0130  322.123   5.8449 -3.223663 7.700185 
1 1 1   20    1   13 o  177.031   2.2403  313.932   7.9314  311.613   11.120  316.333   11.316  176.367   3.1526  177.694   3.1840 -1.327332 4.480698 
1 1 1   20    1   14 o  168.335   2.5060  283.899   8.4333  279.526   11.720  288.595   12.144  166.995   3.5091  169.675   3.5786 -2.679459 5.012048 
1 1 1   20    1   15 o  151.142   2.2186  229.519   6.6863  211.164   9.5231  247.365   9.3901  145.152   3.2804  157.132   2.9880 -11.98019 4.437213 
1 1 1   20    1   16 o  247.687   2.8413  615.368   14.069  604.603   19.555  626.920   20.257  245.451   3.9834  249.924   4.0527 -4.473480 5.682612 
1 1 1   20    1   17 o   73.825   2.3347   54.738   3.4368   55.894   4.7110   53.422   5.0248   74.668   3.1546   72.982   3.4425 1.686691 4.669308 
1 1 1   20    1   18 o  170.186   2.8895  286.937   9.5384  307.052   15.746  275.276   11.988  174.751   4.5053  165.622   3.6192 9.128830 5.778948 
1 1 1   20    1   19 o  126.367   1.9610  159.945   4.9543  156.897   6.8984  163.192   7.1199  125.125   2.7566  127.608   2.7898 -2.482162 3.921928 
1 1 1   20    1   20 o   85.505   2.4180   73.791   4.0000   71.643   6.4946   75.104   5.0773   84.457   3.8449   86.552   2.9331 -2.095062 4.835919 
1 1 1   20    1   21 o  104.440   2.0643  109.445   4.3051  108.561   6.2517  110.242   5.9372  104.030   3.0048  104.850   2.8313 -0.8207626 4.128523 
1 1 1   20    1   22 o  102.759   2.0542  105.564   4.2008  102.612   5.6324  109.264   6.3062  101.158   2.7839  104.360   3.0214 -3.202209 4.108414 
1 1 1   20    1   23 o  141.647   2.3421  201.264   6.6280  194.848   9.1191  208.449   9.6504  139.266   3.2740  144.029   3.3502 -4.762802 4.684282 
1 1 1   20    1   24 o  131.384   1.9934  172.852   5.2272  167.145   7.1245  179.506   7.6931  129.051   2.7603  133.717   2.8766 -4.666061 3.986769 
1 1 1   20    1   25 o   61.179   2.4503   37.498   2.9808   32.195   4.0751   43.601   4.3714   56.532   3.6042   65.825   3.3205 -9.292912 4.900601 
1 1 1   20    1   26 o  100.276   2.7426  100.634   5.3291   97.651   6.7040  105.754   8.7834   98.402   3.4064  102.150   4.2993 -3.747307 5.485205 
1 1 1   20    1   27 o   27.587   4.9636   8.0333   2.7509   10.188   4.1885   6.3987   3.6479   30.706   6.9771   24.467   7.0620 6.239222 9.927297 
1 1 1   20    1   28 o  151.434   2.0432  231.417   6.1880  231.391   8.7921  231.442   8.7109  151.419   2.9032  151.448   2.8759 -0.2949524E-01 4.086491 
1 1 1   20    1   29 o  103.459   1.9152  107.360   3.9370  115.370   5.9921  101.275   5.2224  106.787   2.8056  100.131   2.6078 6.656563 3.830415 
1 1 1   20    1   30 o   27.489   4.9581   8.5169   2.7357   8.6796   3.8677   8.3540   3.8699   27.763   6.9700   27.216   7.0534 0.5472679 9.916258 
1 1 1   20    1   31 o   21.299   5.1654   4.8249   2.6848   5.9041   3.7740   3.7191   3.8202   22.936   7.3116   19.661   7.2982 3.275408 10.33071 
1 1 1   20    1   32 o   26.685   7.1949   7.2400   4.4925   6.1038   5.0172   11.836   10.091   23.351   8.4000   30.019   11.683 -6.667358 14.38974 
1 1 1   20    1   33 o   42.879   8.0226   26.672   7.0621   22.720   9.9053   30.758   10.072   38.819   11.753   46.939   10.923 -8.119938 16.04524 
1 1 1   20    1   34 o   29.987   7.8389   11.717   7.2816  -0.0703   10.225   23.846   10.372   21.494   9.9646   38.480   12.104 -16.98643 15.67776 
1 1 1   20    1   35 o   31.297   11.983   0.0000   0.0000  ?   ?    17.822   10.513  ?   ?    31.297   11.983      ?      ? 
1 1 1   20    2    0 o  159.028   3.1027  253.834   9.8467  260.113   13.831  247.381   14.021  161.038   4.3012  157.019   4.4729 0.000000 0.000000 
1 1 1   20    2    1 o  192.972   2.5653  373.131   9.8118  370.718   14.883  374.985   13.049  192.403   3.8677  193.540   3.3711 -1.137253 5.130661 
1 1 1   20    2    2 o  267.161   3.4949  715.083   18.667  728.836   26.852  702.218   25.969  269.641   4.9791  264.681   4.9057 4.960236 6.989861 
1 1 1   20    2    3 o  103.835   2.3089  107.755   4.7568  106.540   6.3227  109.340   7.2205  103.168   3.0643  104.502   3.4547 -1.333572 4.617896 
1 1 1   20    2    4 o  110.370   2.2633  121.963   4.9416  122.039   6.5266  121.862   7.5649  110.419   2.9554  110.321   3.4286 0.9815979E-01 4.526518 
1 1 1   20    2    5 o  158.780   2.3139  252.942   7.2828  248.316   11.006  256.546   9.7137  157.472   3.4945  160.088   3.0339 -2.615372 4.627733 
1 1 1   20    2    6 o  153.762   2.6470  232.320   7.4731  248.098   13.815  225.794   8.8852  157.336   4.3904  150.188   2.9580 7.147644 5.293912 
1 1 1   20    2    7 f  100.327   2.5760   98.862   4.8068  106.106   8.6908   95.669   5.7696  102.896   4.2231   97.759   2.9509 5.137329 5.151920 
1 1 1   20    2    8 o   96.404   2.1074   93.073   4.0612   92.155   5.8212   93.944   5.6687   95.938   3.0338   96.870   2.9260 -0.9310074 4.214890 
1 1 1   20    2    9 o  121.299   2.1921  147.294   5.2146  147.545   8.2290  147.126   6.7407  121.369   3.3901  121.229   2.7801 0.1401825 4.384289 
1 1 1   20    2   10 o  154.352   2.0932  238.314   6.4578  231.932   8.9436  245.266   9.3344  152.196   2.9382  156.507   2.9821 -4.311066 4.186395 
1 1 1   20    2   11 o  164.010   2.3133  269.587   7.5200  270.464   9.9971  268.444   11.413  164.337   3.0416  163.684   3.4862 0.6525879 4.626584 
1 1 1   20    2   12 f  172.680   2.1991  298.328   7.5899  308.871   10.977  288.669   10.506  175.599   3.1255  169.762   3.0944 5.836884 4.398197 
1 1 1   20    2   13 o  114.385   1.9495  130.928   4.4581  136.173   6.3944  125.967   6.2187  116.614   2.7417  112.157   2.7723 4.456665 3.899075 
1 1 1   20    2   14 o  101.855   2.0923  101.107   4.1773  117.974   6.7739   90.756   5.3065  108.514   3.1212   95.195   2.7872 13.31940 4.184503 
1 1 1   20    2   15 o  104.989   2.0417  110.821   4.2546  114.003   5.7247  106.894   6.3589  106.692   2.6828  103.287   3.0783 3.404869 4.083302 
1 1 1   20    2   16 o  144.536   2.1467  209.562   6.1674  211.383   8.2960  207.313   9.2211  145.255   2.8557  143.816   3.2059 1.439590 4.293302 
1 1 1   20    2   17 o  248.336   2.8416  619.139   14.112  625.191   20.127  613.287   19.793  249.526   4.0330  247.146   4.0042 2.379852 5.683194 
1 1 1   20    2   18 o   87.464   2.2900   76.209   3.8341   78.466   6.4777   74.992   4.7568   88.419   3.6631   86.509   2.7493 1.910904 4.580028 
1 1 1   20    2   19 o   61.237   2.6119   37.819   3.1828   35.266   4.6351   40.097   4.3783   59.258   3.9109   63.216   3.4630 -3.957836 5.223727 
1 1 1   20    2   20 o   85.517   2.1465   73.538   3.6600   67.719   5.2183   79.173   5.1347   82.167   3.1754   88.868   2.8890 -6.700737 4.292931 
1 1 1   20    2   21 o  134.247   2.2237  179.762   5.8353  185.895   9.3666  175.872   7.4598  136.061   3.4421  132.433   2.8165 3.628311 4.447498 
1 1 1   20    2   22 o  160.834   2.2695  258.219   7.2110  250.964   9.4270  268.452   11.195  158.166   2.9801  163.501   3.4236 -5.334976 4.538912 
1 1 1   20    2   23 o  109.539   2.2908  119.941   5.0055  131.907   7.3672  109.680   6.8218  114.592   3.2145  104.485   3.2645 10.10703 4.581501 
1 1 1   20    2   24 o   78.506   2.1196   61.806   3.3223   60.429   4.5459   63.384   4.8674   77.577   2.9299   79.435   3.0638 -1.858643 4.239246 
1 1 1   20    2   25 f  121.171   2.0749  146.954   4.9542  144.136   6.4459  151.021   7.7438  119.805   2.6902  122.536   3.1598 -2.730957 4.149834 
1 1 1   20    2   26 f   71.564   2.8056   51.774   4.0143   50.732   5.5894   52.885   5.7689   70.825   3.9459   72.304   3.9894 -1.478363 5.611187 
1 1 1   20    2   27 o   62.999   2.4338   39.883   3.0412   41.776   4.6514   38.470   4.0192   64.263   3.6191   61.736   3.2552 2.527351 4.867625 
1 1 1   20    2   28 o   60.550   2.3349   37.282   2.8117   33.183   4.0115   41.239   3.9420   57.217   3.5055   63.882   3.0854 -6.664890 4.669890 
1 1 1   20    2   29 o   51.713   2.6465   27.010   2.7133   29.506   4.1820   25.195   3.5657   53.710   3.8931   49.716   3.5861 3.994423 5.293062 
1 1 1   20    2   30 o   44.449   3.3206   20.233   2.9294   17.745   3.8747   23.552   4.4754   41.311   4.6897   47.588   4.7023 -6.277458 6.641168 
1 1 1   20    2   31 o   39.982   3.5454   16.859   2.8335   16.950   3.9502   16.762   4.0666   40.131   4.9217   39.833   5.1045 0.2976685 7.090734 
1 1 1   20    2   32 f   24.818   6.9565   6.1913   4.4385   5.9986   4.9492   6.9829   10.033   23.180   8.3425   26.456   11.134 -3.276039 13.91302 
1 1 1   20    2   33 o   20.798   6.5074   1.6371   4.6472   0.5555   5.3534   4.9450   9.3617   17.645   7.7819   23.951   10.432 -6.306164 13.01483 
1 1 1   20    2   34 o   23.083   10.423   0.0000   0.0000  ?   ?    3.4876   10.225  ?   ?    23.083   10.423      ?      ? 
1 1 1   20    2   35 o   22.927   10.427   0.0000   0.0000  ?   ?    4.7205   10.487  ?   ?    22.927   10.427      ?      ? 
1 1 1   20    3    0 o  122.732   3.5325  146.354   8.3123  170.353   14.209  133.867   10.249  130.078   5.4827  115.387   4.4556 0.000000 0.000000 
1 1 1   20    3    1 o  218.648   2.9907  478.774   13.075  485.256   18.750  472.638   18.242  220.085   4.2597  217.211   4.1991 2.874512 5.981433 
1 1 1   20    3    2 o  233.775   3.5093  544.922   15.993  534.932   20.360  561.017   25.842  231.055   4.4059  236.495   5.4635 -5.439728 7.018651 
1 1 1   20    3    3 o   59.868   3.4103   35.903   4.0814   34.453   5.6907   37.438   5.8569   58.623   4.8536   61.112   4.7919 -2.488552 6.820585 
1 1 1   20    3    4 o  286.101   3.4727  817.172   19.561  840.559   30.673  801.141   25.395  289.474   5.2981  282.728   4.4910 6.745483 6.945426 
1 1 1   20    3    5 o  111.273   2.1939  124.737   4.8451  116.194   7.1575  131.962   6.5826  107.726   3.3221  114.821   2.8665 -7.095490 4.387822 
1 1 1   20    3    6 f  170.158   2.2017  289.872   7.4926  289.418   10.630  290.320   10.562  170.025   3.1261  170.292   3.1012 -0.2660065 4.403452 
1 1 1   20    3    7 o  177.861   2.4522  315.783   8.5762  322.440   13.483  311.259   11.114  179.408   3.7576  176.316   3.1519 3.092072 4.904477 
1 1 1   20    3    8 o   85.829   2.1643   73.790   3.7133   71.193   5.2590   76.372   5.2438   84.320   3.1185   87.337   3.0020 -3.017365 4.328636 
1 1 1   20    3    9 o  271.006   3.2935  737.117   17.682  733.900   26.891  739.566   23.468  270.426   4.9720  271.585   4.3205 -1.159729 6.586946 
1 1 1   20    3   10 o  151.750   2.3816  229.637   7.2082  217.299   9.7600  244.442   10.691  147.290   3.3132  156.210   3.4222 -8.919724 4.763243 
1 1 1   20    3   11 o  216.186   2.5476  468.352   11.015  467.316   15.574  469.389   15.582  215.947   3.6059  216.426   3.5999 -0.4792023 5.095257 
1 1 1   20    3   12 o  166.209   2.3252  277.364   7.6826  282.446   10.365  271.168   11.445  167.921   3.0863  164.497   3.4788 3.423935 4.650458 
1 1 1   20    3   13 o  199.232   2.9965  394.413   11.061  408.372   19.972  388.237   13.285  201.631   4.9526  196.833   3.3746 4.798218 5.993017 
1 1 1   20    3   14 o  149.712   2.2387  225.736   6.6386  215.426   9.9811  233.915   8.8900  146.608   3.4040  152.816   2.9087 -6.208496 4.477500 
1 1 1   20    3   15 f   98.312   2.3520   96.871   4.4013   96.855   5.4448   96.901   7.4760   98.336   2.7685   98.288   3.8031 0.4714203E-01 4.704037 
1 1 1   20    3   16 o  125.798   2.0689  158.985   5.1773  163.028   7.0207  154.166   7.6653  127.570   2.7517  124.025   3.0902 3.544487 4.137796 
1 1 1   20    3   17 o   66.920   2.2560   43.986   2.9875   53.548   4.5999   37.010   3.9289   73.085   3.1470   60.755   3.2334 12.32935 4.512007 
1 1 1   20    3   18 o  179.055   2.4703  318.891   8.6391  334.435   13.941  309.200   11.007  182.508   3.8194  175.602   3.1341 6.905273 4.940686 
1 1 1   20    3   19 o   98.216   2.1877   95.952   4.2802   87.355   5.7582  106.567   6.3985   93.339   3.0845  103.092   3.1033 -9.752747 4.375491 
1 1 1   20    3   20 o   64.953   2.4182   42.330   3.1398   40.506   4.4052   44.214   4.4764   63.528   3.4672   66.378   3.3719 -2.850288 4.836451 
1 1 1   20    3   21 o   31.461   4.5241   10.402   2.7504   10.761   3.8663   10.033   3.9136   32.055   6.2538   30.867   6.5392 1.188173 9.048263 
1 1 1   20    3   22 o  107.643   1.9809  115.741   4.2551  109.302   5.7880  123.314   6.2771  104.402   2.7720  110.885   2.8305 -6.483627 3.961725 
1 1 1   20    3   23 o  145.574   2.6106  202.599   7.1950  182.737   8.6848  246.061   12.847  134.870   3.2197  156.278   4.1104 -21.40765 5.221246 
1 1 1   20    3   24 o   51.884   2.7969   27.500   2.8417   33.847   4.0161   21.137   4.0213   58.009   3.4616   45.760   4.3940 12.24885 5.593729 
1 1 1   20    3   25 o   64.144   2.4769   41.761   3.1379   43.738   4.1833   39.217   4.7448   65.936   3.1722   62.353   3.8048 3.583179 4.953733 
1 1 1   20    3   26 o   68.033   2.8159   46.682   3.8136   53.329   5.5479   40.729   5.2508   72.642   3.8187   63.425   4.1394 9.217060 5.631809 
1 1 1   20    3   27 o   52.568   2.5462   28.039   2.6691   26.040   3.8180   29.949   3.7327   50.702   3.7651   54.434   3.4287 -3.731846 5.092319 
1 1 1   20    3   28 o   45.138   3.0157   20.699   2.7099   21.735   4.0685   19.873   3.6330   46.117   4.4111   44.159   4.1135 1.957722 6.031478 
1 1 1   20    3   29 o   68.340   2.0654   47.279   2.8217   48.430   4.0673   46.212   3.9177   69.135   2.9416   67.545   2.9001 1.589104 4.130791 
1 1 1   20    3   30 o   33.481   4.1269   12.374   2.6203   8.3604   3.7024   16.402   3.7090   27.257   6.8052   39.705   4.6707 -12.44783 8.253798 
1 1 1   20    3   31 o   35.646   3.6954   13.483   2.6330   13.681   3.6812   13.277   3.7675   35.954   5.1193   35.337   5.3308 0.6171112 7.390840 
1 1 1   20    3   32 o   21.925   6.4699   3.9282   4.3571   4.9836   4.8985  -0.0701   9.5344   21.875   8.2356   21.976   9.9807 -0.1008530 12.93980 
1 1 1   20    3   33 o   26.414   7.1908   8.0109   4.7318   6.6420   5.4170   12.418   9.7198   23.593   8.7041   29.235   11.449 -5.642132 14.38167 
1 1 1   20    3   34 o   29.767   11.702   0.0000   0.0000  ?   ?    14.305   10.180  ?   ?    29.767   11.702      ?      ? 
1 1 1   20    3   35 o   22.827   10.356   0.0000   0.0000  ?   ?    5.0498   10.212  ?   ?    22.827   10.356      ?      ? 
1 1 1   20    4    0 o   80.066   4.7400   66.526   7.2333   69.637   9.2722   61.689   11.561   82.807   5.6521   77.324   7.6108 0.000000 0.000000 
1 1 1   20    4    1 f   58.337   3.6799   34.370   4.2583   31.781   6.2890   36.562   5.7865   56.281   5.5871   60.393   4.7907 -4.111656 7.359840 
1 1 1   20    4    2 o  161.291   2.7442  261.430   8.7548  254.520   13.316  266.692   11.619  159.386   4.1771  163.195   3.5600 -3.808960 5.488341 
1 1 1   20    4    3 o   82.714   2.3554   68.388   3.8725   58.470   5.3475   79.324   5.6153   76.414   3.4990   89.015   3.1542 -12.60075 4.710809 
1 1 1   20    4    4 o   90.856   2.3325   82.868   4.2197   80.050   6.2057   85.292   5.7550   89.410   3.4703   92.303   3.1174 -2.892960 4.664949 
1 1 1   20    4    5 o   74.608   2.5928   55.538   3.8439   57.559   5.8178   53.972   5.1209   75.803   3.8375   73.413   3.4877 2.389702 5.185587 
1 1 1   20    4    6 o  181.264   2.4657  327.146   8.8181  317.929   11.487  340.370   13.760  178.193   3.2232  184.335   3.7323 -6.141937 4.931395 
1 1 1   20    4    7 o  279.305   3.4086  778.353   18.709  804.293   29.544  760.985   24.175  283.097   5.2180  275.513   4.3872 7.583954 6.817280 
1 1 1   20    4    8 o  148.698   2.6287  225.359   7.2916  210.732   12.666  232.609   8.9174  144.972   4.3685  152.424   2.9252 -7.451904 5.257411 
1 1 1   20    4    9 o   53.047   2.9308   28.190   3.1067   29.918   4.4537   26.554   4.3356   54.631   4.0762   51.464   4.2123 3.167431 5.861632 
1 1 1   20    4   10 o  280.182   3.1470  787.326   17.633  780.928   24.756  793.915   25.122  279.029   4.4361  281.334   4.4649 -2.304993 6.293958 
1 1 1   20    4   11 o  100.556   2.0269  101.222   4.0757  103.332   5.8245   99.197   5.7053  101.583   2.8669   99.529   2.8661 2.053391 4.053840 
1 1 1   20    4   12 o  116.350   1.9861  134.834   4.6091  146.806   6.8200  124.768   6.2534  121.078   2.8164  111.621   2.8012 9.456406 3.972206 
1 1 1   20    4   13 o  146.511   2.5549  214.887   7.3631  216.737   11.527  213.611   9.5700  147.012   3.9204  146.010   3.2772 1.002121 5.109771 
1 1 1   20    4   14 o  134.554   1.9930  181.314   5.3630  184.060   7.6322  178.635   7.5376  135.561   2.8150  133.548   2.8221 2.013199 3.986027 
1 1 1   20    4   15 o  107.453   2.3115  116.436   4.7829  118.433   6.0294  113.045   7.8552  108.738   2.7724  106.168   3.6994 2.570305 4.623004 
1 1 1   20    4   16 o  243.596   2.7998  595.396   13.636  586.262   19.006  605.087   19.576  241.678   3.9321  245.515   3.9868 -3.836685 5.599639 
1 1 1   20    4   17 o  124.541   2.3657  155.490   5.8881  157.009   8.5089  154.094   8.1564  125.119   3.4003  123.964   3.2898 1.155174 4.731318 
1 1 1   20    4   18 o   86.446   2.3834   74.330   3.9960   77.540   6.5635   72.439   5.0371   87.885   3.7341   85.007   2.9627 2.878487 4.766724 
1 1 1   20    4   19 o  134.469   2.1055  180.564   5.6112  186.405   8.5889  176.214   7.4115  136.339   3.1498  132.600   2.7947 3.740051 4.210908 
1 1 1   20    4   20 o  100.004   2.1150  100.309   4.1984  100.130   6.3348  100.449   5.6065   99.907   3.1703  100.101   2.8004 -0.1938782 4.230047 
1 1 1   20    4   21 o  105.738   1.9741  111.768   4.1681  105.649   5.7050  118.774   6.1043  102.645   2.7790  108.831   2.8045 -6.186180 3.948159 
1 1 1   20    4   22 o  105.255   2.0946  111.472   4.3911  115.345   6.0080  107.031   6.4337  107.241   2.8012  103.268   3.1150 3.972939 4.189254 
1 1 1   20    4   23 o   70.472   3.5150   54.445   4.3345   60.421   5.2036   40.899   7.8340   77.534   3.3557   63.409   6.1774 14.12591 7.029986 
1 1 1   20    4   24 o   73.140   2.1377   53.738   3.1263   55.284   4.4416   52.220   4.4014   74.186   2.9935   72.095   3.0525 2.091667 4.275375 
1 1 1   20    4   25 o   64.195   2.3298   41.498   2.9901   41.593   4.1735   41.398   4.2860   64.277   3.2465   64.114   3.3425 0.1635361 4.659609 
1 1 1   20    4   26 o   51.251   2.9483   25.444   2.8595   30.174   5.0900   23.263   3.4565   54.498   4.6700   48.005   3.6002 6.493004 5.896592 
1 1 1   20    4   27 f   62.843   2.2775   39.501   2.8487   44.602   4.2752   35.428   3.8203   66.457   3.2165   59.228   3.2251 7.228970 4.554908 
1 1 1   20    4   28 o   92.479   2.0616   84.408   3.7188   95.086   6.0998   78.091   4.6915   96.953   3.1458   88.004   2.6655 8.948250 4.123192 
1 1 1   20    4   29 o   63.681   2.1374   41.139   2.7213   40.885   3.8919   41.382   3.8065   63.476   3.0656   63.887   2.9791 -0.4103470 4.274707 
1 1 1   20    4   30 o   17.240   4.8015   1.4106   2.6489   4.3757   3.7361  -1.5863   3.7562   20.646   7.2664   13.835   6.2783 6.811171 9.602983 
1 1 1   20    4   31 o   54.255   3.4214   31.514   3.3917   32.350   4.0877   29.665   6.0768   56.027   3.6479   52.482   5.7894 3.545418 6.842870 
1 1 1   20    4   32 o   43.566   6.4947   19.692   4.6129   16.685   5.1411   32.114   10.449   38.081   7.0130   49.051   10.934 -10.96950 12.98945 
1 1 1   20    4   33 o   51.878   6.0234   33.344   4.9883   33.640   5.7123   32.395   10.238   55.706   5.1271   48.050   10.901 7.656631 12.04681 
1 1 1   20    4   34 o   22.041   10.067   0.0000   0.0000  ?   ?    2.2093   9.9820  ?   ?    22.041   10.067      ?      ? 
1 1 1   20    4   35 o   29.359   11.858   0.0000   0.0000  ?   ?    16.524   10.775  ?   ?    29.359   11.858      ?      ? 
1 1 1   20    5    0 o   94.017   3.9286   87.646   6.5144   85.574   7.5930   93.425   12.681   92.185   4.1362   95.849   6.6804 0.000000 0.000000 
1 1 1   20    5    1 o  178.811   2.6091  320.164   9.3295  323.817   13.316  316.643   13.075  179.812   3.7028  177.811   3.6767 2.000931 5.218110 
1 1 1   20    5    2 o  132.185   2.2094  175.492   5.7845  170.590   8.7466  179.303   7.7119  130.528   3.3505  133.842   2.8810 -3.314011 4.418790 
1 1 1   20    5    3 o  100.422   2.2526  101.314   4.4912   97.820   6.7061  104.156   6.0479   98.839   3.3924  102.006   2.9645 -3.166443 4.505196 
1 1 1   20    5    4 o  281.107   3.4063  793.002   18.979  787.320   28.778  797.376   25.249  280.164   5.1360  282.051   4.4759 -1.887115 6.812658 
1 1 1   20    5    5 o  227.490   2.8601  519.504   12.919  510.139   19.380  526.995   17.332  225.613   4.2949  229.367   3.7782 -3.754456 5.720270 
1 1 1   20    5    6 o  122.095   2.1442  148.685   5.1871  153.249   7.9478  145.298   6.8462  123.712   3.2122  120.478   2.8413 3.234680 4.288484 
1 1 1   20    5    7 o   82.579   2.3547   68.444   3.8553   67.137   5.8198   69.466   5.1466   81.866   3.5544   83.292   3.0895 -1.425568 4.709447 
1 1 1   20    5    8 o  169.108   2.3818  286.619   7.9518  285.318   12.255  287.565   10.451  168.754   3.6310  169.462   3.0835 -0.7076874 4.763597 
1 1 1   20    5    9 o   99.231   2.0359   98.534   4.0394   95.979   5.6355  101.234   5.7930   97.909   2.8779  100.553   2.8806 -2.644287 4.071850 
1 1 1   20    5   10 o  159.527   2.2839  254.237   7.2015  250.612   9.4545  259.247   11.115  158.195   2.9882  160.859   3.4548 -2.663727 4.567875 
1 1 1   20    5   11 f  191.514   2.3483  367.480   8.9948  368.695   12.707  366.260   12.734  191.833   3.3120  191.196   3.3301 0.6363525 4.696694 
1 1 1   20    5   12 o  178.735   2.2385  320.010   8.0017  316.794   11.248  323.306   11.386  177.826   3.1625  179.644   3.1691 -1.817627 4.477097 
1 1 1   20    5   13 o  173.352   2.3700  301.765   8.1538  295.932   12.253  306.401   10.923  171.821   3.5658  174.883   3.1230 -3.061401 4.740057 
1 1 1   20    5   14 o   52.557   3.1937   27.242   3.2608   25.771   4.0981   29.780   5.3834   50.680   4.0431   54.434   4.9449 -3.753639 6.387350 
1 1 1   20    5   15 o  104.518   2.1217  107.767   4.3365  101.914   5.5129  117.265   7.0232  100.871   2.7326  108.164   3.2465 -7.293839 4.243498 
1 1 1   20    5   16 o   92.318   2.0729   85.574   3.8146   83.123   5.5806   87.723   5.2262   91.066   3.0640   93.570   2.7927 -2.504189 4.145769 
1 1 1   20    5   17 o  114.206   2.2610  131.200   5.1473  140.643   7.1893  121.269   7.3730  118.451   3.0347  109.961   3.3526 8.489975 4.522080 
1 1 1   20    5   18 o  161.878   2.6198  262.050   7.9533  265.964   13.969  260.173   9.6744  162.662   4.2940  161.094   3.0027 1.567978 5.239691 
1 1 1   20    5   19 o  194.089   2.7603  377.121   10.688  361.879   14.513  395.189   15.800  189.835   3.8224  198.344   3.9831 -8.509171 5.520528 
1 1 1   20    5   20 o   81.945   2.1248   67.298   3.4804   68.820   5.0222   65.892   4.8278   82.833   3.0315   81.057   2.9780 1.776665 4.249524 
1 1 1   20    5   21 o  123.741   2.5465  151.209   5.7058  159.988   10.777  147.789   6.7259  126.079   4.2738  121.403   2.7701 4.675232 5.092975 
1 1 1   20    5   22 o  113.981   2.2356  131.825   5.0036  122.249   7.6896  138.857   6.5895  110.304   3.4856  117.658   2.8003 -7.352959 4.471160 
1 1 1   20    5   23 o   70.535   2.6153   49.795   3.6735   43.747   5.0147   56.799   5.3966   65.925   3.8034   75.145   3.5908 -9.220360 5.230608 
1 1 1   20    5   24 o   91.856   2.2883   86.334   4.1199   94.920   5.4942   75.304   6.2273   97.226   2.8255   86.487   3.6002 10.73853 4.576518 
1 1 1   20    5   25 o   92.030   2.0942   85.048   3.8225   84.016   5.0741   86.402   5.8125   91.419   2.7752   92.641   3.1371 -1.221809 4.188474 
1 1 1   20    5   26 o   92.530   2.1820   85.036   3.9189   91.067   6.4579   81.520   4.9305   95.022   3.3981   90.038   2.7380 4.983894 4.363943 
1 1 1   20    5   27 o   40.521   3.2499   16.870   2.6075   14.202   3.6909   19.528   3.6842   37.234   4.9563   43.807   4.2050 -6.573021 6.499731 
1 1 1   20    5   28 o   44.070   2.8189   19.807   2.4837   19.255   3.5178   20.356   3.5072   43.444   4.0487   44.696   3.9234 -1.252018 5.637811 
1 1 1   20    5   29 o   70.023   2.2736   49.637   3.1295   50.946   4.9274   48.752   4.0516   70.695   3.4850   69.352   2.9210 1.342484 4.547273 
1 1 1   20    5   30 o   82.878   2.2175   69.878   3.6654   68.448   4.9794   71.568   5.4154   82.004   3.0361   83.753   3.2329 -1.749611 4.435030 
1 1 1   20    5   31 o   63.923   2.7917   43.586   3.4562   50.476   4.6267   34.886   5.1989   70.150   3.2977   57.696   4.5054 12.45413 5.583300 
1 1 1   20    5   32 o   28.129   6.9271   10.124   4.5092   10.790   5.0494   7.5009   10.020   29.706   8.2243   26.553   11.149 3.153687 13.85420 
1 1 1   20    5   33 o   19.826   8.4017   2.7733   5.7775   2.7733   5.7775  ?   ?    19.826   8.4017  ?   ?       ?      ? 
1 1 1   20    5   34 f   20.792   6.2806   3.0141   5.1681   7.3090   6.0199  -9.0228   10.078   23.788   9.0796   17.796   8.6802 5.992449 12.56125 
1 1 1   20    5   35 o   20.251   9.5500   0.0000   0.0000  ?   ?    0.2590   10.199  ?   ?    20.251   9.5500      ?      ? 
1 1 1   20    6    0 o  317.876   6.1221  1023.67   36.874  1038.62   45.666  995.642   62.507  321.577   7.1080  314.176   9.9699 0.000000 0.000000 
1 1 1   20    6    1 o  141.066   2.2129  199.447   6.1978  201.138   8.2989  197.313   9.3197  141.753   2.9272  140.379   3.3195 1.374176 4.425776 
1 1 1   20    6    2 o  146.322   2.2207  214.653   6.4555  217.115   8.6713  211.593   9.6687  147.274   2.9439  145.369   3.3256 1.904938 4.441414 
1 1 1   20    6    3 o  186.879   2.3215  349.515   8.6738  355.767   12.465  343.646   12.077  188.497   3.3065  185.261   3.2595 3.235489 4.642987 
1 1 1   20    6    4 o  110.763   2.0183  122.807   4.4710  123.120   6.3141  122.491   6.3317  110.905   2.8466  110.621   2.8619 0.2841873 4.036558 
1 1 1   20    6    5 o  130.040   2.0319  169.276   5.2844  167.245   7.4489  171.334   7.4979  129.255   2.8815  130.826   2.8656 -1.571060 4.063842 
1 1 1   20    6    6 o  236.000   2.7243  557.964   12.857  550.634   18.008  565.585   18.362  234.421   3.8410  237.579   3.8644 -3.158325 5.448567 
1 1 1   20    6    7 o  212.993   2.7171  454.823   11.459  453.133   17.465  456.100   15.185  212.614   4.1072  213.373   3.5583 -0.7588196 5.434195 
1 1 1   20    6    8 o  112.421   2.5575  127.307   5.3118  124.846   9.5139  128.421   6.4027  111.586   4.2630  113.257   2.8266 -1.670685 5.114994 
1 1 1   20    6    9 o  177.039   2.4021  314.361   8.4317  311.084   12.759  316.901   11.234  176.198   3.6206  177.880   3.1578 -1.682663 4.804261 
1 1 1   20    6   10 o  141.912   2.1756  202.701   6.1441  184.625   8.8467  219.544   8.5396  135.757   3.2583  148.067   2.8837 -12.31058 4.351108 
1 1 1   20    6   11 o  145.002   2.0339  210.410   5.8959  205.346   8.1926  215.851   8.4915  143.195   2.8606  146.810   2.8920 -3.614807 4.067789 
1 1 1   20    6   12 o  111.555   2.1142  125.226   4.6896  118.164   6.8945  131.306   6.3976  108.603   3.1742  114.507   2.7935 -5.904167 4.228395 
1 1 1   20    6   13 o   24.125   5.4611   5.4923   3.1478   8.2599   4.4043   2.6023   4.5007   28.117   7.6358   20.134   7.8096 7.983461 10.92226 
1 1 1   20    6   14 o   89.143   2.9009   89.030   4.5668  107.178   5.6944   56.320   7.6450  103.444   2.7524   74.842   5.1075 28.60258 5.801897 
1 1 1   20    6   15 o  167.498   2.6222  278.280   8.2344  272.557   9.9816  290.474   14.569  164.920   3.0262  170.076   4.2832 -5.155884 5.244371 
1 1 1   20    6   16 o  133.321   1.9824  178.038   5.2851  182.260   7.5496  173.981   7.4012  134.870   2.7988  131.771   2.8084 3.099808 3.964888 
1 1 1   20    6   17 o  107.915   2.1683  117.117   4.5891  118.660   5.9558  114.861   7.1997  108.821   2.7365  107.009   3.3641 1.811844 4.336511 
1 1 1   20    6   18 o  141.066   2.4768  195.609   6.4850  210.564   11.775  189.099   7.7693  144.773   4.0669  137.359   2.8281 7.413315 4.953553 
1 1 1   20    6   19 o  227.753   2.6705  520.542   12.156  529.962   17.570  511.892   16.837  229.716   3.8242  225.789   3.7285 3.926315 5.340999 
1 1 1   20    6   20 o  110.065   2.0560  120.325   4.4815  129.544   6.9314  113.702   5.8746  113.637   3.0498  106.493   2.7582 7.144501 4.112028 
1 1 1   20    6   21 o  100.241   2.1638   99.631   4.2712  107.372   6.7523   94.467   5.5148  103.426   3.2643   97.056   2.8410 6.369728 4.327509 
1 1 1   20    6   22 o  136.350   2.0125  186.441   5.4864  182.719   7.6463  190.391   7.8767  134.950   2.8330  137.749   2.8591 -2.799652 4.024956 
1 1 1   20    6   23 o   95.136   2.5209   91.915   4.7391  106.823   6.6469   76.501   6.7586  103.109   3.2232   87.164   3.8770 15.94518 5.041854 
1 1 1   20    6   24 o   83.346   2.0720   69.608   3.4473   75.935   5.0047   63.896   4.7554   86.948   2.8780   79.745   2.9816 7.202606 4.143992 
1 1 1   20    6   25 o   70.247   2.2120   49.750   3.1037   47.032   4.4034   52.434   4.3752   68.323   3.2225   72.172   3.0311 -3.848701 4.424034 
1 1 1   20    6   26 o  112.399   2.2832  128.427   4.8874  123.773   8.2068  130.985   6.0839  110.664   3.7080  114.134   2.6652 -3.470078 4.566456 
1 1 1   20    6   27 f   90.031   2.1780   82.423   3.8372   78.916   6.0170   84.827   4.9816   88.309   3.4068   91.754   2.7147 -3.445320 4.356091 
1 1 1   20    6   28 o   86.168   2.0747   75.225   3.5380   76.041   4.6929   74.149   5.3854   86.784   2.7038   85.552   3.1474 1.232040 4.149310 
1 1 1   20    6   29 o   48.653   3.0693   24.418   2.9841   23.571   4.2526   25.240   4.1884   47.784   4.4498   49.522   4.2288 -1.737469 6.138658 
1 1 1   20    6   30 o   57.974   2.9817   35.410   3.3605   38.105   4.3849   31.574   5.2312   60.962   3.5964   54.986   4.7568 5.976170 5.963305 
1 1 1   20    6   31 o   65.191   3.1384   45.203   3.7054   46.261   4.4324   42.748   6.7527   67.138   3.3009   63.243   5.3387 3.895252 6.276749 
1 1 1   20    6   32 o   25.360   6.1547   8.0160   4.0857   10.605   4.9767   2.6640   7.1556   29.387   8.1744   21.332   9.2031 8.055292 12.30931 
1 1 1   20    6   33 o   26.613   7.3786   8.5021   5.2579   6.8550   6.1964   12.738   9.9372   23.927   9.1886   29.300   11.547 -5.373701 14.75712 
1 1 1   20    6   34 o   24.401   7.0844   7.5157   5.1687   7.4050   5.9866   7.8398   10.244   23.878   9.0718   24.925   10.884 -1.046223 14.16889 
1 1 1   20    7    0 o  120.228   2.8898  145.536   6.9066  150.018   9.4710  140.444   10.094  122.242   3.8825  118.213   4.2815 0.000000 0.000000 
1 1 1   20    7    1 o  340.983   3.7603  1166.44   25.641  1178.52   36.636  1154.85   35.898  342.707   5.3450  339.260   5.2907 3.447021 7.520677 
1 1 1   20    7    2 o  232.120   2.9022  539.523   13.325  537.322   17.572  542.502   20.440  231.598   3.7937  232.643   4.3931 -1.044067 5.804399 
1 1 1   20    7    3 o  304.676   3.6625  931.089   22.077  929.235   29.150  933.582   33.810  304.395   4.7881  304.957   5.5433 -0.5619812 7.324957 
1 1 1   20    7    4 o   84.444   2.2076   71.310   3.7256   69.122   5.1496   73.712   5.3966   83.087   3.0989   85.800   3.1448 -2.712700 4.415110 
1 1 1   20    7    5 o  110.528   2.0217  122.316   4.4687  123.563   6.2925  121.048   6.3471  111.098   2.8320  109.959   2.8861 1.138443 4.043488 
1 1 1   20    7    6 o  150.958   2.0827  228.076   6.2864  224.201   8.7758  232.161   9.0095  149.642   2.9323  152.273   2.9583 -2.631332 4.165323 
1 1 1   20    7    7 o  231.999   2.6875  539.360   12.470  541.128   17.698  537.616   17.573  232.376   3.8080  231.622   3.7935 0.7534943 5.375044 
1 1 1   20    7    8 o  116.916   2.2367  136.497   5.0977   98.445   6.9194  181.667   7.5387   99.127   3.4901  134.704   2.7983 -35.57624 4.473401 
1 1 1   20    7    9 o  218.045   3.1628  482.645   13.149  457.743   21.939  496.602   16.426  213.491   5.1383  222.599   3.6895 -9.108292 6.325695 
1 1 1   20    7   10 o  167.258   2.3374  279.581   7.7177  284.608   11.962  275.996   10.101  168.518   3.5492  165.997   3.0426 2.520920 4.674852 
1 1 1   20    7   11 o  196.893   2.3829  388.280   9.3811  380.445   13.082  396.573   13.460  194.851   3.3569  198.935   3.3830 -4.084091 4.765851 
1 1 1   20    7   12 o  141.639   2.2894  200.381   6.4746  189.710   8.8554  212.638   9.4906  137.602   3.2178  145.676   3.2574 -8.074554 4.578745 
1 1 1   20    7   13 o   60.709   2.5671   37.075   3.1003   41.582   4.3920   32.599   4.3769   64.407   3.4095   57.010   3.8387 7.397533 5.134284 
1 1 1   20    7   14 f  150.624   2.0557  226.701   6.1823  217.657   8.4487  237.126   9.0706  147.402   2.8659  153.845   2.9480 -6.443222 4.111403 
1 1 1   20    7   15 f   62.858   2.9385   39.211   3.4869   38.297   4.2528   41.085   6.0907   61.796   3.4410   63.921   4.7643 -2.125156 5.876966 
1 1 1   20    7   16 o  141.771   2.1417  200.961   6.0188  197.811   7.9684  205.145   9.1842  140.501   2.8357  143.040   3.2103 -2.539383 4.283394 
1 1 1   20    7   17 o  110.872   2.0367  119.547   4.4188  140.888   7.2128  106.725   5.5907  118.543   3.0423  103.202   2.7086 15.34087 4.073352 
1 1 1   20    7   18 o  104.976   2.3656  110.748   4.9540  107.200   7.1971  113.943   6.8294  103.361   3.4815  106.590   3.2036 -3.229095 4.731164 
1 1 1   20    7   19 o   78.951   2.3391   62.905   3.6371   64.782   4.7867   60.340   5.5944   80.378   2.9776   77.524   3.6082 2.853729 4.678155 
1 1 1   20    7   20 f   39.982   3.6888   16.116   2.9203   13.221   4.0221   19.344   4.2469   36.164   5.5610   43.800   4.8481 -7.636623 7.377602 
1 1 1   20    7   21 o  127.232   2.5449  165.522   6.0222  170.855   7.3475  154.607   10.512  130.525   2.8146  123.939   4.2408 6.586136 5.089805 
1 1 1   20    7   22 o   55.768   2.7646   31.268   3.0808   32.254   4.4723   30.377   4.2500   56.600   3.9508   54.935   3.8682 1.664169 5.529176 
1 1 1   20    7   23 o  124.315   2.4866  156.197   6.0572  159.331   7.8629  151.622   9.4998  125.934   3.1219  122.697   3.8713 3.236900 4.973190 
1 1 1   20    7   24 o   70.356   2.2378   49.766   3.1464   47.092   4.4077   52.544   4.4928   68.422   3.2210   72.290   3.1075 -3.867271 4.475606 
1 1 1   20    7   25 o   71.797   2.2184   52.115   3.1725   56.501   4.4369   47.527   4.5380   74.928   2.9608   68.666   3.3044 6.261467 4.436795 
1 1 1   20    7   26 o   52.576   2.9304   28.315   3.0081   26.680   4.7230   29.431   3.9018   51.197   4.6126   53.955   3.6158 -2.757622 5.860849 
1 1 1   20    7   27 o   64.587   2.3358   41.464   2.9827   47.099   4.6684   37.578   3.8773   68.202   3.4225   60.972   3.1796 7.230625 4.671516 
1 1 1   20    7   28 o   65.538   2.1823   43.535   2.8603   43.704   4.0709   43.370   4.0198   65.660   3.1000   65.416   3.0725 0.2438354 4.364606 
1 1 1   20    7   29 o   32.627   4.2835   11.597   2.6894   11.313   3.7317   11.904   3.8792   32.221   6.0143   33.034   6.1010 -0.8124352 8.567054 
1 1 1   20    7   30 o   16.596   4.8987   0.6631   2.9024   3.0816   3.7564  -2.9194   4.5718   18.771   7.1700   14.420   6.6767 4.350556 9.797373 
1 1 1   20    7   31 o   52.822   3.5834   29.684   3.7821   28.766   5.4021   30.566   5.2968   51.938   5.2006   53.707   4.9312 -1.768646 7.166763 
1 1 1   20    7   32 o   37.559   8.1924   17.278   5.9834   17.278   5.9834  ?   ?    37.559   8.1924  ?   ?       ?      ? 
1 1 1   20    7   33 o   26.837   6.5357   9.8244   5.1028   14.279   6.0045  -1.7566   9.6814   33.123   8.8802   20.550   9.5920 12.57318 13.07148 
1 1 1   20    7   34 o   38.024   12.481   0.0000   0.0000  ?   ?    25.355   10.960  ?   ?    38.024   12.481      ?      ? 
1 1 1   20    8    0 o  200.143   3.4337  401.773   13.725  411.629   19.593  392.278   19.231  202.559   4.8425  197.728   4.8695 0.000000 0.000000 
1 1 1   20    8    1 o   73.589   2.3968   54.219   3.5269   52.772   4.9443   55.717   5.0324   72.589   3.4056   74.588   3.3735 -1.998459 4.793619 
1 1 1   20    8    2 o   87.528   2.1215   76.691   3.7134   77.716   5.2932   75.698   5.2109   88.104   3.0040   86.952   2.9964 1.151398 4.242930 
1 1 1   20    8    3 o  161.091   2.3066  260.041   7.3624  261.064   9.7784  258.701   11.187  161.473   3.0279  160.708   3.4806 0.7650757 4.613276 
1 1 1   20    8    4 o  204.580   2.6435  418.432   10.675  413.735   13.976  425.012   16.540  203.236   3.4385  205.925   4.0160 -2.688934 5.286906 
1 1 1   20    8    5 o  195.937   2.3781  384.466   9.3182  380.085   13.058  389.011   13.301  194.801   3.3518  197.073   3.3746 -2.271957 4.756243 
1 1 1   20    8    6 o   54.630   2.9182   29.949   3.1850   30.860   4.4490   28.992   4.5616   55.486   4.0091   53.774   4.2414 1.712337 5.836333 
1 1 1   20    8    7 o   62.212   2.6026   38.821   3.2344   39.744   4.4996   37.835   4.6525   62.981   3.5722   61.443   3.7860 1.538265 5.205254 
1 1 1   20    8    8 o  146.026   2.0466  213.495   5.9762  215.251   8.5379  211.807   8.3678  146.614   2.9117  145.439   2.8767 1.175369 4.093113 
1 1 1   20    8    9 o  148.780   2.2798  222.556   6.6791  217.021   10.329  226.533   8.7560  147.160   3.5095  150.400   2.9109 -3.240158 4.559567 
1 1 1   20    8   10 o  173.785   2.3887  302.177   8.2009  305.543   12.656  299.740   10.768  174.592   3.6243  172.979   3.1124 1.612473 4.777311 
1 1 1   20    8   11 o   88.186   2.2039   77.449   3.8669   73.698   5.1645   82.233   5.8336   85.776   3.0105   90.596   3.2196 -4.819778 4.407770 
1 1 1   20    8   12 o  243.996   3.2252  597.644   15.735  604.431   22.548  591.201   21.968  245.339   4.5954  242.654   4.5265 2.684784 6.450334 
1 1 1   20    8   13 o  128.281   1.9651  164.822   5.0416  165.607   7.1568  164.049   7.1032  128.583   2.7829  127.978   2.7752 0.6054535 3.930169 
1 1 1   20    8   14 o  115.525   1.9616  133.685   4.5318  136.132   6.4377  131.281   6.3807  116.574   2.7612  114.477   2.7869 2.097565 3.923133 
1 1 1   20    8   15 o   72.669   2.4841   53.207   3.5280   54.118   4.5523   51.837   5.5824   73.476   3.0978   71.862   3.8841 1.614342 4.968186 
1 1 1   20    8   16 o  109.423   2.5235  122.087   5.3315  128.357   6.8137  112.186   8.5620  113.158   3.0107  105.687   4.0506 7.471153 5.046986 
1 1 1   20    8   17 o   74.982   2.2885   56.617   3.4133   63.098   4.8123   50.055   4.8422   79.332   3.0330   70.633   3.4277 8.698540 4.576934 
1 1 1   20    8   18 o  105.130   2.2293  111.211   4.5859  109.003   7.2429  112.689   5.9248  104.224   3.4747  106.036   2.7938 -1.812347 4.458548 
1 1 1   20    8   19 o   71.276   2.3015   50.969   3.2804   52.130   4.6748   49.842   4.6043   72.077   3.2429   70.476   3.2666 1.601845 4.602912 
1 1 1   20    8   20 o  111.550   1.9786  124.348   4.4060  117.697   6.0107  132.072   6.4776  108.340   2.7740  114.760   2.8222 -6.419968 3.957251 
1 1 1   20    8   21 o   71.109   2.2834   50.705   3.2282   58.542   4.6716   43.543   4.4661   76.376   3.0583   65.841   3.3915 10.53444 4.566805 
1 1 1   20    8   22 o   24.650   5.1538   5.8977   2.8070   3.5326   3.7125   9.0545   4.2890   20.128   7.2272   29.172   7.3495 -9.044279 10.30766 
1 1 1   20    8   23 o  115.738   2.1245  134.225   4.8709  132.163   6.4363  136.988   7.4518  114.734   2.8049  116.741   3.1916 -2.007103 4.248946 
1 1 1   20    8   24 o   44.486   3.5543   20.110   3.1617   20.233   4.4354   19.983   4.5080   44.632   4.9689   44.339   5.0836 0.2929497 7.108629 
1 1 1   20    8   25 f   55.679   3.1254   32.926   3.3054   38.267   4.3053   25.257   5.1586   61.587   3.4953   49.771   5.1823 11.81549 6.250898 
1 1 1   20    8   26 o   60.574   2.8745   37.588   3.3911   35.700   5.3734   38.838   4.3715   59.185   4.5395   61.963   3.5276 -2.778107 5.748993 
1 1 1   20    8   27 o   80.294   1.9727   65.036   3.1667   64.879   4.4146   65.203   4.5450   80.204   2.7521   80.385   2.8270 -0.1809616 3.945384 
1 1 1   20    8   28 o   93.755   1.8776   88.805   3.5199   91.085   5.0394   86.633   4.9187   94.930   2.6543   92.580   2.6565 2.350143 3.755261 
1 1 1   20    8   29 o   64.363   2.7228   41.241   3.3781   37.949   4.1807   47.433   5.7338   60.952   3.4295   67.774   4.2301 -6.821934 5.445693 
1 1 1   20    8   30 o   27.411   5.9032   8.8771   3.5794   10.489   4.9902   7.1689   5.1370   29.769   8.1473   25.053   8.5447 4.715981 11.80636 
1 1 1   20    8   31 o   44.637   3.5487   20.741   3.1119   18.939   3.9800   23.575   4.9917   42.360   4.6979   46.914   5.3199 -4.554779 7.097326 
1 1 1   20    8   32 o   23.134   10.362   0.0000   0.0000  ?   ?    2.8859   9.9117  ?   ?    23.134   10.362      ?      ? 
1 1 1   20    8   33 o   17.283   5.8190  -3.2743   4.7404  -2.5406   5.3958  -5.7564   9.9244   15.476   7.1993   19.090   9.1440 -3.613275 11.63803 
1 1 1   20    8   34 o   29.045   7.2098   12.933   5.0962   13.454   5.7961   11.159   10.698   31.369   8.8531   26.720   11.382 4.649912 14.41955 
1 1 1   20    9    0 o  173.154   3.1567  300.756   10.913  311.411   15.565  290.457   15.303  176.181   4.4236  170.128   4.5046 0.000000 0.000000 
1 1 1   20    9    1 o  189.735   2.3246  360.507   8.8205  357.402   12.387  363.700   12.563  188.907   3.2787  190.563   3.2962 -1.655640 4.649142 
1 1 1   20    9    2 o  131.536   2.0008  173.211   5.2632  170.930   7.4233  175.516   7.4635  130.665   2.8406  132.407   2.8184 -1.742371 4.001523 
1 1 1   20    9    3 o  148.705   2.2435  220.567   6.5861  216.121   8.6069  226.848   10.230  146.920   2.9291  150.490   3.3991 -3.569717 4.487016 
1 1 1   20    9    4 o  269.804   3.2948  730.711   17.612  733.689   23.386  726.808   26.769  270.499   4.3228  269.109   4.9736 1.389740 6.589609 
1 1 1   20    9    5 o  230.262   2.6669  530.959   12.276  520.323   17.033  542.454   17.707  227.869   3.7374  232.656   3.8055 -4.786758 5.333849 
1 1 1   20    9    6 o  116.521   1.9612  135.865   4.5693  132.645   6.3775  139.260   6.5499  115.103   2.7703  117.938   2.7768 -2.834793 3.922437 
1 1 1   20    9    7 o  208.388   2.4691  435.113   10.290  436.106   14.597  434.133   14.508  208.623   3.4985  208.152   3.4851 0.4710541 4.938118 
1 1 1   20    9    8 o  176.848   2.2228  313.259   7.8615  310.744   11.048  315.839   11.189  176.130   3.1362  177.567   3.1508 -1.436798 4.445551 
1 1 1   20    9    9 o  125.221   2.2049  157.281   5.4071  156.057   8.5476  158.099   6.9815  124.791   3.4247  125.650   2.7781 -0.8589172 4.409867 
1 1 1   20    9   10 o  101.490   2.1138  102.620   4.2683   98.115   5.7035  108.356   6.4352   98.978   2.8812  104.003   3.0937 -5.025314 4.227603 
1 1 1   20    9   11 o   77.318   2.6651   59.519   4.0516   62.218   6.4022   57.717   5.2327   78.752   4.0648   75.884   3.4478 2.868103 5.330120 
1 1 1   20    9   12 o  113.228   2.0917  128.466   4.6919  128.247   7.1408  128.633   6.2241  113.129   3.1560  113.327   2.7461 -0.1986923 4.183478 
1 1 1   20    9   13 o   48.893   3.0489   23.798   2.9658   20.760   4.0070   27.479   4.4106   45.466   4.4065   52.319   4.2151 -6.852749 6.097889 
1 1 1   20    9   14 o  171.024   2.3486  293.819   7.9795  288.499   11.940  298.114   10.727  169.594   3.5201  172.454   3.1100 -2.860580 4.697193 
1 1 1   20    9   15 o   78.494   2.4290   61.498   3.7663   59.947   4.9254   63.682   5.8445   77.325   3.1849   79.664   3.6682 -2.338799 4.857913 
1 1 1   20    9   16 o   98.586   2.2489   96.448   4.2714   93.793   5.3299  101.213   7.1416   96.744   2.7546  100.427   3.5556 -3.683189 4.497806 
1 1 1   20    9   17 o   83.317   2.2210   68.925   3.6726   64.423   4.8460   74.999   5.6294   80.161   3.0226   86.473   3.2550 -6.312119 4.441978 
1 1 1   20    9   18 o   63.605   2.4668   39.916   3.1065   33.178   4.1213   48.779   4.7271   57.489   3.5845   69.721   3.3900 -12.23197 4.933626 
1 1 1   20    9   19 o   81.653   2.1540   66.808   3.5154   69.793   5.0695   64.043   4.8791   83.408   3.0390   79.897   3.0533 3.510834 4.307935 
1 1 1   20    9   20 o   72.188   2.3233   52.308   3.3536   50.858   4.7215   53.784   4.7642   71.176   3.3167   73.201   3.2542 -2.024315 4.646597 
1 1 1   20    9   21 o  138.555   2.1970  187.679   5.9318  214.842   9.7801  171.872   7.4607  146.233   3.3440  130.878   2.8503 15.35532 4.393904 
1 1 1   20    9   22 o   31.462   4.6996   10.209   2.9382   14.203   4.3393   6.8272   3.9928   37.398   5.8016   25.525   7.3950 11.87221 9.399179 
1 1 1   20    9   23 o   62.517   2.9322   38.594   3.6263   33.289   4.7349   46.120   5.6395   57.437   4.1219   67.598   4.1714 -10.16117 5.864311 
1 1 1   20    9   24 o   63.664   2.3567   40.847   2.9739   48.414   4.3029   33.926   4.1150   69.342   3.1026   57.985   3.5483 11.35638 4.713495 
1 1 1   20    9   25 o   28.391   5.1372   7.5912   2.8827   4.9391   3.5123   13.065   5.0459   21.989   7.0580   34.794   7.4664 -12.80542 10.27440 
1 1 1   20    9   26 o   45.211   2.9719   20.944   2.6546   21.845   3.5392   19.785   4.0139   46.400   3.8138   44.023   4.5589 2.377499 5.943745 
1 1 1   20    9   27 o   48.748   2.6686   24.212   2.5920   21.642   3.6369   26.865   3.6950   46.076   3.9467   51.420   3.5930 -5.343910 5.337180 
1 1 1   20    9   28 o   33.985   3.8942   12.338   2.5564   12.919   3.4371   11.617   3.8246   35.282   4.8709   32.688   6.0773 2.593826 7.788386 
1 1 1   20    9   29 o   22.672   6.5531   3.6713   3.5739   3.4026   3.8566   5.3050   9.5088   19.361   7.3030   25.983   10.883 -6.622450 13.10623 
1 1 1   20    9   30 o   48.942   3.4640   23.914   3.2841   19.940   4.0709   31.319   5.5574   43.556   4.6732   54.328   5.1146 -10.77192 6.928053 
1 1 1   20    9   31 o   25.659   5.4681   7.4802   3.1103   5.0405   4.1188   10.718   4.7447   21.456   7.6216   29.863   7.8430 -8.407742 10.93620 
1 1 1   20    9   32 o   20.531   6.5024   1.5265   5.0282   1.5104   5.8971   1.5692   9.6239   18.945   8.2655   22.117   10.040 -3.171658 13.00483 
1 1 1   20    9   33 o   39.860   8.0473   20.015   6.1906   20.015   6.1906  ?   ?    39.860   8.0473  ?   ?       ?      ? 
1 1 1   20    9   34 o   25.648   7.2423   9.1795   5.0113   8.1531   5.6906   12.725   10.577   24.254   8.9241   27.041   11.409 -2.787575 14.48452 
1 1 1   20   10    0 o  165.237   3.0740  273.956   10.135  273.428   14.054  274.527   14.631  165.082   4.2629  165.392   4.4302 0.000000 0.000000 
1 1 1   20   10    1 o  255.915   2.9084  656.402   14.884  664.987   21.278  648.178   20.827  257.550   4.1308  254.280   4.0952 3.270309 5.816742 
1 1 1   20   10    2 o  181.733   2.2651  330.772   8.2329  331.002   11.639  330.542   11.647  181.797   3.2012  181.670   3.2055 0.1269073 4.530211 
1 1 1   20   10    3 o  186.999   2.3021  350.189   8.6091  355.154   12.265  345.367   12.087  188.305   3.2567  185.693   3.2546 2.612473 4.604181 
1 1 1   20   10    4 o  172.694   2.3737  299.088   8.1266  301.365   10.823  296.147   12.305  173.468   3.1196  171.919   3.5786 1.549057 4.747447 
1 1 1   20   10    5 o  126.616   2.1160  159.359   5.2795  153.958   6.8481  167.271   8.2892  124.004   2.7612  129.227   3.2072 -5.222694 4.232095 
1 1 1   20   10    6 o  147.646   2.0454  218.270   6.0395  215.784   8.4798  220.829   8.6040  146.794   2.8883  148.499   2.8970 -1.705521 4.090842 
1 1 1   20   10    7 o  160.554   2.1170  258.057   6.7957  253.394   9.4691  263.009   9.7586  159.061   2.9766  162.047   3.0110 -2.986725 4.233944 
1 1 1   20   10    8 o   61.231   2.5897   37.554   3.1698   36.710   4.3991   38.466   4.5713   60.516   3.6346   61.945   3.6898 -1.428711 5.179321 
1 1 1   20   10    9 o  136.775   2.3353  187.660   6.3714  184.331   9.3094  190.593   8.7388  135.622   3.4321  137.928   3.1679 -2.306473 4.670628 
1 1 1   20   10   10 o  127.058   2.2204  161.542   5.6368  151.781   7.8333  172.023   8.1175  123.079   3.1822  131.037   3.0974 -7.957222 4.440776 
1 1 1   20   10   11 o   93.581   2.1622   87.752   3.9935   87.695   6.1673   87.794   5.2405   93.540   3.2966   93.623   2.7987 -0.8219147E-01 4.324421 
1 1 1   20   10   12 o  181.737   2.8394  335.260   9.7174  319.840   16.662  343.207   11.962  178.423   4.6693  185.051   3.2321 -6.627701 5.678869 
1 1 1   20   10   13 o  164.066   2.2915  270.390   7.4704  264.896   11.159  274.852   10.056  162.527   3.4330  165.604   3.0362 -3.076736 4.583007 
1 1 1   20   10   14 o   55.985   2.7065   31.438   3.0238   31.155   4.1332   31.765   4.4353   55.719   3.7090   56.250   3.9425 -0.5304031 5.412911 
1 1 1   20   10   15 o   74.080   2.5020   55.376   3.6566   66.868   5.2317   44.400   5.1129   81.660   3.2033   66.500   3.8443 15.15918 5.003973 
1 1 1   20   10   16 o  197.104   2.6055  389.383   10.121  386.496   13.211  393.487   15.750  196.283   3.3652  197.925   3.9786 -1.642288 5.210976 
1 1 1   20   10   17 o   99.606   2.1485   98.747   4.2459  105.029   6.5020   94.077   5.6063  102.335   3.1768   96.876   2.8935 5.458649 4.297063 
1 1 1   20   10   18 o   71.136   2.6747   52.530   3.6653   59.303   4.7959   43.018   5.6834   76.886   3.1188   65.386   4.3460 11.49969 5.349319 
1 1 1   20   10   19 o   50.871   3.0294   26.029   3.0801   25.572   4.2652   26.528   4.4527   50.409   4.2306   51.334   4.3371 -0.9249916 6.058725 
1 1 1   20   10   20 o   64.456   2.5530   41.973   3.2447   50.937   4.6502   33.468   4.5296   71.227   3.2644   57.685   3.9261 13.54262 5.105949 
1 1 1   20   10   21 o   69.331   2.6393   48.756   3.5857   50.464   4.6749   46.316   5.5882   70.865   3.2985   67.798   4.1212 3.066780 5.278663 
1 1 1   20   10   22 o   80.551   2.2478   64.904   3.6014   67.966   5.4318   62.502   4.8109   82.222   3.3032   78.879   3.0495 3.342934 4.495605 
1 1 1   20   10   23 o   35.018   4.1523   12.314   2.7938   9.5132   3.6384   16.339   4.3611   29.960   6.2741   40.076   5.4410 -10.11620 8.304688 
1 1 1   20   10   24 o   54.362   2.6576   29.829   2.8874   30.570   4.1793   29.153   3.9938   55.001   3.7993   53.723   3.7170 1.278332 5.315147 
1 1 1   20   10   25 o   74.252   2.4383   55.525   3.4874   55.090   4.3716   56.287   5.7835   73.951   2.9557   74.553   3.8788 -0.6025085 4.876585 
1 1 1   20   10   26 o   34.785   4.4987   13.253   2.8681   14.168   3.5517   11.539   4.8626   37.191   4.7750   32.379   7.6258 4.811508 8.997443 
1 1 1   20   10   27 o   17.662   4.9345   1.5943   2.6187   3.9654   4.0764  -0.0718   3.4169   20.641   7.5571   14.682   6.3471 5.959846 9.868962 
1 1 1   20   10   28 o   54.704   2.5388   30.413   2.7462   29.570   3.6008   31.584   4.2460   53.880   3.3415   55.528   3.8233 -1.648228 5.077676 
1 1 1   20   10   29 o   53.152   3.0803   27.457   3.1665   21.952   3.9236   37.740   5.3624   46.036   4.2615   60.268   4.4488 -14.23196 6.160545 
1 1 1   20   10   30 o   42.223   3.7648   18.530   3.0908   16.934   3.8754   21.319   5.1233   40.030   4.8407   44.416   5.7674 -4.386002 7.529656 
1 1 1   20   10   31 o   80.050   4.0217   0.0000   0.0000  ?   ?    66.974   6.4388  ?   ?    80.050   4.0217      ?      ? 
1 1 1   20   10   32 o   47.838   6.7742   32.470   5.5557   35.548   6.5097   24.216   10.660   56.670   5.7435   39.005   12.271 17.66520 13.54838 
1 1 1   20   10   33 o   34.440   6.8458   18.403   5.1241   20.571   6.0378   12.821   9.6878   40.620   7.7111   28.260   11.314 12.35995 13.69165 
1 1 1   20   11    0 o  157.953   3.0116  250.432   9.4950  258.753   13.450  242.166   13.406  160.583   4.1942  155.323   4.3229 0.000000 0.000000 
1 1 1   20   11    1 o  137.141   1.9950  188.312   5.4719  189.127   7.7437  187.498   7.7330  137.437   2.8172  136.844   2.8255 0.5936737 3.989981 
1 1 1   20   11    2 o   73.446   2.3076   54.095   3.3859   56.333   4.7509   51.785   4.8267   74.995   3.1675   71.897   3.3567 3.098495 4.615195 
1 1 1   20   11    3 o  116.368   1.9707  135.572   4.5855  134.952   6.4100  136.222   6.5626  116.097   2.7606  116.639   2.8132 -0.5420456 3.941474 
1 1 1   20   11    4 o   95.175   2.2200   91.126   4.1795   93.601   5.5592   87.907   6.3386   96.681   2.8750   93.669   3.3835 3.012085 4.440030 
1 1 1   20   11    5 f  280.654   3.4046  792.299   18.968  803.468   25.426  778.284   28.483  282.961   4.4929  278.347   5.1165 4.613831 6.809147 
1 1 1   20   11    6 o  148.924   2.0503  222.072   6.1061  219.368   8.5558  224.879   8.7170  148.001   2.8904  149.847   2.9086 -1.846100 4.100597 
1 1 1   20   11    7 o  190.799   2.3314  364.667   8.8954  370.242   12.712  359.318   12.452  192.226   3.3064  189.371   3.2878 2.855011 4.662870 
1 1 1   20   11    8 o  134.322   2.1281  179.737   5.6468  174.689   7.3804  186.864   8.7696  132.075   2.7940  136.568   3.2107 -4.493530 4.256212 
1 1 1   20   11    9 o  189.376   2.6616  359.620   10.081  356.226   14.238  363.032   14.275  188.478   3.7771  190.274   3.7511 -1.795456 5.323297 
1 1 1   20   11   10 o   78.230   2.2673   61.691   3.5260   55.335   5.0729   67.632   4.9043   74.298   3.4139   82.163   2.9845 -7.864723 4.534513 
1 1 1   20   11   11 o  161.174   2.1317  260.282   6.8708  259.819   9.7768  260.735   9.6579  161.030   3.0357  161.318   2.9934 -0.2881622 4.263342 
1 1 1   20   11   12 o  127.148   1.9930  161.833   5.0638  165.086   7.3409  158.879   6.9942  128.363   2.8594  125.933   2.7770 2.429573 3.985961 
1 1 1   20   11   13 o  170.652   2.3747  293.239   8.0432  281.426   12.003  302.865   10.836  167.487   3.5834  173.817   3.1170 -6.330704 4.749332 
1 1 1   20   11   14 o   81.206   2.6506   66.017   4.1038   66.760   6.9637   65.622   5.0795   81.510   4.2717   80.902   3.1393 0.6080093 5.301179 
1 1 1   20   11   15 o   57.348   3.6410   31.595   3.6219   30.151   4.1438   36.267   7.4553   54.800   3.7808   59.897   6.2235 -5.096523 7.281940 
1 1 1   20   11   16 o   32.802   4.6354   11.272   2.9252   11.329   3.9648   11.205   4.3334   32.951   6.2429   32.654   6.8538 0.2971725 9.270862 
1 1 1   20   11   17 o   58.531   2.6884   34.269   3.1302   29.578   4.2901   39.610   4.5774   54.255   3.9536   62.807   3.6440 -8.552898 5.376809 
1 1 1   20   11   18 o   77.988   2.3629   59.362   3.6165   52.813   4.6042   69.911   5.8435   72.544   3.1734   83.433   3.5019 -10.88896 4.725862 
1 1 1   20   11   19 o  145.199   2.0926  209.023   6.0399  235.656   9.1709  188.623   8.0265  153.267   2.9918  137.132   2.9266 16.13554 4.185164 
1 1 1   20   11   20 o   91.463   2.2261   84.472   4.0466   93.775   5.6625   74.762   5.7850   96.664   2.9290   86.263   3.3531 10.40169 4.452222 
1 1 1   20   11   21 f  159.419   2.3020  251.653   7.1882  238.060   9.1691  273.330   11.579  153.979   2.9774  164.860   3.5116 -10.88187 4.603961 
1 1 1   20   11   22 o   49.770   3.0966   24.926   3.0754   27.374   4.4963   22.774   4.2157   52.065   4.3179   47.476   4.4398 4.589153 6.193290 
1 1 1   20   11   23 o   80.374   2.8402   66.906   4.0633   68.954   4.8048   61.763   7.6131   82.798   2.9015   77.949   4.8834 4.848961 5.680355 
1 1 1   20   11   24 o   76.293   2.3349   58.424   3.5258   60.392   5.4270   56.986   4.6380   77.361   3.5076   75.226   3.0827 2.135803 4.669728 
1 1 1   20   11   25 o   43.183   3.8273   19.174   3.2828   19.167   4.3957   19.183   4.9365   43.244   5.0824   43.122   5.7239 0.1223679 7.654611 
1 1 1   20   11   26 o   68.490   2.1719   47.466   2.9632   52.969   4.2323   42.175   4.1500   72.422   2.9220   64.557   3.2142 7.865013 4.343866 
1 1 1   20   11   27 o   81.720   1.9738   67.804   3.2092   70.144   4.3696   65.065   4.7287   83.312   2.6224   80.128   2.9507 3.184296 3.947667 
1 1 1   20   11   28 o   31.006   4.2537   10.574   2.5427   11.415   3.3572   9.4443   3.8940   33.013   5.0847   28.999   6.8206 4.014082 8.507386 
1 1 1   20   11   29 o   54.123   3.0656   30.001   3.2424   28.342   4.1200   32.699   5.2556   52.375   3.9332   55.872   4.7033 -3.497036 6.131117 
1 1 1   20   11   30 o   32.539   4.9585   12.445   3.1312   13.861   4.0448   10.327   4.9464   35.831   5.6442   29.247   8.1541 6.584290 9.916980 
1 1 1   20   11   31 o   24.230   4.5766   3.9811   3.0154  -3.1462   3.8675   15.031   4.8154   12.631   5.9344   35.829   6.9688 -23.19762 9.153168 
1 1 1   20   11   32 o   26.754   7.4283   7.8561   5.0477   5.6317   5.7513   15.315   10.532   22.458   8.8041   31.051   11.967 -8.593088 14.85654 
1 1 1   20   11   33 o   30.441   7.3957   13.052   4.9533   11.689   5.7066   17.214   9.9756   29.205   8.9364   31.677   11.787 -2.472143 14.79138 
1 1 1   20   12    0 o  210.457   3.5593  444.675   14.961  453.063   21.169  436.305   21.146  212.450   4.9882  208.463   5.0786 0.000000 0.000000 
1 1 1   20   12    1 o  166.661   2.1573  278.157   7.1902  281.734   10.254  274.698   10.085  167.714   3.0570  165.607   3.0449 2.106415 4.314677 
1 1 1   20   12    2 f  132.626   1.9826  176.142   5.2587  177.486   7.4337  174.795   7.4400  133.133   2.7918  132.119   2.8157 1.014374 3.965141 
1 1 1   20   12    3 o   89.373   2.0501   79.982   3.6640   79.376   5.1313   80.614   5.2334   89.028   2.8819   89.718   2.9166 -0.6900940 4.100224 
1 1 1   20   12    4 o  208.375   2.4813  435.158   10.340  435.159   14.585  435.157   14.663  208.376   3.4996  208.373   3.5184 0.2975464E-02 4.962525 
1 1 1   20   12    5 o  139.582   2.1757  194.119   5.9882  189.162   7.7934  201.264   9.3566  137.436   2.8353  141.727   3.3009 -4.291275 4.351419 
1 1 1   20   12    6 o  110.152   1.9397  121.383   4.2709  116.256   5.9415  126.864   6.1435  107.747   2.7571  112.557   2.7291 -4.810181 3.879386 
1 1 1   20   12    7 o  231.655   2.8916  538.952   13.298  543.573   17.800  533.114   20.005  232.826   3.8226  230.484   4.3397 2.342239 5.783202 
1 1 1   20   12    8 o  186.260   2.2871  347.509   8.5164  343.037   11.847  352.292   12.251  185.024   3.2015  187.495   3.2671 -2.471436 4.574207 
1 1 1   20   12    9 o   94.487   2.1219   89.585   4.0017   83.285   5.6728   95.826   5.6457   91.168   3.1112   97.806   2.8862 -6.637390 4.243741 
1 1 1   20   12   10 o   36.279   5.6537   12.954   3.6607   16.015   7.0341   11.817   4.2870   38.904   9.1780   33.654   6.6048 5.249905 11.30745 
1 1 1   20   12   11 o  182.828   2.2885  334.557   8.3610  322.161   11.538  348.262   12.133  179.270   3.2181  186.386   3.2547 -7.115494 4.577052 
1 1 1   20   12   12 o   64.232   2.5030   41.386   3.2141   43.019   4.5700   39.787   4.5211   65.488   3.4892   62.975   3.5896 2.513527 5.005970 
1 1 1   20   12   13 o  151.725   2.4335  234.949   7.2428  204.456   10.912  258.965   9.6837  142.716   3.8229  160.734   3.0124 -18.01733 4.867091 
1 1 1   20   12   14 o   79.479   2.2912   63.419   3.6379   61.631   5.2245   65.102   5.0685   78.383   3.3326   80.574   3.1452 -2.190422 4.582474 
1 1 1   20   12   15 o  114.563   3.1446  131.612   7.2050  131.612   7.2050  ?   ?   114.563   3.1446  ?   ?       ?      ? 
1 1 1   20   12   16 o   50.325   3.0451   25.532   3.0440   26.079   4.0987   24.859   4.5456   50.945   4.0227   49.704   4.5726 1.240337 6.090268 
1 1 1   20   12   17 o   66.134   2.4999   44.018   3.2965   45.403   4.5340   42.465   4.8013   67.252   3.3709   65.015   3.6925 2.237495 4.999704 
1 1 1   20   12   18 o  176.456   2.4961  310.127   8.6218  325.222   13.823  300.515   11.031  179.870   3.8424  173.043   3.1872 6.827026 4.992254 
1 1 1   20   12   19 o  104.895   2.5985  112.979   5.0229  117.030   6.0884  104.345   8.8879  108.015   2.8183  101.775   4.3664 6.239113 5.196970 
1 1 1   20   12   20 o   67.646   3.2004   47.617   3.8684   49.559   4.5979   42.910   7.1575   70.229   3.2735   65.063   5.5004 5.165642 6.400819 
1 1 1   20   12   21 o   98.491   2.0167   96.278   3.9470   87.744   5.2320  107.550   6.0131   93.492   2.7981  103.491   2.9051 -9.999527 4.033480 
1 1 1   20   12   22 o   66.854   2.8151   43.750   3.6376   50.312   6.1360   40.194   4.5169   70.543   4.3491   63.164   3.5755 7.379265 5.630198 
1 1 1   20   12   23 o   52.076   3.0412   27.906   3.1131   30.637   4.1779   24.497   4.6679   55.062   3.7938   49.091   4.7543 5.971020 6.082459 
1 1 1   20   12   24 o   83.056   2.0443   69.514   3.3925   72.470   4.7758   66.502   4.8201   84.855   2.8141   81.257   2.9660 3.598015 4.088515 
1 1 1   20   12   25 o   49.905   3.1070   24.681   2.9954   22.776   3.7197   28.194   5.0522   47.344   3.9283   52.466   4.8147 -5.121784 6.213939 
1 1 1   20   12   26 o   38.918   3.2864   15.594   2.5544   15.860   3.5391   15.305   3.6904   39.298   4.5029   38.537   4.7881 0.7605972 6.572857 
1 1 1   20   12   27 o   28.207   4.4170   9.0266   2.5017   11.771   3.3648   5.6340   3.7411   33.633   5.0022   22.781   7.2814 10.85215 8.834054 
1 1 1   20   12   28 o   52.716   2.6572   28.381   2.7590   27.587   3.5814   29.541   4.3271   51.926   3.4486   53.506   4.0435 -1.580101 5.314419 
1 1 1   20   12   29 o   32.575   4.6222   11.544   2.8422   9.9573   3.5838   14.235   4.6659   29.764   6.2223   35.386   6.8369 -5.621780 9.244462 
1 1 1   20   12   30 o   22.952   5.4427   6.0360   2.9158   5.9071   3.8034   6.2198   4.5412   22.655   7.3519   23.249   8.0275 -0.5940628 10.88540 
1 1 1   20   12   31 o   35.708   6.5252   19.193   5.0604   22.426   5.8479   9.5536   10.097   44.369   6.5900   27.048   11.264 17.32159 13.05039 
1 1 1   20   12   32 o   36.079   6.6652   18.191   4.4370   18.474   4.9462   17.022   10.040   40.276   6.1405   31.881   11.832 8.394152 13.33049 
1 1 1   20   12   33 o   31.153   5.9026   15.805   5.1313   21.659   5.9451  -1.2943   10.161   42.264   7.0332   20.043   9.4813 22.22163 11.80514 
1 1 1   20   13    0 o   95.474   2.9855   92.874   5.5998  100.174   7.5339   83.862   8.3705   99.808   3.7861   91.140   4.6173 0.000000 0.000000 
1 1 1   20   13    1 o  222.439   2.6051  496.010   11.589  495.950   16.388  496.070   16.392  222.426   3.6839  222.452   3.6843 -0.2684021E-01 5.210103 
1 1 1   20   13    2 o   46.632   3.1938   21.708   2.9680   19.337   4.0477   24.466   4.3651   43.889   4.6112   49.375   4.4203 -5.486053 6.387675 
1 1 1   20   13    3 o   94.956   2.0225   90.223   3.8389   87.944   5.3257   92.688   5.5387   93.709   2.8416   96.202   2.8787 -2.492287 4.044950 
1 1 1   20   13    4 o  161.708   2.2787  260.491   7.2724  253.112   9.4814  271.036   11.335  158.964   2.9822  164.451   3.4462 -5.486923 4.557392 
1 1 1   20   13    5 o  171.259   2.6280  294.553   8.5876  295.713   10.665  292.414   14.483  171.807   3.1037  170.711   4.2419 1.095825 5.256075 
1 1 1   20   13    6 o   94.393   2.4844   88.234   4.6063   83.917   5.9150   94.887   7.3428   91.512   3.2318   97.274   3.7743 -5.761726 4.968897 
1 1 1   20   13    7 o  159.943   2.2837  254.792   7.2149  266.097   11.219  246.819   9.4216  162.926   3.4429  156.959   3.0013 5.966965 4.567437 
1 1 1   20   13    8 o   97.883   2.1208   96.411   4.1336   88.722   5.9578  103.547   5.7398   94.093   3.1659  101.673   2.8227 -7.579674 4.241547 
1 1 1   20   13    9 f   31.399   4.7728   10.435   2.9032   11.494   3.9488   9.1896   4.2830   33.239   6.1711   29.559   7.2826 3.679979 9.545609 
1 1 1   20   13   10 o   74.205   2.7343   55.377   3.8982   54.843   6.4694   55.681   4.8846   73.886   4.3779   74.524   3.2772 -0.6377029 5.468657 
1 1 1   20   13   11 f  102.255   1.9980  104.483   4.0804  110.939   5.9579   98.781   5.5998  105.221   2.8311   99.289   2.8200 5.932228 3.995936 
1 1 1   20   13   12 o  110.275   2.2048  120.392   4.8144  111.816   6.2980  132.451   7.4677  105.620   2.9814  114.929   3.2488 -9.308586 4.409528 
1 1 1   20   13   13 o  198.435   2.4264  394.618   9.6215  405.345   13.961  384.914   13.279  200.992   3.4729  195.877   3.3896 5.115158 4.852877 
1 1 1   20   13   14 o  140.133   2.2315  197.823   6.1857  203.546   8.2325  190.402   9.3741  142.503   2.8885  137.763   3.4023 4.740173 4.463072 
1 1 1   20   13   15 o   58.944   2.8198   33.757   3.1846   50.574   4.9801   22.123   4.1422   70.988   3.5078   46.901   4.4159 24.08623 5.639554 
1 1 1   20   13   16 o   96.237   2.4416   93.389   4.6692   97.254   6.3372   88.799   6.9060   98.450   3.2185   94.025   3.6724 4.424927 4.883183 
1 1 1   20   13   17 o   81.497   2.2514   66.650   3.6626   66.524   5.0242   66.792   5.3507   81.424   3.0852   81.571   3.2798 -0.1461792 4.502807 
1 1 1   20   13   18 o   60.012   2.6769   34.955   3.1534   27.721   4.0703   45.815   4.9872   52.506   3.8760   67.518   3.6932 -15.01172 5.353842 
1 1 1   20   13   19 f  114.482   2.3157  131.515   5.2988  137.498   7.6431  125.977   7.3527  116.988   3.2666  111.977   3.2831 5.010803 4.631402 
1 1 1   20   13   20 o   88.438   2.2475   79.104   3.9483   85.523   5.4343   71.927   5.7462   92.292   2.9441   84.583   3.3968 7.709595 4.495069 
1 1 1   20   13   21 o  110.708   2.0999  123.314   4.6380  120.415   6.7557  125.899   6.3787  109.454   3.0861  111.961   2.8486 -2.506760 4.199804 
1 1 1   20   13   22 o   58.535   2.6747   34.664   3.1200   31.104   4.3889   38.300   4.4361   55.465   3.9564   61.605   3.6004 -6.140003 5.349409 
1 1 1   20   13   23 o   51.367   2.9743   27.427   2.9693   30.940   3.9415   22.817   4.5154   55.364   3.5596   47.369   4.7661 7.994804 5.948685 
1 1 1   20   13   24 o   64.647   2.4677   42.512   3.1707   39.619   4.6478   45.030   4.3364   62.529   3.7166   66.766   3.2475 -4.237434 4.935469 
1 1 1   20   13   25 o   38.301   3.7455   15.135   2.8630   15.241   4.1937   15.042   3.9180   38.389   5.4621   38.213   5.1266 0.1761894 7.491054 
1 1 1   20   13   26 o   77.659   1.9736   61.007   3.0618   60.734   4.2249   61.309   4.4434   77.497   2.7258   77.821   2.8549 -0.3240204 3.947232 
1 1 1   20   13   27 o   47.667   2.7986   23.480   2.6398   24.368   3.5311   22.355   3.9747   48.801   3.6179   46.534   4.2708 2.266510 5.597189 
1 1 1   20   13   28 o   59.209   2.5316   35.684   2.9034   34.806   3.6564   37.182   4.7765   58.411   3.1299   60.007   3.9799 -1.596649 5.063228 
1 1 1   20   13   29 o   16.914   4.9899   1.4802   2.8061   2.3892   3.5560  -0.0203   4.5686   17.420   6.8942   16.408   7.2157 1.012335 9.979777 
1 1 1   20   13   30 o   34.611   4.4982   13.184   3.0168   11.350   3.9022   15.909   4.7562   31.440   6.4278   37.782   6.2943 -6.342379 8.996371 
1 1 1   20   13   31 o   20.383   6.2765   2.4606   4.7164   4.4564   5.3951  -4.0088   9.7134   21.099   8.4445   19.668   9.2881 1.431034 12.55306 
1 1 1   20   13   32 o   27.644   11.187   0.0000   0.0000  ?   ?    11.977   9.6175  ?   ?    27.644   11.187      ?      ? 
1 1 1   20   14    0 o  261.470   4.2169  686.278   21.998  672.814   30.234  701.424   32.067  258.768   5.8486  264.171   6.0765 0.000000 0.000000 
1 1 1   20   14    1 o  120.140   2.1022  144.411   5.0214  143.061   6.7298  146.106   7.5420  119.518   2.8154  120.762   3.1227 -1.244225 4.204484 
1 1 1   20   14    2 o  149.078   2.3489  222.700   7.0029  218.990   9.8579  226.479   9.9499  147.824   3.3343  150.333   3.3093 -2.508636 4.697779 
1 1 1   20   14    3 o  224.556   3.0048  506.050   13.495  505.718   19.098  506.381   19.071  224.481   4.2538  224.630   4.2450 -0.1487274 6.009601 
1 1 1   20   14    4 o  236.553   3.1383  561.127   14.834  546.420   20.468  577.401   21.530  233.302   4.3866  239.803   4.4892 -6.500565 6.276499 
1 1 1   20   14    5 o  190.318   2.9709  363.908   11.112  365.555   14.450  361.524   17.382  190.912   3.7844  189.725   4.5808 1.186279 5.941794 
1 1 1   20   14    6 o  215.189   3.2508  466.680   13.809  455.091   21.168  475.265   18.219  212.774   4.9743  217.604   4.1864 -4.829758 6.501502 
1 1 1   20   14    7 o  209.626   2.6801  441.026   11.141  439.013   16.871  442.582   14.835  209.159   4.0331  210.094   3.5305 -0.9345551 5.360107 
1 1 1   20   14    8 o  193.684   2.7596  373.592   10.644  408.328   15.978  345.873   14.273  201.708   3.9606  185.661   3.8439 16.04636 5.519229 
1 1 1   20   14    9 o  112.422   2.1742  126.983   4.8108  128.418   6.2886  124.960   7.4701  113.214   2.7773  111.631   3.3459 1.582855 4.348392 
1 1 1   20   14   10 f  118.229   2.3070  140.728   5.2961  137.738   8.5403  142.596   6.7510  117.165   3.6446  119.293   2.8296 -2.127861 4.614045 
1 1 1   20   14   11 o  212.760   2.7058  454.013   11.400  457.369   17.414  451.495   15.081  213.391   4.0804  212.129   3.5547 1.262344 5.411623 
1 1 1   20   14   12 o   88.147   2.1182   77.328   3.7197   71.450   4.9990   84.618   5.5677   84.424   2.9606   91.870   3.0302 -7.445343 4.236433 
1 1 1   20   14   13 o   88.849   2.3499   79.813   4.0949   82.656   5.3491   75.788   6.3645   90.805   2.9454   86.893   3.6623 3.911827 4.699723 
1 1 1   20   14   14 o  142.046   2.2758  203.490   6.4192  213.803   8.7165  191.268   9.4890  146.031   2.9845  138.062   3.4365 7.968399 4.551539 
1 1 1   20   14   15 o  146.859   2.2051  216.354   6.4152  216.362   9.7676  216.348   8.5073  146.829   3.3262  146.888   2.8958 -0.5882263E-01 4.410144 
1 1 1   20   14   16 f  107.297   2.1578  115.616   4.6229  113.409   6.6966  117.625   6.3896  106.306   3.1497  108.288   2.9503 -1.981438 4.315660 
1 1 1   20   14   17 o  100.831   2.0723  101.979   4.1787  101.731   5.8683  102.233   5.9517  100.709   2.9135  100.953   2.9477 -0.2445374 4.144583 
1 1 1   20   14   18 o  220.956   3.0498  491.783   13.467  497.662   19.470  486.389   18.648  222.195   4.3813  219.718   4.2437 2.476883 6.099568 
1 1 1   20   14   19 o   53.418   2.9372   28.906   3.1206   30.730   4.2880   26.853   4.5501   55.244   3.8810   51.591   4.4098 3.653172 5.874375 
1 1 1   20   14   20 o  128.618   2.1050  166.614   5.3846  170.709   7.2943  161.710   7.9820  130.393   2.7970  126.843   3.1464 3.550743 4.209932 
1 1 1   20   14   21 o   38.337   3.9156   15.035   2.9879   13.461   4.2462   16.578   4.2051   36.301   5.8486   40.373   5.2078 -4.071896 7.831150 
1 1 1   20   14   22 o  121.172   2.0495  147.339   4.9490  152.084   7.3630  143.429   6.6839  122.921   2.9950  119.422   2.7985 3.499504 4.098971 
1 1 1   20   14   23 o   91.444   2.1158   84.643   3.8190   86.825   5.0490   81.725   5.8383   92.889   2.7178   90.000   3.2435 2.888390 4.231606 
1 1 1   20   14   24 o   69.714   2.5157   50.420   3.3395   53.548   4.2101   45.112   5.4842   72.856   2.8893   66.572   4.1190 6.283951 5.031323 
1 1 1   20   14   25 o   32.055   4.0925   11.417   2.4707   13.718   3.2749   8.3769   3.7641   36.548   4.4803   27.561   6.8498 8.986238 8.184937 
1 1 1   20   14   26 o   42.706   3.2564   19.624   2.6602   23.144   3.5265   14.977   4.0522   47.581   3.7058   37.830   5.3557 9.750751 6.512797 
1 1 1   20   14   27 f   56.202   2.5175   32.275   2.7962   31.788   3.6712   32.949   4.3153   55.797   3.2898   56.607   3.8116 -0.8103218 5.034988 
1 1 1   20   14   28 o   35.536   3.5483   13.191   2.4954   12.183   3.2577   14.622   3.8818   34.004   4.7903   37.068   5.2361 -3.064606 7.096697 
1 1 1   20   14   29 o   47.864   3.3819   24.345   3.1632   24.677   4.0874   23.850   4.9945   48.575   4.2073   47.153   5.2960 1.422009 6.763839 
1 1 1   20   14   30 o   19.963   5.2246   3.5240   2.8781   1.0297   3.7556   7.0730   4.4799   15.844   6.7462   24.083   7.9795 -8.239161 10.44910 
1 1 1   20   14   31 o   32.243   7.2375   14.476   4.8939   13.921   5.6567   16.127   9.7582   32.771   8.5438   31.715   11.684 1.056259 14.47491 
1 1 1   20   14   32 o   21.533   6.4104   4.7047   4.9467   7.4114   5.6835  -3.7517   10.046   23.738   8.8840   19.327   9.2438 4.411535 12.82078 
1 1 1   20   15    0 o  130.110   3.4299  171.959   8.1896  174.471   9.8654  166.388   14.688  131.832   3.7483  128.389   5.7450 0.000000 0.000000 
1 1 1   20   15    1 o  154.402   2.3608  238.930   7.2896  237.146   10.227  240.773   10.393  153.818   3.3245  154.986   3.3528 -1.168655 4.721594 
1 1 1   20   15    2 o  170.628   2.5027  291.905   8.5407  293.318   12.090  290.498   12.067  171.041   3.5343  170.215   3.5445 0.8256073 5.005476 
1 1 1   20   15    3 o   75.142   2.4838   56.566   3.7291   55.669   5.1426   57.562   5.4154   74.518   3.4506   75.767   3.5737 -1.249107 4.967676 
1 1 1   20   15    4 o  204.054   2.6356  416.651   10.645  424.259   16.334  411.034   14.034  205.628   3.9717  202.480   3.4656 3.148834 5.271144 
1 1 1   20   15    5 o   91.290   2.4841   83.309   4.4297   82.391   5.6695   84.749   7.0975   90.672   3.1264   91.908   3.8612 -1.236580 4.968207 
1 1 1   20   15    6 o   83.594   2.4648   69.128   4.0830   63.479   5.3512   77.000   6.3167   79.569   3.3626   87.618   3.6047 -8.048828 4.929583 
1 1 1   20   15    7 f  104.370   2.1647  105.881   4.4000   95.780   5.5208  123.467   7.2846   97.771   2.8233  110.969   3.2823 -13.19765 4.329485 
1 1 1   20   15    8 o  106.833   2.0224  114.241   4.3167  111.735   5.9461  117.033   6.2769  105.599   2.8154  108.067   2.9042 -2.467651 4.044829 
1 1 1   20   15    9 o   62.611   2.8480   38.049   3.4995   32.738   4.4552   46.605   5.6546   57.106   3.9008   68.117   4.1507 -11.01093 5.695961 
1 1 1   20   15   10 o  115.083   2.5734  133.126   5.4447  132.392   9.8703  133.447   6.5277  114.773   4.2999  115.394   2.8285 -0.6204834 5.146793 
1 1 1   20   15   11 o   48.879   3.1510   23.856   3.0661   22.347   4.1023   25.766   4.6152   47.147   4.3506   50.612   4.5594 -3.465237 6.302041 
1 1 1   20   15   12 o  119.714   2.1371  143.410   5.0770  145.823   7.7026  141.556   6.7510  120.585   3.1939  118.843   2.8403 1.741699 4.274133 
1 1 1   20   15   13 o   97.651   2.4406   96.085   4.7466  102.443   6.5752   89.165   6.8592  101.058   3.2532   94.244   3.6391 6.813164 4.881191 
1 1 1   20   15   14 o  109.315   2.2340  119.594   4.7793  118.493   6.1416  121.285   7.6100  108.714   2.8247  109.916   3.4618 -1.201714 4.467951 
1 1 1   20   15   15 o  105.570   2.2113  112.311   4.5723  114.262   5.9248  109.438   7.1897  106.747   2.7751  104.393   3.4436 2.354515 4.422620 
1 1 1   20   15   16 o   71.180   2.3931   50.969   3.3900   51.912   4.5968   49.844   5.0194   71.919   3.1958   70.442   3.5628 1.477448 4.786139 
1 1 1   20   15   17 o   40.602   4.2188   16.810   3.2493   22.695   4.8538   12.031   4.3740   47.387   5.1215   33.817   6.7056 13.57041 8.437650 
1 1 1   20   15   18 o  186.240   2.7148  348.188   10.082  361.420   14.950  337.150   13.654  189.441   3.9457  183.039   3.7299 6.402725 5.429637 
1 1 1   20   15   19 o   34.051   4.4682   12.054   2.9253   7.5657   3.9740   17.362   4.3218   26.712   7.2528   41.389   5.2209 -14.67674 8.936477 
1 1 1   20   15   20 o   62.771   2.4961   39.699   3.1283   39.951   4.3075   39.419   4.5506   62.995   3.4189   62.547   3.6377 0.4482269 4.992217 
1 1 1   20   15   21 o   93.115   2.3249   87.407   4.3216   80.553   6.0597   94.500   6.1649   89.377   3.3900   96.853   3.1826 -7.476273 4.649855 
1 1 1   20   15   22 o   55.543   2.5386   31.122   2.8081   30.785   3.7912   31.533   4.1796   55.233   3.4320   55.852   3.7416 -0.6195221 5.077255 
1 1 1   20   15   23 o   83.205   1.9976   69.874   3.3196   73.382   4.6653   66.277   4.7245   85.344   2.7332   81.067   2.9140 4.277664 3.995192 
1 1 1   20   15   24 o   72.118   2.4364   52.019   3.3596   50.338   4.1491   55.220   5.7249   70.587   2.9390   73.650   3.8866 -3.063187 4.872721 
1 1 1   20   15   25 o   39.849   3.6032   16.552   2.8478   16.215   4.2831   16.819   3.8128   39.378   5.4385   40.320   4.7281 -0.9426384 7.206380 
1 1 1   20   15   26 o   17.729   5.0919   1.8032   2.8794   0.2745   4.3193   3.0261   3.8630   16.543   7.1439   18.915   7.2577 -2.372131 10.18378 
1 1 1   20   15   27 o   39.539   3.2926   16.518   2.5674   17.906   3.4626   14.824   3.8262   41.574   4.1644   37.503   5.1012 4.070507 6.585152 
1 1 1   20   15   28 o   42.117   3.2388   18.567   2.7169   17.746   3.6507   19.586   4.0675   41.142   4.4367   43.092   4.7196 -1.949528 6.477541 
1 1 1   20   15   29 f   19.324   5.2885   3.3339   3.1190   5.4620   3.8914  -0.4896   5.2161   21.848   7.4369   16.800   7.5211 5.048100 10.57706 
1 1 1   20   15   30 o   39.689   3.9635   17.351   3.1226   17.330   4.1787   17.378   4.6989   39.895   5.2372   39.483   5.9505 0.4112663 7.926935 
1 1 1   20   15   31 o   17.055   5.5118  -2.2572   4.6787   3.0553   5.3389 -19.8425   9.7134   19.266   8.1159   14.844   7.4601 4.421919 11.02369 
1 1 1   20   16    0 o   91.835   3.6660   86.016   5.8597   86.709   6.8322   84.089   11.395   92.827   3.6928   90.842   6.3341 0.000000 0.000000 
1 1 1   20   16    1 o   56.254   3.4179   31.229   3.7340   29.512   4.6899   34.203   6.1714   54.209   4.3257   58.298   5.2930 -4.088192 6.835766 
1 1 1   20   16    2 o   81.978   2.7344   68.257   4.4127   73.173   5.8818   61.928   6.6740   85.424   3.4427   78.531   4.2493 6.893997 5.468894 
1 1 1   20   16    3 o   23.326   5.5043   4.9510   3.1038   7.2214   4.4935   2.8795   4.2922   26.509   7.8939   20.143   7.6731 6.365986 11.00863 
1 1 1   20   16    4 o   61.909   2.5473   38.449   3.1395   43.488   4.5114   33.718   4.3718   65.851   3.4255   57.966   3.7710 7.884537 5.094543 
1 1 1   20   16    5 o   96.967   3.4147   86.963   4.9128   83.536   5.3294  106.342   12.674   91.301   2.9186  102.634   6.1744 -11.33347 6.829484 
1 1 1   20   16    6 o  124.666   3.5117  155.451   6.9919  154.835   7.8076  157.947   15.712  124.277   3.1412  125.054   6.2819 -0.7769775 7.023484 
1 1 1   20   16    7 f   72.473   2.7022   52.587   3.7023   52.314   4.5415   53.128   6.3926   72.237   3.1434   72.709   4.3960 -0.4721298 5.404303 
1 1 1   20   16    8 o   69.209   2.3101   48.046   3.1956   50.208   4.5346   45.913   4.5042   70.760   3.2042   67.659   3.3286 3.101349 4.620238 
1 1 1   20   16    9 o  142.562   2.2120  203.092   6.2516  208.988   9.5512  198.673   8.2689  144.343   3.3085  140.781   2.9368 3.561478 4.423907 
1 1 1   20   16   10 o   86.936   3.0520   73.660   4.6337   80.757   9.3477   71.348   5.3353   89.523   5.2208   84.349   3.1626 5.174004 6.104038 
1 1 1   20   16   11 o  131.518   2.1688  173.633   5.6533  171.899   8.5674  174.971   7.5239  130.912   3.2722  132.125   2.8473 -1.213013 4.337545 
1 1 1   20   16   12 o  167.997   2.4083  284.219   8.0622  305.596   11.252  261.668   11.557  174.542   3.2234  161.452   3.5791 13.08948 4.816652 
1 1 1   20   16   13 o  130.222   2.3755  170.190   6.1787  169.800   8.5167  170.622   8.9775  130.077   3.2737  130.367   3.4432 -0.2900696 4.751053 
1 1 1   20   16   14 o  119.549   2.1482  143.839   5.1199  133.441   7.3398  153.693   7.1453  115.309   3.1827  123.790   2.8860 -8.480476 4.296357 
1 1 1   20   16   15 o   61.626   2.5184   38.133   3.0983   37.901   4.2492   38.397   4.5273   61.433   3.4584   61.818   3.6618 -0.3847809 5.036782 
1 1 1   20   16   16 o   82.860   2.2294   69.334   3.6724   74.502   5.0589   63.576   5.3397   86.165   2.9356   79.554   3.3560 6.611107 4.458767 
1 1 1   20   16   17 o   72.241   2.5315   52.972   3.5805   55.076   4.6668   49.963   5.5824   74.047   3.1513   70.435   3.9628 3.611908 5.063046 
1 1 1   20   16   18 o   57.028   4.0358   34.053   3.9651   30.985   7.7718   35.133   4.6103   55.002   7.0650   59.055   3.9034 -4.053047 8.071615 
1 1 1   20   16   19 o   55.011   2.7775   30.764   3.0291   34.548   4.2187   26.736   4.3521   58.568   3.6016   51.453   4.2291 7.114735 5.554904 
1 1 1   20   16   20 o   39.299   3.5961   15.776   2.8172   16.492   3.8908   14.988   4.0844   40.273   4.8304   38.325   5.3287 1.948669 7.192259 
1 1 1   20   16   21 o   66.260   2.5260   43.729   3.2839   57.208   4.9402   33.058   4.3956   75.336   3.2788   57.184   3.8434 18.15222 5.051924 
1 1 1   20   16   22 o   88.016   2.0658   75.409   3.5348   67.506   4.4182   89.464   5.8920   81.881   2.6979   94.152   3.1290 -12.27045 4.131504 
1 1 1   20   16   23 o   52.723   2.6298   27.856   2.7473   25.684   3.6005   30.884   4.2504   50.324   3.5773   55.121   3.8556 -4.797211 5.259520 
1 1 1   20   16   24 o   68.057   2.9443   46.596   3.4178   45.801   3.9071   49.187   7.0535   67.269   2.9041   68.845   5.1227 -1.576172 5.888633 
1 1 1   20   16   25 o   44.450   3.4699   20.499   3.0726   18.134   4.2441   23.105   4.4541   41.697   5.0892   47.203   4.7180 -5.506454 6.939701 
1 1 1   20   16   26 o   28.146   4.6826   8.6297   2.5894   6.6819   3.3920   11.350   4.0086   24.372   6.7379   31.921   6.5045 -7.548376 9.365240 
1 1 1   20   16   27 o   45.344   3.1176   20.985   2.6936   19.840   3.3018   23.263   4.6574   43.810   3.7683   46.877   4.9676 -3.067760 6.235175 
1 1 1   20   16   28 o   19.691   5.1475   3.8054   2.7189   2.5906   3.7548   5.1445   3.9423   17.858   7.0790   21.524   7.4749 -3.666292 10.29501 
1 1 1   20   16   29 o   52.883   3.2351   29.076   3.3614   26.037   4.2940   33.887   5.4021   49.574   4.3309   56.191   4.8069 -6.617374 6.470109 
1 1 1   20   16   30 o   38.787   4.3134   17.341   3.1902   18.718   4.2411   15.546   4.8416   41.421   5.1196   36.154   6.9434 5.266270 8.626770 
1 1 1   20   16   31 o   33.820   6.2925   18.326   4.9063   21.678   5.6247   7.6608   10.033   43.042   6.5339   24.597   10.756 18.44510 12.58490 
1 1 1   20   17    0 o  145.408   2.9885  212.839   8.6575  221.275   12.037  203.799   12.461  148.433   4.0616  142.384   4.3848 0.000000 0.000000 
1 1 1   20   17    1 o   94.915   2.2535   90.675   4.2501   93.913   5.7565   86.794   6.3016   96.801   2.9734   93.029   3.3869 3.772079 4.506909 
1 1 1   20   17    2 o  129.263   2.1579  167.198   5.5701  180.852   8.0452  154.627   7.7196  134.329   2.9946  124.197   3.1078 10.13164 4.315761 
1 1 1   20   17    3 o  100.175   2.6811  100.437   5.3627  105.604   7.8644   95.945   7.3317  102.573   3.8336   97.777   3.7492 4.795586 5.362139 
1 1 1   20   17    4 o   74.312   2.7335   53.889   3.8802   50.527   4.7569   60.574   6.7078   70.980   3.3509   77.643   4.3196 -6.663582 5.466942 
1 1 1   20   17    5 o  168.199   2.4477  284.568   8.1346  288.957   10.750  278.688   12.443  169.763   3.1661  166.634   3.7337 3.129562 4.895373 
1 1 1   20   17    6 o  138.166   2.6103  187.266   6.5605  181.454   7.7429  202.055   12.352  134.553   2.8773  141.779   4.3562 -7.226151 5.220623 
1 1 1   20   17    7 o   73.407   2.8984   54.644   4.2121   59.043   5.7231   49.447   6.2218   76.689   3.7314   70.125   4.4362 6.564484 5.796822 
1 1 1   20   17    8 o   74.803   3.0043   56.463   4.2346   56.918   5.1950   55.561   7.3101   75.319   3.4487   74.287   4.9202 1.031738 6.008502 
1 1 1   20   17    9 o   70.579   3.0243   49.880   3.9337   49.582   4.7154   50.563   7.1335   70.303   3.3536   70.855   5.0338 -0.5521545 6.048677 
1 1 1   20   17   10 o  125.479   2.8657  153.068   6.7824  173.488   12.065  143.633   8.2010  131.314   4.5938  119.643   3.4273 11.67059 5.731464 
1 1 1   20   17   11 o   62.100   2.6465   38.887   3.2736   41.620   4.5473   35.946   4.7166   64.389   3.5311   59.811   3.9429 4.577934 5.292943 
1 1 1   20   17   12 f  128.165   2.2322  164.057   5.6221  160.820   7.2680  168.878   8.8713  126.637   2.8696  129.694   3.4201 -3.057106 4.464501 
1 1 1   20   17   13 o   32.984   4.8072   11.751   3.0591   13.778   4.0027   8.9028   4.7436   36.927   5.4198   29.042   7.9412 7.885044 9.614451 
1 1 1   20   17   14 o   78.000   2.3012   61.053   3.5712   60.895   4.8081   61.248   5.3334   77.902   3.0860   78.098   3.4146 -0.1956406 4.602458 
1 1 1   20   17   15 o   76.688   2.2291   58.930   3.4145   56.808   4.6851   61.335   4.9865   75.222   3.1142   78.155   3.1902 -2.932281 4.458161 
1 1 1   20   17   16 o   87.399   2.2746   75.288   3.8945   70.022   4.9571   83.779   6.2947   83.513   2.9679   91.285   3.4478 -7.772537 4.549249 
1 1 1   20   17   17 o   53.716   3.1227   30.124   3.2210   38.306   4.4567   21.178   4.6605   61.698   3.6117   45.734   5.0953 15.96423 6.245486 
1 1 1   20   17   18 o  131.150   2.6771  170.971   6.3070  178.781   12.032  168.012   7.4060  132.970   4.5244  129.331   2.8632 3.638901 5.354264 
1 1 1   20   17   19 o   29.580   5.2146   9.3047   3.0951   11.560   4.5793   7.4078   4.1995   32.808   7.1761   26.352   7.5677 6.456221 10.42915 
1 1 1   20   17   20 o   62.438   2.4948   39.212   3.1101   36.492   4.2668   42.295   4.5429   60.133   3.5478   64.744   3.5083 -4.611237 4.989504 
1 1 1   20   17   21 o   68.948   2.2792   46.761   3.1027   39.229   4.0391   57.603   4.8462   62.343   3.2394   75.553   3.2072 -13.20952 4.558474 
1 1 1   20   17   22 o   48.606   2.9826   24.381   2.7970   25.354   3.5619   22.816   4.5174   50.017   3.5607   47.195   4.7859 2.822189 5.965235 
1 1 1   20   17   23 o   44.759   3.0310   20.612   2.6522   20.970   3.4280   20.079   4.1861   45.364   3.7784   44.154   4.7403 1.210022 6.061899 
1 1 1   20   17   24 o   41.296   3.1876   17.849   2.5831   19.202   3.4291   16.074   3.9273   43.279   3.9617   39.314   4.9949 3.965309 6.375227 
1 1 1   20   17   25 o   41.011   3.7579   17.717   3.0813   17.191   4.2988   18.272   4.4190   40.383   5.3225   41.639   5.3063 -1.256569 7.515754 
1 1 1   20   17   26 o   22.705   5.0901   5.8122   2.5783   6.0793   3.3353   5.4156   4.0644   23.183   6.7726   22.226   7.6005 0.9563370 10.18012 
1 1 1   20   17   27 o   20.694   5.5529   4.1110   3.1583   5.3245   4.7553   3.1534   4.2246   22.253   8.1608   19.134   7.5328 3.119429 11.10588 
1 1 1   20   17   28 o   19.567   5.0871   3.5538   3.0146   6.6022   3.7733  -1.8256   5.0125   23.599   7.2760   15.536   7.1116 8.062901 10.17424 
1 1 1   20   17   29 o   19.415   5.3838   3.6656   3.0562   4.4422   3.8697   2.3782   4.9823   20.136   7.3639   18.693   7.8558 1.443312 10.76755 
1 1 1   20   17   30 f   18.796   5.4197   3.2686   3.1119   3.5660   3.7734   2.6365   5.5019   18.555   7.1605   19.037   8.1375 -0.4825153 10.83932 
1 1 1   20   18    0 o   52.748   4.9441   30.371   4.4267   32.157   5.3726   26.596   7.8116   55.994   4.8677   49.502   8.6070 0.000000 0.000000 
1 1 1   20   18    1 o   72.536   2.2255   51.233   3.1814   63.243   5.0294   43.222   4.1077   79.417   3.1665   65.656   3.1282 13.76067 4.451082 
1 1 1   20   18    2 o   62.666   3.2685   37.677   3.9595   32.903   4.8953   46.709   6.7336   57.217   4.2778   68.114   4.9429 -10.89730 6.536959 
1 1 1   20   18    3 o  193.063   3.5417  375.206   13.665  378.626   19.763  372.073   18.915  193.882   5.0966  192.244   4.9194 1.637894 7.083473 
1 1 1   20   18    4 o  101.788   2.0802  103.813   4.2333   99.929   5.9239  107.865   6.0517   99.841   2.9667  103.734   2.9169 -3.893066 4.160475 
1 1 1   20   18    5 o   78.386   2.3093   61.455   3.6145   58.630   4.9426   64.702   5.2995   76.458   3.2322   80.315   3.2992 -3.856804 4.618652 
1 1 1   20   18    6 f   38.437   4.3901   15.436   3.2082   19.593   4.5462   11.311   4.5281   44.100   5.1544   32.774   7.1079 11.32611 8.780115 
1 1 1   20   18    7 o  124.959   3.2651   0.0000   0.0000  ?   ?   156.618   8.1600  ?   ?   124.959   3.2651      ?      ? 
1 1 1   20   18    8 o   49.402   4.2542   25.561   3.9033   22.074   6.6676   27.379   4.8145   46.639   7.1482   52.164   4.6147 -5.525711 8.508361 
1 1 1   20   18    9 o   81.327   2.3060   65.859   3.7311   61.780   4.9760   71.098   5.6393   78.480   3.1703   84.175   3.3497 -5.695587 4.612071 
1 1 1   20   18   10 o   86.063   2.8968   72.774   4.9281   87.250   7.6978   62.721   6.4150   93.145   4.1322   78.982   4.0611 14.16359 5.793697 
1 1 1   20   18   11 o   65.061   3.4843   42.939   3.9515   43.202   4.5872   42.184   7.7801   65.587   3.4971   64.536   6.0277 1.050507 6.968692 
1 1 1   20   18   12 o  113.447   2.3136  130.557   5.1778  153.659   7.2737  106.823   7.3724  123.771   2.9384  103.122   3.5746 20.64822 4.627297 
1 1 1   20   18   13 o   60.222   2.9931   36.390   3.4943   36.036   4.4178   36.982   5.7108   59.880   3.6889   60.565   4.7146 -0.6846275 5.986270 
1 1 1   20   18   14 o   26.260   5.4475   7.2869   3.0348   7.9867   3.8815   6.1862   4.8679   27.455   7.0366   25.066   8.3178 2.389353 10.89493 
1 1 1   20   18   15 o   39.698   4.0091   16.828   2.9724   20.356   4.0084   12.517   4.4303   44.915   4.4622   34.482   6.6618 10.43246 8.018179 
1 1 1   20   18   16 o   89.226   2.2028   80.706   3.8946   90.073   5.3928   70.495   5.6307   94.720   2.8467   83.731   3.3623 10.98862 4.405562 
1 1 1   20   18   17 o   48.558   3.2140   24.279   3.0589   26.909   4.0948   20.958   4.6012   51.653   3.9637   45.464   5.0604 6.189121 6.427937 
1 1 1   20   18   18 o  111.975   2.2366  125.257   4.8987  130.954   7.8656  121.647   6.2612  113.965   3.4509  109.985   2.8464 3.980255 4.473291 
1 1 1   20   18   19 o   90.364   2.4320   80.968   4.2542   87.812   7.0765   77.094   5.3235   93.220   3.7956   87.509   3.0417 5.711212 4.864015 
1 1 1   20   18   20 o   76.392   2.2395   58.792   3.4197   56.783   4.7416   60.969   4.9366   75.035   3.1596   77.749   3.1747 -2.714058 4.479038 
1 1 1   20   18   21 o   58.558   2.5605   35.318   2.9480   39.439   3.9890   30.359   4.3761   62.470   3.1927   54.646   4.0040 7.824535 5.121084 
1 1 1   20   18   22 o   80.773   2.0359   65.786   3.2715   64.661   4.3891   67.193   4.9073   80.036   2.7419   81.510   3.0102 -1.474281 4.071820 
1 1 1   20   18   23 o   19.135   5.1942   3.0310   2.8495   4.5562   3.3103  -1.3318   5.5986   20.824   6.8593   17.447   7.8018 3.377619 10.38834 
1 1 1   20   18   24 o   44.992   3.2027   21.104   2.7580   21.399   3.4537   20.585   4.5822   45.672   3.7809   44.312   5.1704 1.360081 6.405321 
1 1 1   20   18   25 o   30.381   4.8879   10.541   2.9209   12.449   4.0906   8.5561   4.1722   33.503   6.3356   27.260   7.4448 6.242271 9.775742 
1 1 1   20   18   26 o   30.111   4.4029   9.6123   2.5922   7.0389   3.3264   13.592   4.1366   24.795   6.5923   35.427   5.8382 -10.63177 8.805853 
1 1 1   20   18   27 o   42.737   3.3387   19.500   2.7831   19.999   3.5976   18.757   4.3920   43.718   4.1146   41.756   5.2591 1.961430 6.677391 
1 1 1   20   18   28 o   21.318   5.1819   5.3912   2.6965   6.2963   3.2227   3.2784   4.9240   23.106   6.6275   19.531   7.9677 3.574482 10.36380 
1 1 1   20   18   29 f   45.040   3.7772   22.509   3.2885   22.887   4.1901   21.901   5.3066   46.128   4.5419   43.953   6.0367 2.174423 7.554481 
1 1 1   20   18   30 o   52.901   3.3935   30.949   3.4863   32.205   4.5042   29.073   5.5059   54.871   4.1044   50.931   5.4053 3.939697 6.787010 
1 1 1   20   19    0 o  117.987   3.0145  142.749   6.9327  156.368   9.1880  124.746   10.564  124.766   3.6892  111.209   4.7685 0.000000 0.000000 
1 1 1   20   19    1 o   70.210   3.4607   45.843   4.1502   42.713   4.6928   57.080   8.8918   65.237   3.5967   75.183   5.9134 -9.946198 6.921318 
1 1 1   20   19    2 o  107.936   2.0373  116.788   4.3973  115.348   6.2430  118.205   6.1948  107.273   2.9099  108.598   2.8522 -1.325432 4.074572 
1 1 1   20   19    3 o  107.413   2.2201  116.077   4.7414  111.804   7.0235  119.655   6.4269  105.573   3.3264  109.254   2.9413 -3.681168 4.440248 
1 1 1   20   19    4 o  105.092   2.3132  112.396   4.7911   95.932   7.0291  126.682   6.5476   97.766   3.5949  112.418   2.9122 -14.65189 4.626449 
1 1 1   20   19    5 o  109.289   2.1554  120.025   4.6994  111.207   6.6872  128.628   6.6055  105.302   3.1752  113.275   2.9157 -7.973480 4.310842 
1 1 1   20   19    6 o  147.443   2.4648  219.973   7.1094  209.088   11.139  227.456   9.2352  144.279   3.8600  150.606   3.0660 -6.326538 4.929557 
1 1 1   20   19    7 o  127.065   2.2572  161.609   5.6676  159.679   7.4398  164.279   8.7490  126.193   2.9478  127.938   3.4192 -1.744759 4.514481 
1 1 1   20   19    8 o  119.243   2.1301  141.745   5.0632  158.211   7.4820  127.834   6.8770  125.597   2.9786  112.890   3.0459 12.70707 4.260205 
1 1 1   20   19    9 o   58.891   2.7637   34.743   3.2482   31.846   4.4567   38.027   4.7442   56.277   3.9596   61.505   3.8568 -5.228134 5.527461 
1 1 1   20   19   10 o   83.102   2.9082   68.195   4.7734   77.553   7.5064   61.843   6.1851   87.780   4.2757   78.424   3.9433 9.355637 5.816485 
1 1 1   20   19   11 o   85.314   2.2855   72.120   3.8586   88.742   5.7962   58.892   5.1709   94.043   3.0817   76.585   3.3759 17.45792 4.570921 
1 1 1   20   19   12 o  110.572   2.5860  122.830   5.7124  124.337   8.2980  121.472   7.8757  111.204   3.7310  109.939   3.5819 1.265236 5.172038 
1 1 1   20   19   13 o   30.814   6.4151   9.9886   4.2214   10.966   6.1337   9.1095   5.8186   32.090   9.1236   29.538   9.0208 2.551889 12.83021 
1 1 1   20   19   14 o   94.660   2.3347   91.207   4.3531   98.696   5.8332   81.796   6.5395   99.149   2.9416   90.170   3.6262 8.979652 4.669343 
1 1 1   20   19   15 o   17.447   4.9654   0.8710   2.8063   3.3905   3.9725  -1.6389   3.9649   20.232   7.4551   14.661   6.5607 5.570305 9.930808 
1 1 1   20   19   16 o   76.232   2.3596   59.035   3.5623   64.853   4.8829   52.415   5.2086   80.326   3.0394   72.138   3.6102 8.187935 4.719281 
1 1 1   20   19   17 o   63.900   2.6708   40.407   3.3473   37.273   4.2676   45.418   5.3962   60.788   3.5102   67.011   4.0263 -6.223038 5.341591 
1 1 1   20   19   18 o   94.889   3.0025   0.0000   0.0000  ?   ?    90.631   5.6981  ?   ?    94.889   3.0025      ?      ? 
1 1 1   20   19   19 o   50.543   2.7625   25.838   2.7549   25.651   3.6071   26.100   4.2678   50.375   3.5803   50.711   4.2080 -0.3362579 5.525017 
1 1 1   20   19   20 o   52.148   3.2525   27.299   3.3395   30.514   5.3080   25.193   4.2963   54.579   4.8627   49.718   4.3207 4.861595 6.504953 
1 1 1   20   19   21 o   52.643   2.6796   27.985   2.8024   26.491   3.7169   29.954   4.2660   51.062   3.6397   54.225   3.9336 -3.162884 5.359138 
1 1 1   20   19   22 o   26.481   4.5378   7.7017   2.3812   6.8807   3.2885   8.6065   3.4526   24.971   6.5163   27.992   6.3169 -3.020891 9.075522 
1 1 1   20   19   23 o   34.267   5.2802   14.199   3.0537   15.188   3.4688   10.794   6.4374   38.299   4.5285   30.235   9.5402 8.064001 10.56043 
1 1 1   20   19   24 o   58.876   2.5482   36.426   2.8882   39.487   3.7213   31.789   4.5801   62.294   2.9869   55.458   4.1293 6.835720 5.096327 
1 1 1   20   19   25 o   29.270   4.8384   9.6839   2.7851   7.8711   3.7297   11.969   4.1873   26.091   7.0004   32.449   6.6808 -6.357796 9.676706 
1 1 1   20   19   26 o   46.983   2.9850   22.837   2.7589   21.702   3.5578   24.548   4.3696   45.692   3.8932   48.274   4.5258 -2.582230 5.969907 
1 1 1   20   19   27 o   29.288   4.6725   9.9156   2.6429   9.2243   3.4502   10.897   4.1115   28.237   6.2740   30.339   6.9257 -2.101809 9.344955 
1 1 1   20   19   28 o   18.403   5.6065   1.6962   3.7674  -0.2521   6.0039   2.9616   4.8386   17.728   7.9972   19.077   7.8597 -1.348999 11.21295 
1 1 1   20   19   29 o   24.917   5.5063   7.1534   3.0763   4.4562   3.8765   11.741   5.0556   19.841   7.3545   29.993   8.1969 -10.15199 11.01262 
1 1 1   20   20    0 o   20.427   8.7777   4.1485   6.7012  -2.3315   12.143   6.9860   8.0356   18.712   12.475   22.143   12.352 0.000000 0.000000 
1 1 1   20   20    1 o   91.896   2.1061   84.079   3.8564   94.377   5.7204   75.501   5.2213   97.021   2.9480   86.772   3.0086 10.24812 4.212205 
1 1 1   20   20    2 o   72.487   2.5154   52.742   3.6464   53.591   5.1857   51.911   5.1283   73.065   3.5487   71.910   3.5658 1.155594 5.030700 
1 1 1   20   20    3 o   85.525   2.2704   73.542   3.8746   68.686   5.5283   78.229   5.4320   82.733   3.3410   88.317   3.0753 -5.583893 4.540897 
1 1 1   20   20    4 o  111.803   2.1554  125.484   4.8120  117.179   6.7949  133.840   6.8155  108.078   3.1435  115.528   2.9497 -7.450348 4.310761 
1 1 1   20   20    5 o   67.084   2.8287   45.164   3.6901   44.905   4.6930   45.582   5.9728   66.874   3.5088   67.294   4.4378 -0.4201126 5.657378 
1 1 1   20   20    6 o   85.076   2.4675   72.900   4.0981   73.697   5.2683   71.678   6.5211   85.707   3.0735   84.445   3.8612 1.261742 4.935048 
1 1 1   20   20    7 o  127.852   2.3541  164.180   6.0167  167.902   8.4509  160.354   8.5683  129.332   3.2671  126.373   3.3901 2.958961 4.708152 
1 1 1   20   20    8 o   82.650   2.4468   66.949   3.9289   62.124   4.9242   75.402   6.5176   78.682   3.1292   86.617   3.7623 -7.935013 4.893545 
1 1 1   20   20    9 o   90.633   2.3667   83.039   4.2149   85.763   5.5234   79.241   6.5218   92.461   2.9869   88.804   3.6720 3.656967 4.733417 
1 1 1   20   20   10 o  109.978   2.7153  116.509   5.4169  133.850   10.385  110.028   6.3489  115.246   4.5056  104.710   3.0317 10.53602 5.430636 
1 1 1   20   20   11 o  111.238   2.3999  125.342   5.2485  118.478   8.0827  130.346   6.9016  108.529   3.7237  113.948   3.0284 -5.418953 4.799734 
1 1 1   20   20   12 o   82.775   2.4394   68.592   4.0089   57.740   5.4878   81.012   5.8704   75.762   3.6217   89.789   3.2690 -14.02759 4.878876 
1 1 1   20   20   13 o   65.783   2.6204   43.911   3.4147   46.959   4.6295   40.274   5.0570   68.343   3.3870   63.224   3.9992 5.118435 5.240742 
1 1 1   20   20   14 o   85.189   2.6606   70.734   4.2161   66.952   5.0406   79.542   7.6925   81.623   3.0878   88.755   4.3336 -7.132225 5.321113 
1 1 1   20   20   15 o   77.080   2.6485   62.572   3.8926   72.668   5.0888   48.332   6.0436   85.024   2.9926   69.137   4.3707 15.88657 5.297020 
1 1 1   20   20   16 o   45.531   3.3567   21.176   3.0124   21.755   3.9717   20.391   4.6224   46.336   4.2857   44.726   5.1674 1.609676 6.713399 
1 1 1   20   20   17 o   51.582   3.0665   27.631   3.0821   32.873   4.2202   21.639   4.5120   57.049   3.6987   46.115   4.8922 10.93473 6.133036 
1 1 1   20   20   18 o   78.362   2.5019   62.936   3.8293   57.534   5.9495   66.757   5.0033   75.348   3.9480   81.375   3.0742 -6.026642 5.003751 
1 1 1   20   20   19 o   95.908   2.4239   91.050   4.4035   99.451   7.7039   86.973   5.3665   98.955   3.8926   92.861   2.8896 6.094711 4.847883 
1 1 1   20   20   20 o   56.057   2.9669   32.157   3.3032   31.452   4.9392   32.729   4.4430   55.425   4.4557   56.689   3.9187 -1.263565 5.933792 
1 1 1   20   20   21 o   27.800   5.5373   8.6655   3.2287   10.106   4.6574   7.3323   4.4798   29.913   7.7310   25.687   7.9297 4.225332 11.07468 
1 1 1   20   20   22 o   49.042   3.7255   27.454   3.0987   30.277   3.6671   20.405   5.7945   54.507   3.3638   43.577   6.6485 10.92992 7.451061 
1 1 1   20   20   23 o   71.769   2.8831   52.289   3.5737   51.417   4.1118   54.983   7.2258   71.127   2.8905   72.411   4.9894 -1.283157 5.766232 
1 1 1   20   20   24 o   51.607   2.9983   27.624   2.8997   27.394   3.5311   28.100   5.0815   51.641   3.4189   51.573   4.9265 0.6879044E-01 5.996615 
1 1 1   20   20   25 o   48.889   2.8722   23.644   2.7309   19.621   3.4112   30.823   4.5570   43.456   3.9249   54.321   4.1945 -10.86568 5.744453 
1 1 1   20   20   26 o   19.509   5.0413   4.0203   2.6182   5.0387   3.4089   2.5554   4.0885   20.993   6.9607   18.025   7.2942 2.967403 10.08250 
1 1 1   20   20   27 o   25.199   4.8736   7.8946   2.6397   9.8108   3.4274   5.1006   4.1385   29.216   6.0680   21.181   7.6282 8.034729 9.747264 
1 1 1   20   20   28 o   44.846   3.7700   22.582   3.2687   23.627   4.2070   20.991   5.1924   46.814   4.4932   42.878   6.0549 3.936569 7.539958 
1 1 1   20   20   29 o   27.850   5.8932   11.340   3.9988   5.4393   6.2961   15.329   5.1770   21.380   8.8989   34.320   7.7283 -12.93928 11.78636 
1 1 1   20   21    0 o   28.833   13.227   0.0000   0.0000  ?   ?    12.432   8.2802  ?   ?    28.833   13.227 0.000000 0.000000 
1 1 1   20   21    1 o   71.702   3.5781   50.779   4.5948   54.358   8.8559   49.461   5.3748   73.257   6.0444   70.147   3.8311 3.110237 7.156218 
1 1 1   20   21    2 o   40.335   4.2991   17.022   3.2976   20.846   4.6148   13.033   4.7138   45.450   5.0767   35.219   6.9394 10.23188 8.598151 
1 1 1   20   21    3 o   50.041   3.1294   25.137   3.1137   21.567   4.2811   29.146   4.5368   46.264   4.6268   53.817   4.2150 -7.552937 6.258874 
1 1 1   20   21    4 o   52.841   3.2656   27.393   3.3989   24.014   4.3678   32.581   5.4119   48.830   4.4725   56.851   4.7597 -8.020454 6.531286 
1 1 1   20   21    5 o   35.831   4.8107   13.144   3.2463   12.067   4.1085   14.933   5.2964   33.976   6.2825   37.686   7.2871 -3.710091 9.621425 
1 1 1   20   21    6 o   73.852   2.5833   53.734   3.7326   50.023   4.7394   59.797   6.0573   70.586   3.3572   77.118   3.9273 -6.531448 5.166653 
1 1 1   20   21    7 o   86.658   2.7047   71.965   4.4925   64.072   5.4949   87.878   7.8022   79.872   3.4398   93.444   4.1748 -13.57269 5.409376 
1 1 1   20   21    8 o   76.536   2.6239   59.214   3.9262   60.484   5.0763   57.323   6.1940   77.609   3.2705   75.462   4.1040 2.146187 5.247746 
1 1 1   20   21    9 o   44.609   3.6816   20.460   3.2260   22.618   4.3351   17.781   4.8294   47.347   4.5780   41.871   5.7669 5.475582 7.363105 
1 1 1   20   21   10 o   48.793   3.5762   23.247   3.3796   20.978   4.2012   27.408   5.6891   45.584   4.6082   52.002   5.4701 -6.418343 7.152456 
1 1 1   20   21   11 o   79.385   2.5855   63.359   3.9933   63.195   5.0866   63.624   6.4468   79.307   3.2069   79.463   4.0565 -0.1558304 5.171037 
1 1 1   20   21   12 o   33.807   4.8933   12.906   3.1918   16.766   4.1832   7.5281   4.9377   40.679   5.1418   26.935   8.3271 13.74369 9.786655 
1 1 1   20   21   13 o   56.171   3.1093   30.515   3.4008   26.218   4.2556   38.107   5.6573   50.964   4.1752   61.379   4.6085 -10.41521 6.218552 
1 1 1   20   21   14 o   49.416   3.2470   24.436   3.1867   22.094   4.2153   27.561   4.8684   46.698   4.5133   52.134   4.6691 -5.435287 6.493906 
1 1 1   20   21   15 o   52.257   3.6543   26.074   3.5348   23.484   4.1779   32.596   6.6312   48.130   4.3402   56.384   5.8804 -8.254044 7.308655 
1 1 1   20   21   16 o   52.612   2.8613   27.912   2.9995   26.860   4.0406   29.203   4.4766   51.531   3.9205   53.693   4.1688 -2.161270 5.722672 
1 1 1   20   21   17 o   93.538   2.2178   88.610   4.0879   70.095   5.6806  108.498   5.8873   83.288   3.4102  103.788   2.8362 -20.49953 4.435509 
1 1 1   20   21   18 o   17.466   5.1363   1.0483   2.9602   1.4617   4.3271   0.6846   4.0584   18.107   7.4417   16.825   7.0814 1.282043 10.27254 
1 1 1   20   21   19 o   40.133   3.5698   16.602   2.8634   16.494   3.9707   16.719   4.1329   40.018   4.9612   40.248   5.1343 -0.2302704 7.139674 
1 1 1   20   21   20 o   37.947   3.5357   14.951   2.6315   14.979   3.4103   14.908   4.1372   38.131   4.4719   37.764   5.4777 0.3667564 7.071304 
1 1 1   20   21   21 o   22.285   4.8402   5.5157   2.4790   7.1263   3.2181   3.1651   3.8878   25.370   6.3509   19.201   7.3059 6.169443 9.680410 
1 1 1   20   21   22 o   26.530   6.5795   8.0138   3.8703   8.6568   4.2372   4.7755   9.5088   27.461   7.5038   25.599   10.810 1.861763 13.15903 
1 1 1   20   21   23 o   23.939   4.6463   7.0802   2.5317   9.5138   3.1092   2.2913   4.3615   29.461   5.4815   18.417   7.5037 11.04384 9.292581 
1 1 1   20   21   24 o   27.509   4.8646   8.1094   2.5714   6.5123   3.1442   11.335   4.4686   23.880   6.4367   31.138   7.2955 -7.258438 9.729110 
1 1 1   20   21   25 o   17.784   5.0053   2.5957   2.7008   3.6700   3.3229   0.5044   4.6361   18.812   6.8293   16.757   7.3195 2.054836 10.01069 
1 1 1   20   21   26 o   29.092   4.7036   9.9939   2.6393   10.161   3.4109   9.7450   4.1668   29.842   5.9254   28.341   7.3065 1.500675 9.407185 
1 1 1   20   21   27 o   26.426   5.6194   8.8970   3.1878   9.7710   4.8510   8.2328   4.2291   27.363   8.2128   25.489   7.6720 1.873375 11.23876 
1 1 1   20   21   28 o   40.627   4.1529   18.926   3.3577   18.378   4.9354   19.397   4.5815   39.783   6.2029   41.471   5.5237 -1.688694 8.305872 
1 1 1   20   22    0 o  130.445   4.0753  163.923   9.6460  153.215   11.325  192.222   18.410  123.289   4.6068  137.601   6.7239 0.000000 0.000000 
1 1 1   20   22    1 o   95.395   2.7927   92.726   5.2069   85.209   8.0921   98.038   6.8022   91.987   4.3985   98.802   3.4423 -6.815392 5.585381 
1 1 1   20   22    2 f  108.465   2.2542  118.081   4.8675  118.062   6.5757  118.104   7.2394  108.474   3.0310  108.455   3.3375 0.1915741E-01 4.508412 
1 1 1   20   22    3 o   95.492   2.4452   90.203   4.5207   86.314   5.6632   97.034   7.5058   92.744   3.0531   98.239   3.8202 -5.494522 4.890323 
1 1 1   20   22    4 o  150.626   2.4886  227.229   7.4844  241.601   10.973  214.725   10.235  155.062   3.5382  146.191   3.5005 8.871643 4.977175 
1 1 1   20   22    5 o  121.323   2.4272  147.892   5.8895  148.294   8.3216  147.489   8.3365  121.490   3.4248  121.157   3.4404 0.3328705 4.854443 
1 1 1   20   22    6 f  119.086   2.3616  142.297   5.6094  140.038   7.6293  144.955   8.2759  118.076   3.2307  120.095   3.4456 -2.018425 4.723236 
1 1 1   20   22    7 o  102.030   2.5161  104.680   5.1286   98.165   7.1925  111.419   7.3150   98.787   3.6404  105.272   3.4743 -6.485275 5.032234 
1 1 1   20   22    8 o   73.464   2.5114   54.280   3.6898   54.511   5.2122   54.049   5.2243   73.622   3.5398   73.306   3.5633 0.3155136 5.022724 
1 1 1   20   22    9 o   31.526   5.2184   10.561   3.2421   9.0547   4.5037   12.181   4.6710   29.162   7.6331   33.890   7.1178 -4.727737 10.43682 
1 1 1   20   22   10 o   38.008   4.4425   14.956   3.3010   15.360   4.5778   14.518   4.7645   38.857   5.8906   37.158   6.6518 1.699348 8.885076 
1 1 1   20   22   11 o   64.282   2.7167   41.610   3.4504   33.438   4.7491   50.746   5.0215   57.564   4.1250   70.999   3.5363 -13.43462 5.433372 
1 1 1   20   22   12 o   42.782   3.8455   17.892   3.2196   15.119   4.0736   22.508   5.2553   38.561   5.2820   47.003   5.5904 -8.442081 7.691019 
1 1 1   20   22   13 o   74.977   2.3491   56.088   3.5016   51.567   4.6518   61.999   5.3191   71.539   3.2512   78.416   3.3916 -6.877007 4.698246 
1 1 1   20   22   14 o  115.935   2.0368  135.043   4.7150  146.313   6.7930  124.566   6.5498  120.612   2.8160  111.259   2.9435 9.353668 4.073602 
1 1 1   20   22   15 o   70.404   2.4974   48.452   3.3935   44.378   4.2031   56.081   5.7513   66.356   3.1671   74.452   3.8625 -8.095787 4.994885 
1 1 1   20   22   16 o   81.885   2.3545   65.404   3.7535   58.195   4.7014   78.077   6.2334   75.938   3.0956   87.833   3.5484 -11.89497 4.708935 
1 1 1   20   22   17 o   70.461   2.8207   53.114   3.6092   57.655   4.3982   43.752   6.3156   75.589   2.9093   65.333   4.8334 10.25602 5.641433 
1 1 1   20   22   18 o   45.954   3.9683   22.491   3.5370   16.947   5.1197   27.553   4.8922   40.145   6.3765   51.763   4.7256 -11.61855 7.936694 
1 1 1   20   22   19 o   65.831   2.4038   44.100   3.1509   44.034   4.2610   44.179   4.6807   65.830   3.2364   65.831   3.5550 -0.5798340E-03 4.807547 
1 1 1   20   22   20 o   42.845   3.1231   18.610   2.6397   16.943   3.4095   21.104   4.1707   40.560   4.2031   45.131   4.6206 -4.570858 6.246280 
1 1 1   20   22   21 o   24.209   5.0603   6.6313   2.5536   6.8683   3.1293   6.1588   4.4180   24.800   6.2955   23.617   7.9241 1.183386 10.12057 
1 1 1   20   22   22 f   31.290   6.0955   11.693   2.8999   11.871   3.0449   9.9564   9.5088   33.684   4.5199   28.897   11.322 4.787081 12.19095 
1 1 1   20   22   23 o   56.824   2.6257   32.460   2.8071   30.734   3.3949   36.192   4.9916   54.789   3.0981   58.860   4.2402 -4.071449 5.251467 
1 1 1   20   22   24 o   22.357   4.9737   5.9947   2.5818   7.3459   3.2016   3.4824   4.3656   25.236   6.3451   19.479   7.6610 5.756798 9.947429 
1 1 1   20   22   25 o   26.447   4.9489   8.1823   2.5975   7.4562   3.2872   9.3894   4.2382   25.182   6.4883   27.712   7.4746 -2.530720 9.897888 
1 1 1   20   22   26 o   51.548   3.1912   28.721   3.0656   29.141   3.7448   27.869   5.3381   52.798   3.5463   50.299   5.3064 2.498993 6.382372 
1 1 1   20   22   27 o   31.415   4.9090   12.219   2.9918   13.160   3.8090   10.703   4.8340   34.237   5.5627   28.593   8.0901 5.643925 9.817973 
1 1 1   20   23    0 o   22.039   7.3468   7.5759   4.2907   10.100   4.9374  -0.2107   8.6722   27.440   9.8595   16.639   10.895 0.000000 0.000000 
1 1 1   20   23    1 o   80.216   2.1795   64.407   3.4790   62.635   4.6639   66.629   5.2236   78.990   2.9522   81.442   3.2070 -2.451469 4.358947 
1 1 1   20   23    2 o   73.841   3.1723   55.223   4.2706   54.500   7.8338   55.529   5.0942   73.359   5.3393   74.323   3.4270 -0.9642868 6.344532 
1 1 1   20   23    3 o   57.735   2.9095   33.459   3.3527   35.687   4.9378   31.552   4.5667   59.509   4.1488   55.962   4.0802 3.546883 5.818972 
1 1 1   20   23    4 o  127.848   2.2625  162.855   5.7140  172.604   8.9064  156.034   7.4492  131.035   3.3985  124.661   2.9878 6.374222 4.525084 
1 1 1   20   23    5 o   85.380   2.4111   73.419   4.1055   71.277   5.9846   75.323   5.6427   84.182   3.5546   86.578   3.2587 -2.395905 4.822238 
1 1 1   20   23    6 o   83.893   2.3366   70.829   3.9146   68.611   5.6343   72.899   5.4429   82.608   3.4103   85.178   3.1950 -2.570694 4.673119 
1 1 1   20   23    7 o   76.378   2.5498   58.751   3.8295   58.960   4.9858   58.452   5.9802   76.587   3.2550   76.168   3.9257 0.4196854 5.099596 
1 1 1   20   23    8 o   57.949   2.7932   33.533   3.2137   31.379   4.2469   36.419   4.9157   55.808   3.8049   60.089   4.0903 -4.281105 5.586415 
1 1 1   20   23    9 o   40.119   4.1158   17.227   3.0881   20.628   4.1523   13.017   4.6194   45.159   4.5973   35.078   6.8282 10.08174 8.231605 
1 1 1   20   23   10 o   21.534   5.4130   3.7635   3.0373   1.5301   4.1174   6.4298   4.4987   18.042   7.3122   25.025   7.9834 -6.982634 10.82604 
1 1 1   20   23   11 o   79.141   2.3721   63.929   3.6991   69.217   4.9634   57.321   5.5478   82.933   2.9924   75.348   3.6815 7.584900 4.744226 
1 1 1   20   23   12 o   27.912   5.2396   8.2736   3.1781   4.1710   4.4924   12.384   4.4965   21.768   7.9369   34.056   6.8424 -12.28820 10.47917 
1 1 1   20   23   13 o   57.437   2.9748   33.689   3.3614   26.545   4.7134   41.084   4.7951   51.115   4.6106   63.759   3.7604 -12.64376 5.949623 
1 1 1   20   23   14 o   62.441   2.5884   40.052   3.1791   44.306   4.2876   34.857   4.7381   66.260   3.2354   58.622   4.0412 7.637592 5.176794 
1 1 1   20   23   15 o   78.451   2.3365   59.480   3.5704   50.691   4.4704   74.959   5.9329   70.841   3.1553   86.062   3.4469 -15.22056 4.672988 
1 1 1   20   23   16 o   16.938   4.8820   1.4232   2.5822   1.5725   3.3890   1.2167   3.9871   16.633   6.6780   17.242   7.1231 -0.6091595 9.763911 
1 1 1   20   23   17 o   30.688   4.2977   10.244   2.5248   10.941   3.2593   9.1984   3.9923   32.529   5.0099   28.846   6.9844 3.683043 8.595407 
1 1 1   20   23   18 o   78.384   2.5710   62.874   4.0151   60.608   5.8750   64.860   5.5000   76.974   3.8162   79.793   3.4464 -2.819031 5.142098 
1 1 1   20   23   19 o   24.007   4.8214   6.6608   2.5129   8.2406   3.1983   4.1124   4.0621   27.378   6.0048   20.636   7.5449 6.741917 9.642832 
1 1 1   20   23   20 o   26.827   5.0014   7.8729   2.5679   7.3659   3.0795   9.0301   4.6522   25.755   6.0706   27.899   7.9502 -2.143837 10.00288 
1 1 1   20   23   21 o   89.201   2.0989   81.160   3.6072   81.123   4.5338   81.223   5.9548   89.412   2.5353   88.990   3.3457 0.4220123 4.197845 
1 1 1   20   23   22 o   40.140   6.2650   20.910   3.1470   21.289   3.3113   17.381   10.116   45.395   3.6473   34.885   11.988 10.51015 12.53009 
1 1 1   20   23   23 o   21.072   4.9385   3.9530   2.2041   2.6105   2.5415   8.0263   4.4269   16.380   5.9700   25.763   7.8684 -9.382370 9.876905 
1 1 1   20   23   24 o   20.100   5.2849   4.0864   2.6370   3.5779   3.1287   5.3340   4.9004   18.389   6.6315   21.812   8.2307 -3.422503 10.56987 
1 1 1   20   23   25 o   22.767   5.5158   3.1246   2.8561   0.2817   3.2291   13.339   6.1209   14.087   6.1312   31.447   9.1708 -17.36042 11.03156 
1 1 1   20   23   26 o   33.087   6.2766   14.889   4.2447   15.554   5.6916   14.055   6.3716   34.540   8.3247   31.633   9.3958 2.906626 12.55320 
1 1 1   20   24    0 o   21.716   8.1155   6.7478   4.2275   6.5761   4.8422   7.2984   8.6699   20.881   10.069   22.551   12.730 0.000000 0.000000 
1 1 1   20   24    1 o   66.946   2.4837   45.089   3.3246   44.999   4.7535   45.174   4.6515   66.876   3.5540   67.016   3.4705 -0.1395569 4.967372 
1 1 1   20   24    2 o   80.231   3.4102   64.390   4.5298   66.404   9.7191   63.831   5.1198   80.771   6.0165   79.692   3.2123 1.079010 6.820307 
1 1 1   20   24    3 f   98.553   2.2158   97.434   4.3495   99.459   6.4800   95.773   5.8678   99.464   3.2575   97.642   3.0047 1.821716 4.431670 
1 1 1   20   24    4 o   22.469   5.3081   4.6917   2.9472   7.0808   4.1015   2.1412   4.2378   25.933   7.4891   19.004   7.5246 6.929535 10.61630 
1 1 1   20   24    5 o   18.143   5.1854   1.5464   2.9287   2.3141   3.9789   0.6387   4.3266   18.795   7.3321   17.492   7.3345 1.302206 10.37085 
1 1 1   20   24    6 o   62.208   2.5928   38.740   3.2124   36.437   4.3095   41.620   4.8190   60.151   3.5823   64.265   3.7493 -4.114399 5.185554 
1 1 1   20   24    7 o  134.682   2.3960  182.618   6.4538  183.985   9.1616  181.272   9.0930  135.182   3.3886  134.182   3.3883 1.000381 4.791998 
1 1 1   20   24    8 o   33.265   4.6156   11.708   2.9445   11.414   3.9383   12.081   4.4339   32.857   6.2192   33.673   6.8218 -0.8156319 9.231274 
1 1 1   20   24    9 o   86.497   2.1964   75.641   3.7837   69.073   5.4210   81.880   5.2835   82.788   3.2740   90.206   2.9286 -7.418365 4.392716 
1 1 1   20   24   10 o   54.940   3.0092   30.052   3.2777   26.160   4.3168   35.350   5.0367   50.814   4.2477   59.066   4.2636 -8.252239 6.018364 
1 1 1   20   24   11 o   49.878   2.8972   24.492   2.8318   21.929   3.5945   28.685   4.5975   46.569   3.8593   53.187   4.3221 -6.617592 5.794350 
1 1 1   20   24   12 o   46.033   3.2477   21.904   2.9214   23.475   3.8364   19.737   4.5071   48.127   3.9857   43.938   5.1289 4.188942 6.495490 
1 1 1   20   24   13 o   41.355   3.4515   17.559   2.8162   17.869   3.7128   17.139   4.3216   41.868   4.4339   40.841   5.2908 1.027588 6.903010 
1 1 1   20   24   14 o   69.034   2.6553   49.307   3.5786   43.114   5.4773   53.920   4.7269   65.046   4.2103   73.021   3.2367 -7.975388 5.310650 
1 1 1   20   24   15 o   35.895   4.8343   14.012   3.3409   14.377   4.6617   13.626   4.7905   36.456   6.6393   35.333   7.0286 1.123081 9.668536 
1 1 1   20   24   16 o   63.857   2.3170   40.319   2.9178   33.051   3.8025   50.726   4.5501   57.027   3.3339   70.687   3.2185 -13.65954 4.633997 
1 1 1   20   24   17 o   47.353   2.8433   21.987   2.6271   16.831   3.3568   30.136   4.2203   40.468   4.1475   54.238   3.8905 -13.77037 5.686691 
1 1 1   20   24   18 o   26.240   4.9804   7.7158   2.7220   5.6921   3.7829   9.8887   3.9198   22.768   7.3265   29.712   6.7484 -6.943544 9.960883 
1 1 1   20   24   19 o   62.016   2.4357   38.744   2.9047   37.185   3.6085   41.614   4.8957   60.449   2.9847   63.583   3.8498 -3.134010 4.871346 
1 1 1   20   24   20 o   25.671   4.9588   7.0666   2.4863   5.9420   3.0065   9.4994   4.4220   22.924   6.3460   28.418   7.6215 -5.494341 9.917631 
1 1 1   20   24   21 o   42.942   4.9381   17.121   3.0999   15.340   3.3543   27.548   8.1148   38.256   4.3841   47.629   8.8499 -9.373131 9.876277 
1 1 1   20   24   22 o   27.514   4.5344   10.306   2.5767   13.043   3.0463   3.4233   4.8301   35.190   4.3284   19.838   7.9693 15.35159 9.068877 
1 1 1   20   24   23 o   17.230   5.0880   0.9302   2.6878  -0.5446   3.1617   4.7742   5.1043   13.201   5.8840   21.259   8.3023 -8.058651 10.17599 
1 1 1   20   24   24 o   21.309   6.5131   3.6829   4.5433   1.6600   10.110   4.1947   5.0857   22.163   10.126   20.455   8.1939 1.708113 13.02629 
1 1 1   20   24   25 o   55.379   3.6375   33.664   4.0206   36.008   5.9193   31.657   5.4782   57.125   5.1810   53.634   5.1070 3.491386 7.274904 
1 1 1   20   25    0 o   93.705   3.3262   92.986   5.8433  104.002   7.4400   75.250   9.4401  101.580   3.6726   85.830   5.5468 0.000000 0.000000 
1 1 1   20   25    1 o   91.130   2.1877   83.569   3.9759   82.909   5.8346   84.141   5.4325   90.774   3.2138   91.487   2.9690 -0.7130356 4.375357 
1 1 1   20   25    2 o   46.664   5.5154   24.310   3.7355   20.882   8.7553   25.073   4.1303   43.518   10.222   49.810   4.1461 -6.292133 11.03084 
1 1 1   20   25    3 o   85.037   2.1743   72.266   3.6801   63.117   5.0018   83.065   5.4340   79.194   3.1580   90.880   2.9897 -11.68655 4.348664 
1 1 1   20   25    4 o   63.200   2.5775   40.300   3.2578   40.880   4.6244   39.729   4.5902   63.653   3.6325   62.747   3.6576 0.9058533 5.154957 
1 1 1   20   25    5 o   69.951   2.4033   49.040   3.3512   44.214   4.5546   54.739   4.9487   66.214   3.4393   73.689   3.3578 -7.475342 4.806633 
1 1 1   20   25    6 o   73.244   2.3769   54.251   3.4703   58.562   4.8670   49.792   4.9495   76.242   3.1918   70.246   3.5230 5.996536 4.753841 
1 1 1   20   25    7 o   52.371   2.8673   27.445   2.9851   23.905   4.0004   31.891   4.4839   48.594   4.1161   56.147   3.9930 -7.553028 5.734645 
1 1 1   20   25    8 o   37.827   3.7859   14.671   2.8500   15.440   3.9123   13.802   4.1601   38.934   5.0243   36.720   5.6646 2.213371 7.571793 
1 1 1   20   25    9 o   59.201   2.7727   34.374   3.2317   28.362   4.1743   43.368   5.1055   52.936   3.9429   65.467   3.8993 -12.53108 5.545326 
1 1 1   20   25   10 o   59.284   2.6253   35.426   3.1044   32.072   4.2525   39.254   4.5423   56.279   3.7780   62.289   3.6462 -6.009991 5.250534 
1 1 1   20   25   11 o   41.016   4.4357   18.464   3.3538   14.668   5.2966   21.004   4.3332   36.713   7.4731   45.320   4.7806 -8.607376 8.871349 
1 1 1   20   25   12 o   33.912   4.1138   11.917   2.7178   10.607   3.6069   13.636   4.1340   31.516   5.9398   36.307   5.6931 -4.790436 8.227568 
1 1 1   20   25   13 f   17.922   4.9149   2.0358   2.6528   3.9691   3.5857  -0.3018   3.9430   20.269   7.1202   15.575   6.7770 4.693386 9.829755 
1 1 1   20   25   14 o   32.031   4.2465   11.270   2.6018   12.954   3.4616   9.0839   3.9444   35.408   4.8882   28.654   6.9453 6.754164 8.493045 
1 1 1   20   25   15 o   38.428   4.1354   16.584   2.8160   18.253   3.4748   13.390   4.8063   42.167   4.1203   34.689   7.1714 7.478104 8.270833 
1 1 1   20   25   16 o   55.071   3.1987   32.388   3.3324   27.776   5.4546   35.135   4.2093   51.500   5.2957   58.641   3.5890 -7.141541 6.397305 
1 1 1   20   25   17 o   22.180   5.0279   5.4415   2.5326   5.9813   3.2937   4.6607   3.9611   23.144   6.7202   21.215   7.4805 1.929226 10.05580 
1 1 1   20   25   18 o   19.917   5.0923   3.9237   2.6098   4.5580   3.8127   3.3645   3.5799   20.881   7.3414   18.952   7.0590 1.929482 10.18462 
1 1 1   20   25   19 o   16.087   4.8879   0.3069   2.5381  -0.4648   2.9714   2.3896   4.8814   13.079   5.7792   19.095   7.8846 -6.016001 9.775785 
1 1 1   20   25   20 o   39.439   3.8598   15.657   2.6908   14.498   3.1014   19.184   5.4116   37.263   4.1615   41.616   6.5018 -4.353050 7.719618 
1 1 1   20   25   21 o   24.896   4.9543   8.5877   2.7428   10.149   2.9477  -1.4848   7.4881   30.846   4.7781   18.945   8.6805 11.90086 9.908660 
1 1 1   20   25   22 o   30.653   4.9053   11.503   2.6672   12.029   3.0797   9.9266   5.3352   33.558   4.5886   27.748   8.6714 5.809940 9.810616 
1 1 1   20   25   23 o   18.161   5.5128   1.8370   3.6014   1.3426   5.1530   2.3090   5.0355   17.804   7.7471   18.518   7.8453 -0.7134876 11.02567 
1 1 1   20   25   24 o   21.799   6.9390   3.1068   6.1593   4.1053   10.251   2.5425   7.7055   22.922   10.389   20.675   9.2015 2.247662 13.87805 
1 1 1   20   26    0 o   18.339   7.2786   4.8512   3.8449   5.8251   4.3181   1.1250   8.4467   19.568   9.5006   17.109   11.030 0.000000 0.000000 
1 1 1   20   26    1 o   61.927   2.5033   38.611   3.0897   39.727   4.5908   37.686   4.1774   62.724   3.6595   61.130   3.4168 1.594551 5.006691 
1 1 1   20   26    2 o   71.034   2.5054   50.780   3.5476   52.566   5.2698   49.300   4.7975   72.153   3.6519   69.915   3.4310 2.237732 5.010751 
1 1 1   20   26    3 o   64.983   3.2025   43.048   3.7287   42.430   7.0308   43.290   4.3982   64.440   5.4553   65.525   3.3561 -1.085556 6.404991 
1 1 1   20   26    4 o   20.068   5.2051   3.2918   2.7879   4.7875   3.9863   1.8598   3.9004   22.124   7.5271   18.013   7.1915 4.111147 10.41026 
1 1 1   20   26    5 o   93.074   2.3660   86.525   4.3607   70.903   5.8855  105.537   6.4930   83.810   3.5113  102.338   3.1723 -18.52811 4.732073 
1 1 1   20   26    6 o   46.601   3.0914   22.021   2.8792   21.061   3.9875   23.067   4.1616   45.540   4.3780   47.661   4.3658 -2.121181 6.182834 
1 1 1   20   26    7 o   56.924   2.6757   31.987   2.9997   25.489   3.9303   41.056   4.6427   50.146   3.9188   63.701   3.6441 -13.55459 5.351301 
1 1 1   20   26    8 o   71.950   2.4608   49.567   3.4129   42.564   4.1979   63.221   5.8615   64.913   3.2334   78.986   3.7104 -14.07310 4.921642 
1 1 1   20   26    9 o   50.759   2.8649   26.278   2.8991   27.712   4.0219   24.727   4.1826   52.246   3.8490   49.272   4.2444 2.974113 5.729770 
1 1 1   20   26   10 o   20.601   5.1252   4.0595   2.6408   4.7846   3.6218   3.2365   3.8588   21.636   7.1747   19.566   7.3207 2.070299 10.25031 
1 1 1   20   26   11 o   35.499   4.4929   13.899   3.0031   11.223   4.6775   15.775   3.9170   31.865   7.4630   39.133   5.0047 -7.268030 8.985708 
1 1 1   20   26   12 o   14.571   4.5256  -0.5351   2.5244  -0.6212   3.4100  -0.4308   3.7548   14.125   6.2228   15.016   6.5728 -0.8902941 9.051259 
1 1 1   20   26   13 f   55.375   2.4029   30.867   2.6449   28.123   3.5117   34.464   4.0206   52.579   3.3395   58.171   3.4558 -5.591415 4.805724 
1 1 1   20   26   14 o   31.397   4.1778   11.077   2.4858   13.320   3.2930   8.1062   3.7902   35.881   4.5887   26.913   6.9829 8.967962 8.355671 
1 1 1   20   26   15 o   45.586   2.9109   21.521   2.6123   21.971   3.4299   20.898   4.0311   46.288   3.7049   44.883   4.4906 1.405342 5.821723 
1 1 1   20   26   16 o   30.866   4.5759   10.771   2.6424   11.402   3.2559   9.5532   4.5227   32.987   4.9351   28.746   7.7071 4.241014 9.151768 
1 1 1   20   26   17 o   56.265   2.4774   27.656   2.5373   21.435   2.9360   46.007   5.0426   45.769   3.2074   66.761   3.7766 -20.99179 4.954801 
1 1 1   20   26   18 o   35.389   3.8313   10.580   2.2062   8.8439   2.4206   19.105   5.3631   29.130   4.1548   41.648   6.4385 -12.51846 7.662689 
1 1 1   20   26   19 o   28.472   4.9720   8.6113   2.5319   7.6226   2.9225   11.586   5.0696   26.054   5.7622   30.891   8.1044 -4.837563 9.944021 
1 1 1   20   26   20 o   44.871   4.8318   20.041   2.8953   18.892   3.0983   27.964   8.1340   42.619   3.6348   47.124   8.9539 -4.504345 9.663547 
1 1 1   20   26   21 o   30.980   6.5130   12.912   4.2735   13.405   5.1999   11.888   7.5009   32.830   7.9849   29.131   10.292 3.699682 13.02595 
1 1 1   20   26   22 o   30.295   5.9859   12.071   3.7751   12.740   5.1680   11.306   5.5276   31.501   8.1450   29.090   8.7741 2.410946 11.97186 
1 1 1   20   26   23 o   17.296   5.3652   1.0953   3.5739   0.5553   5.1185   1.6090   4.9923   16.942   7.5229   17.649   7.6516 -0.7071571 10.73038 
1 1 1   20   27    0 o   34.357   8.7147   13.565   3.9536   12.820   4.1889   19.644   11.964   33.497   7.1146   35.217   15.911 0.000000 0.000000 
1 1 1   20   27    1 o   25.369   4.9848   6.9255   2.6344   5.9732   3.7068   7.8974   3.7446   23.732   7.1906   27.005   6.9055 -3.273306 9.969517 
1 1 1   20   27    2 o   64.269   2.3965   41.769   3.0789   40.732   4.3830   42.779   4.3260   63.468   3.4529   65.069   3.3242 -1.601238 4.792995 
1 1 1   20   27    3 o  103.912   2.8977  104.689   5.3248  120.692   10.637   99.338   6.1509  108.613   4.8967   99.210   3.0999 9.402916 5.795470 
1 1 1   20   27    4 o   69.815   2.3549   49.745   3.2510   41.918   4.6521   57.216   4.5449   64.329   3.6159   75.302   3.0178 -10.97299 4.709767 
1 1 1   20   27    5 o   26.647   4.7537   7.7935   2.5706   5.9298   3.7368   9.4679   3.5419   23.608   7.2330   29.687   6.1704 -6.079563 9.507404 
1 1 1   20   27    6 o   22.079   4.7670   4.6116   2.6108   8.4751   3.6968   0.7672   3.6877   27.925   6.6958   16.234   6.7871 11.69087 9.534058 
1 1 1   20   27    7 o   35.140   3.7938   13.015   2.5641   15.412   3.6218   10.606   3.6306   38.795   4.6679   31.485   5.9818 7.309797 7.587524 
1 1 1   20   27    8 o   83.179   2.8282   58.906   4.0190   49.873   4.4959   94.842   8.9670   70.197   3.2023   96.161   4.6625 -25.96394 5.656306 
1 1 1   20   27    9 o   23.312   5.3412   6.0304   2.9196   7.4828   3.4373   2.2689   5.5317   26.128   6.5776   20.495   8.4171 5.632597 10.68231 
1 1 1   20   27   10 o   25.310   5.4518   6.9096   2.8107   6.8138   3.3042   7.1602   5.3464   24.880   6.5500   25.741   8.7171 -0.8607121 10.90368 
1 1 1   20   27   11 o   18.855   5.0700   2.7710   2.5270   4.1034   4.3618   2.0978   3.1004   21.005   7.7982   16.705   6.4814 4.299889 10.14003 
1 1 1   20   27   12 o   50.932   3.0080   25.722   2.7876   24.400   3.2806   29.157   5.2877   48.945   3.3513   52.918   4.9961 -3.973103 6.015981 
1 1 1   20   27   13 o   18.478   5.0879   2.2606   2.4676   1.4327   2.8947   4.4612   4.7194   15.345   6.1673   21.611   8.0940 -6.265540 10.17584 
1 1 1   20   27   14 o   35.209   4.1233   13.409   2.4703   13.423   2.8816   13.369   4.7980   36.080   3.9934   34.338   7.2152 1.741497 8.246635 
1 1 1   20   27   15 o   28.176   5.1892   9.9694   2.7201   10.902   3.0142   5.8794   6.3135   32.273   4.6699   24.079   9.2684 8.193342 10.37840 
1 1 1   20   27   16 o   25.385   4.8423   7.6337   2.4098   8.1523   2.8454   6.3180   4.5319   27.212   5.4204   23.558   8.0257 3.653267 9.684668 
1 1 1   20   27   17 o   16.859   4.9591   1.7574   2.4256   2.0853   2.7255   0.5082   5.3197   15.822   6.0897   17.896   7.8287 -2.073968 9.918271 
1 1 1   20   27   18 o   16.656   5.1815  -0.4011   3.5613   2.7911   4.0630 -10.9860   7.3986   18.380   7.3393   14.931   7.3162 3.449452 10.36301 
1 1 1   20   27   19 o   21.704   5.8055   5.2008   3.5210   6.4563   4.6062   3.4358   5.4613   23.207   8.0778   20.202   8.3406 3.004782 11.61104 
1 1 1   20   27   20 o   20.860   6.1787   3.6405   4.3670   5.3071   5.2121  -0.2856   7.9997   21.888   8.4219   19.832   9.0431 2.055605 12.35745 
1 1 1   20   27   21 o   27.741   5.4106   9.2616   3.4117   15.660   5.1421   4.2300   4.5600   35.560   7.4677   19.922   7.8315 15.63719 10.82126 
1 1 1   20   27   22 o   17.849   5.4371   1.6088   3.5938  -0.5314   5.0692   3.7715   5.0957   16.029   7.2794   19.668   8.0782 -3.638969 10.87411 
1 1 1   20   28    0 o   17.262   6.4972   4.5533   3.2106   5.9102   3.8476   1.4421   5.8261   19.785   9.0194   14.739   9.3544 0.000000 0.000000 
1 1 1   20   28    1 o   31.799   4.0632   10.689   2.5181   11.936   3.5633   9.4440   3.5591   34.022   5.2367   29.576   6.2140 4.446388 8.126343 
1 1 1   20   28    2 o   43.385   3.0962   19.389   2.6644   17.336   3.8725   21.235   3.6716   41.114   4.7095   45.657   4.0208 -4.543491 6.192435 
1 1 1   20   28    3 o   71.380   2.1746   51.530   3.1025   51.789   4.3171   51.255   4.4616   71.580   3.0156   71.179   3.1340 0.4003525 4.349260 
1 1 1   20   28    4 o   23.251   4.7066   5.7516   2.4250   3.2923   3.4361   8.1918   3.4227   19.067   6.9424   27.436   6.3570 -8.368731 9.413248 
1 1 1   20   28    5 o   20.551   4.8772   4.0387   2.4208   6.0106   3.6275   2.4554   3.2505   23.554   7.1086   17.548   6.6794 6.006613 9.754313 
1 1 1   20   28    6 o   23.331   5.6977   5.6943   3.1075   6.3003   3.6602   4.1298   5.8807   24.007   7.1195   22.655   8.8975 1.351725 11.39531 
1 1 1   20   28    7 o   25.289   4.4984   6.9223   2.2288   7.5494   3.6015   6.5331   2.8373   26.103   6.8228   24.474   5.8645 1.628780 8.996833 
1 1 1   20   28    8 o   36.940   3.4632   13.854   2.3648   21.150   3.6884   8.7622   3.0814   45.406   4.0616   28.474   5.6106 16.93163 6.926473 
1 1 1   20   28    9 o   31.676   4.8592   12.380   2.7670   14.125   3.2460   7.7436   5.2920   37.010   4.3853   26.342   8.6727 10.66850 9.718350 
1 1 1   20   28   10 f   75.322   2.8276   58.339   4.2561   56.548   6.0741   60.066   5.9654   74.136   4.0966   76.509   3.8985 -2.373199 5.655150 
1 1 1   20   28   11 o   43.940   3.4142   19.297   2.7998   17.867   3.3485   22.618   5.1042   41.637   4.0211   46.243   5.5190 -4.606136 6.828479 
1 1 1   20   28   12 o   19.048   5.0626   2.9717   2.2283   2.6250   2.5000   4.3112   4.9144   16.597   5.9336   21.500   8.2044 -4.902538 10.12522 
1 1 1   20   28   13 o   18.098   4.9700   2.0171   2.1671   1.2605   2.4317   4.9371   4.7774   14.163   5.6690   22.034   8.1650 -7.871376 9.940086 
1 1 1   20   28   14 o   25.589   4.9393   7.2537   2.3120   7.0535   2.6294   7.9360   4.8545   25.285   5.3624   25.892   8.2964 -0.6075268 9.878550 
1 1 1   20   28   15 o   32.541   6.5648   13.348   3.9990   13.587   4.4432   12.329   9.1763   34.579   6.6624   30.504   11.314 4.075235 13.12959 
1 1 1   20   28   16 o   26.592   5.8913   8.6682   3.4824   9.2176   4.4879   7.8370   5.5205   27.685   7.7828   25.499   8.8464 2.186129 11.78265 
1 1 1   20   28   17 o   25.359   5.9837   8.0025   3.5699   8.6415   4.6301   7.0657   5.6061   26.460   8.0402   24.258   8.8642 2.201864 11.96740 
1 1 1   20   28   18 o   39.548   4.9798   18.433   3.7169   18.864   4.7480   17.750   5.9734   41.280   5.7510   37.816   8.1314 3.464172 9.959605 
1 1 1   20   28   19 o   36.348   6.2518   16.692   4.1324   16.074   4.8262   18.391   7.9997   36.959   6.7824   35.737   10.504 1.221653 12.50362 
1 1 1   20   28   20 o   18.070   5.4324   1.4671   3.6287   4.8712   5.0571  -2.1458   5.2099   20.893   8.2365   15.247   7.0854 5.646741 10.86477 
1 1 1   20   28   21 o   24.948   6.4334   8.1965   4.0423   6.4240   5.0358   11.408   6.7783   22.362   8.3637   27.534   9.7776 -5.171526 12.86680 
1 1 1   20   29    0 f   17.903   6.5803   5.1156   3.3682   6.6799   3.7779  -0.9461   7.4370   21.306   8.9038   14.501   9.6915 0.000000 0.000000 
1 1 1   20   29    1 o   37.749   3.2868   14.723   2.4795   14.794   3.5825   14.657   3.4352   37.814   4.7370   37.685   4.5578 0.1293144 6.573654 
1 1 1   20   29    2 o   44.002   2.9250   19.680   2.5525   23.626   3.8036   16.446   3.4430   48.024   3.9601   39.981   4.3058 8.042934 5.850014 
1 1 1   20   29    3 o   48.410   2.6925   23.642   2.5673   25.824   4.0624   22.191   3.3126   50.173   4.0484   46.646   3.5508 3.527077 5.384961 
1 1 1   20   29    4 o   38.534   6.2120   16.741   4.6469   13.863   6.0529   20.872   7.2519   34.541   8.7483   42.527   8.8218 -7.986835 12.42406 
1 1 1   20   29    5 o   40.313   4.2365   15.582   3.1122   13.525   3.6222   21.381   6.0831   36.044   5.0247   44.582   6.8224 -8.538124 8.473073 
1 1 1   20   29    6 o   31.562   5.0505   12.155   2.9454   13.747   3.4674   8.0318   5.5816   36.390   4.7642   26.733   8.9068 9.657410 10.10093 
1 1 1   20   29    7 o   44.974   3.4163   19.849   2.7331   18.505   3.1611   23.828   5.4394   42.499   3.7190   47.449   5.7318 -4.950100 6.832651 
1 1 1   20   29    8 o   57.107   3.8635   34.678   4.0365   35.050   4.8483   33.838   7.2868   58.252   4.1614   55.961   6.5106 2.291618 7.726963 
1 1 1   20   29    9 o   60.751   3.1419   38.261   3.8079   37.406   5.1815   39.265   5.6149   60.080   4.3121   61.422   4.5707 -1.341618 6.283799 
1 1 1   20   29   10 o   36.731   4.8010   14.473   3.4070   10.846   4.4409   19.661   5.3118   30.763   7.3151   42.700   6.2198 -11.93767 9.601927 
1 1 1   20   29   11 o   23.631   6.5629   4.4215   4.1909   9.1771   7.8337   2.5148   4.9604   27.859   10.429   19.403   7.9699 8.456648 13.12583 
1 1 1   20   29   12 o   52.751   3.9841   30.883   4.0411   35.772   5.3710   24.504   6.1347   58.341   4.6031   47.160   6.5042 11.18137 7.968242 
1 1 1   20   29   13 o   29.190   5.7005   10.242   3.4442   11.026   4.9057   9.4797   4.8366   30.321   7.9804   28.059   8.1422 2.261625 11.40099 
1 1 1   20   29   14 o   40.469   4.3944   18.110   3.3849   13.482   4.6015   23.567   4.9968   34.128   6.9826   46.810   5.3373 -12.68264 8.788807 
1 1 1   20   29   15 o   30.537   6.7490   10.114   4.0173   7.7440   4.5698   18.174   8.4281   25.202   8.0468   35.872   10.837 -10.66987 13.49801 
1 1 1   20   29   16 o   20.461   5.7580   4.1012   3.5168   4.4412   4.5714   3.6083   5.5045   20.555   7.8927   20.368   8.3858 0.1869431 11.51593 
1 1 1   20   29   17 o   17.829   5.4082   1.1975   3.5997   3.4859   4.7180  -1.9903   5.5684   19.552   7.8671   16.105   7.4231 3.446743 10.81637 
1 1 1   20   29   18 o   15.231   4.9118  -1.0758   3.3199  -0.7913   4.5716  -1.3932   4.8290   15.250   6.9220   15.213   6.9706 0.3716373E-01 9.823612 
1 1 1   20   29   19 o   42.335   6.0028   24.466   4.5700   26.847   5.5344   19.363   8.1020   48.860   5.6635   35.809   10.586 13.05102 12.00562 
1 1 1   20   30    0 o   23.120   9.3340   9.0715   6.6434   8.9397   10.161   9.1699   8.7798   23.093   13.483   23.147   12.912 0.000000 0.000000 
1 1 1   20   30    1 o   25.996   5.8277   6.4810   2.9711   5.1986   3.3753   10.894   6.2612   21.796   6.9112   30.196   9.3853 -8.400665 11.65543 
1 1 1   20   30    2 o   23.362   5.8348   5.7324   3.0789   5.9492   3.4858   4.9635   6.5660   23.107   6.9673   23.617   9.3614 -0.5098839 11.66959 
1 1 1   20   30    3 o   20.510   5.2719   0.6484   2.8513  -2.4897   3.3018   9.8505   5.6542   12.142   5.6418   28.878   8.9073 -16.73653 10.54374 
1 1 1   20   30    4 o   28.707   5.8343   9.1511   3.5929   6.2486   4.7032   13.219   5.5679   23.856   8.1760   33.559   8.3253 -9.702904 11.66860 
1 1 1   20   30    5 f   29.836   5.1303   9.7170   2.6617   9.3849   3.0240   10.859   5.6085   29.435   5.3328   30.237   8.7659 -0.8018703 10.26064 
1 1 1   20   30    6 o   18.065   5.3396   1.5867   3.0988   1.5312   3.8253   1.6928   5.2852   16.959   6.9879   19.171   8.0755 -2.212343 10.67918 
1 1 1   20   30    7 o   28.493   5.5998   9.5862   3.2714   10.042   4.1540   8.8419   5.3082   29.624   7.0943   27.362   8.6661 2.261902 11.19957 
1 1 1   20   30    8 o   25.968   5.9152   8.0540   3.5218   9.1117   4.4432   6.2664   5.7764   27.851   7.7163   24.085   8.9676 3.765760 11.83043 
1 1 1   20   30    9 o   28.261   5.7095   9.3713   3.3612   8.2024   4.4199   10.974   5.1759   26.367   7.8244   30.156   8.3171 -3.789005 11.41907 
1 1 1   20   30   10 o   29.115   5.4861   9.8068   3.2070   8.5047   4.1337   11.775   5.0827   26.902   7.4384   31.327   8.0659 -4.424459 10.97214 
1 1 1   20   30   11 o   20.978   6.6976   1.1162   4.5308   0.5499   11.881   1.2125   4.9012   24.044   10.982   17.913   7.6693 6.131525 13.39518 
1 1 1   20   30   12 o   34.620   5.1649   14.078   3.4645   13.160   4.8831   15.009   4.9161   33.303   7.5102   35.937   7.0924 -2.633442 10.32982 
1 1 1   20   30   13 o   29.562   5.4972   10.563   3.3574   7.8099   4.5879   13.737   4.9264   25.263   8.0624   33.860   7.4748 -8.597185 10.99432 
1 1 1   20   30   14 o   42.274   4.0888   19.848   3.4367   17.738   4.8855   21.915   4.8355   39.781   6.1404   44.767   5.4007 -4.986053 8.177574 
1 1 1   20   30   15 o   22.172   6.3773   4.8230   3.9670   4.6032   4.5246   5.5537   8.2491   20.709   7.8812   23.634   10.028 -2.924328 12.75469 
1 1 1   20   30   16 o   30.611   5.7115   12.127   3.5514   12.955   4.6758   10.999   5.4598   32.475   7.3668   28.748   8.7300 3.727402 11.42292 
1 1 1   20   30   17 o   27.638   5.9242   10.096   3.5430   10.083   4.7185   10.114   5.3646   27.885   8.0262   27.391   8.7158 0.4934158 11.84840 
1 1 1   20   30   18 o   19.402   5.9489   2.9614   4.1181   3.1492   5.0095   2.5700   7.2323   18.819   7.8916   19.985   8.9039 -1.165495 11.89780 
1 1 1   20   31    0 o   20.183   8.6880   5.2185   6.3019   10.231   10.244   2.1665   7.9933   23.779   13.686   16.587   10.706 0.000000 0.000000 
1 1 1   20   31    1 o   20.808   6.0851   3.0011   4.1335   2.1650   6.1926   3.6730   5.5512   20.450   8.6838   21.166   8.5266 -0.7159328 12.17010 
1 1 1   20   31    2 o   24.847   6.6052   6.5436   4.2915   5.8704   5.3019   7.8226   7.3082   23.369   8.6124   26.326   10.017 -2.957718 13.21034 
1 1 1   20   31    3 o   24.960   5.9947   7.1371   3.7479   9.6804   5.0614   4.0497   5.5766   28.403   8.3576   21.517   8.5963 6.885839 11.98939 
1 1 1   20   31    4 o   24.921   7.2612  -1.3215   5.8004   17.189   11.152  -8.1859   6.7913   34.595   12.516   15.248   7.3656 19.34742 14.52237 
1 1 1   20   31    5 f   27.060   7.6110   6.3917   5.6642   14.605   10.756   3.2397   6.6630   32.446   12.206   21.674   9.0954 10.77278 15.22197 
1 1 1   20   31    6 o   24.351   6.0274   6.5422   3.3493   6.2309   3.9185   7.3861   6.4524   23.291   7.4529   25.412   9.4747 -2.121563 12.05471 
1 1 1   20   31    7 o   38.378   5.0361   16.857   3.7403   12.719   5.1880   21.335   5.3973   32.576   8.0085   44.179   6.1085 -11.60218 10.07219 
1 1 1   20   31    8 o   28.263   5.6206   9.7481   3.4999   13.022   4.7881   5.9920   5.1287   33.319   7.3809   23.207   8.4785 10.11266 11.24112 
1 1 1   20   31    9 o   34.976   5.0794   14.273   3.4885   16.162   4.8305   12.215   5.0434   38.185   6.3251   31.766   7.9495 6.418983 10.15882 
1 1 1   20   31   10 o   25.769   5.5203   7.7278   3.4419   12.459   4.8860   3.0671   4.8493   32.102   7.6980   19.436   7.9143 12.66649 11.04063 
1 1 1   20   31   11 f   21.131   6.3758   3.6606   4.3218  -4.7467   11.210   5.1284   4.6839   20.730   9.8783   21.532   8.0636 -0.8015118 12.75156 
1 1 1   20   31   12 o   20.929   5.3484   4.2812   3.2608   8.1736   4.4294  -0.3243   4.8181   25.674   7.8767   16.184   7.2374 9.489428 10.69685 
1 1 1   20   31   13 o   33.794   5.0897   13.694   3.3323   14.170   4.6184   13.177   4.8128   34.648   6.9094   32.940   7.4752 1.708744 10.17935 
1 1 1   20   31   14 o   23.418   5.7663   6.9743   3.4287   8.4605   4.3776   4.6159   5.5146   25.828   7.8119   21.009   8.4838 4.818804 11.53263 
1 1 1   20   31   15 o   20.870   6.2313   4.0874   4.0917   4.1529   4.7306   3.8930   8.1531   19.933   7.9318   21.808   9.6127 -1.874973 12.46264 
1 1 1   20   31   16 o   23.332   6.5723   7.1085   4.5513   5.6498   8.1586   7.7676   5.4839   22.611   9.7919   24.054   8.7692 -1.442747 13.14456 
1 1 1   20   32    0 o   23.881   14.267   0.0000   0.0000  ?   ?    10.749   11.811  ?   ?    23.881   14.267 0.000000 0.000000 
1 1 1   20   32    1 o   23.131   6.5215   1.8998   4.4254   12.404   8.3555  -2.1958   5.2173   30.491   10.853   15.770   7.2341 14.72120 13.04299 
1 1 1   20   32    2 o   17.428   5.6937  -2.2678   4.4817  -5.3829   8.0812  -0.8842   5.3858   17.967   8.4813   16.889   7.5988 1.078791 11.38745 
1 1 1   20   32    3 o   15.551   5.3921  -8.2639   4.8606 -17.1312   10.532  -5.8640   5.4790   16.951   8.3848   14.150   6.7820 2.800256 10.78426 
1 1 1   20   32    4 o   24.113   6.8931   6.0848   5.0256  -0.7872   11.216   7.8111   5.6215   22.783   10.514   25.443   8.9173 -2.660467 13.78619 
1 1 1   20   32    5 f   23.317   8.7028   0.0000   0.0000  ?   ?    6.1222   5.4469  ?   ?    23.317   8.7028      ?      ? 
1 1 1   20   32    6 o   18.907   8.0323   0.0000   0.0000  ?   ?    2.0172   5.3028  ?   ?    18.907   8.0323      ?      ? 
1 1 1   20   32    7 o   22.286   6.6372   4.4866   4.8618  -5.2487   11.811   6.4728   5.3348   21.107   10.078   23.465   8.6399 -2.358976 13.27436 
1 1 1   20   32    8 o   30.654   7.2912   12.879   4.8004   12.501   11.466   12.959   5.2860   29.150   12.063   32.159   8.1935 -3.008757 14.58244 
1 1 1   20   32    9 o   16.643   5.4506  -2.1337   4.2517  -8.3458   8.0368   0.2805   5.0102   16.361   7.9224   16.925   7.4880 -0.5631180 10.90112 
1 1 1   20   32   10 o   16.615   5.6076  -5.0901   4.7402  -2.3192   8.3169  -6.4233   5.7690   19.105   8.9071   14.124   6.8151 4.981662 11.21519 
1 1 1   20   32   11 o   32.547   6.8375   14.912   4.7364   13.569   8.3618   15.547   5.7473   30.156   10.845   34.939   8.3304 -4.783348 13.67490 
1 1 1   20   32   12 o   17.268   5.5176   0.8953   3.1131  -0.6114   8.2745   1.1437   3.3600   19.400   8.9824   15.136   6.4103 4.264194 11.03521 
1 1 1   20   32   13 o   25.801   6.5141   7.7236   3.4366   12.149   8.6278   6.8891   3.7466   28.043   10.826   23.560   7.2475 4.482969 13.02817 
1 1 1   20   32   14 o   28.215   6.6878   9.2415   3.5726   17.180   8.7972   7.6735   3.9095   31.915   11.158   24.516   7.3759 7.398594 13.37564 
1 1 1   20   33    0 o   24.195   9.3144   6.9721   7.9263  -6.5353   10.877   22.266   11.574   14.324   10.125   34.066   15.637 0.000000 0.000000 
1 1 1   20   33    1 o   27.203   7.3929   9.9339   5.6608   9.2296   8.1017   10.606   7.9127   26.569   10.441   27.838   10.470 -1.268326 14.78579 
1 1 1   20   33    2 o   32.338   7.3027   14.349   5.6536   21.051   8.3026   8.5545   7.7200   38.764   10.465   25.912   10.189 12.85219 14.60540 
1 1 1   20   33    3 o   24.920   7.0347   7.4466   5.2924   6.3314   7.2884   8.6905   7.6976   23.837   9.7041   26.003   10.187 -2.166124 14.06943 
1 1 1   20   33    4 o   21.531   6.9578   1.1085   6.2154   0.2359   11.760   1.4468   7.3216   22.824   10.622   20.238   8.9903 2.586802 13.91567 
1 1 1   20   33    5 o   27.598   7.7334   10.517   6.2437   7.8910   12.092   11.471   7.2907   26.434   11.672   28.762   10.148 -2.327845 15.46675 
1 1 1   20   33    6 o   26.550   7.1167   9.3413   5.4140   5.5937   8.5383   11.861   7.0014   23.794   10.153   29.307   9.9755 -5.513090 14.23344 
1 1 1   20   33    7 o   15.264   5.1469  -1.8339   3.0616  -5.9165   8.5243  -1.2292   3.2805   17.729   8.4879   12.799   5.8239 4.930165 10.29383 
1 1 1   20   33    8 o   28.076   6.4581   9.5981   3.4620   12.667   8.5932   9.0034   3.7826   28.912   10.903   27.241   6.9255 1.670797 12.91616 
1 1 1   20   33    9 o   26.637   6.3882   9.4724   3.6857   9.1665   8.6054   9.5411   4.0788   25.603   10.504   27.671   7.2740 -2.068457 12.77644 
1 1 1   20   33   10 o   17.445   5.3425   1.7575   3.2646  -7.6057   8.4830   3.3854   3.5370   16.747   8.1161   18.143   6.9496 -1.396454 10.68496 
1 1 1   20   33   11 o   18.892   5.9133   1.8307   4.3575  -2.6455   8.4135   3.4715   5.0939   18.426   8.6849   19.358   8.0274 -0.9316845 11.82658 
1 1 1   20   33   12 o   21.162   6.2740   3.3031   3.4707   11.362   8.4232   1.6550   3.8091   26.297   10.540   16.028   6.8083 10.26923 12.54810 
1 1 1   20   34    0 o   29.127   10.685   18.315   8.1953   22.100   11.638   14.593   11.542   32.801   15.633   25.452   14.571 0.000000 0.000000 
1 1 1   20   34    1 o   21.648   6.6698   3.8602   5.4111   3.4724   7.4737   4.2875   7.8448   21.265   9.2909   22.031   9.5720 -0.7662392 13.33959 
1 1 1   20   34    2 o   28.718   7.9470   12.893   6.4678   13.109   11.785   12.799   7.7370   28.245   11.986   29.190   10.438 -0.9444275 15.89406 
1 1 1   20   34    3 o   28.003   7.4665   12.268   6.3550   3.8764   11.421   16.031   7.6484   23.350   10.708   32.656   10.409 -9.306107 14.93306 
1 1 1   20   34    4 o   38.547   7.3652   21.884   5.7957   22.090   8.7369   21.722   7.7452   37.950   10.921   39.144   9.8851 -1.193871 14.73049 
1 1 1   20   34    5 o   23.659   6.5874   5.5130   5.4588  -4.7957   8.4218   12.982   7.1686   17.705   8.4669   29.613   10.094 -11.90827 13.17478 
1 1 1   20   34    6 o   25.988   7.1437   9.5071   5.6120   5.1802   8.6289   12.679   7.3881   22.845   9.9823   29.131   10.222 -6.285345 14.28736 
1 1 1   20   34    7 o   25.149   7.1954   8.8355   5.6402   7.7471   8.6967   9.6255   7.4098   24.413   10.325   25.885   10.025 -1.472124 14.39086 
1 1 1   20   34    8 o   21.524   6.6560   2.6268   5.6017   10.347   8.6699  -2.9054   7.3392   25.893   10.569   17.154   8.0931 8.738316 13.31206 
1 1 1   20   35    0 o   18.357   12.176   0.0000   0.0000  ?   ?    5.0262   11.293  ?   ?    18.357   12.176 0.000000 0.000000 
1 1 1   20   35    1 o   29.926   7.9898   14.660   6.0136   20.181   11.875   12.756   6.9740   31.188   12.509   28.663   9.9431 2.524288 15.97952 
1 1 1   20   35    2 o   25.749   7.2155   10.413   5.5560   9.5864   8.0680   11.158   7.6624   25.021   10.202   26.478   10.207 -1.457632 14.43094 
1 1 1   20   35    3 o   20.291   6.4894   2.8323   5.6062   3.8229   8.3523   2.0200   7.5631   21.013   9.4584   19.568   8.8877 1.445856 12.97889 
1 1 1   21    0    0 -  141.112   6.1198   0.0000   0.0000  ?   ?   200.471   17.202  ?   ?   141.112   6.1198 0.000000 0.000000 
1 1 1   21    0    1 o   83.377   5.0394   71.494   8.2271   80.700   11.670   62.399   11.600   88.984   6.6307   77.770   7.5904 0.000000 0.000000 
1 1 1   21    0    2 o  152.557   4.2913  234.376   13.046  235.066   18.282  233.659   18.621  152.798   6.0026  152.315   6.1343 0.000000 0.000000 
1 1 1   21    0    3 o   98.360   4.4329   98.379   8.6259  104.232   12.073   92.274   12.329  101.453   5.9936   95.268   6.5329 0.000000 0.000000 
1 1 1   21    0    4 o  180.951   3.9842  325.955   13.454  337.828   23.865  320.423   16.290  183.196   6.5316  178.706   4.5644 0.000000 0.000000 
1 1 1   21    0    5 o  139.743   3.6179  193.309   9.3391  204.628   16.939  188.366   11.194  142.501   5.9662  136.984   4.0940 0.000000 0.000000 
1 1 1   21    0    6 o   88.889   3.0540   79.537   5.3953   77.079   7.4091   82.313   7.8721   87.429   4.2587   90.348   4.3785 0.000000 0.000000 
1 1 1   21    0    7 o   41.839   7.2767   21.094   5.1437   23.378   6.6159   17.604   8.1787   46.897   7.5346   36.781   12.451 0.000000 0.000000 
1 1 1   21    0    8 o  244.738   4.8554  601.475   22.423  599.304   27.521  605.762   38.675  244.316   5.6390  245.159   7.9057 0.000000 0.000000 
1 1 1   21    0    9 o  236.653   3.8894  562.322   18.386  559.877   25.899  564.807   26.107  236.135   5.4905  237.171   5.5104 0.000000 0.000000 
1 1 1   21    0   10 o  175.620   3.1738  309.584   11.131  307.501   15.781  311.646   15.702  175.027   4.5148  176.213   4.4618 0.000000 0.000000 
1 1 1   21    0   11 o   38.130   6.5512   16.550   4.2923   20.494   6.6981   13.801   5.5911   42.663   8.9060   33.597   9.6101 0.000000 0.000000 
1 1 1   21    0   12 o  217.296   4.4766  478.135   18.302  466.104   31.474  484.282   22.496  214.978   7.3391  219.613   5.1280 0.000000 0.000000 
1 1 1   21    0   13 o   48.111   4.7810   25.130   4.1518   21.359   6.3855   27.891   5.4646   44.299   7.9150   51.922   5.3650 0.000000 0.000000 
1 1 1   21    0   14 o  221.516   3.6937  492.889   16.341  495.826   23.378  490.083   22.850  222.153   5.2683  220.878   5.1788 0.000000 0.000000 
1 1 1   21    0   15 o  169.156   3.1096  286.963   10.491  295.416   15.308  279.478   14.405  171.493   4.4698  166.818   4.3242 0.000000 0.000000 
1 1 1   21    0   16 o   68.374   3.5790   46.985   4.7998   55.906   7.2706   40.094   6.3901   74.166   4.9464   62.583   5.1739 0.000000 0.000000 
1 1 1   21    0   17 o  121.105   2.7872  147.195   6.6943  149.692   10.073  145.221   8.9586  121.993   4.1392  120.217   3.7339 0.000000 0.000000 
1 1 1   21    0   18 o  142.007   2.9279  202.882   8.2851  198.394   12.003  206.967   11.450  140.477   4.2809  143.536   3.9955 0.000000 0.000000 
1 1 1   21    0   19 o   28.128   6.8446   11.668   4.1123   4.9209   6.8292   15.506   5.1508   19.297   11.148   36.959   7.9444 0.000000 0.000000 
1 1 1   21    0   20 o  117.888   3.4306  139.943   7.4297  141.065   13.422  139.447   8.9210  118.021   5.7150  117.755   3.7966 0.000000 0.000000 
1 1 1   21    0   21 o   31.570   7.7585   12.655   4.2023   14.733   7.4093   11.670   5.1023   32.859   12.187   30.280   9.6054 0.000000 0.000000 
1 1 1   21    0   22 o   76.571   4.8741   61.637   5.5070   59.099   13.032   62.189   6.0761   74.699   8.9370   78.442   3.8934 0.000000 0.000000 
1 1 1   21    0   23 o  114.787   2.8620  131.874   6.4505  137.721   10.143  127.904   8.3585  116.849   4.3535  112.726   3.7163 0.000000 0.000000 
1 1 1   21    0   24 o   72.060   3.2651   53.154   4.5368   51.636   7.2522   54.130   5.8153   71.039   5.1588   73.081   4.0039 0.000000 0.000000 
1 1 1   21    0   25 o   15.665   6.9644   0.8113   4.7650   4.5716   6.4056  -3.8476   7.1300   18.422   10.728   12.907   8.8841 0.000000 0.000000 
1 1 1   21    0   26 o   21.405   7.1640   7.1597   3.6563   4.5202   6.3121   8.4925   4.4854   18.248   10.639   24.561   9.5975 0.000000 0.000000 
1 1 1   21    0   27 o  105.764   2.7313  113.269   5.6500  112.835   8.8879  113.563   7.3192  105.470   4.2282  106.059   3.4586 0.000000 0.000000 
1 1 1   21    0   28 o   15.992   6.8419   3.0229   3.5077   3.6034   7.0724   2.8335   4.0396   17.497   10.738   14.487   8.4820 0.000000 0.000000 
1 1 1   21    0   29 o   16.766   7.4069   3.2349   3.7418   0.1776   11.191   3.6197   3.9703   18.042   12.015   15.489   8.6654 0.000000 0.000000 
1 1 1   21    0   30 o   22.630   7.5274   8.4294   3.7836   4.3554   9.7710   9.1480   4.1037   19.311   12.189   25.950   8.8366 0.000000 0.000000 
1 1 1   21    0   31 o   17.577   7.7221   4.0780   5.1307   2.5917   9.3489   4.7186   6.1376   17.617   11.444   17.536   10.371 0.000000 0.000000 
1 1 1   21    0   32 f   27.405   14.198   14.644   9.9372   14.644   9.9372  ?   ?    27.405   14.198  ?   ?  0.000000 0.000000 
1 1 1   21    0   33 o   34.478   15.585   22.624   11.478   22.624   11.478  ?   ?    34.478   15.585  ?   ?  0.000000 0.000000 
1 1 1   21    0   34 o   13.090   9.3672  -8.0061   10.142  -8.0061   10.142  ?   ?    13.090   9.3672  ?   ?  0.000000 0.000000 
1 1 1   21    1    0 o   91.238   3.0106   84.050   5.3543   84.750   6.9242   83.009   8.4443   91.787   3.7858   90.689   4.6821 0.000000 0.000000 
1 1 1   21    1    1 o  253.457   3.5820  636.185   16.810  666.109   30.469  623.090   20.156  257.543   5.9153  249.370   4.0413 8.173157 7.164045 
1 1 1   21    1    2 o  280.584   3.8841  788.363   20.460  795.588   35.813  784.862   24.928  281.358   6.3643  279.811   4.4544 1.546844 7.768294 
1 1 1   21    1    3 o   98.107   2.5284   97.570   4.7366   92.390   7.8754  100.506   5.9288   96.017   4.1010  100.197   2.9586 -4.180206 5.056828 
1 1 1   21    1    4 o  102.540   2.3742  105.225   4.8671  101.686   6.7817  108.983   6.9893  100.764   3.3652  104.317   3.3500 -3.553772 4.748357 
1 1 1   21    1    5 o  130.037   2.2186  168.083   5.6896  162.239   7.3941  176.566   8.9085  127.299   2.9042  132.775   3.3548 -5.475883 4.437227 
1 1 1   21    1    6 o   97.522   2.2968   94.295   4.4449   88.108   5.8615  102.668   6.8186   93.800   3.1245  101.243   3.3674 -7.442871 4.593670 
1 1 1   21    1    7 o  131.635   2.3618  173.629   6.2147  170.951   8.8880  176.190   8.6930  130.638   3.4018  132.632   3.2771 -1.994568 4.723502 
1 1 1   21    1    8 o  285.022   3.2063  814.300   18.267  796.702   25.325  833.385   26.374  281.823   4.4931  288.221   4.5752 -6.398468 6.412574 
1 1 1   21    1    9 o  188.777   2.3378  356.870   8.8243  362.796   12.659  351.268   12.308  190.299   3.3260  187.255   3.2863 3.043945 4.675692 
1 1 1   21    1   10 o  201.939   2.4448  408.652   9.8739  409.877   13.946  407.421   13.981  202.243   3.4479  201.634   3.4670 0.6093292 4.889604 
1 1 1   21    1   11 o  228.572   2.8691  524.528   13.007  528.109   17.349  519.932   19.656  229.509   3.7796  227.635   4.3175 1.873703 5.738200 
1 1 1   21    1   12 o  123.738   2.1444  154.177   5.2791  140.202   7.6102  167.139   7.3293  118.291   3.2167  129.184   2.8368 -10.89260 4.288875 
1 1 1   21    1   13 o  120.259   2.1639  145.441   5.1519  148.956   6.8637  140.904   7.7971  121.948   2.8142  118.571   3.2879 3.377220 4.327846 
1 1 1   21    1   14 o  140.174   2.0328  196.780   5.6972  194.593   7.9404  199.100   8.1792  139.374   2.8486  140.974   2.9009 -1.600052 4.065692 
1 1 1   21    1   15 o  154.685   2.2476  239.658   6.8879  238.352   9.1232  241.390   10.504  154.221   2.9579  155.149   3.3851 -0.9283752 4.495296 
1 1 1   21    1   16 o  125.313   2.3425  157.866   5.8556  165.272   8.1254  149.864   8.4460  128.393   3.1643  122.232   3.4549 6.161163 4.684984 
1 1 1   21    1   17 o  112.498   2.4998  127.020   5.2152  126.954   9.3199  127.049   6.2926  112.403   4.1457  112.593   2.7944 -0.1896362 4.999577 
1 1 1   21    1   18 o  141.118   2.0486  199.445   5.7786  194.783   8.0101  204.506   8.3446  139.402   2.8730  142.834   2.9211 -3.431381 4.097178 
1 1 1   21    1   19 o   95.823   2.0287   91.683   3.8799   84.964   5.3019   99.429   5.6929   92.057   2.8797   99.588   2.8582 -7.530380 4.057340 
1 1 1   21    1   20 o  143.429   2.0717  205.829   5.9316  198.453   8.0926  214.392   8.7194  140.667   2.8765  146.191   2.9822 -5.523651 4.143429 
1 1 1   21    1   21 o   94.292   2.1580   89.525   4.0525   98.109   5.6969   80.732   5.7658   98.901   2.8801   89.682   3.2146 9.218750 4.316087 
1 1 1   21    1   22 o   30.114   5.1972   9.6296   3.2585   5.2567   4.5756   14.130   4.6416   23.519   8.0639   36.709   6.5587 -13.18970 10.39434 
1 1 1   21    1   23 o   86.245   2.0768   74.725   3.5805   76.238   5.0220   73.160   5.1064   87.140   2.8816   85.350   2.9914 1.790329 4.153548 
1 1 1   21    1   24 o   51.819   2.7994   27.070   2.8924   24.295   4.0215   30.043   4.1632   49.054   4.0991   54.584   3.8136 -5.529892 5.598763 
1 1 1   21    1   25 o  112.404   2.6923  128.693   5.9195  132.917   7.6878  122.542   9.2772  114.821   3.3478  109.987   4.2174 4.833908 5.384626 
1 1 1   21    1   26 o   51.631   2.9005   27.040   2.9846   27.049   4.4083   27.032   4.0555   51.609   4.2708   51.654   3.9256 -0.4478836E-01 5.800904 
1 1 1   21    1   27 o  119.887   1.9135  144.827   4.5869  146.422   6.5764  143.315   6.4009  120.522   2.7283  119.252   2.6838 1.270256 3.827017 
1 1 1   21    1   28 o   34.139   3.8423   12.437   2.5094   9.7215   3.5370   15.189   3.5608   29.896   6.1266   38.381   4.6387 -8.485397 7.684570 
1 1 1   21    1   29 o   37.078   3.8777   14.764   2.7672   16.996   3.8580   12.400   3.9712   40.444   4.7695   33.711   6.1153 6.733467 7.755331 
1 1 1   21    1   30 o   49.198   2.9567   25.059   2.9082   24.927   4.0536   25.200   4.1748   49.085   4.1291   49.311   4.2331 -0.2254791 5.913486 
1 1 1   21    1   31 o   27.893   6.0553   9.3803   3.8515   12.439   5.4203   6.2607   5.4739   32.017   8.3708   23.769   8.7519 8.248613 12.11058 
1 1 1   21    1   32 o   23.670   6.3564   6.5156   4.5131   9.1877   5.0342  -4.4251   10.187   27.138   8.4117   20.202   9.5319 6.936228 12.71278 
1 1 1   21    1   33 o   26.340   8.0355   8.2021   7.7160   10.391   11.191   6.2181   10.653   27.617   11.698   25.062   11.020 2.554708 16.07104 
1 1 1   21    1   34 o   29.107   12.021   0.0000   0.0000  ?   ?    14.624   11.350  ?   ?    29.107   12.021      ?      ? 
1 1 1   21    2    0 o  137.864   3.6210  189.602   9.2039  187.122   11.048  195.228   16.639  136.544   4.0535  139.184   6.0013 0.000000 0.000000 
1 1 1   21    2    1 o  195.805   2.4127  383.561   9.4426  373.288   13.074  394.763   13.652  193.070   3.3859  198.541   3.4381 -5.471420 4.825436 
1 1 1   21    2    2 o  326.652   3.9175  1070.26   25.292  1076.86   38.916  1065.43   33.278  327.429   5.9427  325.874   5.1060 1.554626 7.834967 
1 1 1   21    2    3 o  185.000   2.5192  343.633   9.2301  336.724   13.994  348.954   12.280  183.327   3.8166  186.672   3.2892 -3.345169 5.038400 
1 1 1   21    2    4 o  223.521   3.2214  504.871   13.671  488.583   23.145  513.598   16.942  220.630   5.2453  226.413   3.7413 -5.783569 6.442869 
1 1 1   21    2    5 o  154.848   2.2817  239.636   6.9893  243.427   10.743  236.853   9.2035  155.892   3.4456  153.804   2.9920 2.087845 4.563323 
1 1 1   21    2    6 o  121.932   2.0202  148.583   4.9205  153.994   7.1804  143.792   6.7562  124.020   2.8949  119.845   2.8187 4.174751 4.040475 
1 1 1   21    2    7 o   61.443   2.9597   37.923   3.6038   38.413   4.8004   37.291   5.4552   61.909   3.8769   60.977   4.4732 0.9325905 5.919463 
1 1 1   21    2    8 o  127.995   2.1766  162.724   5.5061  155.830   7.1868  172.523   8.5674  124.752   2.8804  131.239   3.2640 -6.487839 4.353257 
1 1 1   21    2    9 o  123.842   1.9808  153.489   4.9012  155.283   7.1118  151.866   6.7641  124.528   2.8555  123.157   2.7461 1.371559 3.961699 
1 1 1   21    2   10 o  111.774   2.0207  125.054   4.5162  128.160   6.4721  122.107   6.3049  113.126   2.8606  110.423   2.8549 2.703323 4.041423 
1 1 1   21    2   11 o  168.367   2.3778  284.740   7.9348  278.771   11.987  289.394   10.586  166.768   3.5940  169.966   3.1141 -3.197662 4.755503 
1 1 1   21    2   12 o  155.375   2.2732  242.159   7.0097  239.689   10.562  244.103   9.3711  154.647   3.4148  156.104   3.0016 -1.456772 4.546453 
1 1 1   21    2   13 o  264.285   3.2471  700.623   16.946  695.919   22.230  707.149   26.181  263.316   4.2212  265.253   4.9351 -1.936737 6.494153 
1 1 1   21    2   14 o  230.628   2.8877  534.592   13.222  540.338   17.714  527.362   19.869  232.083   3.8162  229.174   4.3349 2.909119 5.775386 
1 1 1   21    2   15 o   39.026   4.1035   15.891   3.0525   18.746   4.2004   12.694   4.4437   43.171   4.8649   34.882   6.6096 8.288677 8.206941 
1 1 1   21    2   16 o  114.664   2.2105  131.945   4.9727  132.515   6.4428  131.106   7.8208  114.999   2.8012  114.329   3.4203 0.6700668 4.421036 
1 1 1   21    2   17 o   93.940   2.6199   87.239   4.5097   91.952   8.3399   85.291   5.3611   95.636   4.3602   92.244   2.9059 3.392731 5.239811 
1 1 1   21    2   18 o  144.675   2.2792  211.281   6.5255  199.406   9.8102  220.704   8.7391  140.970   3.4795  148.379   2.9449 -7.409164 4.558444 
1 1 1   21    2   19 o  157.766   2.2507  249.942   7.0672  247.085   10.492  252.316   9.5619  156.914   3.3432  158.618   3.0141 -1.704239 4.501305 
1 1 1   21    2   20 o  109.354   2.0083  119.818   4.3899  125.451   6.3071  114.526   6.1139  111.847   2.8195  106.861   2.8607 4.985741 4.016614 
1 1 1   21    2   21 o   41.075   3.6617   16.791   2.9798   13.966   3.9756   20.413   4.5012   37.177   5.3469   44.973   5.0043 -7.796986 7.323421 
1 1 1   21    2   22 o   91.470   2.3855   84.209   4.3573   88.832   6.1274   79.480   6.1973   94.029   3.2583   88.911   3.4851 5.117630 4.771002 
1 1 1   21    2   23 o   64.134   2.4459   41.321   3.1332   38.452   4.3560   44.396   4.5101   61.823   3.5229   66.444   3.3939 -4.620777 4.891808 
1 1 1   21    2   24 o  129.156   2.1391  164.406   5.3830  154.024   6.7885  181.990   8.8348  123.833   2.7410  134.478   3.2848 -10.64493 4.278234 
1 1 1   21    2   25 o   71.666   2.8416   51.886   4.0665   50.631   5.5712   53.316   5.9493   70.757   3.9369   72.575   4.0987 -1.817787 5.683173 
1 1 1   21    2   26 o   64.010   2.3240   41.414   2.9646   45.788   4.2195   37.150   4.1660   67.380   3.1311   60.640   3.4350 6.739906 4.647951 
1 1 1   21    2   27 o   27.847   4.5317   8.2420   2.5114   11.487   3.7454   5.5908   3.3852   32.813   5.9239   22.880   6.8594 9.932795 9.063329 
1 1 1   21    2   28 o   63.768   2.1690   40.901   2.7538   36.170   3.7245   46.607   4.0900   59.717   3.1185   67.818   3.0154 -8.100979 4.337917 
1 1 1   21    2   29 o   26.515   4.9695   7.7256   2.6966   6.0284   3.6003   9.8942   4.0697   23.337   7.0897   29.694   6.9656 -6.356817 9.938962 
1 1 1   21    2   30 o   26.150   4.8879   7.6473   2.6740   5.1702   3.6608   10.481   3.9153   21.764   7.2132   30.536   6.5983 -8.771980 9.775882 
1 1 1   21    2   31 o   41.525   6.7056   22.441   4.8259   23.352   5.4778   19.286   10.199   46.365   5.9074   36.686   12.040 9.678215 13.41120 
1 1 1   21    2   32 o   53.028   6.3436   37.008   5.3015   39.291   6.1121   30.074   10.653   60.425   5.0576   45.631   11.635 14.79399 12.68712 
1 1 1   21    2   33 o   29.743   8.3970   13.473   7.6494   10.417   10.935   16.402   10.705   27.582   11.617   31.904   12.128 -4.322718 16.79393 
1 1 1   21    2   34 o   22.731   10.454   0.0000   0.0000  ?   ?    3.0355   10.973  ?   ?    22.731   10.454      ?      ? 
1 1 1   21    3    0 o   98.638   3.0580   98.532   5.9716  107.170   8.2842   89.188   8.6158  103.236   4.0256   94.040   4.6045 0.000000 0.000000 
1 1 1   21    3    1 o  217.965   2.5750  475.879   11.225  477.300   15.945  474.483   15.805  218.286   3.6523  217.643   3.6309 0.6430817 5.150055 
1 1 1   21    3    2 o  126.498   2.0529  160.195   5.1938  159.388   7.3469  161.000   7.3433  126.180   2.9113  126.817   2.8953 -0.6371460 4.105864 
1 1 1   21    3    3 o  206.170   2.4875  425.737   10.256  430.358   14.565  421.193   14.445  207.280   3.5135  205.060   3.5222 2.219788 4.974936 
1 1 1   21    3    4 o  149.316   2.4433  223.333   7.2945  216.650   10.287  230.093   10.346  147.066   3.4973  151.566   3.4129 -4.500031 4.886569 
1 1 1   21    3    5 o  167.549   2.3941  279.951   7.8774  287.586   12.452  274.856   10.172  169.421   3.6748  165.677   3.0697 3.744003 4.788268 
1 1 1   21    3    6 o  190.190   2.3517  362.262   8.9450  358.302   12.568  366.328   12.734  189.137   3.3224  191.243   3.3293 -2.106171 4.703476 
1 1 1   21    3    7 o  142.339   2.0566  202.858   5.8545  203.335   8.3023  202.387   8.2570  142.505   2.9130  142.173   2.9038 0.3320465 4.113131 
1 1 1   21    3    8 o  153.233   2.2399  234.845   6.7992  237.561   10.383  232.806   8.9964  153.991   3.3714  152.475   2.9501 1.516541 4.479882 
1 1 1   21    3    9 o  193.188   2.5674  374.623   9.8465  378.934   13.191  369.198   14.797  194.473   3.3914  191.904   3.8554 2.569275 5.134790 
1 1 1   21    3   10 o  232.959   2.9183  543.349   13.431  538.032   17.628  550.706   20.737  231.656   3.8048  234.262   4.4261 -2.605774 5.836641 
1 1 1   21    3   11 o  166.818   2.3608  277.780   7.7777  285.494   12.062  272.290   10.176  168.768   3.5735  164.868   3.0860 3.899933 4.721578 
1 1 1   21    3   12 o  157.620   2.2967  249.458   7.1907  244.399   10.759  253.542   9.6664  156.152   3.4452  159.087   3.0381 -2.934723 4.593400 
1 1 1   21    3   13 o  154.454   2.5331  240.729   7.4618  244.400   9.2893  234.051   12.528  156.189   2.9737  152.719   4.1016 3.469879 5.066153 
1 1 1   21    3   14 o   77.409   2.4093   60.236   3.7165   62.324   5.0988   57.871   5.4285   78.853   3.2331   75.965   3.5730 2.888809 4.818651 
1 1 1   21    3   15 o  179.777   2.4811  324.052   8.7870  325.026   13.670  323.366   11.471  179.960   3.7979  179.594   3.1935 0.3654938 4.962167 
1 1 1   21    3   16 o   75.729   2.6918   58.567   3.9829   63.278   5.2400   52.122   6.1292   79.434   3.2983   72.025   4.2549 7.409248 5.383601 
1 1 1   21    3   17 o  148.759   2.4245  222.236   7.1971  218.626   10.489  225.448   9.8934  147.598   3.5533  149.920   3.2996 -2.321732 4.849015 
1 1 1   21    3   18 o  171.494   3.5879   0.0000   0.0000  ?   ?   295.181   12.306  ?   ?   171.494   3.5879      ?      ? 
1 1 1   21    3   19 o  129.578   2.0310  167.784   5.2542  178.416   7.7127  158.577   7.1771  133.394   2.8910  125.763   2.8534 7.630791 4.061998 
1 1 1   21    3   20 f   77.410   2.2753   60.058   3.5192   63.810   5.0760   56.585   4.8835   79.738   3.1829   75.082   3.2521 4.655991 4.550519 
1 1 1   21    3   21 o  114.935   2.0093  132.363   4.6147  129.374   6.3691  135.665   6.6955  113.575   2.8039  116.295   2.8787 -2.719337 4.018570 
1 1 1   21    3   22 o   77.516   2.7359   57.582   4.1178   49.016   5.1249   73.183   6.9166   69.800   3.6711   85.232   4.0576 -15.43165 5.471840 
1 1 1   21    3   23 o  133.999   2.0126  180.161   5.3919  186.072   7.7369  174.579   7.5184  136.135   2.8416  131.862   2.8509 4.273056 4.025209 
1 1 1   21    3   24 o   44.195   3.4094   19.813   2.9908   19.835   3.9944   19.784   4.5120   44.262   4.5122   44.129   5.1123 0.1332283 6.818783 
1 1 1   21    3   25 o   54.605   2.8814   28.095   2.9854   36.967   5.3520   24.088   3.5969   60.370   4.4327   48.839   3.6824 11.53104 5.762723 
1 1 1   21    3   26 o   44.602   3.0239   20.250   2.6889   22.207   3.8191   18.327   3.7863   46.774   4.0825   42.430   4.4618 4.343987 6.047703 
1 1 1   21    3   27 o   49.262   3.7361   0.0000   0.0000  ?   ?    24.644   3.6809  ?   ?    49.262   3.7361      ?      ? 
1 1 1   21    3   28 o   44.849   2.8583   20.642   2.5460   23.760   3.6446   17.670   3.5580   48.231   3.7783   41.467   4.2901 6.763973 5.716673 
1 1 1   21    3   29 o   45.128   3.1008   21.057   2.7978   21.785   3.9912   20.354   3.9231   45.908   4.3470   44.349   4.4230 1.559406 6.201600 
1 1 1   21    3   30 o   39.157   3.4683   16.083   2.7083   17.809   3.9097   14.492   3.7552   41.235   4.7408   37.080   5.0638 4.155270 6.936600 
1 1 1   21    3   31 o   41.023   6.5822   23.138   4.8224   25.312   5.5089   16.012   9.9756   48.395   5.6916   33.650   11.870 14.74481 13.16444 
1 1 1   21    3   32 o   23.446   6.6552   6.0054   4.6274   7.2202   5.2893   2.0424   9.5536   24.379   8.6392   22.514   10.126 1.864603 13.31044 
1 1 1   21    3   33 o   32.441   12.373   0.0000   0.0000  ?   ?    17.489   11.171  ?   ?    32.441   12.373      ?      ? 
1 1 1   21    3   34 o   29.662   11.921   0.0000   0.0000  ?   ?    15.392   10.813  ?   ?    29.662   11.921      ?      ? 
1 1 1   21    4    0 o  137.734   2.9245  190.602   8.0308  194.777   11.173  186.139   11.551  139.315   4.0173  136.153   4.2511 0.000000 0.000000 
1 1 1   21    4    1 o   66.415   2.6387   44.190   3.5049   44.061   4.9391   44.321   4.9745   66.317   3.7239   66.512   3.7395 -0.1952515 5.277420 
1 1 1   21    4    2 o  200.882   2.4412  404.172   9.8079  401.911   13.817  406.467   13.924  200.316   3.4489  201.448   3.4560 -1.131516 4.882498 
1 1 1   21    4    3 o  278.092   3.1314  775.436   17.416  778.400   24.702  772.506   24.559  278.620   4.4330  277.564   4.4240 1.055298 6.262836 
1 1 1   21    4    4 o  212.738   2.5225  452.563   10.719  437.870   14.714  469.180   15.647  209.070   3.5188  216.405   3.6153 -7.335098 5.045057 
1 1 1   21    4    5 o   91.873   2.4210   84.387   4.3408   85.282   6.9625   83.819   5.5518   92.253   3.7736   91.492   3.0340 0.7613525 4.842025 
1 1 1   21    4    6 o  108.108   2.0533  117.011   4.4394  118.727   6.3055  115.324   6.2515  108.895   2.8952  107.322   2.9125 1.572586 4.106686 
1 1 1   21    4    7 o  206.731   2.6706  428.263   10.930  427.959   14.464  428.668   16.689  206.677   3.4992  206.785   4.0353 -0.1072998 5.341133 
1 1 1   21    4    8 o  228.027   2.8699  520.955   12.945  518.621   17.070  524.113   19.858  227.471   3.7522  228.583   4.3436 -1.112015 5.739834 
1 1 1   21    4    9 o  151.918   2.1035  231.099   6.3905  228.301   8.9492  234.010   9.1285  150.981   2.9637  152.856   2.9860 -1.874466 4.207072 
1 1 1   21    4   10 o  114.820   2.1423  131.808   4.8815  130.112   6.4923  134.012   7.4043  113.983   2.8479  115.657   3.2010 -1.673439 4.284508 
1 1 1   21    4   11 o  126.032   2.4939  160.076   6.2399  150.770   9.2424  167.870   8.4586  122.627   3.7685  129.437   3.2674 -6.809731 4.987781 
1 1 1   21    4   12 o  157.047   2.2473  247.881   7.0271  238.043   10.316  256.398   9.5984  154.114   3.3468  159.980   2.9999 -5.866455 4.494502 
1 1 1   21    4   13 o   96.675   2.3867   93.174   4.4187   91.938   5.4884   95.453   7.4499   95.801   2.8645   97.550   3.8185 -1.748764 4.773481 
1 1 1   21    4   14 o  165.380   2.1641  274.060   7.1572  276.315   10.214  271.885   10.032  166.046   3.0757  164.713   3.0452 1.333145 4.328224 
1 1 1   21    4   15 o   67.303   2.4561   45.437   3.3056   44.460   4.6683   46.419   4.6813   66.575   3.5061   68.030   3.4406 -1.455414 4.912241 
1 1 1   21    4   16 o  144.088   2.2588  208.163   6.4159  208.069   8.3926  208.295   9.9522  144.082   2.9125  144.094   3.4534 -0.1190186E-01 4.517532 
1 1 1   21    4   17 o  204.565   3.0406  414.450   11.527  437.087   20.890  404.540   13.822  208.332   5.0136  200.798   3.4418 7.534042 6.081285 
1 1 1   21    4   18 o  129.481   2.0088  167.810   5.1973  173.368   7.5499  162.803   7.1655  131.513   2.8704  127.449   2.8111 4.063660 4.017656 
1 1 1   21    4   19 o  211.572   3.1497  454.535   12.583  438.271   21.513  462.992   15.513  208.433   5.1607  214.710   3.6125 -6.276443 6.299406 
1 1 1   21    4   20 o   93.276   2.5419   87.460   4.6759   87.058   7.2330   87.749   6.1287   93.056   3.8864   93.497   3.2775 -0.4405212 5.083879 
1 1 1   21    4   21 o  104.383   2.1447  109.255   4.4299  108.712   5.8470  109.987   6.7872  104.105   2.8082  104.661   3.2424 -0.5556412 4.289459 
1 1 1   21    4   22 o   84.763   2.4384   71.574   4.1004   85.746   6.0980   59.878   5.5398   92.371   3.3008   77.156   3.5900 15.21537 4.876842 
1 1 1   21    4   23 o   63.861   2.6129   41.246   3.3096   42.631   4.4494   39.530   4.9518   65.099   3.4175   62.624   3.9536 2.475201 5.225885 
1 1 1   21    4   24 o   65.272   2.3931   42.844   3.1209   41.228   4.2977   44.648   4.5396   63.976   3.3588   66.569   3.4097 -2.592690 4.786201 
1 1 1   21    4   25 o   56.605   3.0083   33.399   3.2521   28.941   5.2507   36.174   4.1423   53.326   4.9232   59.884   3.4586 -6.557518 6.016638 
1 1 1   21    4   26 o   65.633   2.3253   43.618   3.0450   41.147   4.3703   45.949   4.2450   63.794   3.4253   67.472   3.1458 -3.677685 4.650665 
1 1 1   21    4   27 o   93.751   1.9047   88.411   3.5667   84.458   4.8943   92.888   5.2084   91.527   2.6737   95.974   2.7134 -4.447327 3.809387 
1 1 1   21    4   28 o   28.041   4.3833   8.6509   2.4068   6.8186   3.3846   10.525   3.4231   24.834   6.6712   31.248   5.6876 -6.413870 8.766602 
1 1 1   21    4   29 o   50.452   2.9173   26.101   2.9333   24.491   3.9502   28.079   4.3795   48.756   4.0510   52.148   4.1990 -3.391880 5.834585 
1 1 1   21    4   30 o   51.532   3.4872   25.662   3.3353   22.193   3.9363   34.493   6.2802   46.201   4.2600   56.863   5.5222 -10.66217 6.974384 
1 1 1   21    4   31 o   26.470   7.1913   7.0465   4.5518   5.8148   5.1128   11.753   9.9948   23.021   8.4601   29.918   11.631 -6.896669 14.38253 
1 1 1   21    4   32 o   44.276   6.7495   25.943   5.0170   26.380   5.6980   24.434   10.583   48.851   5.8320   39.701   12.174 9.149765 13.49900 
1 1 1   21    4   33 o   46.092   6.9683   26.137   5.7427   22.279   6.7527   36.219   10.916   42.148   8.3064   50.036   11.191 -7.887077 13.93653 
1 1 1   21    5    0 o  100.822   3.0106  102.864   6.0038  107.912   8.1519   96.880   8.8756  103.601   3.9467   98.043   4.5473 0.000000 0.000000 
1 1 1   21    5    1 o  238.144   2.7518  567.911   13.099  580.355   18.902  556.412   18.170  240.648   3.9274  235.641   3.8554 5.007309 5.503503 
1 1 1   21    5    2 o  168.171   2.3746  280.236   7.8322  298.271   12.522  268.646   10.038  172.546   3.6285  163.796   3.0642 8.749481 4.749297 
1 1 1   21    5    3 o  119.529   2.0457  143.028   4.8897  143.803   6.9818  142.282   6.8503  119.845   2.9128  119.212   2.8732 0.6333618 4.091415 
1 1 1   21    5    4 o  128.341   2.0264  164.882   5.2007  161.331   7.3076  168.526   7.4031  126.940   2.8784  129.741   2.8530 -2.801247 4.052759 
1 1 1   21    5    5 o   91.816   2.4473   85.512   4.3859   79.189   6.8624   89.877   5.7026   88.891   3.8600   94.741   3.0096 -5.849304 4.894576 
1 1 1   21    5    6 o  217.430   2.7916  473.276   11.973  477.468   18.567  470.291   15.666  218.212   4.2543  216.648   3.6156 1.564026 5.583156 
1 1 1   21    5    7 o  271.147   3.0666  737.191   16.627  748.011   23.806  726.886   23.232  273.085   4.3587  269.209   4.3149 3.875793 6.133216 
1 1 1   21    5    8 o  277.866   3.1379  774.664   17.438  775.226   24.682  774.104   24.640  277.966   4.4398  277.766   4.4355 0.2003784 6.275741 
1 1 1   21    5    9 o  195.188   2.3859  381.334   9.3076  371.045   12.871  392.613   13.476  192.434   3.3443  197.941   3.4040 -5.506912 4.771896 
1 1 1   21    5   10 o   91.775   2.0548   83.992   3.7595   80.073   5.0766   88.751   5.5946   89.418   2.8387   94.132   2.9717 -4.714523 4.109622 
1 1 1   21    5   11 o  230.647   3.1121  532.577   14.334  558.013   21.003  510.401   19.611  235.779   4.4539  225.516   4.3479 10.26299 6.224271 
1 1 1   21    5   12 o  121.277   2.9639  143.455   5.8925  140.474   6.6131  154.942   12.981  118.427   2.7921  124.127   5.2290 -5.699928 5.927704 
1 1 1   21    5   13 o   81.228   2.1761   66.104   3.5316   70.258   5.0403   62.097   4.9498   83.739   3.0096   78.718   3.1440 5.020683 4.352274 
1 1 1   21    5   14 o  114.443   1.9732  130.975   4.5121  137.315   6.5539  125.262   6.2212  117.071   2.7991  111.816   2.7819 5.254341 3.946366 
1 1 1   21    5   15 o  150.539   2.6434  228.549   7.9188  210.393   11.465  245.109   10.950  144.761   3.9601  156.316   3.5026 -11.55464 5.286804 
1 1 1   21    5   16 o  162.980   2.3075  263.447   7.3930  281.987   11.744  251.276   9.5149  167.641   3.5027  158.320   3.0050 9.321289 4.615029 
1 1 1   21    5   17 o   41.157   4.7004   15.715   3.5901   22.958   6.5251   12.570   4.2993   47.602   6.8538   34.712   6.4344 12.88994 9.400857 
1 1 1   21    5   18 o  137.930   2.0567  189.588   5.6547  204.934   8.4285  177.026   7.6256  142.971   2.9476  132.889   2.8692 10.08238 4.113460 
1 1 1   21    5   19 f   62.162   2.5117   38.139   3.0934   32.169   4.0956   46.070   4.7200   56.591   3.6186   67.734   3.4842 -11.14332 5.023361 
1 1 1   21    5   20 o   75.431   2.3074   57.037   3.4774   53.474   4.8309   60.869   5.0094   72.985   3.3095   77.876   3.2163 -4.890938 4.614892 
1 1 1   21    5   21 o   43.402   3.2791   18.918   2.8398   17.734   3.8603   20.315   4.1924   41.931   4.6031   44.874   4.6714 -2.942299 6.558222 
1 1 1   21    5   22 o   62.850   2.7141   39.369   3.3786   37.091   4.4293   42.539   5.2246   60.718   3.6474   64.982   4.0201 -4.264183 5.428153 
1 1 1   21    5   23 o  106.467   2.5249  114.116   5.3740  114.304   7.4953  113.918   7.7092  106.567   3.5167  106.366   3.6239 0.2013779 5.049743 
1 1 1   21    5   24 o   80.637   2.4969   65.448   4.0025   66.822   6.0263   64.363   5.3539   81.358   3.7036   79.916   3.3497 1.442574 4.993701 
1 1 1   21    5   25 o   81.730   2.3525   67.955   3.7702   64.009   5.8466   70.765   4.9329   79.607   3.6722   83.852   2.9414 -4.245529 4.704982 
1 1 1   21    5   26 o   96.901   2.0183   94.315   3.8930   82.164   5.3477  108.013   5.6782   90.255   2.9626  103.547   2.7419 -13.29179 4.036663 
1 1 1   21    5   27 o   93.043   1.9177   87.178   3.5645   93.151   5.1548   81.704   4.9345   96.100   2.6820   89.985   2.7418 6.115295 3.835434 
1 1 1   21    5   28 o   37.348   3.5833   14.341   2.6401   15.545   4.1478   13.522   3.4231   38.557   5.3787   36.139   4.7360 2.418606 7.166607 
1 1 1   21    5   29 o   59.232   2.6699   36.043   3.1620   36.191   4.4244   35.888   4.5206   59.377   3.7256   59.086   3.8254 0.2912292 5.339883 
1 1 1   21    5   30 o   48.049   3.3942   23.925   3.1759   22.695   4.0143   25.983   5.1925   46.662   4.3015   49.437   5.2516 -2.775421 6.788417 
1 1 1   21    5   31 o   26.029   6.8713   8.1380   4.5962   9.2057   5.1545   3.9941   10.155   27.455   8.5120   24.603   10.789 2.851358 13.74263 
1 1 1   21    5   32 o   30.885   9.2106   12.597   6.1145   12.597   6.1145  ?   ?    30.885   9.2106  ?   ?       ?      ? 
1 1 1   21    5   33 o   18.981   6.3381  -3.0545   5.3134  -5.0012   6.1388   2.7593   10.609   15.157   7.2439   22.804   10.403 -7.647028 12.67620 
1 1 1   21    5   34 o   22.848   10.404   0.0000   0.0000  ?   ?    4.7365   10.506  ?   ?    22.848   10.404      ?      ? 
1 1 1   21    6    0 o   62.781   4.0172   40.374   4.8505   40.049   6.2240   40.878   7.7410   62.630   5.0323   62.933   6.2631 0.000000 0.000000 
1 1 1   21    6    1 o  118.276   2.0069  140.054   4.7473  139.818   6.7112  140.290   6.7162  118.176   2.8395  118.376   2.8368 -0.1993942 4.013761 
1 1 1   21    6    2 o  192.412   2.3705  370.692   9.1196  376.018   13.088  365.666   12.714  193.753   3.3775  191.072   3.3270 2.681259 4.740988 
1 1 1   21    6    3 o   95.542   2.1193   91.399   4.0496   90.485   5.7072   92.325   5.7469   95.062   3.0019   96.023   2.9924 -0.9616394 4.238605 
1 1 1   21    6    4 o  152.520   2.0983  232.777   6.3978  237.855   9.2122  228.046   8.8921  154.124   2.9886  150.915   2.9461 3.208694 4.196527 
1 1 1   21    6    5 o  177.058   2.2444  313.669   7.9434  304.884   11.013  323.195   11.469  174.478   3.1559  179.638   3.1921 -5.159897 4.488790 
1 1 1   21    6    6 o  138.283   2.2626  192.577   6.1649  185.104   9.4746  198.065   8.1186  135.922   3.4853  140.643   2.8862 -4.720520 4.525241 
1 1 1   21    6    7 o  228.480   2.6775  523.279   12.235  522.915   17.351  523.638   17.255  228.399   3.7985  228.560   3.7746 -0.1614227 5.355048 
1 1 1   21    6    8 o  214.203   2.5525  459.811   10.934  464.448   15.593  455.326   15.336  215.264   3.6218  213.142   3.5976 2.121323 5.104912 
1 1 1   21    6    9 o  219.546   2.5903  483.165   11.374  481.632   16.043  484.716   16.128  219.196   3.6594  219.895   3.6672 -0.6995087 5.180671 
1 1 1   21    6   10 o  248.616   3.0771  618.392   15.094  631.540   23.456  609.099   19.720  250.798   4.6762  246.435   4.0010 4.363037 6.154252 
1 1 1   21    6   11 o  154.598   2.2600  238.293   6.9002  232.234   9.0166  246.857   10.719  152.260   2.9609  156.936   3.4152 -4.675369 4.520062 
1 1 1   21    6   12 o   80.373   2.3396   63.939   3.7164   59.846   4.8361   69.841   5.8078   77.281   3.1289   83.465   3.4792 -6.183823 4.679188 
1 1 1   21    6   13 o   77.967   2.4091   61.725   3.7080   68.402   5.0506   53.918   5.4612   82.619   3.0566   73.315   3.7245 9.304321 4.818124 
1 1 1   21    6   14 o   70.205   2.6353   50.308   3.6293   55.313   4.8479   43.926   5.4741   74.274   3.2635   66.135   4.1386 8.139076 5.270524 
1 1 1   21    6   15 o  192.646   2.7416  372.395   10.561  381.659   15.131  363.595   14.747  194.981   3.8801  190.312   3.8744 4.668900 5.483264 
1 1 1   21    6   16 o   64.664   2.7631   41.852   3.5586   40.523   4.7874   43.492   5.3199   63.531   3.7677   65.797   4.0427 -2.266098 5.526191 
1 1 1   21    6   17 o   59.052   3.6059   35.760   4.1559   31.739   6.4073   38.680   5.4602   56.080   5.7127   62.024   4.4017 -5.944180 7.211757 
1 1 1   21    6   18 o  155.061   2.2552  241.076   6.9372  242.121   10.511  240.270   9.2342  155.328   3.3834  154.794   2.9827 0.5340271 4.510445 
1 1 1   21    6   19 o  119.451   2.0176  142.989   4.8182  147.062   6.9319  139.182   6.7018  121.094   2.8622  117.807   2.8444 3.287186 4.035188 
1 1 1   21    6   20 o   58.793   2.7764   34.829   3.2532   33.805   4.7646   35.723   4.4526   57.967   4.1097   59.620   3.7342 -1.652950 5.552843 
1 1 1   21    6   21 o   65.589   2.6263   43.482   3.4214   41.202   5.0652   45.395   4.6399   63.974   3.9588   67.204   3.4521 -3.229523 5.252551 
1 1 1   21    6   22 o   84.135   2.5285   70.383   4.0676   68.473   5.0275   74.005   6.9213   82.570   3.0444   85.701   4.0381 -3.130623 5.057099 
1 1 1   21    6   23 o   91.875   2.0599   84.714   3.7829   82.282   5.2434   87.354   5.4631   90.503   2.8968   93.246   2.9294 -2.742798 4.119833 
1 1 1   21    6   24 o   77.989   2.0976   60.343   3.2449   72.211   4.9066   51.117   4.3260   84.719   2.8958   71.258   3.0355 13.46127 4.195224 
1 1 1   21    6   25 o   30.346   5.2472   9.0138   3.0577   13.748   5.3460   6.7119   3.7276   35.625   7.7207   25.067   7.1079 10.55773 10.49433 
1 1 1   21    6   26 o  116.479   1.9087  136.670   4.4463  138.816   6.3208  134.568   6.2557  117.386   2.6923  115.572   2.7064 1.814362 3.817499 
1 1 1   21    6   27 o   71.197   2.2616   51.797   3.1863   59.436   4.4624   43.851   4.5513   76.678   2.9098   65.715   3.4629 10.96277 4.523119 
1 1 1   21    6   28 o   42.713   3.3890   19.713   2.7635   14.561   4.1620   23.777   3.6958   37.233   5.5892   48.194   3.8343 -10.96117 6.777993 
1 1 1   21    6   29 o   59.973   3.6213   38.276   4.2696   31.189   6.1276   44.964   5.9524   54.187   5.6541   65.758   4.5260 -11.57037 7.242502 
1 1 1   21    6   30 o   35.200   5.0602   14.195   3.2434   14.367   3.9048   13.812   5.8249   36.692   5.3210   33.708   8.6087 2.984726 10.12040 
1 1 1   21    6   31 o   41.357   6.4385   18.990   5.3255   18.990   5.3255  ?   ?    41.357   6.4385  ?   ?       ?      ? 
1 1 1   21    6   32 o   20.020   6.4139   0.8180   5.1587   2.1818   5.9048  -3.5791   10.602   19.460   8.3775   20.579   9.7143 -1.118950 12.82771 
1 1 1   21    6   33 o   41.073   7.2593   25.151   5.8189   26.058   6.8358   22.765   11.088   46.503   7.3499   35.642   12.521 10.86079 14.51869 
1 1 1   21    6   34 o   23.220   6.7250   7.3552   5.3323   9.8925   6.2252   0.3635   10.334   25.897   9.3527   20.543   9.6658 5.353508 13.44994 
1 1 1   21    7    0 o   16.737   7.2335   2.5783   4.5465   4.0104   5.7763   0.2464   7.3707   17.679   10.235   15.795   10.224 0.000000 0.000000 
1 1 1   21    7    1 o  139.367   2.0430  194.474   5.6945  193.873   8.0688  195.070   8.0377  139.153   2.8993  139.582   2.8792 -0.4297638 4.086019 
1 1 1   21    7    2 o  272.000   3.3123  743.591   17.888  730.594   26.843  753.972   23.991  269.802   4.9746  274.198   4.3747 -4.395935 6.624543 
1 1 1   21    7    3 o  138.443   2.1802  192.448   5.9930  187.434   8.9690  196.493   8.0553  136.796   3.2782  140.089   2.8751 -3.292694 4.360362 
1 1 1   21    7    4 o  106.794   2.1701  114.422   4.6140  111.895   6.8175  116.558   6.2675  105.696   3.2250  107.892   2.9045 -2.195999 4.340185 
1 1 1   21    7    5 o  106.798   2.1669  114.576   4.6108  109.397   6.7274  119.164   6.3319  104.507   3.2186  109.089   2.9022 -4.581924 4.333871 
1 1 1   21    7    6 o  127.295   2.2236  162.476   5.5548  161.426   8.7291  163.191   7.2010  126.928   3.4386  127.662   2.8203 -0.7332764 4.447280 
1 1 1   21    7    7 o   95.267   2.4051   92.309   4.4585   84.505   7.0104   97.609   5.7776   91.810   3.8179   98.724   2.9261 -6.913780 4.810247 
1 1 1   21    7    8 o  173.220   2.2240  300.336   7.7004  307.716   11.122  293.539   10.672  175.260   3.1729  171.180   3.1173 4.079300 4.448018 
1 1 1   21    7    9 o  189.955   2.5247  360.567   9.4675  368.440   14.686  354.968   12.384  191.690   3.8306  188.219   3.2899 3.470978 5.049462 
1 1 1   21    7   10 o  107.732   2.2553  115.978   4.8528  108.896   6.6741  123.923   7.0686  104.251   3.2010  111.213   3.1780 -6.962006 4.510633 
1 1 1   21    7   11 o  138.707   2.0262  192.724   5.6210  193.014   7.9453  192.432   7.9533  138.812   2.8619  138.602   2.8691 0.2100525 4.052452 
1 1 1   21    7   12 o  147.308   2.0601  217.275   6.0672  221.742   8.7218  213.085   8.4457  148.773   2.9312  145.843   2.8955 2.929932 4.120168 
1 1 1   21    7   13 o   22.891   5.3833   4.0924   3.0867   0.9238   4.0754   8.3556   4.7273   17.473   7.2085   28.308   7.9972 -10.83530 10.76651 
1 1 1   21    7   14 o   86.766   2.5412   76.431   4.1821   78.492   5.1912   72.619   7.0592   88.500   2.9329   85.032   4.1509 3.467735 5.082495 
1 1 1   21    7   15 o  115.240   2.3121  133.340   5.3067  134.960   7.2089  131.425   7.8405  116.021   3.1068  114.459   3.4250 1.561455 4.624137 
1 1 1   21    7   16 o  189.650   2.3404  360.553   8.8726  367.489   12.798  354.133   12.312  191.400   3.3432  187.901   3.2761 3.498718 4.680826 
1 1 1   21    7   17 o  169.821   2.4418  286.177   8.0802  303.306   13.152  275.793   10.241  173.799   3.7837  165.843   3.0875 7.956314 4.883555 
1 1 1   21    7   18 f  105.062   2.0369  110.682   4.2795  108.469   6.0400  112.912   6.0644  104.006   2.9037  106.119   2.8573 -2.113564 4.073802 
1 1 1   21    7   19 o  114.416   2.0309  131.263   4.6469  129.124   6.5121  133.482   6.6328  113.467   2.8696  115.365   2.8747 -1.898346 4.061861 
1 1 1   21    7   20 o   69.748   2.5482   48.871   3.5091   48.798   4.6079   48.972   5.4144   69.713   3.3049   69.783   3.8795 -0.7067108E-01 5.096344 
1 1 1   21    7   21 o  128.188   2.8991  165.691   6.9770  165.173   12.169  165.944   8.5156  127.872   4.7582  128.503   3.3134 -0.6309891 5.798216 
1 1 1   21    7   22 f  133.627   2.5596  177.478   6.5840  171.785   8.1991  187.814   11.048  130.754   3.1353  136.501   4.0467 -5.747086 5.119181 
1 1 1   21    7   23 o   75.371   2.2488   57.127   3.3881   56.700   4.7100   57.584   4.8775   75.085   3.1364   75.656   3.2235 -0.5713654 4.497536 
1 1 1   21    7   24 o   59.085   3.2588   36.980   3.4880   39.444   4.2173   31.645   6.2054   62.545   3.3714   55.625   5.5779 6.920013 6.517606 
1 1 1   21    7   25 o   28.463   5.4504   8.0658   3.0548   11.546   5.3460   6.3783   3.7225   32.456   8.2224   24.471   7.1568 7.985874 10.90077 
1 1 1   21    7   26 o   67.068   2.1894   45.464   2.9352   46.491   4.1147   44.399   4.1881   67.854   3.0321   66.282   3.1593 1.571655 4.378881 
1 1 1   21    7   27 o   53.450   2.5846   29.291   2.7440   31.743   3.7832   26.570   3.9860   55.896   3.3841   51.005   3.9075 4.890713 5.169205 
1 1 1   21    7   28 o   89.816   2.0557   82.110   3.6622   79.166   5.4874   84.475   4.9175   88.270   3.1083   91.362   2.6912 -3.092377 4.111498 
1 1 1   21    7   29 o   20.845   5.3667   3.3057   3.2439  -0.8778   4.5424   7.6598   4.6340   15.859   7.0614   25.830   8.0834 -9.970972 10.73335 
1 1 1   21    7   30 o   42.365   4.0636   20.329   3.1412   22.675   4.0017   16.563   5.0703   46.589   4.2947   38.142   6.8998 8.447002 8.127265 
1 1 1   21    7   31 o   30.688   7.2681   12.996   5.2579   14.190   6.1574   9.7838   10.103   33.426   9.0066   27.950   11.410 5.475838 14.53612 
1 1 1   21    7   32 o   16.989   5.7786  -5.1532   5.1808  -3.1545   5.9291 -11.6062   10.653   15.935   7.4604   18.044   8.8267 -2.109026 11.55718 
1 1 1   21    7   33 o   24.244   10.859   0.0000   0.0000  ?   ?    6.3211   10.884  ?   ?    24.244   10.859      ?      ? 
1 1 1   21    8    0 o  192.007   4.1316  366.825   14.588  360.949   17.447  380.480   26.595  189.665   4.6054  194.349   6.8608 0.000000 0.000000 
1 1 1   21    8    1 o  129.089   2.1613  166.525   5.5210  169.275   8.4765  164.499   7.2761  129.999   3.2602  128.178   2.8383 1.821533 4.322584 
1 1 1   21    8    2 o  302.292   3.6397  918.085   21.800  913.764   33.128  921.386   28.951  301.578   5.4925  303.005   4.7773 -1.427643 7.279420 
1 1 1   21    8    3 o  106.602   2.1624  113.686   4.5706  114.731   6.9490  112.890   6.0678  107.023   3.2465  106.181   2.8573 0.8420410 4.324792 
1 1 1   21    8    4 o  116.166   2.1354  135.582   4.9299  130.908   7.3247  139.452   6.6658  114.319   3.2036  118.013   2.8242 -3.693512 4.270723 
1 1 1   21    8    5 o  167.108   2.3357  280.405   7.7488  274.261   11.618  285.328   10.400  165.436   3.5113  168.781   3.0809 -3.345413 4.671316 
1 1 1   21    8    6 o  187.869   2.5020  354.985   9.3575  337.913   13.706  369.888   12.807  183.600   3.7327  192.138   3.3326 -8.537811 5.003924 
1 1 1   21    8    7 f  287.163   3.9773  831.533   21.537  822.623   37.174  836.036   26.424  285.728   6.5051  288.599   4.5780 -2.871063 7.954573 
1 1 1   21    8    8 o   82.336   2.0821   67.591   3.4200   61.664   4.6719   74.435   5.0199   78.463   2.9771   86.209   2.9115 -7.746124 4.164159 
1 1 1   21    8    9 o  172.357   2.5263  297.772   8.7070  298.700   12.444  296.882   12.187  172.617   3.6044  172.098   3.5408 0.5187531 5.052659 
1 1 1   21    8   10 o  138.682   2.0332  192.559   5.6381  188.054   7.8719  197.303   8.0791  137.018   2.8726  140.347   2.8783 -3.328690 4.066472 
1 1 1   21    8   11 o  208.811   2.4904  437.166   10.400  437.221   14.707  437.110   14.710  208.825   3.5214  208.798   3.5225 0.2679443E-01 4.980756 
1 1 1   21    8   12 o  120.258   2.1180  145.133   5.0639  142.834   7.5536  147.010   6.8245  119.378   3.1637  121.139   2.8168 -1.761368 4.236001 
1 1 1   21    8   13 o  145.001   2.0790  210.477   6.0253  217.101   8.7146  204.411   8.3398  147.182   2.9605  142.820   2.9197 4.361893 4.158000 
1 1 1   21    8   14 o   95.690   3.5742   88.778   5.3066   86.874   5.8485   97.646   12.623   93.088   3.1414   98.293   6.4211 -5.205154 7.148346 
1 1 1   21    8   15 o  116.842   1.9326  136.806   4.5163  136.536   6.3792  137.077   6.3948  116.726   2.7325  116.957   2.7338 -0.2309189 3.865294 
1 1 1   21    8   16 o   80.394   2.2355   64.974   3.5847   69.618   5.0295   60.180   5.1107   83.331   3.0178   77.457   3.2990 5.873749 4.471088 
1 1 1   21    8   17 o   82.400   2.5943   67.088   4.1559   72.688   6.8367   63.807   5.2339   85.051   4.0192   79.750   3.2814 5.300583 5.188632 
1 1 1   21    8   18 o   89.938   2.1438   81.101   3.8535   85.482   5.5145   76.920   5.3870   92.314   2.9868   87.561   3.0761 4.752991 4.287611 
1 1 1   21    8   19 o   74.421   2.3202   55.584   3.4530   56.683   4.9213   54.518   4.8461   75.146   3.2745   73.695   3.2879 1.450386 4.640324 
1 1 1   21    8   20 o   74.887   2.2650   56.337   3.3857   56.705   4.6528   55.924   4.9360   75.157   3.0954   74.618   3.3075 0.5399551 4.530024 
1 1 1   21    8   21 o   79.171   2.6845   61.390   4.1801   72.671   6.6990   54.197   5.3492   84.947   3.9431   73.396   3.6441 11.55019 5.369073 
1 1 1   21    8   22 o   68.629   2.5789   48.110   3.4878   54.465   4.7775   40.858   5.1035   73.601   3.2456   63.657   4.0086 9.943863 5.157766 
1 1 1   21    8   23 o   56.397   2.6579   32.206   2.9874   33.916   4.1326   30.333   4.3236   57.996   3.5628   54.797   3.9451 3.199871 5.315769 
1 1 1   21    8   24 o   53.275   3.6010   30.105   3.4898   32.088   4.2318   25.890   6.1698   56.356   3.7545   50.194   6.1459 6.162544 7.201983 
1 1 1   21    8   25 o   53.788   4.2591   30.209   4.2460   29.051   7.4881   30.758   5.1548   52.676   7.1077   54.900   4.6948 -2.224098 8.518251 
1 1 1   21    8   26 o   63.678   2.3862   41.292   3.0181   43.532   4.1098   38.670   4.4465   65.619   3.1316   61.737   3.6012 3.881256 4.772351 
1 1 1   21    8   27 o   55.118   2.4478   30.971   2.6856   34.769   3.8314   27.303   3.7655   58.496   3.2749   51.740   3.6389 6.755501 4.895539 
1 1 1   21    8   28 f   53.357   2.7873   29.224   2.9717   31.038   4.2690   27.519   4.1393   54.983   3.8821   51.731   4.0008 3.252171 5.574687 
1 1 1   21    8   29 o   48.210   3.7554   24.626   3.6139   25.086   4.9906   24.119   5.2401   48.780   5.1154   47.640   5.4997 1.140194 7.510891 
1 1 1   21    8   30 o   33.241   4.8178   12.384   3.0163   11.563   3.7987   13.785   4.9622   32.135   6.1304   34.346   7.4339 -2.210426 9.635562 
1 1 1   21    8   31 o   25.346   10.855   0.0000   0.0000  ?   ?    6.4650   9.8221  ?   ?    25.346   10.855      ?      ? 
1 1 1   21    8   32 o   36.970   9.0189   17.783   6.6184   17.783   6.6184  ?   ?    36.970   9.0189  ?   ?       ?      ? 
1 1 1   21    8   33 o   38.747   6.6529   24.643   5.6285   29.249   6.5609   11.804   10.954   50.113   6.5460   27.381   11.584 22.73235 13.30579 
1 1 1   21    9    0 o  184.938   4.0639  343.360   13.865  342.431   16.680  345.437   24.939  184.729   4.5209  185.146   6.7546 0.000000 0.000000 
1 1 1   21    9    1 o  189.267   2.6855  359.049   10.165  361.220   14.470  356.935   14.283  189.830   3.8112  188.704   3.7846 1.126266 5.371081 
1 1 1   21    9    2 f  174.058   2.3932  304.077   8.2698  298.965   12.419  308.150   11.085  172.720   3.5952  175.396   3.1599 -2.676147 4.786484 
1 1 1   21    9    3 o  200.171   2.4189  400.362   9.6662  383.833   13.192  419.528   14.205  195.727   3.3699  204.614   3.4711 -8.886719 4.837842 
1 1 1   21    9    4 o   85.624   2.1882   73.365   3.7453   70.567   5.2071   76.365   5.3911   83.934   3.1019   87.315   3.0872 -3.380844 4.376358 
1 1 1   21    9    5 o  117.314   2.0127  137.835   4.7218  138.758   6.6441  136.893   6.7116  117.712   2.8222  116.916   2.8703 0.7966309 4.025337 
1 1 1   21    9    6 o   60.471   2.7155   36.470   3.2728   32.572   4.4640   41.000   4.8127   56.993   3.9162   63.949   3.7629 -6.955956 5.431026 
1 1 1   21    9    7 o   95.867   2.6244   94.425   4.8989   72.455   7.1212  114.163   6.7498   84.984   4.1897  106.749   3.1615 -21.76569 5.248735 
1 1 1   21    9    8 o   58.010   3.3707   34.036   3.8461   32.383   5.9257   35.240   5.0558   56.760   5.2200   59.261   4.2657 -2.501064 6.741309 
1 1 1   21    9    9 o  147.413   2.1946  218.461   6.4344  209.936   9.5080  225.665   8.7397  144.734   3.2846  150.093   2.9114 -5.359039 4.389211 
1 1 1   21    9   10 o  117.536   1.9822  138.351   4.6588  137.038   6.5220  139.718   6.6573  116.967   2.7880  118.104   2.8184 -1.136414 3.964351 
1 1 1   21    9   11 o   56.914   2.7460   32.486   3.1225   30.484   4.3668   34.581   4.4666   55.117   3.9614   58.712   3.8038 -3.595394 5.491960 
1 1 1   21    9   12 o  239.280   2.7727  574.713   13.269  575.428   18.795  574.003   18.735  239.428   3.9251  239.133   3.9173 0.2948608 5.545377 
1 1 1   21    9   13 o   96.261   2.0500   92.646   3.9332   90.421   5.3188   95.331   5.8429   94.996   2.7995   97.526   2.9955 -2.530769 4.100041 
1 1 1   21    9   14 o   66.268   3.6998   47.991   4.1984   52.422   4.9558   36.726   7.9018   72.287   3.4279   60.249   6.5576 12.03795 7.399502 
1 1 1   21    9   15 o  138.866   2.1762  192.545   5.9728  188.283   7.8269  198.487   9.2420  137.060   2.8553  140.673   3.2849 -3.612961 4.352413 
1 1 1   21    9   16 o   79.895   2.2545   64.065   3.5988   65.265   5.0073   62.783   5.1759   80.675   3.1034   79.114   3.2712 1.561157 4.509058 
1 1 1   21    9   17 o   56.873   2.6816   31.908   3.0026   29.399   3.8609   35.748   4.7763   54.110   3.5676   59.635   4.0046 -5.524998 5.363296 
1 1 1   21    9   18 o   95.379   2.1207   90.967   4.0357  100.334   5.8793   82.621   5.5497  100.013   2.9393   90.745   3.0578 9.267899 4.241439 
1 1 1   21    9   19 o  198.204   2.4388  389.648   9.5870  432.218   14.765  358.620   12.606  207.419   3.5592  188.989   3.3350 18.43011 4.877565 
1 1 1   21    9   20 o   98.065   2.2368   96.836   4.3718  105.756   6.1682   87.831   6.1972  102.635   3.0049   93.494   3.3142 9.141548 4.473621 
1 1 1   21    9   21 o   93.521   2.2562   86.436   4.1810   98.899   6.4728   77.513   5.4768   99.200   3.2625   87.841   3.1174 11.35882 4.512464 
1 1 1   21    9   22 o  104.966   3.7956   0.0000   0.0000  ?   ?   111.043   7.9682  ?   ?   104.966   3.7956      ?      ? 
1 1 1   21    9   23 o   57.816   2.6340   33.710   3.0431   32.431   4.2008   35.122   4.4144   56.667   3.7066   58.965   3.7433 -2.298199 5.267910 
1 1 1   21    9   24 o   64.773   2.6862   41.762   3.3692   39.915   4.2216   45.002   5.5917   62.908   3.3553   66.637   4.1957 -3.728764 5.372322 
1 1 1   21    9   25 o   66.424   2.6830   44.128   3.5350   49.806   5.4429   39.986   4.6489   70.044   3.8854   62.803   3.7012 7.240486 5.366067 
1 1 1   21    9   26 o   59.538   2.3552   35.964   2.7971   39.195   3.9780   32.805   3.9339   62.216   3.1969   56.859   3.4593 5.357166 4.710319 
1 1 1   21    9   27 o   44.814   2.8738   20.646   2.5689   19.044   3.6440   22.229   3.6222   43.034   4.2338   46.594   3.8870 -3.560043 5.747559 
1 1 1   21    9   28 o   26.710   5.7262   8.3382   3.3167   7.0277   5.4821   9.0949   4.1655   25.196   8.8084   28.225   7.3192 -3.029032 11.45247 
1 1 1   21    9   29 o   21.062   5.5042   4.3495   2.9665   3.8673   3.6932   5.2264   4.9802   19.691   7.1947   22.432   8.3318 -2.741171 11.00835 
1 1 1   21    9   30 o   35.829   7.0138   17.160   4.8940   17.854   5.5876   14.874   10.142   39.186   7.3998   32.472   11.917 6.713608 14.02750 
1 1 1   21    9   31 o   39.206   7.3814   20.824   5.6043   19.830   6.7335   23.065   10.110   39.576   8.7410   38.837   11.897 0.7381058 14.76274 
1 1 1   21    9   32 o   38.951   6.3386   22.180   5.1334   27.727   6.3901   12.086   8.6199   49.219   6.4915   28.684   10.889 20.53557 12.67724 
1 1 1   21    9   33 o   35.725   7.6723   17.693   5.3051   15.149   6.0615   26.020   10.967   33.287   8.9213   38.162   12.485 -4.875271 15.34470 
1 1 1   21   10    0 o   84.219   4.2788   77.767   6.0401   83.867   7.0867   61.567   11.549   91.270   3.8976   77.168   7.6184 0.000000 0.000000 
1 1 1   21   10    1 o  138.317   2.2025  190.718   6.0090  186.263   7.8307  197.099   9.3713  136.379   2.8709  140.254   3.3408 -3.875214 4.404941 
1 1 1   21   10    2 o   83.711   2.3407   70.008   3.8920   68.548   5.1835   71.895   5.8925   82.722   3.1331   84.700   3.4784 -1.978554 4.681441 
1 1 1   21   10    3 o  168.011   2.1799  282.660   7.3232  278.595   10.219  286.952   10.500  166.771   3.0638  169.251   3.1019 -2.479355 4.359873 
1 1 1   21   10    4 o  278.445   3.1357  778.036   17.462  782.280   24.823  773.878   24.568  279.194   4.4454  277.696   4.4236 1.498657 6.271320 
1 1 1   21   10    5 o  162.349   2.3045  263.257   7.4084  258.394   9.7695  269.837   11.365  160.611   3.0413  164.088   3.4630 -3.476944 4.608943 
1 1 1   21   10    6 o  165.091   2.4710  272.875   8.1511  279.642   11.835  266.769   11.243  167.031   3.5427  163.151   3.4456 3.879517 4.941910 
1 1 1   21   10    7 o  149.116   2.7344  221.828   7.8096  227.042   13.159  218.993   9.7033  150.402   4.3746  147.831   3.2819 2.571152 5.468770 
1 1 1   21   10    8 o  235.759   3.3673  563.983   15.091  539.996   25.404  577.063   18.759  231.670   5.4828  239.848   3.9106 -8.177994 6.734502 
1 1 1   21   10    9 o  114.890   2.1405  131.479   4.8690  137.527   7.5041  127.080   6.3988  117.146   3.2029  112.634   2.8405 4.511169 4.281019 
1 1 1   21   10   10 o  160.194   2.3079  256.445   7.2979  261.970   11.322  252.518   9.5453  161.637   3.5024  158.751   3.0064 2.886826 4.615744 
1 1 1   21   10   11 f  159.294   2.3059  254.776   7.2829  251.460   11.010  257.356   9.7111  158.343   3.4766  160.245   3.0301 -1.901825 4.611735 
1 1 1   21   10   12 o  171.704   2.3660  296.445   8.0865  286.727   11.922  304.726   11.005  169.064   3.5258  174.344   3.1562 -5.279938 4.732080 
1 1 1   21   10   13 o  163.672   2.5047  268.835   8.1969  275.373   11.580  262.269   11.605  165.674   3.4947  161.670   3.5890 4.004333 5.009368 
1 1 1   21   10   14 o   58.640   3.6014   32.845   3.7499   30.919   4.3340   38.578   7.4794   55.486   3.9055   61.793   6.0520 -6.307098 7.202727 
1 1 1   21   10   15 o   22.939   5.4847   5.0062   2.9816   5.2623   3.9602   4.6712   4.5303   23.109   7.5022   22.769   8.0028 0.3402081 10.96942 
1 1 1   21   10   16 o   86.286   2.2870   74.319   3.9106   72.078   5.1574   77.350   5.9980   84.779   3.0417   87.793   3.4160 -3.013824 4.573911 
1 1 1   21   10   17 o   76.955   2.2552   58.348   3.4379   51.472   4.5026   67.960   5.3238   71.621   3.1433   82.289   3.2348 -10.66750 4.510489 
1 1 1   21   10   18 o  140.490   2.2455  197.544   6.2403  201.619   9.6043  194.567   8.2093  141.705   3.3888  139.274   2.9472 2.431534 4.491097 
1 1 1   21   10   19 o  112.437   2.2752  126.860   5.1115  119.275   7.1370  134.847   7.3240  108.981   3.2744  115.893   3.1598 -6.912491 4.550433 
1 1 1   21   10   20 f   57.544   2.9458   32.919   3.3511   30.573   4.3611   36.302   5.2364   55.097   3.9577   59.992   4.3643 -4.894543 5.891522 
1 1 1   21   10   21 o  116.683   2.1458  136.887   4.9831  135.694   7.4052  137.873   6.7366  116.190   3.1866  117.175   2.8746 -0.9848022 4.291622 
1 1 1   21   10   22 o   76.989   2.3467   58.731   3.5390   55.309   4.5116   64.206   5.7059   74.160   3.0418   79.818   3.5743 -5.657547 4.693421 
1 1 1   21   10   23 o   21.011   5.2425   3.9573   2.7811   5.3645   4.0461   2.6971   3.8289   23.055   7.5833   18.968   7.2408 4.086960 10.48500 
1 1 1   21   10   24 o   58.755   2.8078   33.852   3.1698   31.167   3.9050   39.038   5.4276   55.535   3.5158   61.975   4.3789 -6.439896 5.615615 
1 1 1   21   10   25 o   59.858   2.8108   36.918   3.2917   33.771   5.0876   39.185   4.3169   57.517   4.4227   62.200   3.4702 -4.683285 5.621644 
1 1 1   21   10   26 o   74.198   2.2747   53.083   3.2882   69.654   5.4433   43.562   4.1260   82.842   3.2854   65.554   3.1471 17.28848 4.549459 
1 1 1   21   10   27 o   36.697   4.8617   12.650   3.0454   10.394   3.4678   20.255   6.3669   30.957   5.8150   42.436   7.7928 -11.47903 9.723304 
1 1 1   21   10   28 o   23.195   5.5797   5.5406   3.0416   4.2598   3.8592   7.6406   4.9417   20.552   7.3697   25.839   8.3797 -5.286695 11.15939 
1 1 1   21   10   29 o   38.721   4.3095   16.928   3.0310   17.957   3.7711   15.051   5.0945   41.358   4.5591   36.084   7.3144 5.273785 8.618913 
1 1 1   21   10   30 o   22.324   5.8618   5.4339   3.4951   4.8906   5.3011   5.8517   4.6486   21.905   8.4801   22.743   8.0951 -0.8373299 11.72359 
1 1 1   21   10   31 o   23.641   7.0684   5.2197   5.2356   4.2511   6.1273   7.8398   10.078   21.409   8.8365   25.872   11.035 -4.463293 14.13680 
1 1 1   21   10   32 o   24.080   6.9126   7.3974   5.1920   8.7606   5.9675   3.1513   10.532   25.471   9.1612   22.689   10.354 2.781874 13.82513 
1 1 1   21   10   33 o   34.349   6.1386   17.984   4.6707   22.145   5.8076   10.366   7.8590   42.875   6.7728   25.824   10.240 17.05102 12.27711 
1 1 1   21   11    0 o  190.977   3.3355  366.162   12.715  367.166   17.686  365.088   18.292  191.262   4.6296  190.692   4.8030 0.000000 0.000000 
1 1 1   21   11    1 o   81.909   2.1228   66.585   3.4613   75.426   5.1797   59.451   4.6528   86.778   2.9845   77.041   3.0197 9.737183 4.245633 
1 1 1   21   11    2 o  147.135   2.4745  218.217   6.9924  221.546   8.7793  212.441   11.564  148.726   2.9515  145.544   3.9727 3.181931 4.949085 
1 1 1   21   11    3 o  197.804   3.0514  393.219   11.880  396.151   15.515  389.063   18.471  198.758   3.9031  196.850   4.6916 1.908264 6.102877 
1 1 1   21   11    4 o  107.329   2.0679  114.911   4.3869  112.434   5.7501  118.360   6.7856  105.963   2.7133  108.695   3.1214 -2.732475 4.135813 
1 1 1   21   11    5 o  135.742   2.2712  184.526   6.1644  179.784   8.6065  189.522   8.8336  133.952   3.2125  137.532   3.2115 -3.580032 4.542468 
1 1 1   21   11    6 o  148.576   2.2249  221.495   6.5680  218.355   9.8326  224.025   8.8258  147.606   3.3307  149.545   2.9509 -1.939407 4.449857 
1 1 1   21   11    7 o   38.845   4.4399   15.957   3.2507   11.523   4.7161   19.971   4.4867   33.119   7.3157   44.572   5.0331 -11.45351 8.879834 
1 1 1   21   11    8 o   82.903   2.5900   69.491   4.1482   66.668   6.7378   71.214   5.2641   81.503   4.1334   84.302   3.1222 -2.798279 5.180093 
1 1 1   21   11    9 o   74.697   2.2995   55.915   3.4349   55.162   4.8116   56.698   4.9051   74.185   3.2429   75.209   3.2610 -1.024544 4.598989 
1 1 1   21   11   10 o  151.456   2.2444  229.911   6.7303  230.227   10.273  229.674   8.9082  151.521   3.3900  151.391   2.9421 0.1300659 4.488704 
1 1 1   21   11   11 o   84.113   2.3238   71.363   3.8830   66.324   5.7033   75.717   5.3015   81.313   3.5070   86.913   3.0499 -5.600388 4.647657 
1 1 1   21   11   12 o  190.624   2.8567  361.530   10.257  375.030   17.956  354.991   12.496  193.108   4.6492  188.139   3.3210 4.969040 5.713487 
1 1 1   21   11   13 o   49.456   3.5744   23.570   3.4075   20.946   4.1996   28.627   5.8298   45.631   4.6017   53.281   5.4708 -7.650280 7.148787 
1 1 1   21   11   14 o   71.633   2.5940   51.131   3.6452   49.656   4.6859   53.392   5.8010   70.358   3.3300   72.908   3.9783 -2.550423 5.188028 
1 1 1   21   11   15 o   58.293   2.9267   34.029   3.4054   37.040   4.9780   31.381   4.6687   60.710   4.0998   55.875   4.1779 4.835213 5.853449 
1 1 1   21   11   16 o   93.698   2.2120   88.379   4.1274   97.185   5.8115   79.416   5.8628   98.440   2.9518   88.955   3.2954 9.485046 4.424095 
1 1 1   21   11   17 o   91.578   2.6056   83.505   4.7145   89.023   7.3504   79.649   6.1449   94.097   3.9058   89.058   3.4499 5.038773 5.211243 
1 1 1   21   11   18 o  102.943   2.0733  106.306   4.2661  106.193   5.9287  106.428   6.1433  102.892   2.8810  102.995   2.9824 -0.1026230 4.146661 
1 1 1   21   11   19 o   98.260   2.2481   97.780   4.3799  109.179   6.0814   85.495   6.3134  104.294   2.9155   92.226   3.4228 12.06765 4.496156 
1 1 1   21   11   20 o   35.526   4.6418   13.411   3.1689   9.5106   4.5164   17.193   4.4474   29.868   7.5521   41.184   5.3994 -11.31613 9.283676 
1 1 1   21   11   21 o   75.259   2.2860   56.898   3.4382   55.456   4.7505   58.484   4.9823   74.264   3.1984   76.255   3.2669 -1.991798 4.571926 
1 1 1   21   11   22 o   33.198   4.7261   12.076   3.0467   15.449   4.1426   8.1015   4.4964   38.913   5.3229   27.483   7.8109 11.43035 9.452153 
1 1 1   21   11   23 o   55.605   2.8445   31.438   3.1456   29.552   4.6102   33.080   4.3029   53.996   4.2690   57.214   3.7604 -3.218464 5.689008 
1 1 1   21   11   24 o   46.116   3.4543   21.798   3.0626   21.900   3.8441   21.619   5.0675   46.412   4.1413   45.820   5.5298 0.5925102 6.908618 
1 1 1   21   11   25 o   26.700   5.1813   7.9704   2.8709   6.3540   4.4844   9.0928   3.7370   24.501   7.9836   28.900   6.6065 -4.399364 10.36258 
1 1 1   21   11   26 o   42.730   3.1880   19.260   2.6525   23.065   3.6468   14.985   3.8652   47.494   3.8393   37.965   5.0904 9.528744 6.375906 
1 1 1   21   11   27 o   32.402   4.2240   10.695   2.6141   5.8428   3.3468   18.287   4.1863   22.970   6.8071   41.834   5.0034 -18.86471 8.448074 
1 1 1   21   11   28 o   27.776   5.2119   8.7033   2.8571   8.1974   3.5632   9.6143   4.7815   26.919   6.6489   28.634   8.0280 -1.715536 10.42387 
1 1 1   21   11   29 o   36.914   4.4893   14.607   3.1884   12.577   4.0422   17.949   5.1870   33.467   6.2709   40.361   6.4258 -6.893513 8.978571 
1 1 1   21   11   30 o   41.708   3.9038   18.485   3.2113   16.255   4.1417   21.846   5.0847   38.737   5.3460   44.680   5.6902 -5.943016 7.807596 
1 1 1   21   11   31 o   37.840   7.2996   20.199   5.4547   20.405   6.4522   19.683   10.212   40.532   8.2459   35.149   12.047 5.382961 14.59921 
1 1 1   21   11   32 o   49.934   6.5991   35.259   5.5844   38.080   6.6120   28.239   10.430   58.200   5.6804   41.668   11.913 16.53157 13.19814 
1 1 1   21   12    0 o   75.364   4.2108   56.561   5.3363   55.256   6.0909   60.870   11.069   73.928   4.1468   76.800   7.3300 0.000000 0.000000 
1 1 1   21   12    1 o  153.642   2.3749  236.550   7.2970  235.528   10.237  237.606   10.404  153.307   3.3388  153.977   3.3784 -0.6708832 4.749868 
1 1 1   21   12    2 o  107.915   2.4500  116.044   5.1721  113.552   6.6218  119.943   8.2825  106.462   3.1100  109.368   3.7866 -2.905586 4.899983 
1 1 1   21   12    3 o   86.929   2.5421   75.576   4.3556   74.705   5.6804   76.818   6.7852   86.341   3.2895   87.517   3.8765 -1.176239 5.084144 
1 1 1   21   12    4 o  218.353   2.9673  478.447   12.958  475.614   18.236  481.336   18.415  217.702   4.1883  219.005   4.2044 -1.302597 5.934513 
1 1 1   21   12    5 o  154.885   2.2514  240.932   6.9245  235.697   10.372  245.142   9.3010  153.343   3.3818  156.427   2.9730 -3.084244 4.502807 
1 1 1   21   12    6 o   82.741   2.2082   68.569   3.6532   66.515   5.1076   70.720   5.2273   81.472   3.1345   84.010   3.1111 -2.537292 4.416389 
1 1 1   21   12    7 o   64.451   2.5935   41.551   3.3387   39.410   4.5833   43.972   4.8733   62.687   3.6556   66.215   3.6799 -3.527828 5.187023 
1 1 1   21   12    8 o   89.956   2.4791   82.206   4.3168   76.711   6.9216   85.704   5.5223   87.429   3.9584   92.483   2.9856 -5.053719 4.958126 
1 1 1   21   12    9 o   78.475   2.2646   61.630   3.5476   56.488   4.9152   67.221   5.1256   75.060   3.2742   81.890   3.1295 -6.830147 4.529266 
1 1 1   21   12   10 o   65.347   2.4859   42.446   3.2323   39.037   4.3134   46.811   4.8815   62.385   3.4571   68.308   3.5731 -5.923191 4.971753 
1 1 1   21   12   11 o  175.175   3.1632   0.0000   0.0000  ?   ?   307.673   11.082  ?   ?   175.175   3.1632      ?      ? 
1 1 1   21   12   12 o  195.364   3.0642  385.775   11.906  352.705   17.239  415.939   16.464  187.249   4.6033  203.479   4.0457 -16.23039 6.128403 
1 1 1   21   12   13 o   52.789   3.6140   27.932   3.7296   27.428   4.7733   28.722   5.9757   52.219   4.5705   53.358   5.5996 -1.139427 7.228068 
1 1 1   21   12   14 o   84.045   2.6591   70.502   4.2451   69.591   5.2239   72.273   7.2842   83.302   3.1355   84.787   4.2956 -1.484879 5.318204 
1 1 1   21   12   15 o   93.658   2.1343   88.093   3.9910   90.426   5.5306   85.558   5.7650   94.963   2.9120   92.353   3.1212 2.610466 4.268632 
1 1 1   21   12   16 o   64.815   2.6169   42.151   3.3845   41.325   4.6138   43.112   4.9800   64.137   3.5969   65.492   3.8020 -1.354767 5.233780 
1 1 1   21   12   17 o  109.084   2.1350  115.835   4.5410  104.645   5.7099  135.093   7.4905  102.154   2.7948  116.014   3.2283 -13.86042 4.269963 
1 1 1   21   12   18 o   68.858   2.8091   47.580   3.7596   47.122   4.7730   48.330   6.1023   68.473   3.4853   69.242   4.4065 -0.7682495 5.618279 
1 1 1   21   12   19 o   78.971   2.2825   62.662   3.6012   62.671   4.9799   62.651   5.2139   78.986   3.1524   78.956   3.3017 0.2954102E-01 4.565008 
1 1 1   21   12   20 o   93.670   2.5257   88.911   4.6863   93.484   6.3100   83.287   6.9980   96.423   3.2721   90.918   3.8485 5.505363 5.051499 
1 1 1   21   12   21 f   59.023   3.2616   34.605   3.8059   30.898   4.9454   39.990   5.9601   55.244   4.4760   62.801   4.7452 -7.556992 6.523111 
1 1 1   21   12   22 o   60.664   2.8528   37.418   3.4257   38.646   4.5760   35.852   5.1669   61.858   3.6988   59.469   4.3442 2.388760 5.705515 
1 1 1   21   12   23 o   66.818   2.2888   44.970   3.0454   39.480   4.2164   50.959   4.4035   62.535   3.3712   71.100   3.0967 -8.564327 4.577598 
1 1 1   21   12   24 o   70.519   2.1875   50.064   3.0684   48.719   4.1068   51.764   4.6166   69.481   2.9553   71.557   3.2258 -2.076141 4.374948 
1 1 1   21   12   25 f   72.317   2.3884   53.639   3.3997   49.519   5.1705   56.777   4.5123   69.735   3.7073   74.899   3.0122 -5.164803 4.776756 
1 1 1   21   12   26 o   42.499   3.1495   18.398   2.6439   17.186   3.4354   20.159   4.1407   40.877   4.2022   44.121   4.6925 -3.243847 6.299006 
1 1 1   21   12   27 o   14.324   4.4200  -0.7816   2.4267  -2.4764   3.2162   1.4583   3.6975   11.950   5.5588   16.697   6.8734 -4.746212 8.839924 
1 1 1   21   12   28 o   20.238   5.2828   4.1037   2.7866   4.2698   3.5262   3.8275   4.5474   20.125   7.0617   20.350   7.8591 -0.2249699 10.56565 
1 1 1   21   12   29 o   34.545   4.8448   13.260   3.1398   11.907   3.9327   15.639   5.2146   32.482   6.2776   36.608   7.3810 -4.126274 9.689592 
1 1 1   21   12   30 o   24.523   6.4190   7.3795   3.7751   8.0715   4.0699   3.1148   10.103   25.767   7.4664   23.279   10.444 2.487801 12.83802 
1 1 1   21   12   31 o   24.944   10.810   0.0000   0.0000  ?   ?    6.9382   9.9564  ?   ?    24.944   10.810      ?      ? 
1 1 1   21   12   32 o   40.245   6.8686   23.472   5.1654   24.089   5.9905   21.684   10.199   45.284   6.6143   35.207   12.040 10.07762 13.73727 
1 1 1   21   13    0 o   55.885   6.1196   36.276   4.8958   38.637   5.6318   28.974   9.9053   61.577   4.6248   50.193   11.332 0.000000 0.000000 
1 1 1   21   13    1 o  131.802   2.1517  172.824   5.6154  182.437   8.6650  165.864   7.3733  134.925   3.2110  128.679   2.8650 6.246445 4.303382 
1 1 1   21   13    2 o   47.189   3.4415   22.386   3.2368   24.872   4.6327   20.015   4.5243   49.759   4.6551   44.618   5.0700 5.140934 6.882926 
1 1 1   21   13    3 o  108.437   2.1927  118.045   4.6944  119.250   6.1817  116.402   7.2154  109.110   2.8328  107.763   3.3478 1.346558 4.385466 
1 1 1   21   13    4 o  106.092   2.0306  112.755   4.3084  113.104   6.0676  112.400   6.1187  106.258   2.8551  105.925   2.8882 0.3332596 4.061234 
1 1 1   21   13    5 o  199.229   2.8281  396.242   11.236  425.937   16.681  371.578   15.203  206.018   4.0485  192.440   3.9500 13.57840 5.656200 
1 1 1   21   13    6 o  193.552   2.3701  375.550   9.1747  372.788   12.916  378.363   13.034  192.834   3.3491  194.270   3.3547 -1.435959 4.740294 
1 1 1   21   13    7 o  168.252   2.3885  279.819   7.8701  303.211   12.680  265.159   10.038  173.852   3.6467  162.651   3.0856 11.20120 4.776950 
1 1 1   21   13    8 o   74.695   3.2868   57.789   4.3979   52.210   8.1157   60.109   5.2329   71.970   5.6383   77.419   3.3796 -5.448875 6.573553 
1 1 1   21   13    9 o  138.829   2.0227  192.763   5.6100  185.392   7.7133  201.042   8.1742  136.020   2.8354  141.639   2.8856 -5.619522 4.045468 
1 1 1   21   13   10 o  102.769   2.3179  105.927   4.7423  106.010   6.4095  105.826   7.0494  102.828   3.1166  102.710   3.4317 0.1174698 4.635729 
1 1 1   21   13   11 o  147.118   2.3835  217.063   7.0120  213.513   9.8095  220.773   10.027  145.889   3.3620  148.346   3.3796 -2.457016 4.767002 
1 1 1   21   13   12 o  137.981   2.2640  190.906   6.1730  190.754   8.1245  191.115   9.4946  137.946   2.9448  138.016   3.4397 -0.6947327E-01 4.528058 
1 1 1   21   13   13 o  110.481   2.2236  121.640   4.8666  127.803   7.4884  117.134   6.4032  112.871   3.3173  108.092   2.9619 4.779198 4.447160 
1 1 1   21   13   14 o  149.329   2.4309  223.847   7.2574  224.683   10.138  222.969   10.394  149.622   3.3878  149.035   3.4871 0.5877075 4.861814 
1 1 1   21   13   15 o  134.629   2.0796  181.714   5.5980  187.076   8.0140  176.605   7.8229  136.569   2.9341  132.690   2.9478 3.878998 4.159138 
1 1 1   21   13   16 o   60.145   2.8251   36.788   3.3593   41.285   4.6272   31.777   4.8849   64.106   3.6091   56.183   4.3473 7.922134 5.650156 
1 1 1   21   13   17 o   19.306   5.5900   0.6193   3.3073  -0.9538   4.0293   3.8671   5.7898   15.441   6.7836   23.170   8.8867 -7.728712 11.17993 
1 1 1   21   13   18 o  121.835   2.5340  150.075   6.1184  155.847   8.2154  142.886   9.1683  124.533   3.2985  119.137   3.8478 5.396111 5.068074 
1 1 1   21   13   19 o  130.040   2.0805  169.631   5.4079  175.815   7.8049  163.921   7.5001  132.316   2.9493  127.765   2.9351 4.551582 4.160955 
1 1 1   21   13   20 o  103.490   2.2016  104.436   4.4743  125.333   7.2143   91.374   5.7037  111.628   3.2314   95.352   2.9909 16.27556 4.403099 
1 1 1   21   13   21 o   64.251   2.6007   41.649   3.3387   40.839   4.6046   42.547   4.8481   63.603   3.6198   64.900   3.7351 -1.296593 5.201312 
1 1 1   21   13   22 o   93.939   2.2083   89.586   4.0775   93.001   5.3560   84.878   6.2884   96.156   2.7851   91.723   3.4279 4.432777 4.416691 
1 1 1   21   13   23 o   51.199   3.3329   28.079   3.1579   30.856   3.9226   22.963   5.3233   55.208   3.5526   47.190   5.6403 8.017990 6.665843 
1 1 1   21   13   24 o   45.326   3.3616   21.075   3.0364   21.154   4.4900   21.009   4.1218   45.355   4.9499   45.297   4.5497 0.5819321E-01 6.723203 
1 1 1   21   13   25 o   38.481   3.3210   15.166   2.5440   13.503   3.4247   17.215   3.8001   36.136   4.7386   40.826   4.6541 -4.689133 6.641905 
1 1 1   21   13   26 o   71.086   2.2556   51.875   3.1629   54.599   4.2123   48.355   4.7889   73.362   2.8709   68.810   3.4798 4.551727 4.511220 
1 1 1   21   13   27 o   19.999   5.0363   4.0732   2.5122   4.4275   3.1709   3.4759   4.1173   20.321   6.7132   19.678   7.5095 0.6432133 10.07269 
1 1 1   21   13   28 o   58.748   2.9169   35.365   3.3517   33.289   4.2635   38.723   5.4231   56.728   3.7579   60.769   4.4621 -4.041512 5.833701 
1 1 1   21   13   29 o   25.480   5.2888   7.8977   2.9054   8.8820   3.7390   6.3976   4.6159   27.565   6.8124   23.394   8.0918 4.171257 10.57761 
1 1 1   21   13   30 o   26.911   7.3181   8.5858   4.9915   6.8806   5.7865   13.544   9.8669   23.875   8.9584   29.947   11.574 -6.072170 14.63611 
1 1 1   21   13   31 o   31.457   7.4887   12.141   5.0069   8.2618   5.7552   24.216   10.155   24.869   8.9916   38.046   11.978 -13.17703 14.97733 
1 1 1   21   13   32 o   22.229   6.8353   3.8299   4.9009   0.8748   5.6279   13.103   9.9692   17.356   7.7901   27.102   11.234 -9.746567 13.67065 
1 1 1   21   14    0 o  185.684   3.2907  346.024   12.183  342.553   16.716  349.957   17.794  184.710   4.5309  186.658   4.7735 0.000000 0.000000 
1 1 1   21   14    1 o  117.228   2.0163  137.548   4.7247  134.130   6.5521  141.251   6.8195  115.713   2.8312  118.743   2.8716 -3.029114 4.032534 
1 1 1   21   14    2 f  100.956   2.0713  101.972   4.1782   98.987   5.7591  105.288   6.0710   99.400   2.8969  102.511   2.9612 -3.110703 4.142533 
1 1 1   21   14    3 o  123.952   2.1608  153.520   5.2891  151.227   6.9259  156.727   8.1923  122.865   2.8185  125.039   3.2759 -2.174713 4.321527 
1 1 1   21   14    4 o  145.923   2.4063  212.869   7.0122  226.785   10.253  200.638   9.6119  150.390   3.4087  141.456   3.3975 8.933701 4.812693 
1 1 1   21   14    5 o  129.421   2.0640  167.823   5.3420  164.880   7.5084  170.840   7.6020  128.272   2.9268  130.571   2.9111 -2.299515 4.127967 
1 1 1   21   14    6 o   41.605   3.7648   17.428   3.1297   16.401   4.3835   18.495   4.4699   40.349   5.4319   42.860   5.2145 -2.510468 7.529701 
1 1 1   21   14    7 o  119.847   2.2543  144.233   5.3190  145.341   6.9509  142.669   8.2622  120.430   2.8859  119.263   3.4639 1.167519 4.508511 
1 1 1   21   14    8 o  108.797   2.0884  117.930   4.5299  106.751   6.1541  131.149   6.6921  103.201   2.9816  114.393   2.9250 -11.19199 4.176818 
1 1 1   21   14    9 o   84.019   2.2962   70.738   3.8566   67.730   5.3749   73.931   5.5367   82.177   3.2703   85.860   3.2243 -3.683006 4.592464 
1 1 1   21   14   10 o   73.790   2.3767   54.736   3.4999   57.145   4.8667   52.156   5.0369   75.484   3.2237   72.096   3.4932 3.388168 4.753374 
1 1 1   21   14   11 o   94.824   2.3121   90.564   4.2936   92.117   5.5620   88.273   6.7544   95.865   2.9010   93.783   3.6011 2.081139 4.624207 
1 1 1   21   14   12 o  172.274   2.5940  293.898   8.8580  269.233   11.620  328.120   13.687  163.784   3.5473  180.765   3.7858 -16.98079 5.188013 
1 1 1   21   14   13 o  119.653   2.0987  143.611   5.0206  147.460   7.0841  139.727   7.1165  121.269   2.9208  118.036   3.0145 3.232857 4.197464 
1 1 1   21   14   14 o   36.126   5.8355   13.735   3.8315   13.655   4.5423   13.934   7.1337   36.143   6.5223   36.109   9.6785 0.3456497E-01 11.67107 
1 1 1   21   14   15 o   60.056   3.0598   36.614   3.6157   44.554   5.1491   28.891   5.0785   66.573   3.8673   53.538   4.7429 13.03549 6.119685 
1 1 1   21   14   16 o   68.639   2.5454   47.233   3.4834   45.986   4.7177   48.729   5.1652   67.655   3.4866   69.623   3.7094 -1.967758 5.090746 
1 1 1   21   14   17 o   48.793   3.3400   23.606   3.1974   21.944   4.0828   26.242   5.1416   46.647   4.3763   50.939   5.0469 -4.292236 6.680022 
1 1 1   21   14   18 o   33.982   4.6777   12.385   3.0688   15.187   4.1826   9.1172   4.5166   38.706   5.4030   29.257   7.6375 9.448828 9.355409 
1 1 1   21   14   19 o   43.755   3.5554   19.304   3.0446   18.929   3.9047   19.884   4.8628   43.274   4.5116   44.237   5.4963 -0.9632263 7.110840 
1 1 1   21   14   20 o  120.485   2.1337  145.694   5.1253  150.532   7.6048  141.668   6.9377  122.290   3.1094  118.680   2.9229 3.610085 4.267457 
1 1 1   21   14   21 o   54.035   2.7551   29.287   2.9651   26.210   4.0027   33.028   4.4141   50.910   3.9312   57.160   3.8612 -6.250282 5.510241 
1 1 1   21   14   22 o   68.836   2.4525   46.469   3.3012   41.602   4.1714   54.626   5.4001   64.200   3.2487   73.471   3.6750 -9.270676 4.905076 
1 1 1   21   14   23 o   67.076   2.6455   45.596   3.3556   45.452   4.1217   45.880   5.7784   67.081   3.0722   67.072   4.3076 0.8132935E-02 5.290948 
1 1 1   21   14   24 o   51.286   2.6792   26.763   2.7443   24.874   3.7961   28.832   3.9718   49.380   3.8438   53.193   3.7334 -3.813217 5.358470 
1 1 1   21   14   25 o   75.629   2.4431   58.254   3.6918   59.401   5.3590   57.218   5.0931   76.313   3.5112   74.944   3.3979 1.369156 4.886121 
1 1 1   21   14   26 o   52.028   2.6889   27.791   2.7736   27.543   3.6817   28.116   4.2177   51.852   3.5502   52.205   4.0395 -0.3534241 5.377894 
1 1 1   21   14   27 o   21.354   4.9999   5.0570   2.5114   5.7924   3.3204   4.0739   3.8392   22.622   6.7957   20.086   7.3359 2.536337 9.999830 
1 1 1   21   14   28 o   22.227   5.3843   5.4502   2.8772   4.5995   3.8314   6.5503   4.3568   20.703   7.3512   23.752   7.8691 -3.048346 10.76864 
1 1 1   21   14   29 o   21.038   5.3826   4.8978   3.0193   6.4847   3.9761   2.7363   4.6405   23.296   7.5128   18.780   7.7104 4.515924 10.76530 
1 1 1   21   14   30 o   20.590   6.1247   2.7268   4.7893   6.7527   5.4284 -11.4144   10.174   23.584   8.7107   17.597   8.6124 5.986687 12.24948 
1 1 1   21   14   31 o   18.708   6.1554  -0.3191   4.7178  -0.2007   5.2992  -0.7718   10.359   16.620   7.5045   20.796   9.7589 -4.176355 12.31071 
1 1 1   21   15    0 o   25.727   8.8552   8.4951   4.6710   6.9813   5.3414   13.416   9.6303   21.597   10.555   29.856   14.221 0.000000 0.000000 
1 1 1   21   15    1 o  112.447   2.1702  126.321   4.8577  130.874   7.2818  122.670   6.5207  114.256   3.1866  110.637   2.9469 3.618881 4.340356 
1 1 1   21   15    2 o  145.990   2.0779  213.583   6.0669  212.559   8.5408  214.626   8.6194  145.638   2.9322  146.343   2.9449 -0.7051697 4.155774 
1 1 1   21   15    3 o   64.042   3.1573   42.330   3.7815   44.622   4.6663   37.945   6.4542   66.697   3.4982   61.387   5.2570 5.310268 6.314534 
1 1 1   21   15    4 o  199.609   3.0321  401.125   11.350  402.718   13.844  397.859   19.821  200.376   3.4545  198.841   4.9841 1.535568 6.064242 
1 1 1   21   15    5 o  230.056   2.7024  530.855   12.428  520.133   17.244  542.441   17.927  227.649   3.7875  232.464   3.8558 -4.815079 5.404828 
1 1 1   21   15    6 o   68.221   2.5276   46.057   3.4223   39.356   4.5643   54.662   5.1723   62.626   3.6441   73.815   3.5035 -11.18928 5.055128 
1 1 1   21   15    7 o  174.660   2.4437  305.160   8.4493  312.188   12.971  299.980   11.136  176.364   3.6773  172.955   3.2193 3.408386 4.887405 
1 1 1   21   15    8 o  112.031   2.3579  128.008   5.1707  113.761   7.9085  138.645   6.8336  106.453   3.7146  117.608   2.9052 -11.15572 4.715774 
1 1 1   21   15    9 o  169.204   2.8296  285.517   8.7786  292.774   16.109  282.451   10.470  170.574   4.7220  167.834   3.1191 2.739624 5.659132 
1 1 1   21   15   10 o  126.058   2.2426  160.469   5.6122  172.321   7.6813  146.896   8.2198  131.112   2.9293  121.003   3.3965 10.10885 4.485178 
1 1 1   21   15   11 o  100.429   2.3396  102.178   4.6322  108.147   6.1679   94.454   7.0155  103.858   2.9694   97.000   3.6162 6.858330 4.679144 
1 1 1   21   15   12 o  216.898   3.2488  466.405   12.956  492.108   23.814  455.600   15.441  220.799   5.3927  212.996   3.6246 7.803375 6.497663 
1 1 1   21   15   13 o   88.997   2.3285   79.512   4.1443   78.912   5.8742   80.107   5.8478   88.661   3.3127   89.334   3.2730 -0.6727676 4.656923 
1 1 1   21   15   14 o  145.566   2.3103  212.540   6.6269  211.796   8.6544  213.595   10.304  145.305   2.9780  145.828   3.5328 -0.5228729 4.620553 
1 1 1   21   15   15 o  122.580   2.1860  150.139   5.3231  156.342   8.0743  145.370   7.0794  124.788   3.2352  120.372   2.9406 4.416695 4.371951 
1 1 1   21   15   16 o   89.387   2.4870   80.488   4.4340   87.147   6.2633   73.797   6.2781   93.121   3.3630   85.652   3.6649 7.469101 4.974016 
1 1 1   21   15   17 o   65.384   2.4802   43.080   3.2199   43.754   4.3220   42.240   4.8271   65.983   3.2751   64.784   3.7255 1.198784 4.960381 
1 1 1   21   15   18 o   85.911   2.1742   74.174   3.7356   74.493   5.2642   73.851   5.3018   86.099   3.0571   85.723   3.0924 0.3763504 4.348402 
1 1 1   21   15   19 o   72.543   2.4813   53.113   3.5934   49.679   5.1009   56.495   5.0629   70.192   3.6336   74.895   3.3800 -4.702423 4.962566 
1 1 1   21   15   20 o   60.925   2.8728   38.315   3.4043   47.950   4.7826   28.420   4.8468   68.944   3.4685   52.907   4.5805 16.03711 5.745541 
1 1 1   21   15   21 o   73.419   2.1810   54.096   3.1958   50.734   4.3539   58.024   4.7057   70.959   3.0679   75.879   3.1008 -4.920357 4.362018 
1 1 1   21   15   22 o   30.995   4.8270   10.752   2.8870   12.229   3.6417   8.2527   4.7364   34.483   5.2803   27.506   8.0819 6.976841 9.653971 
1 1 1   21   15   23 f   45.298   3.8180   22.975   3.0743   25.977   3.7592   16.911   5.3423   50.543   3.7187   40.052   6.6693 10.49185 7.636034 
1 1 1   21   15   24 o   66.752   2.4139   44.819   3.1557   42.800   4.0319   48.012   5.0702   64.937   3.1045   68.566   3.6973 -3.629265 4.827806 
1 1 1   21   15   25 o   73.233   2.4851   54.948   3.6307   51.180   5.1776   58.593   5.0925   70.689   3.6622   75.778   3.3602 -5.088478 4.970170 
1 1 1   21   15   26 o   48.087   2.9308   24.446   2.7472   27.153   3.6477   20.898   4.1757   51.449   3.5450   44.724   4.6682 6.724892 5.861677 
1 1 1   21   15   27 o   22.610   5.1628   5.6594   2.7489   3.6669   3.8370   7.7605   3.9402   19.445   7.2951   25.775   7.3075 -6.329426 10.32561 
1 1 1   21   15   28 o   21.329   5.5846   4.6644   3.0834   3.7887   3.8938   6.1369   5.0492   19.480   7.3409   23.178   8.4180 -3.697279 11.16921 
1 1 1   21   15   29 o   26.879   5.3062   8.6936   2.9747   7.0473   3.9846   10.766   4.4709   24.088   7.4871   29.670   7.5210 -5.582108 10.61238 
1 1 1   21   15   30 o   25.829   7.1738   5.6070   4.7306   1.8461   5.3433   19.241   10.174   18.253   7.9147   33.405   11.967 -15.15282 14.34768 
1 1 1   21   15   31 o   25.285   6.9788   9.3039   4.8294   9.2978   5.5358   9.3234   9.8797   25.652   8.8625   24.918   10.783 0.7340050 13.95755 
1 1 1   21   16    0 o   65.021   5.4348   41.947   6.6408   53.235   11.459   36.238   8.1486   71.279   8.2248   58.762   7.1063 0.000000 0.000000 
1 1 1   21   16    1 o   70.032   2.9474   47.547   3.9808   55.670   6.7716   43.257   4.9210   74.413   4.5500   65.651   3.7478 8.762405 5.894800 
1 1 1   21   16    2 o  143.009   2.0897  204.902   5.9754  201.726   8.3353  208.260   8.5707  141.871   2.9376  144.146   2.9729 -2.275238 4.179452 
1 1 1   21   16    3 o  206.603   2.7000  426.314   10.998  416.004   14.312  441.179   17.185  203.629   3.5143  209.577   4.1000 -5.947647 5.400056 
1 1 1   21   16    4 o  166.740   2.6592  276.765   8.3888  272.044   10.269  286.233   14.544  164.721   3.1171  168.760   4.3091 -4.039169 5.318338 
1 1 1   21   16    5 o  160.722   2.8243  245.907   8.6915  306.713   15.170  216.191   10.605  174.675   4.3423  146.768   3.6127 27.90656 5.648649 
1 1 1   21   16    6 o  204.872   2.8586  421.506   11.709  416.523   16.299  426.819   16.831  203.630   4.0021  206.113   4.0829 -2.482422 5.717261 
1 1 1   21   16    7 o  137.871   2.3800  190.189   6.5460  184.102   8.8913  197.393   9.6730  135.480   3.2814  140.263   3.4482 -4.783112 4.759997 
1 1 1   21   16    8 o  168.985   2.8759  275.368   9.2560  251.807   11.266  324.296   16.236  158.403   3.5562  179.567   4.5207 -21.16397 5.751863 
1 1 1   21   16    9 o  124.473   2.8453  155.145   6.7885  157.465   11.395  153.869   8.4522  125.111   4.5538  123.836   3.4127 1.275093 5.690641 
1 1 1   21   16   10 o   60.969   3.1365   38.184   3.7013   41.064   4.7851   33.894   5.8398   63.944   3.7416   57.993   5.0349 5.950325 6.272955 
1 1 1   21   16   11 o   68.657   2.5352   47.631   3.4502   49.931   4.6508   44.816   5.1451   70.534   3.2968   66.779   3.8523 3.754761 5.070455 
1 1 1   21   16   12 f   51.830   3.2249   27.527   3.2788   30.304   4.3831   23.998   4.9406   54.894   3.9923   48.765   5.0656 6.128532 6.449737 
1 1 1   21   16   13 o   49.827   3.2523   24.991   3.2153   24.845   4.2801   25.180   4.8711   49.682   4.3075   49.971   4.8740 -0.2881699 6.504616 
1 1 1   21   16   14 o   48.695   3.2847   24.199   3.1505   28.572   4.4134   19.654   4.4988   53.277   4.1419   44.113   5.0992 9.164543 6.569422 
1 1 1   21   16   15 o  119.175   2.1998  143.291   5.2077  149.325   7.0597  136.087   7.7131  121.974   2.8939  116.375   3.3139 5.598671 4.399628 
1 1 1   21   16   16 o   80.868   2.3935   65.647   3.8636   67.201   5.6710   64.300   5.2780   81.750   3.4685   79.987   3.2993 1.763206 4.787039 
1 1 1   21   16   17 o   81.294   2.1727   64.481   3.4798   54.885   4.4827   79.031   5.5200   73.909   3.0326   88.678   3.1124 -14.76902 4.345489 
1 1 1   21   16   18 o   54.465   2.8376   29.884   3.0875   28.399   4.2493   31.546   4.4937   53.035   4.0061   55.895   4.0198 -2.859428 5.675152 
1 1 1   21   16   19 o   29.163   5.2575   9.1548   3.0781   9.8820   4.4664   8.4970   4.2481   30.246   7.4277   28.081   7.4427 2.165409 10.51494 
1 1 1   21   16   20 o   42.298   3.3455   18.142   2.8229   17.451   3.8313   18.962   4.1753   41.436   4.6231   43.159   4.8371 -1.723042 6.691051 
1 1 1   21   16   21 o   60.496   2.4875   37.227   2.9929   39.463   4.1069   34.694   4.3706   62.489   3.2861   58.503   3.7353 3.986275 4.975039 
1 1 1   21   16   22 o   52.963   3.9037   30.185   3.3048   31.063   3.7310   26.989   7.1205   55.379   3.3686   50.547   7.0434 4.831646 7.807482 
1 1 1   21   16   23 o   76.112   2.0572   58.198   3.1052   55.374   4.0942   62.022   4.7646   74.000   2.7664   78.223   3.0455 -4.223785 4.114350 
1 1 1   21   16   24 o   35.500   3.8291   13.091   2.6448   12.675   3.3516   13.779   4.3059   34.937   4.7966   36.062   5.9701 -1.125099 7.658294 
1 1 1   21   16   25 o   33.020   4.2275   12.289   2.6437   14.720   3.5366   9.2107   3.9802   37.561   4.7079   28.478   7.0230 9.082577 8.454956 
1 1 1   21   16   26 o   17.598   5.0548   1.3560   2.9619  -1.5625   4.1734   4.3176   4.2042   14.522   6.5977   20.673   7.6598 -6.150791 10.10951 
1 1 1   21   16   27 o   33.382   4.3584   12.312   2.8433   11.040   3.8636   13.816   4.1993   31.162   6.4188   35.601   5.8977 -4.439493 8.716842 
1 1 1   21   16   28 o   22.184   5.3064   5.7639   3.0179   8.0199   3.9147   2.4590   4.7381   25.783   7.2755   18.584   7.7264 7.199684 10.61275 
1 1 1   21   16   29 o   18.281   5.1670   2.9563   2.8595   3.1923   3.9729   2.7026   4.1191   18.501   7.2982   18.061   7.3162 0.4402390 10.33397 
1 1 1   21   16   30 o   19.978   6.3670   1.9525   4.7484   2.2503   5.3766   0.8972   10.123   18.592   7.9988   21.364   9.9083 -2.771824 12.73402 
1 1 1   21   17    0 o   86.142   3.5355   78.470   5.7553   90.322   7.5023   61.520   8.9717   94.684   3.9769   77.600   5.8466 0.000000 0.000000 
1 1 1   21   17    1 o  130.726   2.0654  171.305   5.4000  171.687   7.6266  170.921   7.6469  130.873   2.9137  130.579   2.9281 0.2938385 4.130779 
1 1 1   21   17    2 o  149.447   2.2730  223.638   6.7368  226.692   10.243  221.309   8.9436  150.318   3.4070  148.575   3.0098 1.742416 4.546023 
1 1 1   21   17    3 o  108.631   2.3449  118.379   5.0941  117.843   7.2400  118.904   7.1689  108.386   3.3399  108.877   3.2922 -0.4913635 4.689748 
1 1 1   21   17    4 o   94.226   2.5581   84.894   4.6369  104.586   7.9877   74.885   5.6946  102.048   3.9137   86.404   3.2953 15.64361 5.116271 
1 1 1   21   17    5 o   83.046   4.5888   75.432   5.8912   60.864   12.962   79.225   6.6138   77.256   8.3889   88.836   3.7225 -11.57949 9.177691 
1 1 1   21   17    6 o   75.484   2.4814   57.174   3.7455   55.675   5.2741   58.699   5.3200   74.484   3.5405   76.485   3.4778 -2.000969 4.962859 
1 1 1   21   17    7 o  134.602   2.5996  182.690   6.8629  186.172   8.9225  177.645   10.739  136.233   3.2747  132.970   4.0382 3.263657 5.199102 
1 1 1   21   17    8 o  111.060   2.5304  119.427   5.2870  111.622   6.3721  136.671   9.4716  105.505   3.0198  116.614   4.0611 -11.10901 5.060761 
1 1 1   21   17    9 o   65.994   3.6461   45.087   4.6735   37.666   7.1376   50.656   6.1833   61.034   5.8472   70.954   4.3573 -9.920555 7.292203 
1 1 1   21   17   10 o   90.448   2.2409   82.142   4.0503   83.389   5.6382   80.812   5.8221   91.166   3.0923   89.731   3.2442 1.434662 4.481863 
1 1 1   21   17   11 o  136.079   2.2155  185.867   5.9912  185.401   8.9885  186.239   8.0368  135.898   3.3071  136.259   2.9491 -0.3607330 4.431018 
1 1 1   21   17   12 o   63.469   2.7000   40.115   3.4096   36.813   4.5489   44.350   5.1509   60.521   3.7581   66.417   3.8777 -5.896072 5.399973 
1 1 1   21   17   13 o   56.647   3.0310   32.893   3.3693   36.530   4.5248   28.367   5.0477   60.272   3.7537   53.022   4.7599 7.249287 6.061959 
1 1 1   21   17   14 o   78.541   2.4060   62.406   3.7479   65.858   5.0754   58.266   5.5582   80.976   3.1339   76.106   3.6516 4.869370 4.812036 
1 1 1   21   17   15 o   86.789   2.7144   80.266   4.4279  103.299   5.9917   52.551   6.5725  101.432   2.9536   72.146   4.5550 29.28581 5.428773 
1 1 1   21   17   16 o   95.436   2.2525   91.186   4.2756   94.951   6.4444   88.226   5.7144   97.167   3.3161   93.704   3.0492 3.463455 4.504920 
1 1 1   21   17   17 o   93.477   2.9314   83.281   4.8005   98.794   9.7970   78.380   5.5069   98.676   4.9642   88.278   3.1191 10.39822 5.862789 
1 1 1   21   17   18 f   81.834   2.4567   66.632   3.9700   73.238   6.2292   62.113   5.1518   85.164   3.6572   78.503   3.2812 6.660431 4.913393 
1 1 1   21   17   19 o   40.002   3.6877   16.233   2.9414   14.776   3.9953   17.958   4.3463   38.048   5.2504   41.956   5.1796 -3.907787 7.375331 
1 1 1   21   17   20 o   88.387   2.0533   78.736   3.6123   78.645   4.8751   78.846   5.3793   88.365   2.7585   88.410   3.0422 -0.4478455E-01 4.106655 
1 1 1   21   17   21 o   79.753   2.1734   62.768   3.3982   57.247   4.3234   71.692   5.4967   75.324   2.8699   84.183   3.2647 -8.858688 4.346813 
1 1 1   21   17   22 o   42.387   5.2582   25.649   3.2984   30.053   3.7480   10.523   6.9457   54.377   3.4463   30.397   9.9357 23.97968 10.51646 
1 1 1   21   17   23 o   68.018   2.5195   48.309   3.2664   51.316   4.1248   43.252   5.3489   71.154   2.8985   64.882   4.1220 6.271614 5.039048 
1 1 1   21   17   24 o   39.377   3.9154   16.440   3.0704   14.689   4.3169   18.233   4.3679   37.140   5.8117   41.613   5.2483 -4.473045 7.830729 
1 1 1   21   17   25 o   22.940   5.0971   5.9244   2.5813   5.9608   3.3524   5.8715   4.0454   22.975   6.8137   22.905   7.5827 0.6956100E-01 10.19426 
1 1 1   21   17   26 o   23.297   5.0119   6.3683   2.5480   7.0814   3.1719   5.0709   4.2782   24.928   6.3443   21.665   7.7604 3.263397 10.02371 
1 1 1   21   17   27 o   42.119   3.6682   18.864   3.0351   14.553   4.0711   24.258   4.5538   36.538   5.5712   47.700   4.7733 -11.16277 7.336360 
1 1 1   21   17   28 o   23.894   5.5556   6.4117   3.0615   4.3586   3.8847   9.7774   4.9737   20.026   7.3728   27.761   8.3127 -7.734947 11.11127 
1 1 1   21   17   29 o   21.208   5.6217   5.3587   3.2740   6.4117   4.0354   3.3303   5.6004   22.696   7.5732   19.721   8.3103 2.974455 11.24344 
1 1 1   21   17   30 o   29.553   7.2261   12.469   4.5828   10.980   5.1694   17.937   9.9053   28.124   8.4856   30.983   11.699 -2.858824 14.45224 
1 1 1   21   18    0 o  104.276   3.3624  109.207   6.9496  104.360   9.3170  115.287   10.434  101.695   4.6010  106.856   4.9044 0.000000 0.000000 
1 1 1   21   18    1 o  187.297   3.4100  352.913   12.767  369.565   18.273  337.031   17.845  191.625   4.7678  182.969   4.8765 8.655807 6.820017 
1 1 1   21   18    2 o  216.038   3.3229  460.393   13.808  502.949   23.363  437.546   17.118  223.398   5.2290  208.678   4.1016 14.72095 6.645722 
1 1 1   21   18    3 f  102.371   2.4525  105.195   5.0189  108.882   7.0958  101.504   7.0997  104.173   3.4058  100.569   3.5298 3.603905 4.904956 
1 1 1   21   18    4 o   89.471   2.4461   79.548   4.3247   75.587   5.6358   85.219   6.7445   86.808   3.2461   92.134   3.6602 -5.326668 4.892242 
1 1 1   21   18    5 o  126.259   2.6628  160.141   6.5828  160.333   8.4886  159.852   10.426  126.409   3.3576  126.110   4.1339 0.2990952 5.325630 
1 1 1   21   18    6 o   70.721   2.7540   49.813   3.8267   48.016   4.9286   52.542   6.0720   69.156   3.5634   72.287   4.2000 -3.130585 5.507941 
1 1 1   21   18    7 o   94.147   2.3995   89.995   4.4444   95.745   5.8987   82.444   6.7595   97.703   3.0187   90.591   3.7308 7.111893 4.799086 
1 1 1   21   18    8 o   53.363   3.2680   29.207   3.4125   35.292   4.7573   22.758   4.8979   59.240   4.0152   47.486   5.1571 11.75433 6.535923 
1 1 1   21   18    9 o   58.620   3.6800   34.091   4.1753   37.050   6.9500   32.420   5.2229   60.514   5.7424   56.725   4.6037 3.789322 7.360006 
1 1 1   21   18   10 o   62.624   3.4836   38.928   4.2107   41.914   7.0449   37.268   5.2521   64.401   5.4696   60.847   4.3158 3.554222 6.967251 
1 1 1   21   18   11 o   93.922   2.3353   87.987   4.3444   84.589   5.7119   92.651   6.6915   91.806   3.1108   96.037   3.4838 -4.231339 4.670557 
1 1 1   21   18   12 o   81.077   2.4646   65.305   3.9296   62.126   5.0601   70.136   6.2376   78.650   3.2168   83.504   3.7349 -4.853935 4.929258 
1 1 1   21   18   13 o   94.996   2.1321   90.254   4.0411   82.206   5.5367   99.429   5.9116   90.476   3.0597   99.516   2.9702 -9.039642 4.264264 
1 1 1   21   18   14 o   99.602   2.3720   99.353   4.7155  108.160   6.9020   91.643   6.4577  103.730   3.3269   95.473   3.3820 8.256859 4.744027 
1 1 1   21   18   15 o   53.094   3.4490   30.538   3.3979   39.765   4.5694   19.126   5.0820   62.842   3.6356   43.345   5.8622 19.49749 6.898074 
1 1 1   21   18   16 o   54.903   2.9076   30.044   3.1706   26.087   4.2237   35.152   4.7988   50.811   4.1564   58.995   4.0671 -8.184410 5.815217 
1 1 1   21   18   17 o   72.796   2.7594   47.542   3.7780   32.778   4.5690   79.454   6.7176   56.918   4.0137   88.673   3.7879 -31.75507 5.518844 
1 1 1   21   18   18 o  115.714   2.8906   0.0000   0.0000  ?   ?   134.734   6.6897  ?   ?   115.714   2.8906      ?      ? 
1 1 1   21   18   19 o   62.806   2.5793   40.600   3.1782   48.093   4.4107   32.509   4.5837   69.024   3.1951   56.589   4.0500 12.43460 5.158584 
1 1 1   21   18   20 f   34.974   4.1556   12.512   2.8093   10.363   3.6560   15.610   4.3899   31.097   6.0957   38.851   5.6496 -7.753782 8.311203 
1 1 1   21   18   21 o   67.407   2.3693   46.870   3.1369   51.984   4.2216   40.565   4.6873   71.692   2.9443   63.121   3.7130 8.571381 4.738664 
1 1 1   21   18   22 o   41.561   4.6406   21.233   3.0716   24.056   3.6089   13.813   5.8508   48.518   3.7192   34.604   8.5033 13.91434 9.281117 
1 1 1   21   18   23 f   52.498   2.9600   28.528   2.9427   28.703   3.6321   28.192   5.0202   53.005   3.4262   51.992   4.8279 1.013214 5.920062 
1 1 1   21   18   24 o   41.938   3.7392   18.351   3.0782   14.033   4.1284   23.757   4.6191   36.272   5.6909   47.603   4.8517 -11.33064 7.478331 
1 1 1   21   18   25 o   42.827   3.5143   20.390   2.8415   24.542   3.7553   14.830   4.3461   48.666   3.8582   36.988   5.8751 11.67837 7.028691 
1 1 1   21   18   26 o   32.241   4.4529   11.418   2.7322   9.5225   3.5095   14.336   4.3534   28.905   6.2478   35.577   6.3464 -6.672487 8.905745 
1 1 1   21   18   27 o   42.776   4.6339   20.669   3.6143   21.831   6.3249   20.105   4.4043   42.484   7.7297   43.068   5.1132 -0.5843010 9.267811 
1 1 1   21   18   28 o   17.829   5.2320   2.3910   3.0431   3.0086   3.8638   1.3820   4.9384   18.078   7.1764   17.579   7.6154 0.4996338 10.46402 
1 1 1   21   18   29 o   19.134   5.8471   2.8737   3.7237   4.1643   4.0237  -4.8267   9.8285   19.444   7.4227   18.823   9.0365 0.6209068 11.69422 
1 1 1   21   19    0 o  148.240   3.5627  219.530   10.408  232.892   16.217  210.172   13.571  151.987   5.3494  144.493   4.7070 0.000000 0.000000 
1 1 1   21   19    1 o  104.415   2.3529  109.409   4.9123  109.489   6.8672  109.326   7.0297  104.459   3.2870  104.372   3.3676 0.8634186E-01 4.705888 
1 1 1   21   19    2 o   23.852   5.7713   5.1392   3.3084   3.8638   4.3679   6.8554   5.0671   21.483   7.8268   26.221   8.4836 -4.738081 11.54257 
1 1 1   21   19    3 o   85.162   2.6054   71.341   4.2805   67.454   5.3228   78.454   7.2014   81.990   3.2460   88.335   4.0762 -6.345345 5.210760 
1 1 1   21   19    4 o   55.241   7.0806   41.177   4.5601   43.821   4.8525   21.198   13.339   66.047   3.6735   44.435   13.676 21.61261 14.16111 
1 1 1   21   19    5 o  123.290   3.9407  164.771   7.8462  173.786   8.9421  134.607   16.357  131.564   3.3984  115.015   7.1110 16.54955 7.881338 
1 1 1   21   19    6 o  151.005   2.4361  229.259   7.2999  267.655   10.498  193.316   10.157  163.302   3.2144  138.708   3.6614 24.59413 4.872178 
1 1 1   21   19    7 o  221.255   3.0763  491.899   13.599  514.755   19.771  471.372   18.736  226.117   4.3718  216.392   4.3292 9.724167 6.152593 
1 1 1   21   19    8 o  138.626   2.4796  192.910   6.8520  191.820   9.3071  194.199   10.125  138.222   3.3667  139.029   3.6412 -0.8075409 4.959167 
1 1 1   21   19    9 o  136.385   2.9485  184.690   7.7710  196.827   12.938  177.841   9.7195  139.742   4.6292  133.029   3.6531 6.712738 5.897066 
1 1 1   21   19   10 o  155.317   2.5473  241.901   7.8913  234.845   10.709  250.286   11.674  152.867   3.5026  157.768   3.6997 -4.900635 5.094699 
1 1 1   21   19   11 o  118.708   2.1463  140.724   5.0793  157.225   7.4775  126.588   6.9212  125.142   2.9876  112.275   3.0822 12.86715 4.292543 
1 1 1   21   19   12 o  135.789   2.2613  184.527   6.0777  190.165   9.3489  180.400   7.9985  137.537   3.3987  134.040   2.9836 3.496964 4.522514 
1 1 1   21   19   13 o   86.828   2.4065   73.912   4.1000   66.663   5.2214   85.569   6.6213   81.443   3.2055   92.213   3.5902 -10.77007 4.813034 
1 1 1   21   19   14 o   51.680   3.1517   26.814   3.2235   21.823   4.3813   32.704   4.7596   46.439   4.7173   56.921   4.1808 -10.48223 6.303336 
1 1 1   21   19   15 o   29.518   6.2359   9.4032   4.0028   7.4943   6.1582   10.800   5.2673   27.436   9.3555   31.600   8.2473 -4.163614 12.47176 
1 1 1   21   19   16 o   43.330   4.4775   18.939   3.8408   22.815   5.9228   16.125   5.0455   47.088   6.2890   39.572   6.3750 7.516308 8.955009 
1 1 1   21   19   17 o   67.446   2.9042   47.967   3.7535   35.243   5.6096   58.282   5.0508   58.865   4.7648   76.027   3.3217 -17.16230 5.808395 
1 1 1   21   19   18 o   42.113   3.8726   18.986   3.0072   25.697   4.2616   12.330   4.2442   50.275   4.2383   33.951   6.4826 16.32424 7.745100 
1 1 1   21   19   19 o   65.559   2.6141   43.634   3.4132   43.286   5.0510   43.927   4.6304   65.273   3.8691   65.845   3.5161 -0.5719528 5.228105 
1 1 1   21   19   20 o   60.105   2.5623   37.383   3.0238   42.422   4.1104   31.440   4.4640   64.713   3.1759   55.497   4.0219 9.216633 5.124617 
1 1 1   21   19   21 o   47.093   3.4712   23.667   3.0044   24.853   3.6582   21.211   5.2658   49.325   3.7083   44.862   5.8689 4.462975 6.942347 
1 1 1   21   19   22 o   20.941   5.0621   4.5260   2.7519   6.5596   3.4726   1.0930   4.5119   24.234   6.8569   17.647   7.4488 6.587067 10.12428 
1 1 1   21   19   23 o   45.331   3.1585   21.779   2.7791   23.538   3.6244   19.269   4.3295   47.840   3.7881   42.823   5.0551 5.016304 6.316917 
1 1 1   21   19   24 o   22.866   5.3961   5.9257   2.8996   6.2757   3.9455   5.5146   4.2758   23.397   7.4776   22.335   7.7819 1.061403 10.79229 
1 1 1   21   19   25 o   30.398   4.6596   10.159   2.7229   8.0273   3.4902   13.475   4.3525   26.379   6.6203   34.418   6.5588 -8.038984 9.319156 
1 1 1   21   19   26 o   32.771   4.5542   12.496   2.8870   13.795   3.8537   10.834   4.3584   35.553   5.4197   29.989   7.3204 5.563353 9.108370 
1 1 1   21   19   27 o   15.658   4.8530   0.0607   3.0071   1.9683   3.7962  -3.1523   4.9269   16.883   6.9598   14.433   6.7652 2.449790 9.706018 
1 1 1   21   19   28 f   26.239   5.6379   8.7306   3.1487   8.1179   3.9921   9.7392   5.1221   25.434   7.4028   27.044   8.5055 -1.610064 11.27589 
1 1 1   21   20    0 o   70.995   3.9319   49.909   5.1452   47.132   6.1705   56.243   9.3208   68.072   4.5744   73.918   6.3964 0.000000 0.000000 
1 1 1   21   20    1 o   81.008   2.3693   66.026   3.8292   70.696   5.3833   61.243   5.4479   83.927   3.2071   78.089   3.4883 5.838181 4.738507 
1 1 1   21   20    2 o   71.158   2.4917   50.828   3.5441   53.309   5.0740   48.465   4.9523   72.856   3.4822   69.460   3.5649 3.395660 4.983382 
1 1 1   21   20    3 o   75.239   3.0770   59.618   4.2511   64.487   5.2115   49.935   7.3492   80.153   3.2510   70.325   5.2252 9.828720 6.153979 
1 1 1   21   20    4 o   55.099   3.9085   31.349   3.8716   32.265   4.6046   29.139   7.1524   56.637   4.0650   53.560   6.6769 3.076962 7.817001 
1 1 1   21   20    5 f   87.888   3.1696   73.443   4.9413   68.834   5.7028   87.327   9.8974   82.793   3.4440   92.984   5.3221 -10.19112 6.339272 
1 1 1   21   20    6 o   93.997   2.4059   89.570   4.4779   97.374   6.1038   80.474   6.5894   98.507   3.0981   89.488   3.6818 9.019333 4.811844 
1 1 1   21   20    7 o  150.871   2.6937  229.879   8.0727  219.177   11.974  238.795   10.930  147.582   4.0568  154.160   3.5450 -6.577652 5.387493 
1 1 1   21   20    8 o   89.564   2.4260   81.440   4.2790   86.243   5.6838   75.157   6.5009   92.688   3.0661   86.441   3.7603 6.246269 4.851902 
1 1 1   21   20    9 o   53.602   4.5575   29.203   4.2720   29.375   8.4055   29.143   4.9604   53.472   7.8597   53.731   4.6159 -0.2591629 9.114907 
1 1 1   21   20   10 o  162.050   3.3556  265.332   10.867  264.464   15.666  266.136   15.087  161.761   4.8424  162.339   4.6466 -0.5787964 6.711193 
1 1 1   21   20   11 o   64.082   2.9922   40.939   3.7294   39.460   4.7128   43.418   6.1002   62.607   3.7638   65.556   4.6526 -2.949310 5.984391 
1 1 1   21   20   12 o   53.738   3.0468   29.224   3.2530   29.805   4.3826   28.512   4.8545   54.366   4.0307   53.110   4.5702 1.255608 6.093688 
1 1 1   21   20   13 o   26.381   5.2849   7.5035   3.1500   10.618   4.1513   3.2767   4.8362   31.595   6.7655   21.167   8.1209 10.42859 10.56986 
1 1 1   21   20   14 o   46.261   3.8839   23.878   3.1131   34.457   4.3147   12.392   4.4960   58.425   3.6926   34.097   6.8341 24.32798 7.767897 
1 1 1   21   20   15 o   49.545   3.2174   24.546   3.1584   22.318   4.1360   27.662   4.8917   46.911   4.4084   52.179   4.6874 -5.268009 6.434735 
1 1 1   21   20   16 o   73.740   2.5162   53.957   3.6549   69.125   5.5462   42.313   4.8593   82.783   3.3498   64.697   3.7554 18.08626 5.032356 
1 1 1   21   20   17 o   38.265   5.2391   16.887   3.5715   12.628   6.3556   18.852   4.3177   33.625   9.1910   42.905   5.0317 -9.280140 10.47818 
1 1 1   21   20   18 o   35.277   4.2677   13.676   2.8290   17.540   3.8829   9.3039   4.1301   41.395   4.6900   29.159   7.1315 12.23615 8.535470 
1 1 1   21   20   19 o   52.220   2.7831   27.854   2.8853   28.161   3.8677   27.469   4.3328   52.610   3.6758   51.829   4.1799 0.7808762 5.566226 
1 1 1   21   20   20 o   70.403   2.6390   50.128   3.6923   43.145   4.9696   58.732   5.5164   64.948   3.8259   75.859   3.6359 -10.91122 5.278004 
1 1 1   21   20   21 o   23.233   5.4651   6.0392   2.8939   6.9078   3.3310   3.3658   5.8440   24.901   6.5862   21.564   8.7230 3.337414 10.93013 
1 1 1   21   20   22 o   51.586   3.2221   27.829   3.2930   28.845   4.4216   26.563   4.9347   52.806   4.1866   50.366   4.8988 2.439999 6.444107 
1 1 1   21   20   23 o   34.883   4.7787   13.990   3.1866   15.387   4.1607   12.006   4.9561   37.905   5.4882   31.860   7.8245 6.045250 9.557352 
1 1 1   21   20   24 o   22.597   5.4209   5.6625   2.9980   3.8476   4.2088   7.5319   4.2716   19.953   7.5989   25.242   7.7332 -5.289606 10.84180 
1 1 1   21   20   25 o   22.556   5.1236   5.3918   2.7098   2.9691   3.5063   8.9844   4.2698   17.902   6.9036   27.210   7.5726 -9.308504 10.24718 
1 1 1   21   20   26 o   36.715   4.0456   14.742   2.9535   13.266   3.9320   16.653   4.4742   34.661   5.6721   38.770   5.7702 -4.109085 8.091230 
1 1 1   21   20   27 o   21.852   5.5538   5.8350   3.0503   6.1104   3.7913   5.3296   5.1361   22.278   7.3407   21.426   8.3362 0.8515816 11.10759 
1 1 1   21   20   28 o   35.306   5.7897   17.109   4.0916   13.493   6.4714   19.517   5.2811   30.077   9.5730   40.534   6.5145 -10.45704 11.57930 
1 1 1   21   21    0 o  113.599   3.1015  129.706   6.8241  128.513   8.6638  131.656   11.076  113.015   3.8428  114.183   4.8692 0.000000 0.000000 
1 1 1   21   21    1 o   65.358   2.6306   42.867   3.4358   44.851   4.9801   41.064   4.7463   66.799   3.7277   63.918   3.7128 2.880798 5.261254 
1 1 1   21   21    2 o   57.930   3.7444   34.686   3.8981   35.755   4.6368   32.111   7.1983   59.626   3.8883   56.234   6.4002 3.391174 7.488777 
1 1 1   21   21    3 o   72.072   3.1166   52.823   4.1450   53.637   5.0023   51.040   7.4045   73.072   3.4228   71.071   5.2092 2.000832 6.233117 
1 1 1   21   21    4 o   76.919   2.3696   59.294   3.6391   57.215   4.9739   61.689   5.3384   75.477   3.2950   78.361   3.4063 -2.884300 4.739169 
1 1 1   21   21    5 o  105.868   2.2749  112.498   4.8150  115.011   6.9231  110.144   6.7011  107.010   3.2348  104.726   3.1994 2.283661 4.549716 
1 1 1   21   21    6 o  163.177   2.5580  267.736   8.3434  266.159   11.589  269.432   12.021  162.693   3.5618  163.661   3.6725 -0.9688416 5.116015 
1 1 1   21   21    7 o  117.854   2.2616  139.829   5.3173  134.393   7.7039  144.775   7.3482  115.638   3.3310  120.069   3.0600 -4.430573 4.523211 
1 1 1   21   21    8 o   89.578   2.3121   80.771   4.1344   83.587   5.7411   77.737   5.9589   91.219   3.1469   87.937   3.3882 3.281624 4.624132 
1 1 1   21   21    9 o   86.366   2.2193   72.533   3.7692   61.571   4.8288   89.627   6.0298   78.290   3.0839   94.442   3.1923 -16.15267 4.438658 
1 1 1   21   21   10 o   77.086   2.4158   59.777   3.7215   62.932   5.2974   56.703   5.2293   79.103   3.3484   75.068   3.4830 4.034615 4.831499 
1 1 1   21   21   11 o   68.767   2.7917   46.926   3.7589   44.164   4.7878   51.364   6.0689   66.219   3.6151   71.316   4.2549 -5.096176 5.583337 
1 1 1   21   21   12 f  105.483   2.3562  113.153   4.8732  118.263   6.3820  106.007   7.5470  108.449   2.9424  102.517   3.6809 5.932259 4.712368 
1 1 1   21   21   13 o   78.720   3.3191   67.518   4.8364   87.591   6.4791   42.259   7.2680   93.180   3.4767   64.261   5.6550 28.91869 6.638275 
1 1 1   21   21   14 o   88.940   2.5877   79.742   4.5988   84.232   6.6567   75.643   6.3609   91.335   3.6441   86.546   3.6749 4.789063 5.175345 
1 1 1   21   21   15 o   98.818   3.1931   98.899   6.2762  114.278   9.1670   85.329   8.6109  106.091   4.3204   91.546   4.7030 14.54475 6.386240 
1 1 1   21   21   16 o   82.297   2.2494   68.002   3.6591   54.699   4.9793   83.622   5.3953   73.543   3.3853   91.051   2.9628 -17.50787 4.498706 
1 1 1   21   21   17 o   50.569   3.7560   26.793   3.5905   24.958   6.0464   27.793   4.4624   48.942   6.1772   52.197   4.2746 -3.255859 7.511939 
1 1 1   21   21   18 o   23.640   5.1699   5.7272   2.7255   3.9763   3.5819   8.1353   4.2006   20.204   7.1144   27.076   7.5030 -6.872150 10.33975 
1 1 1   21   21   19 o   74.327   2.1531   55.187   3.1557   51.242   4.0777   61.078   4.9828   71.127   2.8665   77.527   3.2136 -6.400520 4.306275 
1 1 1   21   21   20 o   54.605   2.8123   31.104   2.8971   32.143   3.5884   29.159   4.9096   56.196   3.1927   53.014   4.6305 3.181629 5.624521 
1 1 1   21   21   21 o   60.307   3.2461   39.030   3.7707   44.044   4.9484   32.088   5.8229   65.454   3.7801   55.159   5.2782 10.29535 6.492196 
1 1 1   21   21   22 o   24.131   5.0618   5.9140   2.5875   3.8840   3.1839   9.8624   4.4405   19.276   6.7153   28.986   7.5758 -9.709654 10.12363 
1 1 1   21   21   23 o   39.712   3.5958   16.423   2.7731   15.300   3.4795   18.377   4.5909   38.130   4.5627   41.294   5.5589 -3.163391 7.191625 
1 1 1   21   21   24 o   40.532   4.0679   17.970   3.2566   17.744   4.2803   18.280   5.0182   40.509   5.2831   40.554   6.1871 -0.4495239E-01 8.135807 
1 1 1   21   21   25 f   25.464   5.1298   7.6862   2.6826   7.0383   3.4140   8.7319   4.3369   24.336   6.7709   26.591   7.7082 -2.255762 10.25970 
1 1 1   21   21   26 o   38.241   3.9211   16.327   2.9697   16.475   3.9585   16.136   4.4912   38.739   5.1092   37.744   5.9496 0.9945068 7.842296 
1 1 1   21   21   27 o   34.318   5.4167   14.369   3.3788   13.733   3.9812   16.006   6.3889   34.798   5.7203   33.837   9.2000 0.9614754 10.83335 
1 1 1   21   22    0 o  118.229   3.0764  142.613   7.1373  152.629   9.5122  129.710   10.797  123.156   3.8702  113.302   4.7831 0.000000 0.000000 
1 1 1   21   22    1 o   72.080   3.0960   51.975   4.2080   51.138   5.1361   53.684   7.3392   71.304   3.6015   72.856   5.0368 -1.552505 6.191945 
1 1 1   21   22    2 o  136.595   2.3505  187.120   6.4124  194.695   9.3766  180.464   8.7890  139.178   3.3686  134.013   3.2792 5.164948 4.701089 
1 1 1   21   22    3 o   42.175   3.7971   17.809   3.1834   15.605   4.2557   20.608   4.7967   39.242   5.4224   45.108   5.3170 -5.865517 7.594219 
1 1 1   21   22    4 o  136.619   2.4084  186.577   6.5579  175.410   8.8355  200.276   9.7857  132.106   3.3441  141.132   3.4669 -9.026733 4.816869 
1 1 1   21   22    5 f   97.315   2.3640   94.961   4.5396   93.810   5.9367   96.582   7.0444   96.645   3.0714   97.985   3.5946 -1.339500 4.728085 
1 1 1   21   22    6 o   82.439   2.4866   67.945   4.0401   66.016   5.2493   70.747   6.3279   81.049   3.2384   83.829   3.7743 -2.779785 4.973171 
1 1 1   21   22    7 o   43.046   3.8160   18.974   3.2347   19.973   4.2890   17.656   4.9258   44.434   4.8263   41.658   5.9122 2.776218 7.632011 
1 1 1   21   22    8 o   86.047   2.4865   75.130   4.2347   79.825   5.7107   69.395   6.3119   89.105   3.2045   82.989   3.8029 6.115601 4.972962 
1 1 1   21   22    9 o  101.691   2.5014  104.293   5.0581   90.410   7.0751  118.807   7.2340   94.717   3.7348  108.664   3.3286 -13.94705 5.002877 
1 1 1   21   22   10 o   39.928   4.0920   16.036   3.2016   15.122   4.0865   17.488   5.1517   38.544   5.3010   41.311   6.2352 -2.766888 8.184070 
1 1 1   21   22   11 o  101.886   2.1165  104.529   4.3083  110.378   6.1105   98.747   6.0755  104.738   2.9170   99.034   3.0674 5.703995 4.232943 
1 1 1   21   22   12 o   62.202   2.7580   39.507   3.3962   43.576   4.6596   34.896   4.9603   65.712   3.5454   58.692   4.2257 7.020100 5.516020 
1 1 1   21   22   13 o   71.655   2.5484   52.687   3.5580   66.394   5.0412   39.082   5.0223   81.183   3.1048   62.127   4.0420 19.05518 5.096807 
1 1 1   21   22   14 o   63.667   2.8250   40.679   3.5726   34.796   4.8025   47.970   5.3460   58.543   4.1017   68.791   3.8857 -10.24825 5.649992 
1 1 1   21   22   15 o   46.326   3.7650   23.970   3.1578   28.327   3.9778   16.545   5.1930   52.839   3.7641   39.812   6.5218 13.02622 7.530083 
1 1 1   21   22   16 o   37.452   4.3025   15.808   2.9506   20.772   3.9889   9.8098   4.3848   45.072   4.4250   29.833   7.3801 15.23898 8.605024 
1 1 1   21   22   17 o   33.121   5.2456   11.855   3.3278   14.159   5.3719   10.420   4.2391   35.561   7.7675   30.680   7.0520 4.880558 10.49115 
1 1 1   21   22   18 o   56.510   2.6705   32.614   2.9980   32.271   4.0061   33.050   4.5197   56.243   3.5614   56.778   3.9801 -0.5349236 5.340927 
1 1 1   21   22   19 o   25.015   4.8798   6.6524   2.5429   4.7135   3.2983   9.4939   3.9930   20.981   6.8468   29.048   6.9548 -8.066805 9.759537 
1 1 1   21   22   20 o   20.966   6.0711   3.3211   2.9803   3.5483   3.1578   1.4682   9.0164   18.856   6.6759   23.075   10.142 -4.218506 12.14227 
1 1 1   21   22   21 o   43.676   4.2537   22.072   2.9540   23.272   3.4077   18.447   5.9252   47.533   3.5846   39.820   7.7154 7.712742 8.507422 
1 1 1   21   22   22 o   41.876   3.6760   15.966   2.7012   13.361   3.0617   25.118   5.7380   35.739   4.2835   48.014   5.9753 -12.27520 7.352058 
1 1 1   21   22   23 o   29.535   4.8032   9.4222   2.6738   7.5602   3.2626   13.231   4.6663   25.564   6.3916   33.505   7.1715 -7.940969 9.606435 
1 1 1   21   22   24 o   26.675   5.4462   8.7789   3.0608   8.7802   4.1665   8.7773   4.5115   26.785   7.4889   26.564   7.9095 0.2213516 10.89242 
1 1 1   21   22   25 o   27.832   5.2199   8.8322   2.8058   7.2199   3.3882   12.351   5.0054   24.489   6.7181   31.175   7.9910 -6.685976 10.43980 
1 1 1   21   22   26 o   20.772   5.4319   5.1330   2.9870   5.8664   3.6418   3.6255   5.2214   21.875   7.1945   19.669   8.1400 2.206774 10.86374 
1 1 1   21   23    0 o   58.658   7.4593   38.639   7.3306   37.300   12.604   39.324   9.0116   56.388   12.845   60.928   7.5878 0.000000 0.000000 
1 1 1   21   23    1 o   78.591   2.4549   61.695   3.8087   76.825   5.6375   48.990   5.1660   87.426   3.2242   69.757   3.7029 17.66885 4.909871 
1 1 1   21   23    2 o   94.063   2.1820   88.746   4.1014   84.696   5.6654   93.206   5.9453   91.812   3.0853   96.314   3.0864 -4.501831 4.364058 
1 1 1   21   23    3 o  115.762   2.2194  134.340   5.1105  137.836   7.6800  131.562   6.8462  117.083   3.2797  114.440   2.9912 2.643341 4.438894 
1 1 1   21   23    4 o   55.664   2.9678   31.362   3.2913   32.612   4.5207   29.952   4.8013   56.874   3.9744   54.454   4.4086 2.419926 5.935574 
1 1 1   21   23    5 f   69.827   2.5269   48.549   3.5089   43.773   4.6744   54.715   5.3109   65.940   3.5445   73.714   3.6023 -7.774826 5.053745 
1 1 1   21   23    6 o   72.920   2.6294   53.542   3.7833   53.327   4.9570   53.841   5.8551   72.790   3.4050   73.050   4.0076 -0.2594376 5.258777 
1 1 1   21   23    7 o   27.578   5.3792   7.9224   3.0478   6.6290   4.0056   9.7007   4.6968   25.119   7.4476   30.038   7.7638 -4.919670 10.75844 
1 1 1   21   23    8 o   87.600   2.4076   76.773   4.2020   70.496   5.6537   84.519   6.2807   83.635   3.3800   91.565   3.4296 -7.930649 4.815232 
1 1 1   21   23    9 o   90.036   2.3779   81.767   4.2664   82.133   5.8003   81.336   6.2975   90.287   3.2122   89.784   3.5071 0.5033951 4.755765 
1 1 1   21   23   10 o   96.694   4.3156  123.128   5.9768   55.716   11.868  146.033   6.9181   72.905   8.1396  120.483   2.8710 -47.57797 8.631117 
1 1 1   21   23   11 o  107.315   2.0885  115.036   4.4648  126.801   6.6815  105.544   6.0015  112.229   2.9767  102.401   2.9304 9.828026 4.177090 
1 1 1   21   23   12 o   74.379   2.5013   55.865   3.6303   40.723   4.9503   73.485   5.3399   63.396   3.9042   85.362   3.1278 -21.96556 5.002605 
1 1 1   21   23   13 o   48.215   3.1846   23.604   3.0608   21.117   4.1846   26.466   4.4885   45.476   4.6009   50.954   4.4045 -5.478863 6.369288 
1 1 1   21   23   14 o   19.817   5.1279   3.4474   2.6540   2.8665   3.6006   4.1385   3.9272   18.721   7.0580   20.912   7.4408 -2.191278 10.25574 
1 1 1   21   23   15 o   16.124   4.8192  -0.0785   2.7396  -2.0164   3.6556   2.4045   4.1379   13.463   6.1320   18.786   7.4362 -5.322307 9.638446 
1 1 1   21   23   16 o   52.857   2.9220   27.654   2.9961   24.842   3.7331   32.744   5.0224   49.319   3.7846   56.396   4.4528 -7.076733 5.843900 
1 1 1   21   23   17 o   41.407   3.7878   17.843   3.0832   22.603   4.5474   13.793   4.1946   46.651   4.8739   36.164   5.7995 10.48717 7.575583 
1 1 1   21   23   18 o   24.991   4.7549   7.2987   2.5691   9.5992   3.3479   4.0036   4.0068   29.614   5.8611   20.367   7.4889 9.246431 9.509727 
1 1 1   21   23   19 o   35.209   4.3247   14.296   2.6988   15.741   3.3003   11.380   4.6886   38.984   4.2329   31.434   7.5428 7.549833 8.649344 
1 1 1   21   23   20 o   20.947   5.4743   4.5245   2.7867   5.0044   3.1346   2.7149   6.0865   21.168   6.6530   20.726   8.6952 0.4413280 10.94851 
1 1 1   21   23   21 o   21.192   5.2810   2.3024   2.6911  -0.2386   3.0919   10.243   5.4656   13.540   5.9454   28.845   8.7298 -15.30436 10.56206 
1 1 1   21   23   22 o   21.869   4.9038   4.7548   2.3435   3.0800   2.8442   8.2962   4.1359   17.470   6.3206   26.268   7.4994 -8.798792 9.807678 
1 1 1   21   23   23 o   23.667   5.3458   6.8813   2.8012   7.3916   3.3459   5.6851   5.1223   25.020   6.5932   22.314   8.4166 2.705833 10.69157 
1 1 1   21   23   24 o   18.516   5.1557   3.2456   2.9001   4.6404   3.5017   0.1994   5.1747   20.111   7.0389   16.920   7.5352 3.190969 10.31147 
1 1 1   21   23   25 o   44.265   3.6490   20.582   3.1106   17.985   3.8272   25.637   5.3394   40.702   4.7015   47.828   5.5819 -7.125759 7.298055 
1 1 1   21   24    0 o  107.890   5.0518  119.378   10.767  116.190   14.561  123.224   15.993  106.383   6.9029  109.397   7.3778 0.000000 0.000000 
1 1 1   21   24    1 o   95.403   2.4148   90.693   4.5831   81.476   6.1223  102.443   6.9124   89.949   3.4032  100.856   3.4268 -10.90723 4.829607 
1 1 1   21   24    2 o  145.091   2.8961  210.747   7.9715  218.887   13.750  206.626   9.7835  146.954   4.6782  143.227   3.4154 3.726349 5.792274 
1 1 1   21   24    3 o  141.036   2.8798  198.898   7.6502  207.444   13.401  194.765   9.3178  143.017   4.6849  139.054   3.3504 3.962967 5.759685 
1 1 1   21   24    4 o   42.317   3.7297   18.214   3.1519   17.669   4.3178   18.836   4.6115   41.653   5.1830   42.980   5.3648 -1.326519 7.459499 
1 1 1   21   24    5 o   92.992   3.1026   82.559   4.9459   97.838   10.424   78.119   5.6186   97.921   5.3225   88.064   3.1901 9.857559 6.205266 
1 1 1   21   24    6 o   57.262   2.9481   33.049   3.3150   42.330   4.8927   25.172   4.5073   64.724   3.7797   49.800   4.5253 14.92406 5.896139 
1 1 1   21   24    7 f   59.144   2.9304   35.228   3.4565   32.112   4.7044   38.885   5.0956   56.311   4.1772   61.977   4.1109 -5.666630 5.860713 
1 1 1   21   24    8 o   23.262   5.3328   4.9634   3.0880   8.6339   4.4140   1.4449   4.3216   28.291   7.6269   18.232   7.4555 10.05983 10.66558 
1 1 1   21   24    9 o   73.831   2.5112   55.060   3.6857   54.969   5.5200   55.133   4.9509   73.736   3.7431   73.926   3.3486 -0.1902313 5.022325 
1 1 1   21   24   10 o   80.461   3.2785   63.343   4.4554   71.015   9.4688   61.162   5.0494   83.079   5.6987   77.843   3.2433 5.236221 6.556974 
1 1 1   21   24   11 o   48.478   3.4568   24.009   3.2664   31.716   4.8130   17.427   4.4475   55.803   4.3125   41.152   5.4037 14.65079 6.913540 
1 1 1   21   24   12 o   57.503   3.0665   33.234   3.4959   37.579   5.3975   30.093   4.5885   60.664   4.4487   54.342   4.2218 6.322063 6.133063 
1 1 1   21   24   13 o   51.833   2.8355   27.070   2.9156   25.085   3.8381   29.777   4.4831   49.647   3.8654   54.019   4.1496 -4.372154 5.670969 
1 1 1   21   24   14 o   38.665   3.5995   15.472   2.7811   14.628   3.8639   16.380   4.0061   37.557   5.1441   39.772   5.0363 -2.214649 7.199028 
1 1 1   21   24   15 o   39.222   3.6492   16.078   2.8407   16.498   3.8241   15.560   4.2433   39.904   4.7916   38.539   5.5053 1.365536 7.298445 
1 1 1   21   24   16 o   48.869   2.8628   24.628   2.7334   24.954   3.5255   24.136   4.3280   49.424   3.5666   48.314   4.4790 1.109825 5.725545 
1 1 1   21   24   17 o   35.177   4.5558   13.292   3.1162   11.465   4.1008   15.789   4.7937   32.041   6.6243   38.312   6.2561 -6.270752 9.111560 
1 1 1   21   24   18 o   18.901   4.6786   3.3581   2.4892   5.8099   3.1217  -0.9223   4.1247   22.765   6.5205   15.037   6.7112 7.727609 9.357219 
1 1 1   21   24   19 o   22.895   5.2935   6.1870   2.7811   7.1500   3.2261   3.4011   5.4874   25.063   6.4101   20.726   8.4260 4.336655 10.58707 
1 1 1   21   24   20 o   31.193   4.9247   11.509   2.7804   12.051   3.2671   10.084   5.2948   33.718   4.8446   28.668   8.5755 5.050657 9.849312 
1 1 1   21   24   21 o   17.807   5.1582   2.3544   2.8988   3.8719   3.1995  -4.5984   6.8486   19.017   6.7212   16.597   7.8264 2.420561 10.31641 
1 1 1   21   24   22 o   38.449   4.2210   16.496   2.8478   16.327   3.3844   16.905   5.2705   39.244   4.3120   37.654   7.2577 1.590073 8.442009 
1 1 1   21   24   23 o   23.043   5.8068   5.9772   3.6048   9.9804   5.2444   2.3917   4.9633   27.577   8.5932   18.509   7.8125 9.068285 11.61366 
1 1 1   21   24   24 o   27.652   5.2382   8.6338   2.7699   6.9119   3.2947   12.785   5.1156   23.874   6.6545   31.431   8.0915 -7.557022 10.47639 
1 1 1   21   25    0 o   18.667   7.6777   4.0354   4.0400   3.1164   4.6342   6.9457   8.2466   15.525   9.0871   21.810   12.378 0.000000 0.000000 
1 1 1   21   25    1 o   29.102   5.8792   9.6218   3.5192   6.1060   6.7094   10.956   4.1334   26.181   9.6813   32.023   6.6731 -5.842745 11.75832 
1 1 1   21   25    2 o   28.038   5.1518   8.4630   2.9184   8.9016   4.1493   8.0336   4.1056   28.742   7.2214   27.335   7.3496 1.407408 10.30365 
1 1 1   21   25    3 o   86.984   2.2875   75.715   3.9591   81.289   5.9776   71.360   5.2842   89.797   3.3284   84.172   3.1390 5.625183 4.575050 
1 1 1   21   25    4 o   50.407   3.2487   25.710   3.2683   27.324   4.8170   24.333   4.4489   51.859   4.6443   48.956   4.5438 2.903584 6.497410 
1 1 1   21   25    5 o   78.614   2.4295   62.165   3.8125   57.233   5.2423   67.703   5.5547   75.305   3.4807   81.923   3.3902 -6.618248 4.858912 
1 1 1   21   25    6 o   43.540   3.6229   19.588   3.1020   20.921   4.1235   17.850   4.7083   45.363   4.5450   41.717   5.6432 3.645859 7.245889 
1 1 1   21   25    7 o   52.679   3.0831   27.959   3.2132   26.568   4.2029   29.915   4.9850   51.165   4.1071   54.192   4.5994 -3.026474 6.166254 
1 1 1   21   25    8 o   23.251   5.2282   5.3755   2.7989   3.4847   3.7684   7.7018   4.1800   19.868   7.2668   26.635   7.5186 -6.767035 10.45638 
1 1 1   21   25    9 o   27.747   5.0906   8.4106   2.8485   8.5379   3.9149   8.2675   4.1524   27.988   7.0039   27.507   7.3893 0.4812603 10.18123 
1 1 1   21   25   10 o   23.907   5.7103   5.9608   3.3393   2.9204   5.6508   7.5923   4.1394   21.445   8.6176   26.370   7.4944 -4.924938 11.42058 
1 1 1   21   25   11 f   33.392   4.3526   11.776   2.8231   9.2776   3.8485   14.686   4.1538   29.142   6.7332   37.642   5.5176 -8.499660 8.705177 
1 1 1   21   25   12 o   34.847   3.9766   12.561   2.6807   10.323   3.5313   15.605   4.1182   30.939   5.9182   38.755   5.3131 -7.816921 7.953253 
1 1 1   21   25   13 o   29.854   4.6061   9.8801   2.6495   10.284   3.4814   9.3248   4.0844   30.821   5.8594   28.887   7.1085 1.933563 9.212140 
1 1 1   21   25   14 o   17.899   5.1816   1.3345   2.9233   3.4714   4.6912  -0.0220   3.7378   20.509   7.9696   15.288   6.6243 5.221288 10.36315 
1 1 1   21   25   15 o   32.736   4.1928   11.396   2.6267   10.748   3.3520   12.428   4.2283   31.983   5.2403   33.489   6.5466 -1.505955 8.385620 
1 1 1   21   25   16 o   50.254   2.7091   25.003   2.6698   19.980   3.4262   32.768   4.2598   44.049   3.8891   56.459   3.7725 -12.41030 5.418193 
1 1 1   21   25   17 o   52.368   3.4431   28.817   3.4297   28.663   4.2454   29.107   5.8192   52.582   4.0370   52.155   5.5788 0.4273300 6.886212 
1 1 1   21   25   18 o   21.233   5.3462   4.8499   2.7537   5.1707   3.2938   4.1049   5.0188   21.456   6.8297   21.009   8.2268 0.4472942 10.69232 
1 1 1   21   25   19 o   42.166   5.0741   17.610   2.9905   16.431   3.2222   24.933   8.0316   39.684   4.0598   44.648   9.3007 -4.963703 10.14821 
1 1 1   21   25   20 o   27.431   5.2621   8.5569   2.6494   8.0453   3.0335   10.202   5.4397   26.583   5.8632   28.279   8.7397 -1.696114 10.52418 
1 1 1   21   25   21 o   29.510   5.7703   7.4449   2.9291   5.0197   3.2157   19.261   7.0980   20.823   6.7604   38.198   9.3532 -17.37525 11.54065 
1 1 1   21   25   22 o   74.013   3.0654   58.417   4.5323   56.302   6.2291   60.796   6.6068   72.644   4.2874   75.382   4.3822 -2.738022 6.130727 
1 1 1   21   25   23 o   20.910   5.7179   4.3553   3.6630   8.0940   5.1755   0.6030   5.1849   24.760   8.5678   17.061   7.5742 7.698252 11.43573 
1 1 1   21   26    0 o   44.827   6.2740   23.127   4.2173   23.455   4.8933   22.179   8.3155   47.284   5.2889   42.371   11.379 0.000000 0.000000 
1 1 1   21   26    1 o   61.537   3.4710   40.261   3.8022   35.077   6.9910   42.438   4.5308   58.287   5.9971   64.788   3.4967 -6.501213 6.942006 
1 1 1   21   26    2 o   24.638   5.1383   6.4233   2.7519   4.8477   3.8467   8.0750   3.9385   21.996   7.3941   27.281   7.1369 -5.285179 10.27654 
1 1 1   21   26    3 o   53.630   2.9338   28.399   3.1016   35.065   4.8951   23.929   4.0090   58.734   4.1673   48.526   4.1308 10.20781 5.867688 
1 1 1   21   26    4 o   86.917   2.2408   75.122   3.8566   68.410   5.0400   84.605   5.9906   82.333   3.0608   91.501   3.2735 -9.168579 4.481513 
1 1 1   21   26    5 o   60.273   2.6435   36.169   3.1558   31.946   4.1304   42.091   4.8913   56.137   3.6789   64.409   3.7971 -8.271633 5.286969 
1 1 1   21   26    6 o   21.374   5.0565   4.0559   2.7312   1.2460   3.7379   7.2745   4.0005   16.875   6.9227   25.872   7.3722 -8.997538 10.11303 
1 1 1   21   26    7 o   45.961   3.3336   20.805   2.9648   14.607   3.8355   30.007   4.6731   37.690   5.0882   54.232   4.3084 -16.54193 6.667249 
1 1 1   21   26    8 o   34.731   3.9932   12.593   2.6835   10.313   3.6508   15.273   3.9577   30.969   6.1119   38.493   5.1408 -7.524136 7.986435 
1 1 1   21   26    9 o   47.787   3.0330   23.375   2.8986   23.137   4.0786   23.617   4.1204   47.542   4.2895   48.033   4.2891 -0.4914093 6.065950 
1 1 1   21   26   10 o   21.599   5.7596   4.0369   3.1748   4.6458   5.8647   3.7844   3.7759   23.133   8.9269   20.065   7.2803 3.068932 11.51924 
1 1 1   21   26   11 o   21.427   4.7034   4.6322   2.5456   7.9036   3.4385   0.6648   3.7867   26.744   6.4861   16.109   6.8130 10.63469 9.406700 
1 1 1   21   26   12 o   33.246   4.1310   11.831   2.6775   10.536   3.7399   13.193   3.8351   31.009   6.2496   35.484   5.4040 -4.474363 8.262037 
1 1 1   21   26   13 o   16.649   4.8221   1.4445   2.5518   1.0388   3.4465   1.9369   3.7963   15.836   6.5871   17.462   7.0442 -1.626279 9.644214 
1 1 1   21   26   14 o   40.175   4.5896   17.507   2.9626   17.374   3.3647   17.967   6.2494   41.015   4.1018   39.336   8.2117 1.678387 9.179158 
1 1 1   21   26   15 o   17.655   5.0698   1.0725   2.6681  -0.5007   3.2050   4.6240   4.8155   13.614   6.0105   21.696   8.1660 -8.081949 10.13953 
1 1 1   21   26   16 o   19.773   5.4247   3.2101   3.1853   5.3947   4.4938   1.0042   4.5156   22.279   7.9563   17.266   7.3760 5.012985 10.84936 
1 1 1   21   26   17 o   23.928   5.4010   4.9697   2.9608   1.9494   3.5632   11.708   5.3220   16.852   6.8135   31.004   8.3821 -14.15229 10.80202 
1 1 1   21   26   18 o   23.016   5.2687   6.7572   2.8105   8.0453   3.0516  -0.4396   7.2131   26.679   5.8775   19.353   8.7460 7.326296 10.53744 
1 1 1   21   26   19 o   33.692   4.6728   11.977   2.4969   11.226   2.7753   15.168   5.7196   32.589   4.2580   34.795   8.3193 -2.205811 9.345679 
1 1 1   21   26   20 o   17.115   5.3607   0.1008   3.6088  -1.1509   4.7691   1.7778   5.5201   15.501   7.0451   18.729   8.0817 -3.228071 10.72135 
1 1 1   21   26   21 o   30.354   6.7908   12.354   4.4080   10.537   5.3852   16.044   7.6735   28.003   8.7041   32.704   10.426 -4.701303 13.58161 
1 1 1   21   26   22 o   17.462   5.7046  -2.2088   4.2430  -4.8655   5.0961   3.7946   7.6608   13.575   6.5146   21.349   9.3665 -7.773671 11.40926 
1 1 1   21   27    0 o   29.706   7.0340   13.140   3.8579   14.747   4.4776   8.5114   7.6003   36.340   6.8495   23.072   12.288 0.000000 0.000000 
1 1 1   21   27    1 o   53.234   2.8485   28.700   3.0237   26.909   4.0885   30.861   4.4924   51.423   3.9753   55.044   4.0807 -3.621330 5.697001 
1 1 1   21   27    2 f   75.296   3.3418   54.162   4.3226   66.141   9.1246   50.695   4.9083   79.869   5.7122   70.722   3.4702 9.147881 6.683648 
1 1 1   21   27    3 o   73.369   2.3064   54.472   3.3817   54.022   4.6828   54.963   4.8888   73.067   3.2044   73.670   3.3181 -0.6026917 4.612792 
1 1 1   21   27    4 o   66.019   2.3852   44.186   3.1485   43.937   4.4989   44.424   4.4079   65.826   3.4173   66.213   3.3286 -0.3873825 4.770463 
1 1 1   21   27    5 o   26.467   4.9482   7.7032   2.6637   8.2723   3.7770   7.1402   3.7571   27.428   6.8889   25.506   7.1050 1.921486 9.896369 
1 1 1   21   27    6 o   57.137   2.5527   33.164   2.8993   28.436   4.0041   38.375   4.2036   52.813   3.7908   61.462   3.4197 -8.648701 5.105394 
1 1 1   21   27    7 f   71.100   2.2752   50.710   3.2158   44.587   4.2961   58.514   4.8498   66.268   3.2414   75.931   3.1935 -9.663490 4.550347 
1 1 1   21   27    8 o   21.181   4.6070   4.0919   2.5107  -0.0336   3.5232   8.3485   3.5787   14.891   6.4413   27.472   6.5885 -12.58116 9.214051 
1 1 1   21   27    9 o   59.797   2.4346   36.502   2.8856   30.517   4.0197   42.865   4.1448   54.651   3.6776   64.942   3.1912 -10.29081 4.869118 
1 1 1   21   27   10 o   28.046   5.1884   9.0773   2.8283   7.8555   5.1095   9.6170   3.3961   26.398   8.5168   29.695   5.9281 -3.297155 10.37680 
1 1 1   21   27   11 o   30.267   5.0022   9.2412   2.8847   6.5499   3.5051   14.891   5.0785   24.168   6.9051   36.367   7.2392 -12.19872 10.00434 
1 1 1   21   27   12 f   36.847   4.1637   13.173   2.8510   10.014   3.4333   20.190   5.1173   30.207   5.8930   43.487   5.8837 -13.27975 8.327420 
1 1 1   21   27   13 f   28.671   4.7645   10.215   2.6630   12.021   3.1790   5.9670   4.8759   33.902   4.6885   23.439   8.2959 10.46309 9.529099 
1 1 1   21   27   14 o   25.811   4.8465   7.5305   2.4478   7.2977   3.0007   7.9936   4.2321   25.503   5.9803   26.120   7.6284 -0.6167183 9.693100 
1 1 1   21   27   15 o   29.683   4.6164   11.633   2.5121   13.664   2.9255   5.9326   4.9014   36.245   4.0358   23.120   8.3040 13.12437 9.232769 
1 1 1   21   27   16 o   20.491   5.3582   3.6755   2.3728   3.1345   2.6195   6.1494   5.6015   17.436   6.0894   23.547   8.8182 -6.111383 10.71640 
1 1 1   21   27   17 o   23.460   6.9784   5.0851   5.5746   4.1466   7.8701   6.0301   7.8974   22.744   9.7276   24.175   10.008 -1.430412 13.95677 
1 1 1   21   27   18 f   24.551   5.7171   7.4502   3.2519   7.6516   4.4568   7.2209   4.7556   24.886   7.9468   24.216   8.2214 0.6695385 11.43427 
1 1 1   21   27   19 o   27.787   5.6938   10.911   4.4516   16.463   5.2171  -3.9544   8.5368   37.043   7.3020   18.531   8.7383 18.51184 11.38760 
1 1 1   21   27   20 o   42.648   4.8670   21.808   3.9814   25.270   5.5679   18.185   5.6952   47.195   5.8989   38.102   7.7430 9.092911 9.733995 
1 1 1   21   27   21 o   23.556   6.2039   7.4615   4.2692   10.103   5.2272   2.1703   7.3986   27.160   8.5995   19.953   8.9444 7.207613 12.40780 
1 1 1   21   28    0 o   26.413   6.5200   12.048   3.9535   14.475   4.3188  -0.5072   9.8221   35.990   6.6390   16.837   11.224 0.000000 0.000000 
1 1 1   21   28    1 o   44.567   3.4074   20.632   3.0087   19.946   4.5283   21.174   4.0258   43.787   5.1708   45.346   4.4390 -1.559177 6.814786 
1 1 1   21   28    2 o   30.627   5.4981   12.187   3.3305   4.6151   7.2494   14.213   3.7496   24.272   9.7579   36.983   5.0694 -12.71048 10.99614 
1 1 1   21   28    3 o   32.498   4.1555   11.750   2.5556   6.8749   3.6216   16.584   3.6066   24.895   6.9892   40.100   4.4970 -15.20563 8.310934 
1 1 1   21   28    4 o   60.548   2.4183   37.424   2.9180   38.584   4.0018   36.107   4.2639   61.605   3.2479   59.490   3.5837 2.115551 4.836537 
1 1 1   21   28    5 o   42.089   3.1041   18.304   2.5795   22.111   3.7164   14.766   3.5831   46.429   4.0022   37.749   4.7459 8.679512 6.208159 
1 1 1   21   28    6 o   51.032   2.5339   26.465   2.5726   30.531   3.7695   22.919   3.5198   54.724   3.4441   47.339   3.7177 7.385330 5.067831 
1 1 1   21   28    7 o   20.348   5.9018   2.1453   3.2538   1.3987   3.6785   4.8298   6.9750   16.684   6.8598   24.013   9.6056 -7.329601 11.80357 
1 1 1   21   28    8 o   90.223   2.7548   65.685   4.2614   51.160   4.7588  124.480   9.5740   70.791   3.3612  109.656   4.3655 -38.86558 5.509530 
1 1 1   21   28    9 o   45.311   3.5526   20.195   3.0182   17.926   3.6043   25.521   5.5220   41.589   4.3333   49.033   5.6310 -7.443966 7.105269 
1 1 1   21   28   10 o   21.595   5.6337   4.1611   3.1850   2.5129   4.0530   6.8223   5.1502   18.433   7.3397   24.756   8.5488 -6.322828 11.26734 
1 1 1   21   28   11 o   31.828   4.5920   9.7480   2.5972   7.5113   3.0223   16.065   5.0790   25.969   5.9444   37.686   7.0006 -11.71637 9.183907 
1 1 1   21   28   12 o   21.517   5.2179   4.9496   2.4963   4.9556   2.8874   4.9318   4.9670   21.050   6.3400   21.984   8.2892 -0.9344769 10.43583 
1 1 1   21   28   13 o   47.203   2.8141   17.761   2.2676   13.456   2.5269   35.573   5.1398   36.143   3.4957   58.262   4.4109 -22.11965 5.628126 
1 1 1   21   28   14 o   14.051   4.5214  -2.1549   2.8981  -5.0806   4.2554   0.3758   3.9577   12.382   5.9448   15.720   6.8140 -3.337546 9.042711 
1 1 1   21   28   15 o   21.970   5.6967   5.3259   3.4548   7.3117   4.3568   1.9622   5.6703   24.657   7.8554   19.284   8.2525 5.373787 11.39349 
1 1 1   21   28   16 o   14.489   4.9803  -7.1165   3.7765  -9.0408   4.4431  -2.1077   7.1684   10.898   5.4044   18.080   8.3670 -7.181192 9.960609 
1 1 1   21   28   17 o   27.267   7.3894   10.092   5.6427   10.129   8.2467   10.059   7.7375   27.282   10.574   27.252   10.325 0.2952003E-01 14.77873 
1 1 1   21   28   18 o   23.543   6.0730   6.9082   3.7021   6.2086   4.9644   7.7846   5.5568   22.572   8.3315   24.515   8.8381 -1.942373 12.14602 
1 1 1   21   28   19 o   21.773   5.9610   5.0764   3.8700   1.9405   5.3425   8.5386   5.6137   18.317   7.9278   25.229   8.9042 -6.912348 11.92208 
1 1 1   21   28   20 o   31.803   6.0631   13.976   3.9362   13.669   5.3711   14.331   5.7852   31.660   8.3584   31.945   8.7853 -0.2856293 12.12616 
1 1 1   21   29    0 o   25.583   6.6476   11.692   3.9625   13.664   4.1870  -5.2340   12.265   34.677   6.7607   16.489   11.448 0.000000 0.000000 
1 1 1   21   29    1 o   26.052   4.7799   7.6276   2.5268   8.5776   3.5413   6.6422   3.6066   27.751   6.4898   24.353   7.0195 3.397644 9.559836 
1 1 1   21   29    2 o   33.992   3.5972   11.873   2.4211   13.857   3.7590   10.467   3.1650   36.347   5.1709   31.637   5.0020 4.710112 7.194357 
1 1 1   21   29    3 o   44.333   5.1489   21.493   4.4004   27.045   6.6320   17.127   5.8816   49.989   6.6335   38.678   7.8766 11.31071 10.29774 
1 1 1   21   29    4 o   53.716   3.4599   31.505   3.4199   34.226   4.2197   26.297   5.8380   57.770   3.6521   49.663   5.8776 8.106365 6.919856 
1 1 1   21   29    5 o   24.459   5.7194   5.9989   3.0375   4.7194   3.6139   9.0778   5.6061   21.084   7.1669   27.833   8.9153 -6.749105 11.43882 
1 1 1   21   29    6 o   24.591   5.4159   5.2213   2.9856   2.2303   3.5993   11.819   5.3457   17.480   6.9303   31.701   8.3246 -14.22158 10.83181 
1 1 1   21   29    7 o   17.061   5.1373   0.7222   2.8802   0.0861   3.4816   2.1014   5.1269   14.782   6.3990   19.339   8.0386 -4.557180 10.27456 
1 1 1   21   29    8 o   13.757   4.5036  -2.0075   2.7047  -1.0494   3.1439  -4.7360   5.3056   12.929   5.8122   14.585   6.8810 -1.655816 9.007192 
1 1 1   21   29    9 o   59.076   2.7168   31.693   2.8743   26.918   3.2987   46.753   5.8577   51.264   3.2174   66.889   4.3787 -15.62519 5.433645 
1 1 1   21   29   10 o   21.955   5.4557   4.9079   2.8240   4.0203   3.4268   6.7867   4.9856   19.627   6.9539   24.284   8.4086 -4.657129 10.91148 
1 1 1   21   29   11 o   43.314   3.9503   20.155   3.3768   19.790   4.4204   20.667   5.2327   43.091   5.1292   43.538   6.0093 -0.4470100 7.900683 
1 1 1   21   29   12 o   25.858   6.0585   8.0757   3.5625   8.3312   4.3485   7.5543   6.2123   26.403   7.7395   25.313   9.3231 1.090546 12.11694 
1 1 1   21   29   13 o   37.858   4.7512   16.702   3.4239   18.575   4.5496   14.255   5.1995   41.328   5.5042   34.389   7.7460 6.938831 9.502454 
1 1 1   21   29   14 o   27.229   5.1671   8.7573   3.0724   4.7637   4.1994   13.357   4.5068   20.797   7.6648   33.661   6.9316 -12.86426 10.33426 
1 1 1   21   29   15 o   22.067   5.5379   5.5877   3.2875   7.9980   4.3200   2.2711   5.0674   25.451   7.7728   18.683   7.8903 6.768288 11.07579 
1 1 1   21   29   16 o   26.809   6.4898   9.3842   3.9608   9.3332   4.6107   9.5280   7.7375   27.170   7.9710   26.448   10.244 0.7224350 12.97963 
1 1 1   21   29   17 o   20.592   6.4113   3.0811   4.9693  -5.2986   11.261   5.1075   5.5376   19.818   9.5527   21.367   8.5539 -1.548273 12.82270 
1 1 1   21   29   18 o   24.227   5.9218   7.7417   3.6825   10.289   4.9975   4.7150   5.4474   27.709   8.3398   20.745   8.4093 6.964302 11.84352 
1 1 1   21   30    0 o   20.221   8.4827   5.0217   5.0759   10.916   10.334   3.1474   5.8274   24.545   13.883   15.897   9.7513 0.000000 0.000000 
1 1 1   21   30    1 f   20.983   6.1026   2.2012   4.2112   6.1833   6.4705  -0.7252   5.5468   24.483   9.3934   17.482   7.7931 7.000898 12.20525 
1 1 1   21   30    2 o   23.369   6.1783   5.5872   3.9487   3.8966   5.6317   7.2221   5.5380   21.537   8.6244   25.200   8.8491 -3.663462 12.35665 
1 1 1   21   30    3 o   28.491   6.1369   9.7503   3.8625   11.469   5.4202   7.9767   5.5055   30.881   8.5085   26.102   8.8459 4.778824 12.27372 
1 1 1   21   30    4 o   34.394   4.6038   10.643   2.8602   7.0865   3.3124   21.067   5.6706   24.953   6.5530   43.835   6.4681 -18.88212 9.207514 
1 1 1   21   30    5 o   15.580   4.9622  -1.9987   2.9157  -3.5206   3.4238   2.0189   5.5627   11.607   5.4968   19.554   8.2630 -7.946903 9.924367 
1 1 1   21   30    6 o   18.930   5.1925   1.7566   2.3567   0.5574   2.6242   6.7548   5.3573   13.500   5.6886   24.361   8.6884 -10.86106 10.38497 
1 1 1   21   30    7 o   43.380   4.6526   22.444   3.5931   26.853   4.6148   15.657   5.7259   50.543   4.5652   36.217   8.1084 14.32541 9.305266 
1 1 1   21   30    8 o   41.957   4.3473   19.964   3.4101   22.278   4.4638   16.721   5.2845   45.854   4.8674   38.059   7.2045 7.794922 8.694571 
1 1 1   21   30    9 o   23.048   5.6375   6.0884   3.5280   8.8581   4.3058   0.4303   6.1542   27.265   7.6098   18.832   8.3196 8.432907 11.27500 
1 1 1   21   30   10 o   20.367   5.4685   3.3711   3.1516   0.8869   4.0647   7.1159   4.9905   16.309   6.9836   24.425   8.4170 -8.116014 10.93695 
1 1 1   21   30   11 o   32.487   5.3427   12.448   3.3901   10.340   4.4494   15.365   5.2345   29.194   7.5616   35.780   7.5498 -6.585325 10.68538 
1 1 1   21   30   12 o   17.935   5.2231   1.7856   3.2394   4.5580   4.3398  -1.7029   4.8680   20.578   7.7508   15.292   7.0036 5.285990 10.44630 
1 1 1   21   30   13 o   14.610   4.8029  -2.5381   3.3883  -0.9818   4.3503  -4.9380   5.4021   14.966   6.7762   14.255   6.8085 0.7104607 9.605869 
1 1 1   21   30   14 o   27.696   5.5850   9.6488   3.2567   10.761   4.6796   8.6040   4.5351   29.284   7.8344   26.109   7.9620 3.174770 11.17008 
1 1 1   21   30   15 o   27.880   5.9250   11.493   4.0402   14.292   4.7228   3.8566   7.8014   34.190   7.1395   21.570   9.4578 12.62037 11.84999 
1 1 1   21   30   16 o   25.688   5.9843   8.8531   3.5956   9.6562   4.7466   7.7718   5.5078   27.138   8.1197   24.238   8.7930 2.900120 11.96855 
1 1 1   21   30   17 f   40.373   7.6161   22.930   5.2907   34.007   12.220   20.375   5.8693   41.027   13.165   39.718   7.6622 1.309280 15.23215 
1 1 1   21   31    0 o   17.794   8.0033   3.6838   5.7336   2.8846   10.538   4.0198   6.8336   18.436   12.046   17.152   10.540 0.000000 0.000000 
1 1 1   21   31    1 o   25.056   6.8110   6.7093   4.5989   5.8630   5.6398   8.3888   7.9452   23.350   8.8244   26.762   10.377 -3.411917 13.62190 
1 1 1   21   31    2 o   30.133   6.8813   11.532   4.6267   11.558   7.8396   11.518   5.7313   29.803   10.522   30.463   8.8710 -0.6604252 13.76260 
1 1 1   21   31    3 o   23.298   7.0560   4.1238   5.0112   2.7420   11.638   4.4383   5.5522   24.872   11.182   21.724   8.6093 3.147694 14.11205 
1 1 1   21   31    4 o   25.249   7.0728   6.7513   5.8348  -5.7577   11.977   10.644   6.6812   21.600   10.254   28.898   9.7447 -7.297630 14.14570 
1 1 1   21   31    5 o   21.762   6.7202  -0.9823   6.0790 -10.0728   8.5067   8.5048   8.6903   16.667   8.0932   26.856   10.731 -10.18883 13.44038 
1 1 1   21   31    6 o   26.321   6.9764   8.0570   4.6644   10.131   8.5573   7.1806   5.5635   28.025   10.790   24.617   8.8466 3.407957 13.95273 
1 1 1   21   31    7 o   22.776   6.6909   3.5380   4.6571   9.3287   8.5499   1.0951   5.5533   27.128   10.705   18.425   8.0299 8.703028 13.38171 
1 1 1   21   31    8 o   33.536   6.8099   15.818   5.3643   8.0287   8.2255   21.583   7.0762   25.750   10.377   41.321   8.8218 -15.57061 13.61983 
1 1 1   21   31    9 o   29.061   5.4714   9.9024   3.0998   8.6804   3.7930   12.360   5.3785   26.940   6.9836   31.183   8.4247 -4.243244 10.94285 
1 1 1   21   31   10 o   30.099   5.4936   10.725   3.4384   6.8171   4.5123   16.137   5.3095   23.655   8.0083   36.544   7.5222 -12.88855 10.98713 
1 1 1   21   31   11 o   26.997   5.6478   9.2799   3.3552   11.009   4.4967   7.1082   5.0395   29.990   7.5071   24.004   8.4401 5.986568 11.29570 
1 1 1   21   31   12 o   23.292   5.9959   5.9391   3.5504   3.6368   4.4067   10.198   5.9935   19.245   7.6563   27.339   9.2296 -8.094269 11.99188 
1 1 1   21   31   13 o   25.522   6.6311   8.0770   3.9481   7.0985   4.4986   11.357   8.2363   23.609   7.9962   27.435   10.581 -3.826061 13.26229 
1 1 1   21   31   14 o   16.818   5.0696  -0.3780   3.5392   5.0127   4.6024  -8.1787   5.5365   20.778   7.9365   12.859   6.3099 7.918699 10.13923 
1 1 1   21   31   15 o   32.769   5.7380   14.742   3.7384   15.912   4.8268   12.989   5.9100   35.712   7.0078   29.827   9.0878 5.884975 11.47596 
1 1 1   21   32    0 o   19.008   8.7374   4.4311   7.6861   5.3389   10.289   3.2849   11.561   19.315   12.341   18.701   12.373 0.000000 0.000000 
1 1 1   21   32    1 f   26.709   8.1846   8.0350   8.0536   10.289   11.849   6.0998   10.980   28.002   11.955   25.417   11.182 2.584873 16.36915 
1 1 1   21   32    2 o   31.632   8.2202   12.852   6.5597   23.596   11.657   7.8731   7.9353   37.760   12.872   25.504   10.227 12.25597 16.44035 
1 1 1   21   32    3 o   17.644   5.8849  -4.4697   5.4403  -1.9360   7.7474  -6.9343   7.6412   18.810   8.7024   16.478   7.9246 2.331356 11.76989 
1 1 1   21   32    4 o   30.646   7.0399   11.703   4.6515   17.448   8.4132   9.1740   5.5822   34.605   10.904   26.688   8.9073 7.917177 14.07984 
1 1 1   21   32    5 o   19.884   6.1586   1.9063   4.6389  -1.8975   8.3290   3.6169   5.5855   19.339   8.9762   20.429   8.4346 -1.089830 12.31723 
1 1 1   21   32    6 o   38.982   6.5038   17.664   4.7809   28.425   8.6051   12.859   5.7500   46.495   9.5814   31.468   8.7974 15.02679 13.00760 
1 1 1   21   32    7 f   20.135   6.2667   1.9837   4.6336   1.6591   8.3553   2.1278   5.5683   21.203   9.5049   19.068   8.1697 2.134356 12.53344 
1 1 1   21   32    8 o   19.624   6.3122  -0.3690   5.3878   2.7582   8.1852  -2.7597   7.1569   21.640   9.5731   17.608   8.2298 4.032106 12.62437 
1 1 1   21   32    9 o   22.766   6.6315   3.6774   4.9763   11.849   8.1565  -1.1681   6.2807   28.242   10.628   17.291   7.9341 10.95057 13.26298 
1 1 1   21   32   10 o   33.009   6.9864   14.110   5.0138   24.199   8.5087   8.7441   6.2055   40.695   10.411   25.324   9.3190 15.37069 13.97285 
1 1 1   21   32   11 o   60.743   4.5614   42.592   5.1086   43.092   9.0722   42.359   6.1819   59.295   7.6500   62.190   4.9701 -2.894558 9.122739 
1 1 1   21   32   12 o   21.847   6.8567   4.3432   5.9817   4.2377   8.7632   4.4353   8.1851   21.913   9.7810   21.781   9.6121 0.1325474 13.71346 
1 1 1   21   33    0 o   25.479   14.702   0.0000   0.0000  ?   ?    14.222   11.856  ?   ?    25.479   14.702 0.000000 0.000000 
1 1 1   21   33    1 o   36.156   8.3851   20.454   6.7975   19.605   8.2291   22.279   12.060   36.844   10.598   35.468   12.997 1.376213 16.77028 
1 1 1   21   33    2 o   34.378   8.4377   19.051   6.9785   18.610   8.6499   19.874   11.811   35.134   11.054   33.621   12.751 1.512848 16.87540 
1 1 1   21   33    3 o   25.725   7.1416   7.6099   5.2203   13.914   8.8544   4.2509   6.4631   30.089   11.123   21.362   8.9609 8.727137 14.28326 
1 1 1   21   33    4 f   36.261   8.2437   17.647   6.1048   31.909   12.252   12.937   7.0411   42.611   13.106   29.910   10.004 12.70053 16.48734 
1 1 1   21   33    5 o   44.223   6.7363   26.794   5.7268   26.216   8.8265   27.214   7.5258   42.487   10.447   45.959   8.5075 -3.472038 13.47252 
1 1 1   21   33    6 o   17.993   5.9601  -2.3271   5.4035  -4.7228   8.3382  -0.5926   7.0948   17.644   8.4348   18.342   8.4230 -0.6973610 11.92030 
1 1 1   21   33    7 o   22.102   6.7348   4.7287   5.4252   2.7736   8.6442   5.9992   6.9685   21.418   9.6325   22.785   9.4152 -1.366903 13.46962 
1 1 1   21   33    8 o   20.602   6.3179   3.1942   4.9970  -1.6212   8.3988   5.8327   6.2170   18.934   8.8674   22.270   9.0018 -3.335876 12.63582 
1 1 1   21   33    9 o   16.617   8.0910  -7.6313   8.6144  -7.6313   8.6144  ?   ?    16.617   8.0910  ?   ?       ?      ? 
1 1 1   21   34    0 o   20.372   8.8098   3.7708   7.9568 -10.3017   11.453   16.901   11.063   13.341   9.6244   27.403   14.759 0.000000 0.000000 
1 1 1   21   34    1 f   28.830   7.5672   13.127   5.8649   11.459   8.3970   14.715   8.1950   27.249   10.647   30.411   10.756 -3.162357 15.13442 
1 1 1   21   34    2 o   21.720   6.6702   3.5349   5.3914   8.8799   8.4239  -0.1737   7.0168   25.081   10.357   18.359   8.4082 6.721607 13.34040 
1 1 1   21   34    3 f   20.398   6.7516  -0.3541   6.5989  -2.5850   8.2430   3.6270   11.012   18.201   8.5839   22.596   10.424 -4.394672 13.50322 
1 1 1   21   34    4 o   37.845   8.0124   25.448   6.9657   28.598   8.7332   19.938   11.549   44.168   10.101   31.521   12.440 12.64697 16.02486 
1 1 1   21   34    5 o   21.362   6.9546   3.1909   6.8163   4.1687   8.5005   1.4298   11.408   21.352   9.5791   21.372   10.085 -0.2004814E-01 13.90925 
1 1 1   22    0    0 o   77.569   4.9483   62.758   7.4162   70.788   10.097   53.350   10.928   83.413   6.1182   71.725   7.7789 0.000000 0.000000 
1 1 1   22    0    1 o  153.703   3.0125  237.096   9.2445  234.447   13.027  239.784   13.121  152.835   4.2691  154.572   4.2514 0.000000 0.000000 
1 1 1   22    0    2 o  191.594   3.3640  368.376   12.873  367.946   18.152  368.812   18.257  191.482   4.7465  191.705   4.7684 0.000000 0.000000 
1 1 1   22    0    3 o  117.875   2.8824  139.651   6.7754  143.296   9.5700  135.988   9.5938  119.432   4.0164  116.319   4.1354 0.000000 0.000000 
1 1 1   22    0    4 o  177.297   3.9843  315.816   13.201  315.347   16.065  316.789   23.161  177.264   4.5380  177.329   6.5501 0.000000 0.000000 
1 1 1   22    0    5 o  148.706   4.1725  221.967   12.388  221.967   12.388  ?   ?   148.706   4.1725  ?   ?  0.000000 0.000000 
1 1 1   22    0    6 o  243.520   4.8035  604.927   22.604  632.483   28.959  561.959   36.162  250.940   5.7769  236.099   7.6759 0.000000 0.000000 
1 1 1   22    0    7 o   36.289   7.0553   15.974   4.4539   18.943   6.4144   13.210   6.1892   40.762   9.0087   31.816   10.861 0.000000 0.000000 
1 1 1   22    0    8 o  239.443   3.9329  575.817   18.811  571.479   26.456  580.251   26.751  238.532   5.5524  240.355   5.5716 0.000000 0.000000 
1 1 1   22    0    9 o  265.314   4.2841  707.352   22.705  711.331   32.292  703.461   31.931  266.049   6.0758  264.578   6.0414 0.000000 0.000000 
1 1 1   22    0   10 o  127.207   3.5968  162.949   8.4974  163.127   15.034  162.866   10.301  127.090   5.9424  127.324   4.0541 0.000000 0.000000 
1 1 1   22    0   11 o  222.260   4.5776  495.379   18.939  503.000   33.597  491.829   22.930  223.240   7.5438  221.281   5.1874 0.000000 0.000000 
1 1 1   22    0   12 o  330.926   5.2093  1103.15   34.439  1105.64   48.910  1100.71   48.500  331.289   7.3899  330.564   7.3441 0.000000 0.000000 
1 1 1   22    0   13 o   49.517   5.3347   27.118   4.6380   22.503   7.1704   30.438   6.0815   44.855   9.0026   54.178   5.7261 0.000000 0.000000 
1 1 1   22    0   14 o   73.559   3.9376   55.902   5.6440   64.222   7.8437   46.968   8.1276   79.554   4.9698   67.563   6.1089 0.000000 0.000000 
1 1 1   22    0   15 o  131.266   3.8520  179.587   9.4806  193.087   11.862  155.709   15.776  138.583   4.2886  123.948   6.3999 0.000000 0.000000 
1 1 1   22    0   16 f   45.394   5.2636   21.920   4.3862   22.634   6.7950   21.410   5.7429   45.493   8.2248   45.296   6.5707 0.000000 0.000000 
1 1 1   22    0   17 o  128.561   2.9293  166.351   7.4909  164.269   11.002  168.151   10.228  127.777   4.3158  129.345   3.9619 0.000000 0.000000 
1 1 1   22    0   18 o   19.313   7.7067   5.1843   4.4200   4.2650   7.4000   5.6942   5.5110   19.012   11.322   19.615   10.459 0.000000 0.000000 
1 1 1   22    0   19 o  191.918   4.1008  370.398   14.663  374.661   25.930  368.395   17.779  192.434   6.7556  191.401   4.6504 0.000000 0.000000 
1 1 1   22    0   20 o   73.309   3.6702   55.977   5.1099   50.295   8.2249   59.549   6.5212   69.938   5.9634   76.680   4.2802 0.000000 0.000000 
1 1 1   22    0   21 o   44.779   8.5164   21.347   4.9383   27.989   13.013   20.229   5.3376   45.464   15.857   44.093   6.2183 0.000000 0.000000 
1 1 1   22    0   22 o  115.145   2.9217  132.701   6.5971  138.753   10.418  128.650   8.5240  117.255   4.4563  113.036   3.7797 0.000000 0.000000 
1 1 1   22    0   23 o   45.917   5.3140   23.459   4.0883   21.636   7.0450   24.386   5.0201   43.498   9.2096   48.335   5.3046 0.000000 0.000000 
1 1 1   22    0   24 o   42.457   7.2051   23.936   5.2037   32.355   6.9308   13.058   7.8782   55.411   6.3994   29.503   12.911 0.000000 0.000000 
1 1 1   22    0   25 o   87.926   3.0458   79.533   5.2362   71.463   7.9133   85.818   6.9837   83.733   4.7575   92.119   3.8046 0.000000 0.000000 
1 1 1   22    0   26 o  109.700   2.7488  122.059   5.9269  119.986   9.1494  123.558   7.7799  108.778   4.2193  110.622   3.5243 0.000000 0.000000 
1 1 1   22    0   27 o   38.413   5.9756   19.793   3.4591   12.342   6.0627   23.389   4.2119   29.429   11.064   47.398   4.5191 0.000000 0.000000 
1 1 1   22    0   28 o   34.707   8.5051   14.937   3.9741   19.401   11.741   14.359   4.2234   33.519   15.729   35.895   6.4757 0.000000 0.000000 
1 1 1   22    0   29 o   17.878   7.7341   3.9843   4.0149   4.3905   10.564   3.9157   4.3406   19.769   12.570   15.988   9.0142 0.000000 0.000000 
1 1 1   22    0   30 o   37.318   7.8867   22.013   5.7054   12.169   9.9884   26.781   6.9509   25.429   13.929   49.206   7.4024 0.000000 0.000000 
1 1 1   22    0   31 o   20.979   12.715   7.6608   9.6559   7.6608   9.6559  ?   ?    20.979   12.715  ?   ?  0.000000 0.000000 
1 1 1   22    0   32 o   93.803   7.3312   97.070   13.589   97.070   13.589  ?   ?    93.803   7.3312  ?   ?  0.000000 0.000000 
1 1 1   22    0   33 o   17.485   11.659   2.8878   10.621   2.8878   10.621  ?   ?    17.485   11.659  ?   ?  0.000000 0.000000 
1 1 1   22    1    0 o  262.581   4.2684  692.440   22.389  694.546   31.673  690.336   31.654  262.983   6.0289  262.180   6.0438 0.000000 0.000000 
1 1 1   22    1    1 o  218.268   2.7940  478.545   12.108  486.522   16.247  468.583   18.156  220.350   3.6867  216.185   4.1993 4.165237 5.588027 
1 1 1   22    1    2 o  216.849   2.7794  469.901   11.891  479.868   18.483  462.863   15.532  218.766   4.2244  214.932   3.6132 3.834213 5.558812 
1 1 1   22    1    3 f  223.338   2.6363  499.486   11.771  487.295   16.357  512.579   16.951  220.516   3.7087  226.160   3.7477 -5.643616 5.272525 
1 1 1   22    1    4 o   54.934   3.1222   30.358   3.4185   32.931   4.8045   27.719   4.8652   57.307   4.1919   52.561   4.6281 4.745987 6.244330 
1 1 1   22    1    5 o  192.588   2.3764  371.538   9.1524  374.708   13.055  368.474   12.835  193.395   3.3752  191.782   3.3462 1.612289 4.752801 
1 1 1   22    1    6 o  130.364   2.2182  169.963   5.7286  168.317   7.5792  172.157   8.7491  129.643   2.9231  131.085   3.3372 -1.441574 4.436360 
1 1 1   22    1    7 f  104.251   2.0721  108.839   4.3194  109.208   6.1800  108.487   6.0395  104.422   2.9591  104.080   2.9014 0.3425598 4.144217 
1 1 1   22    1    8 o  250.981   3.1278  633.054   15.557  625.259   23.573  639.068   20.707  249.548   4.7232  252.414   4.1018 -2.865311 6.255622 
1 1 1   22    1    9 o  227.997   3.0873  521.674   14.077  520.247   20.035  523.066   19.782  227.682   4.3998  228.311   4.3322 -0.6285553 6.174645 
1 1 1   22    1   10 o   77.157   2.5056   59.713   3.8205   59.446   5.8660   59.910   5.0347   76.992   3.8095   77.321   3.2557 -0.3291931 5.011144 
1 1 1   22    1   11 o  218.344   2.7958  476.858   12.038  469.891   15.708  486.773   18.739  216.473   3.6282  220.214   4.2547 -3.741211 5.591612 
1 1 1   22    1   12 o  161.298   2.1615  260.417   6.9681  253.458   9.6366  268.043   10.088  159.045   3.0295  163.551   3.0839 -4.506226 4.323045 
1 1 1   22    1   13 o   74.549   2.5165   55.755   3.7203   55.809   4.9512   55.685   5.6381   74.606   3.3182   74.493   3.7843 0.1131210 5.033075 
1 1 1   22    1   14 o  121.477   2.0350  147.404   4.9349  155.608   7.2556  140.341   6.7319  124.609   2.9113  118.344   2.8442 6.264610 4.070063 
1 1 1   22    1   15 o   83.660   3.1333   71.501   5.1327   63.802   7.8522   77.245   6.7823   79.611   4.9316   87.709   3.8664 -8.098343 6.266527 
1 1 1   22    1   16 o   75.320   2.3726   56.874   3.5641   51.268   4.9625   62.846   5.1222   71.481   3.4712   79.159   3.2353 -7.678246 4.745187 
1 1 1   22    1   17 o   60.280   2.7142   36.480   3.2669   39.371   4.6757   33.723   4.5665   62.619   3.7334   57.941   3.9407 4.678619 5.428387 
1 1 1   22    1   18 o  113.761   2.1581  130.035   4.8991  125.924   7.1027  133.766   6.7662  112.029   3.1700  115.493   2.9293 -3.463768 4.316207 
1 1 1   22    1   19 o   38.295   4.3453   15.472   3.1599   18.326   4.3148   12.171   4.6405   42.616   5.0625   33.974   7.0639 8.641285 8.690616 
1 1 1   22    1   20 o  205.048   2.7341  423.132   11.046  424.476   14.446  421.240   17.139  205.542   3.5141  204.554   4.1894 0.9879150 5.468113 
1 1 1   22    1   21 o   87.879   2.5069   77.513   4.3792   89.884   6.3562   66.335   6.0420   94.566   3.3607   81.193   3.7207 13.37310 5.013806 
1 1 1   22    1   22 o  101.658   2.0398  103.775   4.1467  106.146   5.8763  101.422   5.8524  102.819   2.8576  100.497   2.9117 2.321892 4.079699 
1 1 1   22    1   23 o   85.229   2.1013   72.898   3.5769   78.480   5.1686   67.769   4.9551   88.361   2.9247   82.097   3.0178 6.264580 4.202504 
1 1 1   22    1   24 o   78.801   3.1664   62.977   4.8615   62.888   6.2116   63.117   7.8099   78.857   3.9385   78.744   4.9590 0.1134491 6.332770 
1 1 1   22    1   25 f   60.927   2.6372   37.210   3.1913   40.557   4.8728   34.696   4.2229   63.279   3.8503   58.575   3.6048 4.704029 5.274372 
1 1 1   22    1   26 o   43.164   3.0837   18.966   2.6556   20.916   3.8525   17.201   3.6658   45.294   4.2528   41.035   4.4667 4.258904 6.167430 
1 1 1   22    1   27 o   58.804   2.5536   34.451   2.9548   39.529   4.7194   31.177   3.7894   62.234   3.7916   55.374   3.4217 6.860046 5.107280 
1 1 1   22    1   28 o   46.754   3.2206   22.461   2.9987   19.905   4.0638   25.517   4.4432   43.826   4.6362   49.682   4.4716 -5.856064 6.441297 
1 1 1   22    1   29 o   22.820   5.2387   5.6583   2.8565   7.7460   3.9651   3.4058   4.1186   26.037   7.3142   19.603   7.5020 6.433844 10.47747 
1 1 1   22    1   30 o   18.340   5.5009  -0.0946   3.8281   4.8781   5.4276  -5.0170   5.4001   22.179   8.5817   14.501   6.8844 7.677728 11.00188 
1 1 1   22    1   31 o   35.558   7.3694   14.952   4.9456   12.358   5.6592   23.334   10.174   31.313   8.7192   39.804   11.883 -8.490946 14.73879 
1 1 1   22    1   32 o   25.762   7.8922   7.4164   7.4789   8.0061   11.056   6.9190   10.155   26.217   11.377   25.308   10.942 0.9084797 15.78441 
1 1 1   22    1   33 o   20.457   9.7768   0.0000   0.0000  ?   ?   -3.2190   11.184  ?   ?    20.457   9.7768      ?      ? 
1 1 1   22    2    0 o   64.348   4.0772   42.966   5.0659   45.315   6.6780   39.782   7.7749   66.683   5.0652   62.013   6.3906 0.000000 0.000000 
1 1 1   22    2    1 o  145.698   2.2704  212.743   6.5625  213.690   8.7536  211.528   9.9164  146.083   2.9961  145.313   3.4121 0.7698822 4.540794 
1 1 1   22    2    2 o  195.183   2.5931  379.948   9.9847  371.253   13.017  392.375   15.562  192.513   3.3808  197.853   3.9328 -5.340454 5.186220 
1 1 1   22    2    3 o  173.764   2.5786  301.653   8.9459  287.411   12.220  318.097   13.131  169.362   3.6078  178.166   3.6851 -8.804291 5.157160 
1 1 1   22    2    4 o  321.012   3.5702  1034.62   22.921  1029.79   32.293  1039.53   32.539  320.259   5.0417  321.765   5.0563 -1.506500 7.140384 
1 1 1   22    2    5 o  252.541   2.8992  639.426   14.641  645.779   20.918  633.325   20.500  253.767   4.1215  251.315   4.0785 2.451660 5.798315 
1 1 1   22    2    6 o  174.411   2.2437  304.713   7.8265  302.864   11.042  306.579   11.095  173.880   3.1751  174.943   3.1711 -1.063538 4.487434 
1 1 1   22    2    7 f  142.229   2.0987  202.433   5.9667  207.658   8.6176  197.622   8.2695  143.989   2.9924  140.470   2.9435 3.519043 4.197484 
1 1 1   22    2    8 o  122.712   2.0570  150.753   5.0462  148.864   7.0185  152.774   7.2606  121.918   2.8784  123.505   2.9394 -1.586914 4.114000 
1 1 1   22    2    9 o  152.088   2.2608  232.628   6.8417  221.421   10.050  242.306   9.3398  148.644   3.3807  155.531   3.0025 -6.887207 4.521544 
1 1 1   22    2   10 o  165.306   2.3578  273.911   7.7249  273.491   11.734  274.232   10.262  165.169   3.5522  165.442   3.1015 -0.2725525 4.715641 
1 1 1   22    2   11 o  280.538   4.0970  795.832   22.656  813.105   29.813  772.224   34.854  284.333   5.2427  276.742   6.2972 7.590271 8.193925 
1 1 1   22    2   12 o  176.341   2.9394  301.466   9.8097  344.815   17.359  281.126   11.891  185.246   4.6853  167.437   3.5507 17.80923 5.878755 
1 1 1   22    2   13 o  148.164   2.7393  215.729   7.7802  236.235   13.278  205.006   9.6012  153.346   4.3293  142.982   3.3575 10.36409 5.478647 
1 1 1   22    2   14 o   89.380   2.0400   79.565   3.6345   86.327   5.4158   74.025   4.9024   92.812   2.9176   85.949   2.8519 6.862625 4.079933 
1 1 1   22    2   15 o  177.745   2.8344  311.777   9.2243  331.154   17.111  303.839   10.952  181.419   4.7158  174.072   3.1459 7.347046 5.668832 
1 1 1   22    2   16 o  162.204   2.3444  264.141   7.5397  262.161   11.416  265.672   10.041  161.631   3.5315  162.777   3.0843 -1.146088 4.688785 
1 1 1   22    2   17 o  183.607   2.4840  336.592   9.0026  348.915   14.012  327.928   11.748  186.406   3.7584  180.808   3.2489 5.598541 4.967961 
1 1 1   22    2   18 o  108.063   2.0577  116.970   4.4429  109.959   6.1772  124.483   6.3948  104.708   2.9497  111.418   2.8697 -6.709549 4.115381 
1 1 1   22    2   19 o   88.432   2.1978   78.302   3.8819   84.176   5.6257   72.963   5.3635   91.595   3.0710   85.269   3.1450 6.325302 4.395693 
1 1 1   22    2   20 o  117.906   2.1470  137.875   5.0068  129.238   6.5306  150.191   7.7983  113.500   2.8769  122.311   3.1879 -8.810455 4.294101 
1 1 1   22    2   21 o   75.303   2.6086   57.048   3.9227   61.327   5.6033   52.936   5.4934   78.084   3.5880   72.522   3.7874 5.562035 5.217127 
1 1 1   22    2   22 o   58.394   2.7018   34.304   3.1491   33.667   4.3033   35.038   4.6207   57.822   3.7212   58.966   3.9182 -1.143581 5.403634 
1 1 1   22    2   23 o   49.570   3.1218   25.041   3.0406   25.884   3.9864   23.869   4.7017   50.635   3.9364   48.506   4.8465 2.129208 6.243698 
1 1 1   22    2   24 o   66.532   2.6260   44.630   3.3066   44.958   5.6889   44.463   4.0636   66.610   4.2703   66.455   3.0574 0.1557007 5.251945 
1 1 1   22    2   25 o   70.072   2.2366   49.556   3.1329   47.942   4.4396   51.156   4.4216   68.924   3.2207   71.220   3.1042 -2.296227 4.473111 
1 1 1   22    2   26 o   73.232   2.1015   54.145   3.0780   53.691   4.3399   54.604   4.3660   72.923   2.9757   73.542   2.9684 -0.6194611 4.203081 
1 1 1   22    2   27 o   56.913   2.3842   32.927   2.7090   30.398   3.7958   35.553   3.8673   54.657   3.4724   59.168   3.2681 -4.510620 4.768399 
1 1 1   22    2   28 o   34.825   4.0244   12.978   2.7327   11.948   3.8753   13.996   3.8541   33.096   6.0820   36.553   5.2719 -3.456654 8.048884 
1 1 1   22    2   29 o   51.611   3.0025   27.823   3.0706   31.071   4.2623   24.318   4.4272   54.917   3.8807   48.305   4.5825 6.611343 6.004952 
1 1 1   22    2   30 o   19.978   6.2983   0.6953   4.7718   2.5134   5.3953  -5.8344   10.225   19.764   8.2327   20.192   9.5339 -0.4281616 12.59653 
1 1 1   22    2   31 o   50.450   6.3666   31.475   5.2863   31.537   6.0888   31.282   10.653   53.739   5.6652   47.161   11.404 6.577888 12.73325 
1 1 1   22    2   32 o   48.447   8.4668   35.227   8.2193   40.778   11.881   30.131   11.382   53.127   11.506   43.768   12.424 9.359749 16.93369 
1 1 1   22    2   33 o   28.107   11.771   0.0000   0.0000  ?   ?    13.007   11.120  ?   ?    28.107   11.771      ?      ? 
1 1 1   22    3    0 o  113.473   3.6873  128.618   7.8626  133.520   13.691  126.206   9.6044  114.930   5.9906  112.016   4.3009 0.000000 0.000000 
1 1 1   22    3    1 o  116.255   2.2655  135.993   5.1942  139.376   6.8481  131.411   7.9704  117.982   2.9022  114.529   3.4797 3.452576 4.531090 
1 1 1   22    3    2 o  144.551   2.2891  209.686   6.5452  212.059   8.6660  206.535   9.9864  145.523   2.9775  143.579   3.4777 1.943802 4.578194 
1 1 1   22    3    3 o  135.221   2.2430  183.207   5.9975  183.608   7.9144  182.665   9.1915  135.411   2.9224  135.030   3.4035 0.3807220 4.485986 
1 1 1   22    3    4 o  155.163   2.3148  241.175   7.1040  241.176   9.3758  241.173   10.885  155.184   3.0209  155.143   3.5082 0.4090881E-01 4.629597 
1 1 1   22    3    5 o  157.300   2.6532  247.598   7.8273  246.812   9.5303  249.225   13.721  156.981   3.0355  157.618   4.3525 -0.6369476 5.306415 
1 1 1   22    3    6 o  187.269   3.0173  347.840   10.940  336.582   13.734  367.385   18.097  183.238   3.7477  191.301   4.7299 -8.062775 6.034664 
1 1 1   22    3    7 o  154.357   2.2749  238.913   6.9707  236.937   10.496  240.473   9.3235  153.767   3.4131  154.946   3.0086 -1.179153 4.549843 
1 1 1   22    3    8 o  247.804   2.8481  615.544   14.109  604.956   19.605  626.919   20.321  245.602   3.9912  250.007   4.0641 -4.405090 5.696188 
1 1 1   22    3    9 o  173.383   2.4066  302.013   8.2919  294.314   12.361  308.311   11.181  171.346   3.6070  175.420   3.1868 -4.074203 4.813153 
1 1 1   22    3   10 o  191.765   2.3699  368.231   9.0836  359.565   12.575  377.687   13.136  189.412   3.3195  194.118   3.3834 -4.706116 4.739875 
1 1 1   22    3   11 f  212.206   3.0890  449.390   12.319  444.212   15.000  460.121   21.594  210.482   3.5632  213.931   5.0469 -3.448807 6.177989 
1 1 1   22    3   12 o  189.408   2.5194  360.175   9.4810  363.352   12.730  356.217   14.208  190.379   3.3432  188.437   3.7700 1.942596 5.038858 
1 1 1   22    3   13 o  128.392   2.0170  165.138   5.1783  160.812   7.2647  169.606   7.3832  126.682   2.8673  130.102   2.8374 -3.420311 4.033911 
1 1 1   22    3   14 o  104.030   2.3230  109.303   4.7501  113.111   6.2326  104.027   7.3372  106.236   2.9334  101.824   3.6029 4.412277 4.646022 
1 1 1   22    3   15 o  109.372   2.0373  119.800   4.4542  114.827   6.2064  125.083   6.3962  107.031   2.8993  111.713   2.8628 -4.681259 4.074509 
1 1 1   22    3   16 o   76.248   3.3438   64.710   4.5848   38.152   7.1680   83.097   5.9643   61.475   5.8300   91.021   3.2764 -29.54579 6.687593 
1 1 1   22    3   17 o  166.353   3.6022  278.517   10.250  279.573   20.872  278.181   11.767  166.229   6.2781  166.478   3.5342 -0.2484894 7.204487 
1 1 1   22    3   18 o  121.837   2.0519  148.874   4.9998  150.337   7.0705  147.412   7.0711  122.437   2.8874  121.237   2.9163 1.200424 4.103870 
1 1 1   22    3   19 o   89.152   2.1677   79.518   3.8587   73.708   5.3103   86.019   5.6166   85.708   3.0979   92.596   3.0328 -6.888107 4.335319 
1 1 1   22    3   20 o   44.630   3.3151   20.010   2.9529   18.747   4.0225   21.487   4.3485   43.111   4.6653   46.150   4.7113 -3.039440 6.630294 
1 1 1   22    3   21 f  131.879   2.4303  176.224   6.1757  180.166   7.8042  169.619   10.101  133.967   2.9127  129.791   3.8913 4.176422 4.860678 
1 1 1   22    3   22 o   99.338   2.0846   99.079   4.1358  106.457   5.9196   92.042   5.7807  102.960   2.8747   95.715   3.0198 7.245110 4.169260 
1 1 1   22    3   23 o   62.697   2.6485   40.215   3.2725   44.437   4.4320   35.153   4.8526   66.424   3.3362   58.969   4.1145 7.454250 5.297088 
1 1 1   22    3   24 o   34.278   4.7862   12.448   3.0766   12.073   5.1821   12.651   3.8235   33.365   7.8817   35.192   5.4323 -1.827095 9.572403 
1 1 1   22    3   25 o   61.541   2.4175   38.167   2.9651   42.891   4.3112   33.926   4.0847   65.165   3.3079   57.917   3.5263 7.248356 4.834975 
1 1 1   22    3   26 o   42.504   3.4753   17.630   2.8743   22.932   4.7869   14.641   3.5943   47.218   5.0690   37.791   4.7555 9.427105 6.950541 
1 1 1   22    3   27 o   45.175   2.8271   20.929   2.5454   22.989   3.6106   18.894   3.5890   47.439   3.8055   42.912   4.1818 4.526192 5.654172 
1 1 1   22    3   28 o   74.759   2.3064   56.760   3.4363   63.835   4.9971   50.412   4.7329   79.210   3.1543   70.308   3.3658 8.902275 4.612882 
1 1 1   22    3   29 o   44.720   3.4321   20.123   2.9786   14.500   3.8449   28.562   4.7103   37.071   5.1859   52.369   4.4972 -15.29815 6.864272 
1 1 1   22    3   30 o   23.332   6.5929   5.2231   4.8538   7.9182   5.4500  -5.1125   10.673   25.800   8.8012   20.864   9.8184 4.936777 13.18570 
1 1 1   22    3   31 f   50.611   6.0737   30.698   5.1280   30.170   5.9335   32.254   10.193   52.532   5.6475   48.691   10.755 3.840874 12.14734 
1 1 1   22    3   32 o   23.465   6.9338   5.7015   5.4446   7.4369   6.4074   1.1932   10.327   24.577   9.3712   22.353   10.222 2.224174 13.86759 
1 1 1   22    3   33 o   27.010   11.374   0.0000   0.0000  ?   ?    11.165   10.481  ?   ?    27.010   11.374      ?      ? 
1 1 1   22    4    0 o   39.592   8.8515   20.149   5.9630   18.992   10.423   20.711   7.2702   36.829   14.687   42.354   9.8830 0.000000 0.000000 
1 1 1   22    4    1 o  176.584   2.6591  312.515   9.3907  312.051   13.335  312.972   13.227  176.452   3.7787  176.716   3.7423 -0.2641449 5.318202 
1 1 1   22    4    2 o  258.962   3.4289  672.879   17.754  682.661   25.477  663.644   24.754  260.784   4.8848  257.140   4.8132 3.643921 6.857717 
1 1 1   22    4    3 o  236.287   2.9672  561.598   13.933  576.417   18.823  543.637   20.723  239.788   3.9250  232.787   4.4510 7.000900 5.934345 
1 1 1   22    4    4 o   86.126   2.4613   74.659   4.1687   76.242   5.4536   72.435   6.4658   87.246   3.1254   85.006   3.8031 2.239647 4.922607 
1 1 1   22    4    5 o  153.803   2.3055  236.273   6.9918  232.828   9.1208  241.183   10.888  152.470   2.9910  155.136   3.5092 -2.666733 4.610942 
1 1 1   22    4    6 o  306.415   4.2297  929.139   23.919  905.008   28.572  985.659   43.728  300.231   4.7584  312.599   6.9943 -12.36734 8.459486 
1 1 1   22    4    7 o  301.610   3.6505  915.040   21.823  921.449   29.042  906.728   33.074  302.924   4.7937  300.296   5.5069 2.628265 7.301089 
1 1 1   22    4    8 o  146.850   2.2410  216.592   6.5265  211.665   9.8301  220.476   8.7276  145.334   3.3819  148.366   2.9412 -3.032135 4.481974 
1 1 1   22    4    9 o  174.737   2.5887  302.778   8.9832  279.378   11.875  334.090   13.736  166.943   3.5565  182.532   3.7626 -15.58951 5.177460 
1 1 1   22    4   10 o  268.024   3.9209  722.676   20.579  721.728   26.531  724.109   32.607  267.974   4.9502  268.073   6.0818 -0.9890747E-01 7.841752 
1 1 1   22    4   11 o  155.870   2.5899  238.656   7.5182  230.419   9.0305  257.260   13.571  151.652   2.9774  160.087   4.2387 -8.434784 5.179881 
1 1 1   22    4   12 o  112.126   2.1935  126.109   4.8496  126.639   6.3548  125.369   7.5045  112.430   2.8261  111.822   3.3555 0.6077957 4.387086 
1 1 1   22    4   13 o   82.553   2.2477   68.313   3.7107   69.911   5.2806   66.754   5.2154   83.508   3.1617   81.598   3.1958 1.909149 4.495494 
1 1 1   22    4   14 o  167.217   2.4216  281.191   8.0229  285.976   10.693  275.028   12.135  168.886   3.1658  165.548   3.6652 3.338318 4.843117 
1 1 1   22    4   15 f   68.958   2.5596   47.752   3.5282   46.644   5.0319   48.823   4.9485   68.166   3.6909   69.750   3.5473 -1.584282 5.119194 
1 1 1   22    4   16 o   75.675   3.0578   57.140   4.2328   58.630   7.7999   56.519   5.0393   76.289   5.1120   75.060   3.3569 1.229759 6.115683 
1 1 1   22    4   17 o  117.300   2.1794  138.361   5.0860  134.061   7.5235  141.981   6.9020  115.597   3.2542  119.003   2.9000 -3.405228 4.358834 
1 1 1   22    4   18 o  108.228   2.0393  117.475   4.4143  117.237   6.2411  117.712   6.2443  108.118   2.8862  108.338   2.8819 -0.2192688 4.078672 
1 1 1   22    4   19 o   66.797   2.6449   44.909   3.4944   45.323   4.6239   44.358   5.3359   67.182   3.4414   66.412   4.0172 0.7693863 5.289721 
1 1 1   22    4   20 o  163.630   2.3990  266.342   7.7208  283.374   12.230  255.056   9.9554  167.877   3.6425  159.384   3.1231 8.493668 4.798059 
1 1 1   22    4   21 o   67.783   3.3342   46.089   4.4980   52.997   6.6506   40.265   6.1065   72.450   4.5897   63.117   4.8375 9.333332 6.668353 
1 1 1   22    4   22 o  163.803   2.3813  269.492   7.7092  267.208   10.133  272.630   11.878  163.053   3.1074  164.554   3.6092 -1.501282 4.762589 
1 1 1   22    4   23 o   70.924   2.3018   50.653   3.2563   55.731   4.6679   45.838   4.5449   74.404   3.1368   67.444   3.3694 6.960365 4.603539 
1 1 1   22    4   24 o   97.593   2.2468   95.282   4.2765   98.937   6.9123   93.015   5.4432   99.024   3.4902   96.161   2.8303 2.862442 4.493563 
1 1 1   22    4   25 o  113.401   2.0287  129.505   4.5821  130.727   6.8098  128.495   6.1940  113.850   2.9907  112.951   2.7419 0.8995514 4.057380 
1 1 1   22    4   26 o   64.890   2.2576   42.551   2.9282   44.482   4.2197   40.758   4.0666   66.311   3.1818   63.469   3.2036 2.841255 4.515161 
1 1 1   22    4   27 o   32.342   4.0632   11.285   2.5353   9.1856   3.6268   13.292   3.5455   28.892   6.4426   35.793   4.9528 -6.901077 8.126376 
1 1 1   22    4   28 o   28.195   5.0065   9.0402   2.8561   10.882   3.9950   7.1146   4.0850   31.275   6.5930   25.116   7.5362 6.158745 10.01305 
1 1 1   22    4   29 o   59.686   2.8428   37.354   3.3314   40.358   4.4362   33.469   5.0450   62.700   3.5377   56.673   4.4510 6.027199 5.685664 
1 1 1   22    4   30 o   26.150   7.2427   4.9421   4.8293   1.9194   5.4869   15.334   10.174   19.295   8.1828   33.004   11.953 -13.70829 14.48549 
1 1 1   22    4   31 o   26.754   7.2594   8.1051   4.7040   6.9780   5.2988   12.297   10.219   24.109   8.6366   29.399   11.671 -5.290392 14.51871 
1 1 1   22    4   32 o   20.470   6.3863   1.3225   5.4476   5.3497   6.4138  -9.1059   10.321   22.516   9.1259   18.424   8.9363 4.091923 12.77258 
1 1 1   22    5    0 o  237.831   3.8966  567.303   18.494  554.754   25.481  581.273   26.884  235.065   5.4264  240.597   5.5936 0.000000 0.000000 
1 1 1   22    5    1 o  191.550   2.5704  368.259   9.7486  363.697   14.827  371.733   12.938  190.474   3.8922  192.627   3.3584 -2.153244 5.140784 
1 1 1   22    5    2 o  163.975   2.3828  270.248   7.7313  263.156   11.742  275.676   10.272  162.046   3.6230  165.904   3.0959 -3.858521 4.765575 
1 1 1   22    5    3 o  173.232   2.4352  301.111   8.3375  297.909   12.777  303.485   11.003  172.402   3.7056  174.062   3.1606 -1.660522 4.870408 
1 1 1   22    5    4 o   88.362   2.2277   77.795   3.9245   70.060   5.3495   86.810   5.7752   83.628   3.1984   93.095   3.1018 -9.466667 4.455407 
1 1 1   22    5    5 o   81.157   2.3339   65.917   3.7849   64.309   5.2225   67.695   5.4931   80.118   3.2593   82.196   3.3415 -2.078255 4.667794 
1 1 1   22    5    6 o  101.163   2.0747  102.451   4.1967   99.945   5.8643  105.082   6.0084   99.895   2.9352  102.430   2.9329 -2.534988 4.149415 
1 1 1   22    5    7 o  222.840   3.0259  497.914   13.479  488.725   18.702  507.846   19.444  220.710   4.2368  224.971   4.3214 -4.261093 6.051800 
1 1 1   22    5    8 o  232.183   3.1222  540.894   14.495  533.664   20.236  548.513   20.773  230.595   4.3877  233.771   4.4430 -3.175522 6.244354 
1 1 1   22    5    9 o  205.648   3.0348  420.647   11.680  413.809   14.149  435.273   20.694  203.177   3.4820  208.119   4.9716 -4.941971 6.069684 
1 1 1   22    5   10 o  148.844   2.2378  221.854   6.5988  220.878   8.7424  223.146   10.060  148.485   2.9439  149.203   3.3712 -0.7182922 4.475612 
1 1 1   22    5   11 o   86.428   2.1934   74.727   3.7877   72.026   5.2172   77.737   5.5077   84.780   3.0769   88.075   3.1267 -3.294426 4.386767 
1 1 1   22    5   12 o   69.392   2.6924   48.518   3.6591   49.325   4.7402   47.328   5.7561   70.135   3.3793   68.649   4.1924 1.485207 5.384797 
1 1 1   22    5   13 o   45.637   3.4731   20.641   3.1458   23.790   4.8165   18.299   4.1542   48.624   4.9528   42.649   4.8702 5.975018 6.946167 
1 1 1   22    5   14 o  158.207   2.8049  252.969   8.6262  258.491   11.043  244.325   13.817  160.520   3.4396  155.895   4.4315 4.624374 5.609745 
1 1 1   22    5   15 o  196.043   2.9021  392.542   11.017  358.544   17.529  414.740   14.164  188.781   4.6427  203.305   3.4835 -14.52388 5.804236 
1 1 1   22    5   16 o  150.556   2.3699  227.136   6.9847  228.676   11.093  226.124   8.9904  150.930   3.6750  150.182   2.9932 0.7476196 4.739733 
1 1 1   22    5   17 o  192.419   2.5775  373.260   9.8683  354.748   14.490  389.275   13.477  187.904   3.8557  196.934   3.4216 -9.030289 5.154984 
1 1 1   22    5   18 o  186.783   2.5470  349.248   9.3753  357.655   14.638  343.400   12.208  188.613   3.8804  184.953   3.3003 3.660782 5.094054 
1 1 1   22    5   19 o  104.897   2.0545  110.356   4.3098  112.175   6.1298  108.577   6.0609  105.752   2.8982  104.041   2.9127 1.711166 4.108947 
1 1 1   22    5   20 o   92.595   2.2480   86.257   4.1550   83.135   5.9965   89.141   5.7627   90.965   3.2960   94.224   3.0580 -3.259003 4.496094 
1 1 1   22    5   21 o   82.139   3.2393   74.842   4.5802   83.640   5.4670   54.128   8.3888   91.265   2.9952   73.013   5.7447 18.25176 6.478642 
1 1 1   22    5   22 o  103.351   2.3464  104.873   4.6358   99.149   5.6968  116.095   7.9763   99.354   2.8669  107.349   3.7151 -7.995163 4.692718 
1 1 1   22    5   23 o  125.826   2.2517  159.285   5.5022  158.684   6.9862  160.266   8.9291  125.622   2.7807  126.030   3.5425 -0.4077988 4.503456 
1 1 1   22    5   24 o   30.212   5.3993   9.5901   3.1707   11.137   5.2840   8.7196   3.9636   31.967   8.2201   28.456   7.0027 3.511253 10.79852 
1 1 1   22    5   25 o   63.475   3.0581   42.764   3.5361   36.587   6.2269   45.704   4.2960   59.686   5.2164   67.265   3.1933 -7.579285 6.116245 
1 1 1   22    5   26 o   60.639   2.8282   37.222   3.2833   38.373   5.5397   36.598   4.0765   61.196   4.5262   60.082   3.3925 1.114307 5.656419 
1 1 1   22    5   27 o   59.047   2.5963   34.767   3.0161   40.270   4.8230   31.232   3.8651   62.735   3.8440   55.359   3.4909 7.376587 5.192569 
1 1 1   22    5   28 o   39.657   3.7104   16.499   2.9141   13.634   4.0082   19.712   4.2443   35.883   5.5851   43.431   4.8863 -7.547955 7.420886 
1 1 1   22    5   29 o   65.166   2.8389   42.396   3.5643   38.425   4.4004   49.973   6.0781   61.111   3.6003   69.220   4.3904 -8.108978 5.677825 
1 1 1   22    5   30 o   19.179   8.1147   1.9611   5.3759   1.9611   5.3759  ?   ?    19.179   8.1147  ?   ?       ?      ? 
1 1 1   22    5   31 o   54.520   5.3849   32.392   5.8718   32.392   5.8718  ?   ?    54.520   5.3849  ?   ?       ?      ? 
1 1 1   22    5   32 o   32.491   7.2064   16.551   5.8423   19.970   6.8678   7.5968   11.114   39.206   8.9518   25.777   11.296 13.42896 14.41272 
1 1 1   22    5   33 o   41.765   12.750   0.0000   0.0000  ?   ?    30.848   11.625  ?   ?    41.765   12.750      ?      ? 
1 1 1   22    6    0 o  105.235   2.9738  111.240   6.2114  109.344   8.3793  113.553   9.2543  104.263   4.0314  106.207   4.3728 0.000000 0.000000 
1 1 1   22    6    1 o  204.848   2.4695  420.370   10.116  413.730   14.145  427.319   14.471  203.195   3.4807  206.501   3.5039 -3.306915 4.938929 
1 1 1   22    6    2 o  161.211   2.3656  260.772   7.5266  257.997   11.594  262.794   9.8949  160.443   3.6133  161.979   3.0544 -1.536270 4.731244 
1 1 1   22    6    3 o   82.929   2.5698   68.022   4.1547   72.901   6.7691   65.073   5.2626   85.265   3.9694   80.593   3.2649 4.672241 5.139662 
1 1 1   22    6    4 o  104.564   2.0607  109.320   4.3054  105.286   5.9354  113.799   6.2548  102.533   2.8944  106.595   2.9339 -4.062439 4.121305 
1 1 1   22    6    5 o  134.565   2.0778  181.350   5.5917  182.240   7.9555  180.480   7.8610  134.891   2.9489  134.239   2.9280 0.6515808 4.155582 
1 1 1   22    6    6 o  226.056   2.8664  513.209   12.848  507.366   19.429  517.751   17.127  224.865   4.3201  227.247   3.7684 -2.381882 5.732722 
1 1 1   22    6    7 o   85.726   2.3570   73.438   3.9978   75.002   6.1483   72.293   5.2622   86.502   3.5538   84.949   3.0972 1.552879 4.714086 
1 1 1   22    6    8 o  166.283   2.3438  276.100   7.6976  270.971   10.076  283.290   11.929  164.461   3.0634  168.106   3.5481 -3.644333 4.687590 
1 1 1   22    6    9 o  164.128   2.3405  271.143   7.6383  282.878   10.401  257.402   11.254  168.023   3.0950  160.233   3.5119 7.790131 4.681013 
1 1 1   22    6   10 f  192.842   2.5604  373.661   9.7975  379.131   13.116  366.754   14.737  194.478   3.3720  191.206   3.8537 3.271606 5.120704 
1 1 1   22    6   11 o   64.839   2.5788   42.110   3.3414   40.728   4.6132   43.635   4.8462   63.723   3.6198   65.955   3.6739 -2.231621 5.157532 
1 1 1   22    6   12 o  156.878   2.3069  247.370   7.1803  251.837   9.6167  241.742   10.794  158.511   3.0335  155.246   3.4764 3.265472 4.613813 
1 1 1   22    6   13 o   70.433   2.7571   49.966   3.7764   50.522   4.8232   49.086   6.0709   70.973   3.3979   69.892   4.3430 1.081131 5.514297 
1 1 1   22    6   14 o  154.031   2.2835  236.227   6.9468  248.518   10.821  227.611   9.0602  157.385   3.4378  150.678   3.0065 6.707260 4.566981 
1 1 1   22    6   15 o  113.604   2.0579  129.379   4.6748  126.613   6.6105  132.146   6.6119  112.386   2.9410  114.821   2.8792 -2.435135 4.115730 
1 1 1   22    6   16 o   87.894   2.6064   77.828   4.3599   76.686   7.3779   78.441   5.4044   87.342   4.2236   88.446   3.0552 -1.103813 5.212759 
1 1 1   22    6   17 o  118.951   2.1548  141.777   5.0926  143.267   7.6728  140.604   6.8084  119.489   3.2107  118.414   2.8748 1.075584 4.309652 
1 1 1   22    6   18 o  165.654   2.3954  276.460   7.9031  288.414   10.847  262.934   11.538  169.520   3.1994  161.788   3.5659 7.732208 4.790755 
1 1 1   22    6   19 o   79.007   2.5500   62.709   4.0255   62.322   5.5647   63.134   5.8305   78.759   3.5327   79.255   3.6783 -0.4958344 5.100025 
1 1 1   22    6   20 o  111.210   2.1759  123.983   4.8160  126.334   7.2043  122.084   6.4755  112.140   3.2122  110.279   2.9359 1.860649 4.351765 
1 1 1   22    6   21 o   75.379   2.7438   55.375   3.9539   51.316   4.8433   63.483   6.8459   71.437   3.3899   79.321   4.3153 -7.883217 5.487573 
1 1 1   22    6   22 o   48.280   3.1824   23.667   3.0564   26.350   4.3102   20.952   4.3348   51.077   4.2194   45.483   4.7653 5.593719 6.364837 
1 1 1   22    6   23 o   85.827   2.4577   75.439   4.0416   78.543   5.0985   70.192   6.6299   88.356   2.8852   83.299   3.9796 5.056190 4.915444 
1 1 1   22    6   24 o  112.771   2.4309  130.629   5.2491  120.055   8.5910  136.928   6.6308  108.899   3.9445  116.643   2.8424 -7.743607 4.861873 
1 1 1   22    6   25 o   39.944   3.5033   16.423   2.7828   17.108   3.7925   15.624   4.0961   40.912   4.6350   38.977   5.2545 1.935261 7.006614 
1 1 1   22    6   26 o   16.260   4.7153   1.0839   2.4780   0.0308   3.4770   2.1708   3.5326   14.943   6.4307   17.576   6.8980 -2.633216 9.430647 
1 1 1   22    6   27 o   52.275   2.5889   27.919   2.7053   26.842   3.8154   29.008   3.8365   51.242   3.7230   53.308   3.5985 -2.066101 5.177793 
1 1 1   22    6   28 o   82.311   2.5879   70.676   4.1478   75.695   5.4140   63.545   6.4536   86.183   3.1410   78.439   4.1138 7.743629 5.175817 
1 1 1   22    6   29 o   41.493   4.1179   17.840   3.2287   12.876   4.1302   25.642   5.1775   33.917   6.3240   49.069   5.2757 -15.15160 8.235705 
1 1 1   22    6   30 o   19.578   8.1663   2.5127   5.3197   2.5127   5.3197  ?   ?    19.578   8.1663  ?   ?       ?      ? 
1 1 1   22    6   31 o   28.982   7.2131   12.147   5.4782   14.324   6.3671   5.9425   10.749   32.890   9.2779   25.074   11.047 7.816006 14.42614 
1 1 1   22    6   32 o   20.613   6.6617   0.9413   5.5326   0.3816   6.4586   2.4843   10.724   18.474   8.3163   22.751   10.409 -4.276703 13.32335 
1 1 1   22    6   33 f   34.624   7.8939   17.645   5.6352   14.899   6.5225   25.726   11.191   32.135   9.4976   37.114   12.612 -4.978981 15.78782 
1 1 1   22    7    0 o  119.957   2.9189  144.889   6.9669  149.107   9.6058  140.208   10.120  121.834   3.9513  118.080   4.2974 0.000000 0.000000 
1 1 1   22    7    1 o  106.507   2.0597  113.608   4.3858  113.571   6.2867  113.642   6.1215  106.488   2.9518  106.525   2.8733 -0.3749084E-01 4.119353 
1 1 1   22    7    2 o  286.190   3.2270  822.066   18.471  824.525   26.226  819.645   26.018  286.612   4.5752  285.768   4.5522 0.8441467 6.454079 
1 1 1   22    7    3 o  113.349   2.2843  129.954   5.0777  121.951   7.8674  135.668   6.6476  110.306   3.5662  116.392   2.8557 -6.085800 4.568666 
1 1 1   22    7    4 o  105.944   2.3265  113.791   4.8253  105.365   7.4839  119.787   6.3127  102.524   3.6498  109.365   2.8861 -6.840942 4.653046 
1 1 1   22    7    5 f  227.531   3.0592  519.150   13.916  508.051   19.354  531.030   20.023  225.020   4.3006  230.043   4.3521 -5.023178 6.118481 
1 1 1   22    7    6 o  243.885   3.2452  596.932   15.825  588.258   22.098  606.064   22.674  242.072   4.5644  245.697   4.6142 -3.625931 6.490364 
1 1 1   22    7    7 o  168.553   2.5201  284.776   8.4947  286.574   12.108  283.034   11.921  169.075   3.5806  168.031   3.5473 1.043411 5.040245 
1 1 1   22    7    8 o  124.466   2.0293  155.167   5.0509  154.472   7.0763  155.889   7.2118  124.184   2.8491  124.749   2.8905 -0.5651321 4.058639 
1 1 1   22    7    9 o  115.438   2.0733  133.544   4.7849  135.441   6.7037  131.573   6.8319  116.277   2.8826  114.598   2.9808 1.678986 4.146650 
1 1 1   22    7   10 o  153.206   2.2875  235.213   6.9321  234.929   9.1480  235.595   10.624  153.123   2.9871  153.288   3.4652 -0.1646729 4.575018 
1 1 1   22    7   11 o  167.284   2.3726  281.042   7.8718  284.071   10.508  277.168   11.883  168.344   3.1210  166.225   3.5745 2.119461 4.745230 
1 1 1   22    7   12 o   63.534   2.7719   40.081   3.5029   35.583   4.6851   45.782   5.2748   59.535   3.9347   67.532   3.9054 -7.996574 5.543843 
1 1 1   22    7   13 f   63.523   3.1200   40.964   3.8761   42.668   5.0444   38.507   6.0565   65.190   3.8690   61.855   4.8957 3.334946 6.239955 
1 1 1   22    7   14 o   80.628   2.2726   65.328   3.6570   68.079   5.0836   62.378   5.2646   82.400   3.0847   78.856   3.3381 3.543701 4.545155 
1 1 1   22    7   15 o  192.333   2.3828  371.031   9.1642  375.025   13.102  367.207   12.822  193.342   3.3884  191.323   3.3509 2.019150 4.765519 
1 1 1   22    7   16 o  100.029   2.4158  100.678   4.6855   99.339   7.5988  101.499   5.9517   99.446   3.8206  100.612   2.9577 -1.165703 4.831650 
1 1 1   22    7   17 o  130.900   2.0536  171.763   5.3748  166.999   7.5065  176.777   7.6995  129.038   2.9086  132.763   2.8997 -3.725082 4.107120 
1 1 1   22    7   18 o   80.802   2.2760   65.526   3.6780   65.916   5.2300   65.143   5.1735   81.040   3.2268   80.565   3.2108 0.4748459 4.552067 
1 1 1   22    7   19 o  104.782   2.1860  110.602   4.5624  104.793   6.6486  115.772   6.2722  102.151   3.2543  107.413   2.9197 -5.262444 4.372077 
1 1 1   22    7   20 o   40.473   4.5265   17.179   3.4900   13.002   4.9302   21.374   4.9411   35.015   7.2817   45.931   5.3789 -10.91568 9.052952 
1 1 1   22    7   21 o   39.507   4.4178   17.167   3.2011   21.385   4.2511   11.642   4.8649   45.995   4.6213   33.019   7.5308 12.97591 8.835698 
1 1 1   22    7   22 o   85.731   2.2807   73.949   3.8591   73.827   5.0626   74.118   5.9622   85.691   2.9540   85.771   3.4756 -0.8021545E-01 4.561350 
1 1 1   22    7   23 o   46.348   6.1558   26.103   3.8685   27.426   4.1999   18.691   9.9372   52.063   4.0335   40.634   11.632 11.42893 12.31159 
1 1 1   22    7   24 o   65.604   2.6464   43.855   3.4052   41.954   5.3005   45.191   4.4434   64.301   4.1216   66.906   3.3206 -2.604683 5.292828 
1 1 1   22    7   25 o   50.563   2.7064   25.940   2.7327   25.491   3.7488   26.449   3.9919   50.115   3.7402   51.012   3.9128 -0.8967667 5.412851 
1 1 1   22    7   26 o   49.047   2.7968   24.565   2.7190   24.448   3.6098   24.718   4.1337   48.982   3.6848   49.112   4.2084 -0.1301308 5.593600 
1 1 1   22    7   27 o   67.496   2.2762   46.324   3.0643   46.516   4.5055   46.160   4.1801   67.584   3.3332   67.407   3.1006 0.1769562 4.552358 
1 1 1   22    7   28 o   69.802   4.2641   50.461   5.9529   50.461   5.9529  ?   ?    69.802   4.2641  ?   ?       ?      ? 
1 1 1   22    7   29 o   36.832   4.4511   14.660   3.1721   13.108   4.0716   17.057   5.0599   34.270   6.1648   39.394   6.4222 -5.123409 8.902223 
1 1 1   22    7   30 o   22.940   6.8640   4.3820   4.7659   4.7821   5.3147   2.7395   10.769   21.785   8.4791   24.095   10.796 -2.310453 13.72792 
1 1 1   22    7   31 o   29.865   7.1691   12.185   5.0352   10.903   6.4969   14.113   7.9677   28.446   9.6094   31.284   10.642 -2.838230 14.33823 
1 1 1   22    7   32 o   29.512   11.961   0.0000   0.0000  ?   ?    14.976   11.018  ?   ?    29.512   11.961      ?      ? 
1 1 1   22    7   33 o   26.413   6.9253   11.325   5.5241   14.407   6.4074   2.3999   10.903   31.203   9.4537   21.623   10.123 9.579653 13.85062 
1 1 1   22    8    0 o  153.521   3.0166  236.782   9.2391  246.155   13.019  227.273   13.113  156.605   4.1631  150.437   4.3666 0.000000 0.000000 
1 1 1   22    8    1 o  201.179   2.4382  405.564   9.8099  402.141   13.781  409.080   13.967  200.320   3.4397  202.039   3.4566 -1.718781 4.876472 
1 1 1   22    8    2 o  178.508   2.6059  319.421   9.3030  320.775   13.240  318.101   13.074  178.879   3.7008  178.136   3.6697 0.7431946 5.211839 
1 1 1   22    8    3 o  176.550   2.5840  312.387   9.1231  307.770   12.781  317.183   13.026  175.221   3.6471  177.879   3.6616 -2.657806 5.168075 
1 1 1   22    8    4 o   92.436   2.8832   84.765   5.0596   88.677   8.7337   82.789   6.2073   93.982   4.6465   90.891   3.4147 3.091026 5.766303 
1 1 1   22    8    5 o  167.896   2.8670  284.451   9.4079  274.545   14.847  291.097   12.161  165.381   4.4886  170.412   3.5682 -5.030762 5.734049 
1 1 1   22    8    6 o  108.526   2.3118  118.043   5.0170  116.695   7.1321  119.364   7.0588  107.910   3.3047  109.142   3.2337 -1.232384 4.623619 
1 1 1   22    8    7 o  161.082   2.1677  259.858   6.9821  266.013   10.001  254.006   9.7523  162.942   3.0688  159.223   3.0625 3.719269 4.335453 
1 1 1   22    8    8 o   96.511   2.0736   93.101   3.9977   87.518   5.5125   99.294   5.8061   93.465   2.9489   99.557   2.9159 -6.091850 4.147158 
1 1 1   22    8    9 o   53.760   3.0517   28.987   3.2794   27.977   4.5496   30.080   4.7313   52.787   4.3094   54.734   4.3221 -1.947388 6.103420 
1 1 1   22    8   10 o   79.274   2.3009   62.778   3.6414   58.386   4.9867   67.795   5.3299   76.314   3.2672   82.235   3.2407 -5.920868 4.601811 
1 1 1   22    8   11 o   99.763   2.1085   99.795   4.2049  103.078   5.9299   96.475   5.9634  101.418   2.9235   98.108   3.0392 3.310730 4.217072 
1 1 1   22    8   12 o  154.255   4.0121  238.941   12.378  238.941   12.378  ?   ?   154.255   4.0121  ?   ?       ?      ? 
1 1 1   22    8   13 o   96.496   2.0497   92.978   3.9428  104.279   5.7570   82.995   5.4109  102.004   2.8220   90.989   2.9734 11.01408 4.099320 
1 1 1   22    8   14 o   91.458   2.1555   83.757   3.9401   80.970   5.4505   86.807   5.7023   89.867   3.0326   93.048   3.0642 -3.180771 4.311092 
1 1 1   22    8   15 o  212.821   2.5652  452.639   10.883  478.948   16.202  431.013   14.690  218.412   3.7091  207.230   3.5444 11.18208 5.130327 
1 1 1   22    8   16 o  123.566   2.3192  153.545   5.5962  151.707   8.9088  154.743   7.1922  122.906   3.6242  124.226   2.8948 -1.319687 4.638445 
1 1 1   22    8   17 o   62.700   2.6833   39.371   3.3576   36.066   4.6060   43.120   4.9049   59.898   3.8449   65.502   3.7440 -5.604961 5.366642 
1 1 1   22    8   18 o   74.406   2.3967   55.545   3.5646   53.007   4.9660   58.242   5.1196   72.651   3.4177   76.160   3.3611 -3.508369 4.793493 
1 1 1   22    8   19 o   80.129   2.2981   64.572   3.6761   69.144   5.2032   60.016   5.1943   82.977   3.1353   77.282   3.3607 5.695015 4.596111 
1 1 1   22    8   20 o  114.779   2.3038  132.068   5.2810  126.548   7.2339  138.367   7.7275  112.224   3.2230  117.335   3.2929 -5.111122 4.607692 
1 1 1   22    8   21 o   58.424   2.9610   34.030   3.4224   31.772   4.4658   37.244   5.3272   56.130   3.9781   60.717   4.3869 -4.587036 5.922013 
1 1 1   22    8   22 o   98.492   2.0868   97.440   4.1051  104.861   5.9260   90.593   5.6920  102.102   2.9020   94.883   2.9995 7.219162 4.173566 
1 1 1   22    8   23 o   67.130   3.1405   45.776   3.8504   45.860   4.5960   45.577   7.0518   67.432   3.4079   66.828   5.2761 0.6038895 6.281007 
1 1 1   22    8   24 o   69.817   2.6338   49.501   3.5824   48.875   5.7351   49.901   4.5874   69.348   4.1350   70.285   3.2634 -0.9368668 5.267668 
1 1 1   22    8   25 o   71.224   2.1536   51.252   3.0672   52.697   4.3684   49.847   4.3076   72.218   3.0244   70.229   3.0668 1.989792 4.307253 
1 1 1   22    8   26 o   40.525   3.3662   17.034   2.7083   16.502   4.0426   17.467   3.6480   39.859   5.0711   41.190   4.4283 -1.330940 6.732449 
1 1 1   22    8   27 o   62.955   2.6924   40.504   3.3365   39.867   4.3365   41.429   5.2232   62.483   3.4702   63.428   4.1174 -0.9451675 5.384725 
1 1 1   22    8   28 o   30.836   4.9282   10.324   2.9527   7.8103   3.7998   14.154   4.6910   26.167   7.0863   35.504   6.8508 -9.336655 9.856441 
1 1 1   22    8   29 o   50.039   3.4952   26.551   3.4135   26.608   4.3871   26.465   5.4339   50.426   4.3501   49.653   5.4719 0.7727013 6.990319 
1 1 1   22    8   30 o   26.269   7.3693   8.0450   5.3757   7.7119   6.2974   8.9397   10.321   25.266   9.3721   27.272   11.375 -2.005571 14.73866 
1 1 1   22    8   31 o   41.456   8.2831   21.352   6.6248   21.352   6.6248  ?   ?    41.456   8.2831  ?   ?       ?      ? 
1 1 1   22    8   32 o   43.508   7.4288   25.248   5.8164   22.100   6.7719   34.102   11.357   41.277   8.4940   45.739   12.190 -4.461956 14.85769 
1 1 1   22    9    0 o  215.604   4.4517  466.164   17.889  463.368   21.688  472.115   31.641  214.829   5.0540  216.378   7.3299 0.000000 0.000000 
1 1 1   22    9    1 o  141.698   2.3517  200.859   6.6578  208.447   9.6876  194.069   9.1652  144.226   3.3585  139.169   3.2928 5.057266 4.703401 
1 1 1   22    9    2 o  222.464   3.0113  496.571   13.398  496.975   19.007  496.173   18.889  222.552   4.2703  222.376   4.2470 0.1756134 6.022674 
1 1 1   22    9    3 o  148.061   2.3929  219.649   7.0851  215.736   9.9399  223.690   10.102  146.721   3.3874  149.402   3.3807 -2.681015 4.785740 
1 1 1   22    9    4 o  198.847   3.1464  395.974   12.157  400.877   19.734  392.975   15.433  199.748   4.9398  197.945   3.8983 1.802948 6.292706 
1 1 1   22    9    5 o   90.582   2.4876   82.945   4.3938   79.009   6.9531   85.562   5.6692   88.751   3.9172   92.413   3.0673 -3.662209 4.975256 
1 1 1   22    9    6 o  185.529   2.3234  344.963   8.6209  346.477   12.261  343.483   12.124  185.930   3.2972  185.128   3.2744 0.8023682 4.646881 
1 1 1   22    9    7 o  233.169   2.7131  545.368   12.652  544.921   17.894  545.816   17.891  233.073   3.8388  233.265   3.8350 -0.1921234 5.426149 
1 1 1   22    9    8 o  155.814   2.1338  242.783   6.6420  233.370   9.1309  253.362   9.6795  152.616   2.9915  159.013   3.0436 -6.397400 4.267594 
1 1 1   22    9    9 o   35.688   4.4970   13.251   3.1008   14.616   4.2109   11.634   4.5831   38.093   5.5270   33.282   7.0953 4.811169 8.993995 
1 1 1   22    9   10 o  106.409   2.0515  113.122   4.3586  107.585   5.9554  119.508   6.3961  103.616   2.8738  109.202   2.9285 -5.586266 4.103041 
1 1 1   22    9   11 o  281.334   3.6777  796.261   20.675  781.185   28.535  812.920   29.996  278.562   5.1219  284.105   5.2790 -5.542725 7.355412 
1 1 1   22    9   12 o   75.454   2.8827   58.662   4.2351   70.155   5.8006   45.540   6.1979   83.620   3.4684   67.288   4.6055 16.33236 5.765454 
1 1 1   22    9   13 o  104.806   2.5357  108.307   4.9836  104.854   6.0272  115.769   8.8607  102.273   2.9466  107.339   4.1274 -5.066177 5.071316 
1 1 1   22    9   14 o  174.787   2.2642  306.332   7.9139  302.705   11.082  310.107   11.305  173.733   3.1895  175.840   3.2145 -2.107147 4.528355 
1 1 1   22    9   15 o  101.851   2.1214  103.998   4.3203  107.068   6.1596  101.024   6.0613  103.332   2.9805  100.370   3.0195 2.962555 4.242722 
1 1 1   22    9   16 o  115.072   2.3572  132.868   5.2790  133.191   8.5129  132.667   6.7292  115.135   3.6969  115.010   2.9255 0.1244812 4.714396 
1 1 1   22    9   17 f  131.828   2.0830  173.454   5.4780  187.498   8.1005  161.620   7.4362  136.718   2.9625  126.937   2.9291 9.780594 4.166037 
1 1 1   22    9   18 o   82.292   2.2667   67.978   3.7289   67.499   5.1872   68.490   5.3641   81.997   3.1631   82.588   3.2475 -0.5910645 4.533358 
1 1 1   22    9   19 o  129.436   2.3478  167.829   6.0664  159.730   8.2744  177.242   8.9202  126.078   3.2815  132.794   3.3587 -6.716133 4.695613 
1 1 1   22    9   20 o   79.920   2.3019   64.231   3.6765   64.985   5.1179   63.428   5.2849   80.413   3.1823   79.426   3.3269 0.9871445 4.603827 
1 1 1   22    9   21 f   89.162   2.6885   80.889   4.7480   90.817   6.5862   70.147   6.8508   94.972   3.4675   83.352   4.1096 11.61977 5.376989 
1 1 1   22    9   22 o   90.147   2.0994   81.625   3.7727   79.880   5.1080   83.721   5.5961   89.108   2.8662   91.185   3.0685 -2.077316 4.198892 
1 1 1   22    9   23 o   78.489   2.7109   63.895   4.1445   75.551   5.6504   50.322   6.0975   86.558   3.2640   70.420   4.3293 16.13744 5.421858 
1 1 1   22    9   24 o   44.977   3.8533   21.725   3.3012   16.955   5.1380   25.077   4.3080   40.352   6.3666   49.603   4.3425 -9.251179 7.706532 
1 1 1   22    9   25 o   37.402   3.5639   14.445   2.6554   12.876   3.7216   16.071   3.7898   35.277   5.2747   39.527   4.7940 -4.249825 7.127760 
1 1 1   22    9   26 o   58.479   2.5101   34.568   2.9184   40.289   4.3423   29.855   3.9412   62.883   3.4527   54.074   3.6443 8.808262 5.020125 
1 1 1   22    9   27 o   57.622   3.3910   33.623   3.7011   37.914   6.5033   31.568   4.5012   59.922   5.4265   55.323   4.0681 4.598782 6.782058 
1 1 1   22    9   28 f   34.114   4.8081   13.024   3.1388   13.029   4.0097   13.015   5.0439   34.835   5.7554   33.394   7.7036 1.441174 9.616153 
1 1 1   22    9   29 o   43.909   4.2197   20.894   3.6936   18.824   5.0335   23.308   5.4369   41.507   6.0634   46.310   5.8700 -4.803356 8.439352 
1 1 1   22    9   30 o   22.667   6.9982   3.4356   5.3279   2.6307   6.1612   5.8217   10.609   20.189   8.6198   25.145   11.027 -4.956894 13.99648 
1 1 1   22    9   31 o   45.740   7.1680   30.287   5.9673   32.478   6.9957   24.434   11.434   53.331   6.5588   38.149   12.748 15.18230 14.33603 
1 1 1   22    9   32 o   20.949   6.7031   1.0900   5.0871  -1.1459   5.8185   8.3450   10.481   16.646   7.6375   25.251   11.018 -8.604774 13.40611 
1 1 1   22   10    0 o   23.304   8.5855   7.9419   4.8922   8.3505   5.6667   6.7463   9.6942   23.802   10.941   22.806   13.234 0.000000 0.000000 
1 1 1   22   10    1 o  188.970   2.5271  353.586   9.3568  379.336   15.026  337.278   11.958  194.480   3.8632  183.460   3.2591 11.02039 5.054247 
1 1 1   22   10    2 o  110.371   2.0513  121.891   4.5243  115.066   6.2956  129.180   6.5062  107.177   2.9370  113.565   2.8645 -6.387856 4.102649 
1 1 1   22   10    3 o  136.531   2.0652  186.343   5.6329  175.370   7.7784  198.444   8.1681  132.312   2.9394  140.750   2.9016 -8.438568 4.130332 
1 1 1   22   10    4 o  254.242   3.1477  647.383   15.792  659.043   24.509  639.105   20.651  256.114   4.7847  252.369   4.0914 3.744232 6.295438 
1 1 1   22   10    5 o  102.714   2.3434  107.094   4.7009   98.946   7.3375  112.766   6.1223   99.329   3.6935  106.099   2.8852 -6.769409 4.686838 
1 1 1   22   10    6 f   92.211   2.0888   83.547   3.8146   71.326   5.0180  100.276   5.8713   84.376   2.9736  100.046   2.9343 -15.67059 4.177617 
1 1 1   22   10    7 o  120.923   2.0340  146.466   4.9186  143.818   6.9083  149.188   7.0047  119.814   2.8829  122.031   2.8700 -2.217300 4.067961 
1 1 1   22   10    8 o  197.672   2.4174  391.263   9.5478  379.696   13.151  404.155   13.884  194.593   3.3792  200.750   3.4579 -6.156860 4.834887 
1 1 1   22   10    9 o   57.045   2.9505   32.631   3.3630   31.531   4.6332   33.856   4.8890   56.032   4.1344   58.057   4.2105 -2.024296 5.900997 
1 1 1   22   10   10 o  182.539   2.7519  336.360   9.6557  327.621   15.936  341.429   12.137  180.555   4.4131  184.523   3.2889 -3.968887 5.503787 
1 1 1   22   10   11 o  160.667   2.5188  259.072   8.0829  259.926   11.156  258.128   11.727  160.960   3.4655  160.373   3.6562 0.5872040 5.037601 
1 1 1   22   10   12 o   92.606   2.1446   86.010   3.9702   88.938   5.6105   83.073   5.6190   94.189   2.9783   91.022   3.0866 3.167267 4.289211 
1 1 1   22   10   13 o  105.803   2.2526  109.344   4.6572   99.582   5.8847  125.707   7.6188   99.669   2.9522  111.937   3.4032 -12.26810 4.505188 
1 1 1   22   10   14 o   38.221   4.7484   15.672   3.4015   17.862   4.4186   12.486   5.3293   42.091   5.2488   34.351   7.9146 7.740070 9.496869 
1 1 1   22   10   15 o   75.949   2.4411   57.893   3.7056   57.390   5.1407   58.437   5.3464   75.610   3.3995   76.288   3.5041 -0.6774292 4.882128 
1 1 1   22   10   16 o   94.427   2.5429   90.045   4.6612   87.571   7.5074   91.598   5.9461   93.311   4.0228   95.542   3.1117 -2.231201 5.085828 
1 1 1   22   10   17 o  120.383   2.0696  144.947   4.9752  137.309   6.8133  153.672   7.2821  116.997   2.9117  123.768   2.9418 -6.770905 4.139159 
1 1 1   22   10   18 o  190.870   2.8857  365.553   10.459  362.573   12.883  371.316   17.914  189.943   3.3912  191.796   4.6700 -1.852951 5.771392 
1 1 1   22   10   19 o   60.880   2.9137   37.417   3.5392   34.500   5.0112   40.321   4.9991   58.490   4.2838   63.271   3.9505 -4.781563 5.827332 
1 1 1   22   10   20 o  152.343   2.4102  231.103   7.3021  211.049   9.7192  257.092   11.065  144.847   3.3550  159.838   3.4612 -14.99106 4.820340 
1 1 1   22   10   21 o   77.895   2.6003   61.266   4.0473   62.416   5.6369   60.042   5.8147   78.668   3.5827   77.123   3.7698 1.545250 5.200644 
1 1 1   22   10   22 o   39.268   3.7434   15.764   2.9297   17.295   4.1517   14.245   4.1347   41.208   5.0375   37.327   5.5385 3.880749 7.486715 
1 1 1   22   10   23 o   76.610   2.1817   59.301   3.3284   66.081   4.7338   52.673   4.6808   80.982   2.9228   72.238   3.2398 8.743973 4.363361 
1 1 1   22   10   24 o   86.879   2.3558   77.626   4.0153   68.325   6.0686   84.869   5.3550   82.055   3.6979   91.703   2.9198 -9.647888 4.711643 
1 1 1   22   10   25 o   80.872   2.3007   66.250   3.7148   68.413   5.4483   64.370   5.0781   82.080   3.3189   79.665   3.1872 2.415466 4.601456 
1 1 1   22   10   26 o   34.239   4.1073   12.507   2.6883   12.389   3.4652   12.687   4.2604   34.488   5.0238   33.989   6.4994 0.4989166 8.214684 
1 1 1   22   10   27 o   25.686   5.2612   7.5118   2.8476   7.4099   3.8397   7.6363   4.2450   25.531   7.2058   25.840   7.6680 -0.3094597 10.52249 
1 1 1   22   10   28 o   40.014   6.4426   20.372   3.6889   20.740   3.9512   17.873   10.295   44.510   4.4386   35.518   12.097 8.991100 12.88520 
1 1 1   22   10   29 o   55.491   3.1782   31.324   3.3692   28.858   4.1250   36.267   5.8395   52.662   3.9165   58.320   5.0064 -5.658302 6.356343 
1 1 1   22   10   30 f   61.245   6.1507   48.598   6.4255   53.299   7.8526   39.071   11.178   69.548   5.6455   52.942   10.929 16.60511 12.30131 
1 1 1   22   10   31 o   21.322   6.6688   3.2272   5.2794   4.3049   6.0794  -0.0780   10.647   21.102   8.7613   21.542   10.056 -0.4397049 13.33755 
1 1 1   22   10   32 f   39.344   8.4197   20.399   6.4330   20.399   6.4330  ?   ?    39.344   8.4197  ?   ?       ?      ? 
1 1 1   22   11    0 o   28.447   8.2506   11.317   4.5064   11.177   5.5905   11.578   7.6145   28.852   10.544   28.043   12.693 0.000000 0.000000 
1 1 1   22   11    1 o  110.840   2.0204  122.578   4.4699  114.620   6.0996  131.809   6.5694  106.970   2.8511  114.710   2.8635 -7.740135 4.040796 
1 1 1   22   11    2 o  307.644   3.7104  953.838   22.674  934.607   33.918  969.376   30.488  304.725   5.5654  310.564   4.9085 -5.839203 7.420707 
1 1 1   22   11    3 o   94.657   2.2287   90.050   4.1977   86.891   6.1952   92.731   5.7077   93.106   3.3269   96.208   2.9664 -3.101135 4.457336 
1 1 1   22   11    4 o  110.454   2.1882  122.197   4.8047  122.736   7.2094  121.766   6.4446  110.661   3.2574  110.247   2.9228 0.4137802 4.376475 
1 1 1   22   11    5 o   65.113   2.7265   42.793   3.5155   35.801   4.9610   49.845   4.9823   59.721   4.1535   70.504   3.5333 -10.78332 5.453038 
1 1 1   22   11    6 o   72.371   3.3305   54.446   4.3476   48.363   7.8944   57.095   5.2087   69.285   5.6971   75.457   3.4514 -6.172729 6.661006 
1 1 1   22   11    7 o  199.221   2.6333  399.290   10.424  388.347   15.536  408.250   14.059  196.690   3.9493  201.753   3.4841 -5.062454 5.266545 
1 1 1   22   11    8 o  117.252   2.2172  138.230   5.1584  134.365   7.7389  141.319   6.9197  115.753   3.3428  118.751   2.9135 -2.997459 4.434329 
1 1 1   22   11    9 o  126.334   2.1931  159.501   5.5039  164.147   8.3303  155.901   7.3323  127.946   3.2554  124.722   2.9395 3.223846 4.386111 
1 1 1   22   11   10 o  144.466   2.4109  207.970   6.9218  197.781   9.1976  221.278   10.511  140.430   3.2748  148.502   3.5391 -8.071640 4.821784 
1 1 1   22   11   11 o   96.561   2.3656   91.213   4.4473   84.123   5.5891  103.449   7.3426   91.599   3.0508  101.523   3.6162 -9.924248 4.731251 
1 1 1   22   11   12 o   88.610   2.2004   78.820   3.8950   81.407   5.4399   76.097   5.5794   90.111   3.0184   87.108   3.2026 3.002464 4.400829 
1 1 1   22   11   13 o  128.169   2.2435  165.156   5.6948  167.758   7.5775  161.780   8.6324  129.359   2.9289  126.978   3.3992 2.380646 4.486936 
1 1 1   22   11   14 o  156.943   2.3394  247.623   7.2827  250.764   9.7310  243.624   10.981  158.113   3.0772  155.772   3.5246 2.341537 4.678867 
1 1 1   22   11   15 o  108.963   2.2675  119.672   4.8998  123.539   6.5814  114.863   7.3392  110.975   2.9652  106.951   3.4311 4.024315 4.534902 
1 1 1   22   11   16 o  181.692   2.9302  332.889   9.9697  329.960   17.452  334.309   12.147  180.902   4.8235  182.482   3.3282 -1.580185 5.860337 
1 1 1   22   11   17 o  161.867   2.3638  263.914   7.6296  276.088   10.556  250.601   11.039  165.820   3.1831  157.915   3.4954 7.905304 4.727562 
1 1 1   22   11   18 o   56.697   3.1458   32.927   3.5005   35.711   4.6565   29.309   5.3081   59.553   3.9096   53.841   4.9294 5.711212 6.291548 
1 1 1   22   11   19 o   48.734   3.4338   24.079   3.3391   22.961   4.8122   25.116   4.6371   47.618   5.0530   49.850   4.6510 -2.232273 6.867599 
1 1 1   22   11   20 o   60.346   2.7030   36.861   3.2305   43.319   4.6154   30.659   4.5232   65.586   3.5186   55.106   4.1041 10.47932 5.405934 
1 1 1   22   11   21 o   83.666   2.4218   70.774   4.0410   73.650   5.5846   67.614   5.8545   85.487   3.2664   81.846   3.5765 3.641197 4.843618 
1 1 1   22   11   22 o   89.201   2.5187   80.288   4.4625   79.854   5.9648   80.839   6.7253   88.977   3.3519   89.425   3.7603 -0.4480591 5.037333 
1 1 1   22   11   23 o   23.050   5.2302   5.4436   2.7449   4.4168   3.7346   6.6501   4.0481   21.197   7.2835   24.904   7.5081 -3.707317 10.46044 
1 1 1   22   11   24 o   66.566   2.6135   45.415   3.4139   42.830   5.2805   47.271   4.4749   64.810   4.0738   68.321   3.2749 -3.510803 5.226935 
1 1 1   22   11   25 o   32.047   5.1221   11.338   3.0134   11.173   3.6151   11.713   5.4548   32.160   5.8353   31.934   8.4198 0.2264099 10.24425 
1 1 1   22   11   26 o   53.668   2.7175   29.377   2.8831   28.364   3.7731   30.799   4.4696   52.654   3.5829   54.682   4.0869 -2.027634 5.435045 
1 1 1   22   11   27 o   45.268   3.2307   21.414   2.9122   21.864   3.9667   20.887   4.2890   45.882   4.3226   44.653   4.8027 1.229897 6.461498 
1 1 1   22   11   28 o   41.711   4.0173   18.038   3.2610   15.741   4.0788   22.108   5.4290   38.367   5.3154   45.054   6.0250 -6.687004 8.034593 
1 1 1   22   11   29 o   22.253   5.5514   5.2682   3.0564   3.7042   3.9230   7.6837   4.8754   19.360   7.3470   25.146   8.3243 -5.786018 11.10279 
1 1 1   22   11   30 o   31.267   12.084   0.0000   0.0000  ?   ?    15.539   10.756  ?   ?    31.267   12.084      ?      ? 
1 1 1   22   11   31 o   23.983   7.1825   6.3275   5.3361   4.9705   6.1778   10.315   10.589   21.540   8.8788   26.426   11.292 -4.885855 14.36491 
1 1 1   22   11   32 o   21.727   6.6421   5.5448   5.3386   7.2963   6.1804   0.3969   10.596   22.959   9.0881   20.495   9.6891 2.463409 13.28430 
1 1 1   22   12    0 o   29.350   8.6307   12.357   4.8110   12.903   5.4314   10.372   10.366   32.197   9.6933   26.502   14.283 0.000000 0.000000 
1 1 1   22   12    1 o  157.839   2.3052  249.699   7.2129  249.809   10.952  249.615   9.5856  157.846   3.4691  157.833   3.0366 0.1290894E-01 4.610377 
1 1 1   22   12    2 o  179.009   2.4429  321.408   8.6724  320.363   13.132  322.216   11.549  178.720   3.6739  179.298   3.2207 -0.5779266 4.885702 
1 1 1   22   12    3 o  105.518   2.2265  112.114   4.6665  106.417   6.9131  116.883   6.3249  103.027   3.3550  108.007   2.9280 -4.980049 4.452980 
1 1 1   22   12    4 o  161.177   2.3245  260.190   7.4203  262.216   11.331  258.669   9.8188  161.698   3.5036  160.656   3.0559 1.042313 4.649021 
1 1 1   22   12    5 o   57.423   2.9432   33.135   3.3719   30.241   4.7344   36.115   4.8036   54.867   4.3144   59.978   4.0045 -5.110668 5.886390 
1 1 1   22   12    6 o  133.653   2.6433  177.126   6.4975  184.679   11.908  173.924   7.7536  135.569   4.3917  131.737   2.9428 3.831985 5.286508 
1 1 1   22   12    7 o   93.623   2.2269   87.984   4.1628   85.581   6.0123   90.196   5.7695   92.386   3.2539   94.860   3.0410 -2.474030 4.453733 
1 1 1   22   12    8 o   40.164   4.4088   16.177   3.5163   17.246   5.3628   15.372   4.6571   41.302   6.4923   39.026   5.9666 2.275204 8.817609 
1 1 1   22   12    9 o   67.848   2.9273   46.114   3.9398   45.214   5.2244   47.301   5.9990   67.101   3.8929   68.595   4.3728 -1.494034 5.854551 
1 1 1   22   12   10 o  111.686   2.3678  125.305   5.2708  127.384   7.1962  122.899   7.7419  112.703   3.1925  110.670   3.4977 2.033516 4.735662 
1 1 1   22   12   11 o   30.513   5.1749   10.068   3.1525   12.227   4.2301   7.3695   4.7279   34.229   6.4160   26.797   8.1210 7.431675 10.34972 
1 1 1   22   12   12 o  108.364   2.3702  116.105   5.0982  103.605   6.7306  132.932   7.8088  101.624   3.3115  115.103   3.3921 -13.47886 4.740492 
1 1 1   22   12   13 o   77.845   2.7479   60.802   4.2530   60.095   5.6978   61.691   6.3911   77.354   3.6830   78.336   4.0793 -0.9821930 5.495879 
1 1 1   22   12   14 o  162.502   2.3599  265.905   7.6386  254.462   11.170  275.957   10.469  159.174   3.5088  165.829   3.1566 -6.654999 4.719728 
1 1 1   22   12   15 o   96.529   2.2407   93.453   4.3134  103.404   6.1986   84.111   6.0062  101.521   3.0529   91.538   3.2807 9.982185 4.481410 
1 1 1   22   12   16 o   84.328   2.8774   69.359   4.7767   86.007   7.5925   58.453   6.1453   92.440   4.1067   76.216   4.0315 16.22398 5.754843 
1 1 1   22   12   17 o   43.908   3.9250   19.837   3.3788   21.413   4.4776   17.754   5.1492   46.032   4.8636   41.783   6.1618 4.248814 7.849975 
1 1 1   22   12   18 o   83.384   2.4213   69.041   4.0055   76.758   6.1605   63.388   5.2720   87.357   3.5260   79.411   3.3194 7.945511 4.842681 
1 1 1   22   12   19 o   53.133   3.2470   28.386   3.4404   31.281   5.0851   25.942   4.6721   55.620   4.5713   50.646   4.6124 4.973328 6.493958 
1 1 1   22   12   20 o   67.915   2.4782   46.355   3.3602   43.771   4.5912   49.336   4.9311   65.886   3.4842   69.943   3.5251 -4.056656 4.956392 
1 1 1   22   12   21 o   93.532   2.8412   92.377   4.7045   97.474   5.5856   79.934   8.7267   98.440   2.8371   88.625   4.9234 9.815277 5.682321 
1 1 1   22   12   22 o   58.098   3.0661   34.418   3.3622   34.626   4.1321   34.010   5.7837   58.520   3.5305   57.677   5.0139 0.8432045 6.132197 
1 1 1   22   12   23 o   60.416   2.4722   36.567   2.9672   33.553   3.9277   40.575   4.5287   57.567   3.4114   63.266   3.5791 -5.698662 4.944442 
1 1 1   22   12   24 o   45.370   3.5036   21.534   3.0699   20.185   4.9414   22.382   3.9177   43.989   5.6166   46.751   4.1899 -2.762104 7.007256 
1 1 1   22   12   25 o   36.795   3.6956   14.036   2.6900   13.466   3.5245   14.831   4.1633   36.003   4.8948   37.587   5.5383 -1.583851 7.391277 
1 1 1   22   12   26 o   22.298   4.9661   5.6020   2.6213   7.3805   3.3333   2.7193   4.2437   25.657   6.4883   18.939   7.5200 6.717783 9.932208 
1 1 1   22   12   27 o   40.657   3.4277   17.404   2.7850   16.822   3.8473   18.045   4.0368   39.958   4.8142   41.356   4.8806 -1.397938 6.855412 
1 1 1   22   12   28 o   45.876   3.6170   21.869   3.2490   19.743   4.1211   25.359   5.2812   43.195   4.7704   48.556   5.4383 -5.360924 7.234037 
1 1 1   22   12   29 o   34.816   6.8584   13.607   3.8696   12.280   4.1885   21.339   10.110   32.445   6.6834   37.186   11.978 -4.740673 13.71679 
1 1 1   22   12   30 o   31.691   7.0293   13.609   4.4537   13.454   4.9315   14.292   10.372   33.149   7.5971   30.233   11.829 2.916203 14.05863 
1 1 1   22   12   31 o   23.236   7.0762   4.7474   5.1366   2.7363   5.8696   11.325   10.615   19.421   8.3565   27.051   11.422 -7.629429 14.15244 
1 1 1   22   13    0 o   40.128   7.9072   24.774   5.1580   28.559   5.8526   11.606   10.916   52.432   5.6993   27.824   14.752 0.000000 0.000000 
1 1 1   22   13    1 o  174.404   2.6215  305.187   9.1438  305.971   12.970  304.413   12.893  174.625   3.7137  174.182   3.7010 0.4431458 5.242982 
1 1 1   22   13    2 o  251.577   2.9062  635.549   14.623  633.499   20.641  637.614   20.718  251.169   4.1090  251.984   4.1109 -0.8140259 5.812400 
1 1 1   22   13    3 f   85.367   2.2661   73.067   3.8686   72.663   5.5018   73.462   5.4408   85.131   3.2313   85.602   3.1780 -0.4701309 4.532222 
1 1 1   22   13    4 o  169.395   2.2337  287.668   7.5674  287.454   10.723  287.881   10.681  169.331   3.1663  169.458   3.1515 -0.1277161 4.467368 
1 1 1   22   13    5 o  160.269   2.2040  257.037   7.0582  245.459   9.7441  269.818   10.238  156.479   3.1135  164.059   3.1202 -7.579971 4.407907 
1 1 1   22   13    6 o  189.198   2.9624  358.336   10.498  363.146   18.474  356.042   12.759  189.984   4.8620  188.412   3.3859 1.572510 5.924813 
1 1 1   22   13    7 o  144.819   2.8685  197.002   7.9698  165.392   9.7307  261.417   13.891  128.357   3.7905  161.281   4.3064 -32.92499 5.736948 
1 1 1   22   13    8 o  143.321   2.4450  206.115   7.0063  212.455   9.9319  199.835   9.8850  145.521   3.4125  141.121   3.5023 4.400375 4.889930 
1 1 1   22   13    9 o   96.105   3.0087   91.658   5.6595   87.437   7.2185   98.393   9.1176   93.312   3.8680   98.898   4.6096 -5.586449 6.017438 
1 1 1   22   13   10 o  117.045   2.1988  137.419   5.1210  136.863   7.6283  137.876   6.9093  116.813   3.2652  117.278   2.9457 -0.4645691 4.397549 
1 1 1   22   13   11 o  145.677   2.2728  212.438   6.5563  215.819   10.037  209.922   8.6589  146.656   3.4219  144.697   2.9921 1.959167 4.545538 
1 1 1   22   13   12 f  117.045   2.0949  137.378   4.9032  137.330   6.8796  137.428   6.9902  117.027   2.9393  117.063   2.9856 -0.3665161E-01 4.189713 
1 1 1   22   13   13 o  140.158   2.2798  194.651   6.2718  184.884   8.0398  209.836   10.024  135.764   2.9610  144.553   3.4674 -8.789413 4.559601 
1 1 1   22   13   14 o   23.241   5.5914   5.1312   3.1324   6.0757   4.2285   3.9826   4.6631   24.508   7.7319   21.974   8.0791 2.533855 11.18274 
1 1 1   22   13   15 o  109.048   2.1481  119.323   4.6833  123.764   6.6568  114.970   6.5900  111.062   2.9969  107.034   3.0784 4.028244 4.296284 
1 1 1   22   13   16 o  112.341   3.1046  127.225   6.8463  127.459   10.769  127.067   8.8695  112.339   4.7930  112.344   3.9475 -0.5722046E-02 6.209263 
1 1 1   22   13   17 o  103.570   2.2707  107.475   4.6607  105.608   6.1631  109.969   7.1229  102.553   3.0049  104.588   3.4052 -2.034698 4.541446 
1 1 1   22   13   18 o   49.861   3.8988   25.637   3.7644   26.981   4.8369   23.571   5.9948   51.652   4.6822   48.070   6.2355 3.581596 7.797666 
1 1 1   22   13   19 o  126.533   2.2384  160.529   5.6074  164.944   8.6118  157.280   7.3882  127.988   3.3643  125.078   2.9534 2.910164 4.476736 
1 1 1   22   13   20 o   81.378   2.3382   66.753   3.8055   66.961   5.3721   66.544   5.3915   81.507   3.2955   81.248   3.3179 0.2587738 4.676414 
1 1 1   22   13   21 o   31.608   5.0513   10.880   3.0543   11.322   3.8833   10.162   4.9459   32.665   6.1692   30.551   8.0002 2.114367 10.10258 
1 1 1   22   13   22 o   28.271   5.1156   9.4852   3.1093   12.153   3.7633   3.7466   5.5194   34.344   5.4788   22.198   8.6406 12.14651 10.23116 
1 1 1   22   13   23 o   45.150   3.5196   21.498   3.0824   16.078   4.4487   26.502   4.2747   39.353   5.6524   50.947   4.1953 -11.59429 7.039159 
1 1 1   22   13   24 o   56.500   2.8300   33.011   3.1028   31.371   4.9603   34.065   3.9768   55.158   4.4964   57.842   3.4377 -2.683197 5.660011 
1 1 1   22   13   25 o   23.554   5.0885   6.2035   2.6330   6.8853   3.4978   5.3119   3.9998   24.806   6.8352   22.302   7.5398 2.503664 10.17692 
1 1 1   22   13   26 o   38.832   3.8913   16.849   2.7632   18.924   3.5322   13.575   4.4360   42.770   4.1293   34.894   6.5968 7.876106 7.782611 
1 1 1   22   13   27 o   25.234   5.2782   7.7175   3.0594   10.138   3.9184   3.9370   4.8965   29.745   6.7413   20.723   8.1237 9.021896 10.55648 
1 1 1   22   13   28 o   44.739   3.7017   21.743   3.1936   22.469   4.0701   20.581   5.1517   46.179   4.4069   43.299   5.9489 2.879372 7.403374 
1 1 1   22   13   29 o   23.087   6.6854   4.9102   3.6513   4.5023   3.8993   7.8142   10.404   20.241   7.3930   25.933   11.141 -5.692068 13.37077 
1 1 1   22   13   30 o   21.662   6.6103   4.3070   5.0018   5.1828   5.8172   1.8231   9.7966   21.632   8.7226   21.692   9.9349 -0.6007195E-01 13.22065 
1 1 1   22   13   31 o   22.136   10.152   0.0000   0.0000  ?   ?    3.6756   10.270  ?   ?    22.136   10.152      ?      ? 
1 1 1   22   14    0 o  149.223   3.7942  226.469   10.337  229.743   12.401  219.016   18.711  151.244   4.1065  147.202   6.3813 0.000000 0.000000 
1 1 1   22   14    1 o  110.473   2.2210  121.949   4.8633  119.465   6.4307  125.267   7.4332  109.180   2.9450  111.766   3.3254 -2.585823 4.441967 
1 1 1   22   14    2 o   60.862   2.8603   37.215   3.4796   38.544   4.9089   35.873   4.9331   61.960   3.9613   59.764   4.1271 2.195610 5.720611 
1 1 1   22   14    3 o   71.086   2.6646   50.494   3.7798   54.407   5.5710   47.157   5.1451   73.625   3.7834   68.546   3.7530 5.078316 5.329105 
1 1 1   22   14    4 f   75.714   2.5522   57.610   3.8562   56.035   5.5987   59.032   5.3189   74.718   3.7466   76.711   3.4668 -1.992897 5.104497 
1 1 1   22   14    5 o  219.057   3.3589  481.354   14.464  490.646   22.747  475.047   18.740  220.708   5.1532  217.406   4.3098 3.302109 6.717860 
1 1 1   22   14    6 o  135.996   2.6481  186.181   7.1752  167.934   10.165  204.298   10.129  129.310   3.9306  142.682   3.5496 -13.37161 5.296150 
1 1 1   22   14    7 o  100.650   2.6679  102.125   5.3429   96.729   7.8353  106.815   7.3045   98.131   3.9923  103.170   3.5401 -5.038597 5.335764 
1 1 1   22   14    8 o  153.133   2.3451  234.711   7.0795  232.252   9.2394  238.206   11.018  152.202   3.0352  154.063   3.5757 -1.861542 4.690224 
1 1 1   22   14    9 o  130.385   2.0815  170.422   5.4279  170.668   7.6609  170.174   7.6917  130.480   2.9357  130.289   2.9518 0.1907501 4.163065 
1 1 1   22   14   10 o   86.994   2.3082   75.961   4.0137   78.271   5.6483   73.605   5.7046   88.336   3.1971   85.652   3.3301 2.684525 4.616373 
1 1 1   22   14   11 o  104.695   2.2379  109.966   4.6788  109.984   6.8074  109.950   6.4414  104.694   3.2511  104.696   3.0763 -0.2502441E-02 4.475829 
1 1 1   22   14   12 o   63.289   2.8474   40.292   3.5997   37.732   5.0585   42.918   5.1236   61.243   4.1298   65.335   3.9210 -4.092102 5.694727 
1 1 1   22   14   13 o   59.633   3.1919   35.231   3.7533   32.555   4.8475   39.237   5.9309   56.875   4.2616   62.391   4.7530 -5.516251 6.383749 
1 1 1   22   14   14 o   87.852   2.3588   77.636   4.1181   89.043   5.8933   66.752   5.7568   94.191   3.1284   81.513   3.5312 12.67832 4.717645 
1 1 1   22   14   15 o  100.586   2.7604  105.205   5.1438  111.634   6.3093   92.461   8.8828  105.455   2.9915   95.717   4.6401 9.738617 5.520840 
1 1 1   22   14   16 o   84.659   2.3103   71.189   3.8823   60.306   5.2103   84.773   5.8210   77.457   3.3633   91.861   3.1684 -14.40455 4.620677 
1 1 1   22   14   17 o   71.563   2.4203   51.262   3.4553   47.820   4.6910   55.344   5.1087   68.952   3.4016   74.173   3.4438 -5.220863 4.840523 
1 1 1   22   14   18 o   93.363   2.3374   87.598   4.3616   84.596   6.0357   90.879   6.3099   91.693   3.2912   95.032   3.3199 -3.339355 4.674803 
1 1 1   22   14   19 o   62.120   2.7461   39.174   3.3951   43.024   4.7617   35.192   4.8423   65.278   3.6473   58.962   4.1063 6.315742 5.492155 
1 1 1   22   14   20 o  121.607   2.0054  148.670   4.8734  146.442   6.7357  151.118   7.0599  120.662   2.7911  122.551   2.8804 -1.888504 4.010863 
1 1 1   22   14   21 o   90.875   2.1876   84.043   3.9272   88.831   5.2566   77.996   5.9081   93.903   2.7989   87.846   3.3627 6.056320 4.375166 
1 1 1   22   14   22 o   89.249   2.0242   79.899   3.5833   76.895   4.7341   83.929   5.4832   87.338   2.7102   91.160   3.0075 -3.822540 4.048491 
1 1 1   22   14   23 o   30.548   4.4905   9.8014   2.7150   6.3408   3.6081   14.318   4.1221   24.058   7.0492   37.038   5.5648 -12.97934 8.980944 
1 1 1   22   14   24 o   19.650   5.0629   3.4542   2.5430   2.6162   3.2491   4.7792   4.0857   17.656   6.6904   21.644   7.6006 -3.987801 10.12579 
1 1 1   22   14   25 o   47.902   3.0423   24.487   2.8102   30.259   3.8638   18.004   4.0947   54.345   3.5549   41.460   4.9381 12.88499 6.084607 
1 1 1   22   14   26 o   52.018   2.9036   27.807   2.9969   23.433   4.0324   33.202   4.4791   47.428   4.2511   56.607   3.9563 -9.179100 5.807231 
1 1 1   22   14   27 o   51.844   3.6123   26.685   3.5142   23.306   4.1938   34.652   6.4394   47.104   4.4517   56.583   5.6902 -9.479511 7.224630 
1 1 1   22   14   28 o   20.134   5.4881   4.1031   3.1135   4.4682   4.0836   3.5962   4.8117   20.393   7.5505   19.876   7.9667 0.5169525 10.97624 
1 1 1   22   14   29 o   19.239   5.9123   2.2670   3.8802   3.8205   4.2227  -6.1599   9.8349   19.518   7.5659   18.961   9.0872 0.5574970 11.82453 
1 1 1   22   14   30 o   25.119   7.0100   8.6403   5.1267   9.5408   5.9483   6.0391   10.110   26.335   9.1783   23.902   10.598 2.432835 14.02003 
1 1 1   22   15    0 o  124.782   3.3676  156.843   8.3452  157.180   12.361  156.561   11.313  124.865   4.9667  124.700   4.5491 0.000000 0.000000 
1 1 1   22   15    1 o  116.020   3.0176   97.156   5.9214  245.672   12.907   57.563   6.6641  156.371   4.1270   75.668   4.4035 80.70351 6.035172 
1 1 1   22   15    2 o  177.752   4.4383  317.690   15.778  317.690   15.778  ?   ?   177.752   4.4383  ?   ?       ?      ? 
1 1 1   22   15    3 o  134.252   2.2101  180.443   5.8722  182.689   9.0033  178.781   7.7467  134.952   3.3357  133.551   2.9003 1.400620 4.420275 
1 1 1   22   15    4 o   96.742   2.4676   93.750   4.7691   90.633   6.5595   97.246   6.9462   95.042   3.4508   98.441   3.5281 -3.398575 4.935143 
1 1 1   22   15    5 o   88.173   2.5063   77.354   4.3662   73.991   5.6935   82.154   6.8032   85.886   3.3146   90.459   3.7604 -4.573601 5.012667 
1 1 1   22   15    6 o  216.648   3.3183  475.188   14.266  501.862   19.367  443.536   21.096  223.435   4.3338  209.861   5.0262 13.57437 6.636603 
1 1 1   22   15    7 o  194.969   2.8492  381.925   11.108  378.640   15.809  385.128   15.612  194.131   4.0717  195.806   3.9866 -1.675217 5.698419 
1 1 1   22   15    8 o  142.493   2.1404  202.765   6.0868  190.624   8.2881  216.980   8.9681  137.885   3.0054  147.102   3.0483 -9.217651 4.280728 
1 1 1   22   15    9 o  158.341   2.3397  251.928   7.3712  247.922   10.950  255.249   9.9680  157.159   3.4837  159.523   3.1243 -2.364105 4.679452 
1 1 1   22   15   10 o  132.876   2.2392  177.239   5.9300  176.140   8.7442  178.175   8.0690  132.476   3.3003  133.277   3.0271 -0.8015137 4.478340 
1 1 1   22   15   11 f  104.917   2.3115  110.310   4.7640  109.520   6.1719  111.475   7.4932  104.490   2.9534  105.345   3.5565 -0.8552475 4.622900 
1 1 1   22   15   12 o   65.786   3.1022   42.260   3.9871   37.878   5.0294   49.671   6.5412   61.363   4.0981   70.209   4.6584 -8.845383 6.204446 
1 1 1   22   15   13 o   90.442   2.4674   81.938   4.4301   80.317   5.8899   84.050   6.7225   89.438   3.2928   91.447   3.6756 -2.009361 4.934832 
1 1 1   22   15   14 o   82.322   2.5990   68.487   4.2579   73.085   5.8763   63.405   6.1781   85.273   3.4456   79.370   3.8920 5.902885 5.198020 
1 1 1   22   15   15 o   33.171   4.9863   11.737   3.1978   12.518   4.3309   10.800   4.7418   34.510   6.5128   31.831   7.5523 2.679550 9.972637 
1 1 1   22   15   16 o   90.083   2.6226   77.634   4.5377   96.416   7.8536   68.221   5.5597   97.802   4.0150   82.364   3.3751 15.43813 5.245148 
1 1 1   22   15   17 o   45.419   3.8737   21.070   3.4122   28.106   4.9825   14.856   4.6825   52.690   4.7281   38.147   6.1374 14.54258 7.747406 
1 1 1   22   15   18 o   27.752   5.4592   8.0415   3.2051   5.6777   4.3303   10.905   4.7664   23.736   7.8452   31.768   7.5939 -8.032166 10.91850 
1 1 1   22   15   19 o  100.247   2.2835   98.913   4.5245   83.446   5.9109  120.799   7.0313   90.998   3.2478  109.496   3.2108 -18.49831 4.566959 
1 1 1   22   15   20 o   45.488   3.1849   21.144   2.8737   21.804   3.8634   20.326   4.2996   46.343   4.1683   44.633   4.8166 1.710690 6.369793 
1 1 1   22   15   21 o   35.278   5.5000   13.396   3.2683   13.367   3.6947   13.498   7.0076   36.067   5.1220   34.489   9.7348 1.577747 11.00006 
1 1 1   22   15   22 o   16.665   4.8734   1.1351   2.6513   1.7707   3.5271   0.3095   4.0199   17.059   6.8278   16.272   6.9556 0.7865620 9.746726 
1 1 1   22   15   23 o   53.803   3.1852   29.407   3.1762   28.643   3.8121   31.142   5.7437   52.981   3.5976   54.625   5.2574 -1.644718 6.370458 
1 1 1   22   15   24 o   54.166   2.5772   25.809   2.5842   18.732   3.0442   44.066   4.8894   42.784   3.5576   65.547   3.7297 -22.76282 5.154313 
1 1 1   22   15   25 o   37.375   3.8613   15.292   2.7389   17.068   3.6554   13.018   4.1357   40.466   4.5166   34.285   6.2641 6.180225 7.722595 
1 1 1   22   15   26 o   29.979   4.8330   10.352   2.8383   9.7862   4.0569   10.894   3.9724   29.048   7.0455   30.910   6.6176 -1.862049 9.666044 
1 1 1   22   15   27 o   34.060   4.6801   13.064   3.0388   11.703   3.9508   15.034   4.7552   32.023   6.3950   36.097   6.8351 -4.074726 9.360248 
1 1 1   22   15   28 o   16.180   4.9193   0.1999   3.0500   3.1083   4.1932  -3.0676   4.4445   18.666   7.4552   13.694   6.4201 4.971945 9.838543 
1 1 1   22   15   29 o   31.336   6.7410   12.938   3.9208   12.474   4.2753   15.392   9.8349   32.187   6.8464   30.486   11.614 1.700407 13.48202 
1 1 1   22   15   30 o   18.677   6.2050  -1.6621   4.7604  -3.5413   5.4009   4.8810   10.078   14.591   6.9070   22.764   10.310 -8.173895 12.40992 
1 1 1   22   16    0 o  100.499   3.4488  101.989   6.8902  100.843   9.5088  103.256   9.9980   99.921   4.7815  101.077   4.9713 0.000000 0.000000 
1 1 1   22   16    1 f  175.858   2.6505  310.488   9.3220  311.611   13.144  309.351   13.223  176.182   3.7302  175.535   3.7665 0.6467133 5.301030 
1 1 1   22   16    2 o  195.384   4.1435  379.246   15.469  365.260   19.065  406.186   26.461  190.450   5.0054  200.319   6.6047 -9.869171 8.287096 
1 1 1   22   16    3 o  103.354   4.1023  107.327   8.4798  107.327   8.4798  ?   ?   103.354   4.1023  ?   ?       ?      ? 
1 1 1   22   16    4 o  169.901   2.4398  289.554   8.2131  289.037   10.892  290.235   12.505  169.764   3.2079  170.038   3.6771 -0.2738800 4.879685 
1 1 1   22   16    5 o   43.797   3.7985   19.322   3.3253   20.226   4.7812   18.474   4.6280   44.791   5.3373   42.802   5.4062 1.988426 7.596952 
1 1 1   22   16    6 f  188.318   2.5773  352.597   9.5412  374.134   15.131  338.381   12.293  192.988   3.9203  183.647   3.3470 9.340073 5.154686 
1 1 1   22   16    7 o  101.396   2.9691  104.649   5.4465  100.344   10.051  106.439   6.4804   99.781   5.0368  103.011   3.1455 -3.230743 5.938289 
1 1 1   22   16    8 o  165.263   2.9911  271.467   9.4805  286.122   16.029  263.583   11.757  168.524   4.7557  162.001   3.6288 6.523315 5.982099 
1 1 1   22   16    9 o  197.676   2.4726  392.390   9.7748  396.897   13.909  387.992   13.740  198.797   3.4983  196.555   3.4952 2.241882 4.945143 
1 1 1   22   16   10 o  139.905   2.4311  197.497   6.6898  191.137   10.361  202.045   8.7605  137.907   3.7567  141.902   3.0868 -3.995560 4.862208 
1 1 1   22   16   11 o   90.887   2.2583   82.914   4.1034   83.210   5.7283   82.602   5.8809   91.059   3.1454   90.716   3.2414 0.3431702 4.516633 
1 1 1   22   16   12 o   46.120   3.6090   21.165   3.3023   18.942   4.3499   24.189   5.0736   43.311   5.0217   48.928   5.1848 -5.616398 7.217948 
1 1 1   22   16   13 o   94.441   3.0334   89.882   5.7246   84.874   8.0211   95.081   8.1727   91.746   4.3714   97.135   4.2069 -5.389801 6.066854 
1 1 1   22   16   14 f   92.256   2.4728   85.565   4.5587   90.518   6.5079   80.794   6.3877   94.886   3.4293   89.626   3.5635 5.260452 4.945615 
1 1 1   22   16   15 o   47.879   3.6730   23.196   3.5145   24.403   5.0781   22.087   4.8690   49.074   5.1739   46.684   5.2149 2.390770 7.346047 
1 1 1   22   16   16 o   82.213   2.2363   66.908   3.6484   58.795   4.8199   77.794   5.5831   76.469   3.1515   87.957   3.1738 -11.48785 4.472671 
1 1 1   22   16   17 o   92.785   2.2852   87.225   4.2090   75.647   5.9884   98.529   5.9171   86.616   3.4569   98.955   2.9898 -12.33881 4.570428 
1 1 1   22   16   18 o   19.226   5.2255   2.4920   2.8361   1.4087   3.7693   3.9056   4.3057   17.244   6.9932   21.207   7.7665 -3.962606 10.45103 
1 1 1   22   16   19 o  108.040   2.1832  118.707   4.6735  132.572   6.4726  103.606   6.7550  114.760   2.8201  101.319   3.3335 13.44112 4.366335 
1 1 1   22   16   20 o   57.543   2.8693   35.585   3.0812   47.682   4.2374   22.014   4.4882   68.719   3.0832   46.367   4.8399 22.35196 5.738511 
1 1 1   22   16   21 o   45.286   5.1117   25.607   3.3842   28.129   3.8262   16.543   7.2530   52.622   3.6355   37.950   9.5552 14.67242 10.22346 
1 1 1   22   16   22 o   35.781   3.7850   13.188   2.6770   12.297   3.4851   14.471   4.1809   34.403   5.0651   37.159   5.6257 -2.756321 7.569932 
1 1 1   22   16   23 o   49.541   2.9907   25.448   2.8783   25.993   3.6854   24.597   4.6086   50.410   3.6554   48.671   4.7344 1.738823 5.981361 
1 1 1   22   16   24 o   90.418   2.1129   82.830   3.7529   81.313   4.8516   85.089   5.9218   89.531   2.7094   91.306   3.2428 -1.775093 4.225759 
1 1 1   22   16   25 o   70.356   2.6306   51.046   3.6943   49.879   5.0466   52.393   5.4229   69.546   3.6282   71.166   3.8100 -1.619934 5.261189 
1 1 1   22   16   26 o   57.576   2.7822   34.415   3.2006   32.620   4.4224   36.390   4.6381   55.994   3.9490   59.158   3.9201 -3.164604 5.564300 
1 1 1   22   16   27 o   18.396   5.3020   2.6760   3.0465   2.6555   4.0026   2.7042   4.6971   17.996   7.2441   18.797   7.7440 -0.8005123 10.60405 
1 1 1   22   16   28 o   32.285   5.4112   12.522   3.3437   11.687   4.1844   13.998   5.5614   31.385   6.8554   33.185   8.3741 -1.799389 10.82230 
1 1 1   22   16   29 o   18.939   6.2479  -1.9787   4.8003  -4.1827   5.4911   5.1656   9.8861   14.535   6.9203   23.342   10.405 -8.806527 12.49580 
1 1 1   22   17    0 o   46.089   6.4679   23.992   4.7401   24.311   5.6516   23.236   8.7044   48.081   6.0317   44.097   11.443 0.000000 0.000000 
1 1 1   22   17    1 o  112.153   2.4978  126.102   5.4710  126.905   8.7476  125.587   7.0116  112.402   3.8912  111.904   3.1329 0.4980240 4.995650 
1 1 1   22   17    2 o  105.678   2.3900  112.066   5.0231  112.132   6.7566  111.985   7.5105  105.732   3.1952  105.625   3.5553 0.1073074 4.780059 
1 1 1   22   17    3 o  169.703   2.8498  291.522   9.5999  316.187   13.195  263.787   13.992  177.446   3.7181  161.959   4.3197 15.48694 5.699511 
1 1 1   22   17    4 o  111.318   2.3524  124.255   5.1867  123.712   6.8671  124.975   7.9141  111.062   3.0916  111.575   3.5465 -0.5131683 4.704857 
1 1 1   22   17    5 o   74.723   2.5627   55.768   3.8164   52.626   5.1411   59.626   5.6956   72.397   3.5507   77.048   3.6962 -4.651474 5.125308 
1 1 1   22   17    6 o  107.476   2.3034  115.748   4.9157  114.485   6.5542  117.372   7.4320  106.828   3.0676  108.123   3.4368 -1.294785 4.606732 
1 1 1   22   17    7 o  130.120   2.4500  170.365   6.2355  168.378   9.8804  171.679   8.0386  129.430   3.8169  130.810   3.0726 -1.379791 4.899968 
1 1 1   22   17    8 o   88.365   2.7912   77.897   4.7278   80.680   7.9723   76.387   5.8717   89.507   4.4535   87.224   3.3659 2.282974 5.582359 
1 1 1   22   17    9 o  117.360   2.1628  137.935   5.0711  132.899   6.9745  143.583   7.3863  115.095   3.0299  119.625   3.0873 -4.529755 4.325693 
1 1 1   22   17   10 o  157.721   2.2097  249.549   6.9688  254.624   9.9892  244.738   9.7268  159.280   3.1357  156.161   3.1143 3.118896 4.419492 
1 1 1   22   17   11 o   54.451   3.1767   30.170   3.4229   32.443   4.6358   27.445   5.0755   56.766   4.0832   52.137   4.8674 4.629047 6.353336 
1 1 1   22   17   12 f  116.948   2.5744  138.363   5.9755  130.036   8.8533  145.330   8.0983  113.648   3.8950  120.248   3.3673 -6.600014 5.148812 
1 1 1   22   17   13 o   83.339   2.8123   72.497   4.4518   79.733   5.6640   60.804   7.2006   89.086   3.1790   77.592   4.6400 11.49355 5.624546 
1 1 1   22   17   14 o  129.181   2.4345  170.585   6.1356  153.978   9.5279  182.351   8.0197  123.626   3.8535  134.737   2.9761 -11.11102 4.868955 
1 1 1   22   17   15 o   48.343   3.6904   23.764   3.5202   29.000   5.0911   18.968   4.8728   53.516   4.7566   43.171   5.6435 10.34433 7.380734 
1 1 1   22   17   16 o   21.330   5.5759   3.6846   3.1993   2.1944   4.4655   5.2563   4.5859   19.320   7.7006   23.339   8.0661 -4.019453 11.15176 
1 1 1   22   17   17 o   92.080   2.2614   85.532   4.1558   83.398   6.0313   87.461   5.7343   90.959   3.3154   93.200   3.0763 -2.241127 4.522792 
1 1 1   22   17   18 o   64.871   2.5830   42.764   3.3281   48.137   4.6829   37.281   4.7307   69.058   3.3906   60.685   3.8977 8.373825 5.166080 
1 1 1   22   17   19 o   54.046   2.8381   29.948   3.0384   33.501   4.2103   26.086   4.3893   57.494   3.6615   50.598   4.3374 6.896023 5.676225 
1 1 1   22   17   20 o   37.841   4.8509   14.573   3.1693   13.729   3.6662   17.069   6.3045   36.528   5.0184   39.155   8.3031 -2.627216 9.701819 
1 1 1   22   17   21 o   33.898   4.5399   13.018   2.8375   14.569   3.5567   10.302   4.7063   37.560   4.7347   30.236   7.7476 7.323580 9.079762 
1 1 1   22   17   22 o   33.123   4.3993   11.820   2.7271   11.735   3.3944   11.976   4.5802   33.557   5.0576   32.690   7.1998 0.8676834 8.798641 
1 1 1   22   17   23 o   57.203   2.6151   32.817   2.9301   30.013   3.7228   37.382   4.7502   54.167   3.4364   60.239   3.9428 -6.071922 5.230192 
1 1 1   22   17   24 o   49.253   3.0491   26.146   2.8884   30.545   3.8433   20.436   4.3784   54.510   3.5253   43.995   4.9760 10.51407 6.098217 
1 1 1   22   17   25 o   29.972   4.6572   9.8595   2.6855   7.9147   3.4426   12.882   4.2919   26.269   6.5643   33.675   6.6081 -7.405573 9.314363 
1 1 1   22   17   26 o   20.706   5.2928   4.6401   2.8116   4.1897   3.8130   5.1768   4.1621   19.919   7.3073   21.494   7.6589 -1.575130 10.58564 
1 1 1   22   17   27 o   27.678   5.1443   9.6864   3.1197   13.290   4.1724   5.1177   4.6979   33.912   6.3861   21.445   8.0668 12.46730 10.28861 
1 1 1   22   17   28 f   27.190   5.9143   11.238   3.9080   13.197   4.2490   0.4800   9.9564   33.275   6.6196   21.105   9.8030 12.17009 11.82869 
1 1 1   22   17   29 o   17.841   5.9637  -1.4265   4.4466  -2.2266   4.9827   1.7029   9.8541   14.669   6.8603   21.012   9.7569 -6.342639 11.92730 
1 1 1   22   18    0 o  135.932   4.1607  182.967   10.695  174.957   13.071  199.192   18.602  131.718   4.9771  140.145   6.6689 0.000000 0.000000 
1 1 1   22   18    1 o  188.281   2.9362  356.891   10.486  357.609   12.934  355.514   17.916  188.732   3.4264  187.831   4.7690 0.9007874 5.872337 
1 1 1   22   18    2 o  214.661   2.8013  464.486   11.992  441.614   17.347  485.422   16.597  209.534   4.1394  219.789   3.7757 -10.25465 5.602690 
1 1 1   22   18    3 o  159.712   2.5320  256.221   8.0873  259.413   11.445  253.038   11.429  160.710   3.5607  158.715   3.6006 1.994827 5.063907 
1 1 1   22   18    4 o   85.057   2.4037   72.660   4.0819   72.949   5.6158   72.337   5.9435   85.247   3.2939   84.868   3.5016 0.3792572 4.807375 
1 1 1   22   18    5 o  166.973   2.4493  280.441   8.1362  275.381   12.085  284.637   11.004  165.554   3.6498  168.392   3.2673 -2.838058 4.898561 
1 1 1   22   18    6 o  211.626   2.5924  449.912   10.971  445.378   15.367  454.626   15.668  210.544   3.6494  212.709   3.6830 -2.165466 5.184867 
1 1 1   22   18    7 o   57.553   3.1304   33.133   3.5843   28.712   4.8738   38.340   5.2896   53.387   4.5645   61.719   4.2852 -8.331619 6.260854 
1 1 1   22   18    8 o  109.478   2.5453  121.093   5.4092  117.591   8.7084  123.293   6.9022  108.117   4.0273  110.840   3.1136 -2.722786 5.090544 
1 1 1   22   18    9 o  199.409   3.1263  394.359   11.421  416.692   21.129  385.139   13.576  203.037   5.2032  195.781   3.4671 7.256317 6.252546 
1 1 1   22   18   10 o   45.064   3.9878   21.065   3.5017   23.545   4.6510   17.821   5.3204   48.279   4.8168   41.848   6.3568 6.430965 7.975595 
1 1 1   22   18   11 f   72.370   2.6939   52.885   3.8579   53.918   5.1266   51.535   5.8580   73.225   3.5006   71.516   4.0956 1.709709 5.387784 
1 1 1   22   18   12 o   83.265   3.0103   70.895   4.9185   64.046   7.5047   76.051   6.5121   79.611   4.7134   86.919   3.7460 -7.307831 6.020674 
1 1 1   22   18   13 o  112.304   2.9908  124.639   6.2635  134.635   11.276  120.179   7.5325  115.319   4.8891  109.290   3.4461 6.029190 5.981573 
1 1 1   22   18   14 o  133.012   2.7576  168.763   6.4434  199.088   13.082  159.049   7.4038  140.222   4.6647  125.801   2.9426 14.42065 5.515291 
1 1 1   22   18   15 o   91.871   2.1708   84.555   3.9765   79.863   5.3732   90.237   5.9125   89.077   3.0160   94.664   3.1229 -5.586632 4.341544 
1 1 1   22   18   16 o   94.399   2.9872   0.0000   0.0000  ?   ?    89.691   5.6398  ?   ?    94.399   2.9872      ?      ? 
1 1 1   22   18   17 o   86.512   2.3486   74.090   4.0106   84.308   6.3236   67.215   5.1873   91.374   3.4603   81.649   3.1766 9.724991 4.697257 
1 1 1   22   18   18 o   37.969   3.8416   14.639   2.8916   12.272   3.8643   17.650   4.3589   34.495   5.6013   41.443   5.2589 -6.948132 7.683127 
1 1 1   22   18   19 o   61.959   2.5427   39.290   3.1220   42.860   4.2772   35.219   4.5675   65.071   3.2865   58.846   3.8808 6.224533 5.085480 
1 1 1   22   18   20 o   32.814   5.0842   12.931   3.1419   15.120   3.8206   8.3604   5.5218   38.213   4.9991   27.415   8.8547 10.79774 10.16840 
1 1 1   22   18   21 o   21.380   5.8411   4.0196   3.0992   4.4667   3.4321   2.0450   7.2131   20.727   6.9843   22.033   9.3644 -1.306011 11.68213 
1 1 1   22   18   22 o   46.980   3.2932   23.194   2.9181   23.666   3.6030   22.295   4.9748   48.008   3.7525   45.953   5.4129 2.055107 6.586436 
1 1 1   22   18   23 o   34.223   4.2532   11.900   2.7446   9.9097   3.3470   15.987   4.7957   30.018   5.7811   38.428   6.2399 -8.409496 8.506336 
1 1 1   22   18   24 o   22.219   4.8900   3.9267   2.7795  -0.3309   3.5569   10.604   4.4543   14.392   6.3458   30.047   7.4417 -15.65490 9.779928 
1 1 1   22   18   25 o   62.383   2.7269   40.879   3.3661   44.581   4.5953   36.592   4.9446   65.676   3.4985   59.090   4.1839 6.586147 5.453869 
1 1 1   22   18   26 o   27.207   5.8098   9.5339   3.4663   7.7886   5.6797   10.570   4.3757   24.936   8.9407   29.479   7.4214 -4.542566 11.61953 
1 1 1   22   18   27 o   29.011   5.5451   10.670   3.2708   11.018   4.2100   10.139   5.1952   30.156   7.0915   27.867   8.5266 2.288784 11.09019 
1 1 1   22   18   28 o   19.721   6.1990   2.3798   3.7044   2.2839   3.9798   3.0016   10.135   17.183   7.1086   22.259   10.158 -5.076708 12.39797 
1 1 1   22   19    0 o  155.801   3.1834  244.184   9.8614  243.884   13.360  244.544   14.617  155.737   4.2964  155.865   4.6985 0.000000 0.000000 
1 1 1   22   19    1 o   87.132   2.3347   76.198   4.0682   77.617   5.7955   74.820   5.7120   87.932   3.2955   86.331   3.3082 1.600464 4.669487 
1 1 1   22   19    2 o  114.633   2.8736  132.197   6.5869  129.197   9.3238  135.185   9.3067  113.326   4.1137  115.940   4.0136 -2.613281 5.747296 
1 1 1   22   19    3 f  134.291   2.4180  181.085   6.4941  182.004   9.2006  180.172   9.1677  134.631   3.4170  133.951   3.4220 0.6802063 4.835904 
1 1 1   22   19    4 o   98.353   2.4658   96.959   4.8443   93.397   6.6512  100.984   7.0698   96.438   3.4484  100.268   3.5254 -3.830757 4.931561 
1 1 1   22   19    5 o   59.913   3.1105   35.960   3.6863   34.922   4.8357   37.401   5.6955   58.913   4.1041   60.913   4.6751 -1.999554 6.220970 
1 1 1   22   19    6 o  114.126   2.3897  130.642   5.4478  127.459   7.4882  134.222   7.9405  112.659   3.3234  115.592   3.4347 -2.933319 4.779328 
1 1 1   22   19    7 o   40.228   4.3903   16.596   3.4124   13.488   4.6662   20.168   5.0030   35.833   6.7582   44.622   5.6059 -8.789158 8.780616 
1 1 1   22   19    8 o   36.963   5.7984   14.062   4.0157   16.471   6.8881   12.822   4.9425   39.159   8.9814   34.767   7.3364 4.392807 11.59688 
1 1 1   22   19    9 o   82.260   2.3766   67.822   3.8959   65.887   5.2598   70.174   5.7989   80.977   3.2477   83.542   3.4706 -2.564659 4.753188 
1 1 1   22   19   10 o  145.947   2.4250  213.930   7.0738  220.763   10.233  207.676   9.7897  148.171   3.4530  143.723   3.4057 4.448181 4.849982 
1 1 1   22   19   11 o   81.495   2.4950   66.520   4.0183   64.898   5.2624   68.788   6.2230   80.344   3.2749   82.646   3.7649 -2.301552 4.989923 
1 1 1   22   19   12 o   71.594   2.6273   52.049   3.7313   57.593   5.1661   46.003   5.3950   75.653   3.4143   67.536   3.9942 8.117279 5.254613 
1 1 1   22   19   13 o   74.157   2.4390   55.400   3.6044   61.795   5.1702   49.353   5.0276   78.344   3.2997   69.970   3.5926 8.373909 4.878016 
1 1 1   22   19   14 f   87.284   2.5195   77.304   4.3740   83.599   6.0594   70.455   6.3204   91.065   3.3270   83.502   3.7846 7.563629 5.039009 
1 1 1   22   19   15 o   81.321   2.6909   66.376   4.3521   57.284   5.9142   77.113   6.4273   75.261   3.9291   87.382   3.6777 -12.12051 5.381800 
1 1 1   22   19   16 o   23.139   5.4185   5.4020   2.8996   5.2229   3.8399   5.6397   4.4230   22.626   7.3875   23.653   7.9287 -1.026533 10.83697 
1 1 1   22   19   17 o   79.576   2.4373   64.040   3.8500   64.422   5.8172   63.742   5.1357   79.730   3.6481   79.421   3.2332 0.3086929 4.874607 
1 1 1   22   19   18 o   30.368   4.9354   10.084   2.9366   10.188   4.1413   9.9783   4.1648   30.539   6.9366   30.198   7.0225 0.3416252 9.870767 
1 1 1   22   19   19 o   28.084   4.9821   8.9461   3.2075   2.7431   4.8803   13.663   4.2557   20.075   8.0330   36.092   5.8956 -16.01693 9.964274 
1 1 1   22   19   20 o   63.254   3.0170   41.158   3.8026   40.913   5.1565   41.450   5.6302   63.123   4.0845   63.385   4.4413 -0.2617989 6.033911 
1 1 1   22   19   21 f   48.692   3.6457   24.397   3.1273   23.856   3.6343   25.940   6.1384   48.208   3.7694   49.175   6.2414 -0.9672775 7.291307 
1 1 1   22   19   22 o   41.425   3.7777   19.342   2.8310   22.433   3.6319   14.556   4.5192   46.646   3.8930   36.203   6.4752 10.44291 7.555437 
1 1 1   22   19   23 o   50.001   3.0669   26.641   2.8565   27.667   3.5060   24.615   4.9264   51.889   3.3784   48.113   5.1196 3.775837 6.133831 
1 1 1   22   19   24 o   48.431   3.1351   24.393   2.9818   23.249   3.8330   26.147   4.7456   47.201   4.0602   49.660   4.7780 -2.459087 6.270169 
1 1 1   22   19   25 o   45.784   3.5133   22.284   3.1916   18.938   4.2681   26.528   4.8071   41.848   5.0994   49.720   4.8343 -7.871040 7.026693 
1 1 1   22   19   26 o   14.662   4.6895  -1.1354   2.9218  -2.1597   3.8758   0.2130   4.4470   13.258   6.1419   16.066   7.0883 -2.808582 9.379027 
1 1 1   22   19   27 o   50.244   4.4645   29.380   4.4069   26.813   6.6376   31.403   5.8931   47.514   6.9849   52.975   5.5622 -5.460781 8.929004 
1 1 1   22   20    0 o   48.649   6.3863   27.322   4.7773   28.675   5.6616   23.979   8.9019   52.557   5.4933   44.742   11.531 0.000000 0.000000 
1 1 1   22   20    1 o   21.392   5.4311   3.1573   3.2106  -0.3130   4.4699   6.8557   4.6144   16.900   7.2823   25.883   8.0596 -8.983109 10.86224 
1 1 1   22   20    2 o   75.956   2.4387   57.973   3.7042   58.401   5.2089   57.535   5.2688   76.243   3.4160   75.669   3.4815 0.5740509 4.877462 
1 1 1   22   20    3 o   42.333   3.9170   18.103   3.3106   17.469   4.5237   18.835   4.8579   41.545   5.4443   43.120   5.6330 -1.575058 7.833992 
1 1 1   22   20    4 o   56.657   3.2774   32.575   3.6592   33.562   4.8248   31.239   5.6143   57.720   4.1795   55.593   5.0495 2.127026 6.554808 
1 1 1   22   20    5 o  130.160   2.1648  170.104   5.6335  169.798   7.8641  170.427   8.0739  130.046   3.0236  130.273   3.0988 -0.2273102 4.329542 
1 1 1   22   20    6 o  188.211   2.6056  356.488   9.7196  355.774   14.760  357.034   12.915  187.967   3.9263  188.455   3.4265 -0.4878693 5.211247 
1 1 1   22   20    7 o   48.824   3.6787   24.299   3.5469   28.857   5.0381   19.821   4.9942   53.448   4.7131   44.199   5.6496 9.248413 7.357433 
1 1 1   22   20    8 o   66.353   3.8504   43.283   4.6347   47.891   8.8057   41.517   5.4508   68.544   6.4234   64.163   4.2476 4.381187 7.700836 
1 1 1   22   20    9 o   87.429   2.4662   76.845   4.2683   76.499   5.6418   77.308   6.5271   87.236   3.2336   87.622   3.7246 -0.3860550 4.932403 
1 1 1   22   20   10 o   56.148   3.6814   33.016   3.8068   34.888   4.6437   29.181   6.6471   58.823   3.9472   53.473   6.2154 5.350044 7.362848 
1 1 1   22   20   11 o   90.343   2.4531   81.295   4.3463   77.851   5.5696   86.657   6.9503   87.976   3.1654   92.710   3.7484 -4.734314 4.906179 
1 1 1   22   20   12 o   79.672   2.3808   64.133   3.7704   65.480   5.0904   62.496   5.6121   80.639   3.1563   78.706   3.5652 1.933556 4.761623 
1 1 1   22   20   13 o  103.936   2.3019  109.597   4.7278  114.300   6.3031  103.548   7.1486  106.572   2.9572  101.299   3.5284 5.272598 4.603812 
1 1 1   22   20   14 o   65.846   2.9370   43.144   3.7659   59.075   5.7231   30.978   5.0012   76.458   3.7427   55.234   4.5273 21.22458 5.874000 
1 1 1   22   20   15 o   72.089   2.5871   52.815   3.6871   43.197   5.1563   62.879   5.2744   65.272   3.9499   78.905   3.3422 -13.63250 5.174164 
1 1 1   22   20   16 o   22.700   4.6675   5.0241   2.7967   9.7014   3.6797  -1.3731   4.3034   30.009   6.3284   15.391   6.8625 14.61782 9.335016 
1 1 1   22   20   17 o   50.599   3.0048   26.315   3.0180   28.269   4.1333   24.083   4.4169   52.702   3.9214   48.496   4.5539 4.206448 6.009599 
1 1 1   22   20   18 o   35.290   4.1153   12.202   2.7342   9.7421   3.3378   17.219   4.7671   30.071   5.7551   40.508   5.8841 -10.43769 8.230642 
1 1 1   22   20   19 o   42.809   3.9830   16.438   2.9426   14.049   3.3118   25.399   6.4136   36.889   4.4889   48.729   6.5809 -11.84012 7.966052 
1 1 1   22   20   20 o   55.239   3.0638   33.705   3.1018   38.654   3.8935   25.107   5.1316   61.605   3.1601   48.874   5.2498 12.73135 6.127541 
1 1 1   22   20   21 o   35.237   4.7500   12.311   2.9190   10.433   3.3748   17.888   5.8157   30.907   5.6714   39.566   7.6213 -8.659283 9.499943 
1 1 1   22   20   22 o   63.628   2.7976   42.880   3.2822   44.468   3.9908   39.561   5.7700   65.965   3.0249   61.291   4.7070 4.673668 5.595221 
1 1 1   22   20   23 f   47.228   3.5427   23.715   3.3438   22.666   4.6287   24.860   4.8356   46.134   5.0167   48.322   5.0035 -2.188343 7.085371 
1 1 1   22   20   24 o   30.117   4.9309   10.527   2.8671   9.6385   3.6852   11.890   4.5635   28.762   6.5508   31.473   7.3717 -2.710976 9.861776 
1 1 1   22   20   25 o   51.663   3.1712   28.499   3.2576   29.186   4.4158   27.678   4.8251   52.541   4.2023   50.785   4.7505 1.756229 6.342435 
1 1 1   22   20   26 o   24.308   5.3990   7.2406   2.9836   5.1544   3.9974   9.8645   4.4830   20.852   7.4982   27.763   7.7701 -6.911188 10.79803 
1 1 1   22   20   27 o   37.374   4.7768   14.933   3.4319   6.4202   4.2345   31.226   5.8583   22.340   7.7481   52.408   5.5891 -30.06749 9.553573 
1 1 1   22   21    0 o  108.331   3.1146  116.347   6.4482  111.354   7.9762  125.767   10.956  105.147   3.8037  111.515   4.9329 0.000000 0.000000 
1 1 1   22   21    1 o   61.937   2.8959   38.692   3.5813   41.321   5.0716   36.076   5.0579   64.054   3.9589   59.821   4.2275 4.232666 5.791735 
1 1 1   22   21    2 o   62.120   2.8496   38.825   3.5379   37.478   4.8970   40.297   5.1171   60.995   4.0142   63.245   4.0455 -2.249237 5.699106 
1 1 1   22   21    3 f   74.540   2.5044   55.784   3.7276   54.282   5.1033   57.503   5.4579   73.474   3.4729   75.606   3.6094 -2.132065 5.008895 
1 1 1   22   21    4 o   54.723   3.3245   30.373   3.5836   30.994   4.7068   29.518   5.5276   55.442   4.2448   54.004   5.1177 1.437691 6.648995 
1 1 1   22   21    5 f   54.837   3.0544   30.306   3.2831   38.933   4.8130   22.799   4.4898   62.177   3.8704   47.498   4.7263 14.67857 6.108850 
1 1 1   22   21    6 o   70.490   3.1529   49.064   4.1559   47.151   5.0069   53.303   7.4520   68.442   3.6578   72.539   5.1365 -4.097702 6.305802 
1 1 1   22   21    7 o   71.897   3.2602   56.107   4.3185   65.916   5.4863   40.129   7.0018   80.949   3.3887   62.846   5.5706 18.10345 6.520356 
1 1 1   22   21    8 o  131.285   4.8313  174.535   12.686  174.535   12.686  ?   ?   131.285   4.8313  ?   ?       ?      ? 
1 1 1   22   21    9 o   67.388   3.1832   47.644   4.0654   52.335   5.1594   39.962   6.6026   72.071   3.5794   62.704   5.2649 9.366570 6.366385 
1 1 1   22   21   10 o   59.009   2.8101   35.280   3.3010   31.250   4.6492   39.376   4.6876   55.569   4.1833   62.449   3.7532 -6.879799 5.620140 
1 1 1   22   21   11 o   82.945   2.3570   69.421   3.9064   71.628   5.4708   67.126   5.5799   84.309   3.2445   81.582   3.4198 2.726974 4.714009 
1 1 1   22   21   12 o   25.430   5.3964   6.7110   3.1602   9.7177   4.3529   3.3600   4.5954   30.009   7.3100   20.851   7.9403 9.158827 10.79283 
1 1 1   22   21   13 o   28.789   5.3824   8.9675   3.1860   10.876   4.5277   7.0960   4.4841   31.713   7.2873   25.864   7.9231 5.848854 10.76476 
1 1 1   22   21   14 o   39.747   4.5704   18.034   3.2714   27.815   4.6027   8.0494   4.6505   52.255   4.4041   27.239   8.0098 25.01583 9.140741 
1 1 1   22   21   15 o   74.431   2.3293   55.148   3.4370   46.667   4.5640   66.258   5.2239   67.908   3.3604   80.954   3.2265 -13.04543 4.658593 
1 1 1   22   21   16 o   25.243   5.3904   7.0739   2.9469   7.9278   3.6646   5.5112   4.9575   26.901   6.8032   23.584   8.3632 3.317255 10.78090 
1 1 1   22   21   17 o   34.549   4.5733   12.697   2.9768   12.231   3.7154   13.531   4.9747   34.239   5.4255   34.858   7.3636 -0.6182785 9.146558 
1 1 1   22   21   18 o   64.834   2.6926   42.209   3.4168   39.304   4.3433   46.925   5.5344   62.080   3.4982   67.589   4.0942 -5.509712 5.385119 
1 1 1   22   21   19 o   44.220   3.7409   16.740   2.7519   14.125   3.0450   28.396   6.4285   37.001   4.1147   51.440   6.2486 -14.43837 7.481724 
1 1 1   22   21   20 o   20.412   5.2608   3.9511   2.6138   3.5806   3.1230   4.8178   4.7763   18.854   6.6427   21.970   8.1596 -3.115564 10.52159 
1 1 1   22   21   21 o   42.514   3.5103   19.411   2.8302   20.105   3.5342   18.170   4.7253   43.999   4.0162   41.030   5.7583 2.968319 7.020568 
1 1 1   22   21   22 o   34.137   4.1393   11.938   2.6705   9.7089   3.2740   16.370   4.6164   29.536   5.7474   38.738   5.9585 -9.202097 8.278665 
1 1 1   22   21   23 o   17.778   5.3157   1.6293   3.3064   2.8688   4.3555  -0.0563   5.0793   18.681   7.5413   16.876   7.4937 1.804623 10.63139 
1 1 1   22   21   24 o   35.548   4.6548   15.894   3.0818   21.278   4.0854   8.7847   4.6945   44.638   4.5761   26.458   8.1073 18.18035 9.309591 
1 1 1   22   21   25 o   20.814   5.4107   5.0733   2.9681   5.4897   3.9275   4.5187   4.5324   21.360   7.4567   20.268   7.8422 1.092339 10.82138 
1 1 1   22   21   26 o   24.876   6.0041   6.1838   3.3511   3.3154   3.8900   14.439   6.5992   18.218   7.2106   31.533   9.6023 -13.31421 12.00817 
1 1 1   22   22    0 o   94.961   3.5802   96.581   6.3268  111.141   8.1022   73.830   10.128  105.013   3.8692   84.910   6.0249 0.000000 0.000000 
1 1 1   22   22    1 f   40.213   4.0188   16.436   3.2308   16.409   4.5030   16.464   4.6380   40.189   5.6023   40.237   5.7633 -0.4852676E-01 8.037538 
1 1 1   22   22    2 o   62.235   2.8699   39.037   3.5606   38.774   4.8364   39.349   5.2611   62.026   3.8987   62.444   4.2126 -0.4176750 5.739879 
1 1 1   22   22    3 o   89.228   2.3324   80.092   4.1540   86.785   5.9246   73.620   5.8259   92.912   3.1883   85.543   3.4053 7.368958 4.664871 
1 1 1   22   22    4 o  107.392   2.8522  110.241   5.3541  104.310   6.1403  129.056   10.936  101.886   3.0133  112.899   4.8434 -11.01321 5.704303 
1 1 1   22   22    5 o   38.036   5.9078   15.093   3.8234   14.951   4.3425   15.583   8.0644   38.330   5.6646   37.743   10.369 0.5866966 11.81569 
1 1 1   22   22    6 o   36.477   5.8338   13.572   3.6792   13.135   4.1895   15.048   7.6925   35.887   5.8371   37.067   10.103 -1.180294 11.66759 
1 1 1   22   22    7 o   50.990   3.4255   26.624   3.4254   27.690   4.4826   25.129   5.3105   52.310   4.2846   49.670   5.3458 2.640129 6.850951 
1 1 1   22   22    8 o   91.154   2.7191   79.160   4.7234  100.043   8.3498   69.333   5.7280   99.395   4.2003   82.913   3.4542 16.48225 5.438220 
1 1 1   22   22    9 o  100.164   2.4317  102.545   4.7488   94.565   7.4387  108.034   6.1695   96.723   3.8454  103.604   2.9774 -6.880913 4.863331 
1 1 1   22   22   10 o   97.405   2.6346   95.882   5.1270   90.509   7.2269  101.327   7.2747   94.631   3.8184  100.178   3.6309 -5.546783 5.269120 
1 1 1   22   22   11 o   21.384   5.6966   3.7081   3.2288   3.7289   4.0277   3.6706   5.4010   20.612   7.5152   22.155   8.5632 -1.543755 11.39329 
1 1 1   22   22   12 o   37.775   4.8367   14.771   3.5465   12.313   4.6537   18.175   5.4773   33.731   7.1196   41.819   6.5488 -8.088055 9.673442 
1 1 1   22   22   13 o   54.059   3.0694   29.997   3.2082   20.821   4.4119   40.295   4.6736   45.082   4.8932   63.037   3.7070 -17.95523 6.138855 
1 1 1   22   22   14 o   53.503   3.0683   29.575   3.2309   31.707   4.3092   26.838   4.8828   55.847   3.8580   51.159   4.7722 4.687885 6.136595 
1 1 1   22   22   15 o   34.959   4.2422   12.608   2.8696   10.800   3.7039   15.323   4.5386   31.645   6.0686   38.273   5.9293 -6.627676 8.484361 
1 1 1   22   22   16 o   41.247   3.4210   16.761   2.7471   12.741   3.4927   23.283   4.4485   35.034   4.9848   47.460   4.6866 -12.42637 6.841914 
1 1 1   22   22   17 o   21.757   5.1056   4.5956   2.6872   2.4362   3.5759   7.3968   4.0729   17.838   6.9526   25.675   7.4787 -7.836878 10.21121 
1 1 1   22   22   18 o   55.309   3.3571   31.562   3.2764   31.169   3.8187   32.659   6.3782   55.200   3.4589   55.418   5.7546 -0.2175484 6.714169 
1 1 1   22   22   19 o   39.998   3.6665   16.695   2.8050   16.243   3.4756   17.541   4.7503   39.524   4.3969   40.472   5.8687 -0.9482231 7.333050 
1 1 1   22   22   20 o   34.534   3.9468   11.066   2.4701   8.0029   2.9015   19.131   4.7081   26.877   5.5837   42.190   5.5796 -15.31313 7.893592 
1 1 1   22   22   21 f   23.055   5.1505   5.1926   2.5797   3.2928   3.1119   9.3668   4.6126   18.177   6.6079   27.933   7.9024 -9.755289 10.30105 
1 1 1   22   22   22 o   45.166   3.3338   20.193   2.9010   15.161   3.6010   29.500   4.8969   37.682   4.7782   52.650   4.6504 -14.96873 6.667627 
1 1 1   22   22   23 o   31.020   5.2399   11.681   3.2424   14.326   4.6610   9.1997   4.5136   34.840   6.9351   27.199   7.8569 7.641119 10.47983 
1 1 1   22   22   24 o   43.299   4.4363   19.061   3.3588   16.698   3.8237   27.043   7.0277   39.178   4.8799   47.419   7.4102 -8.240829 8.872700 
1 1 1   22   22   25 o   33.348   5.6741   11.733   3.3208   8.9102   3.7791   21.300   6.9573   26.872   6.9728   39.824   8.9533 -12.95149 11.34819 
1 1 1   22   23    0 o  134.877   3.9692  176.791   9.0095  170.333   10.207  199.576   19.171  130.019   3.9331  139.735   6.8955 0.000000 0.000000 
1 1 1   22   23    1 o   71.425   2.5717   51.343   3.6654   46.704   5.0732   56.409   5.3017   68.041   3.7280   74.808   3.5435 -6.767487 5.143418 
1 1 1   22   23    2 o   42.444   3.6501   18.318   3.0942   18.510   4.5068   18.147   4.2556   42.637   5.2851   42.252   5.0360 0.3852234 7.300247 
1 1 1   22   23    3 o   47.560   4.6289   24.687   3.7744   26.243   4.5019   21.003   6.9248   50.892   4.4230   44.228   8.1329 6.663681 9.257823 
1 1 1   22   23    4 o   75.765   2.3075   57.771   3.4836   51.235   4.8338   64.833   5.0248   71.288   3.3903   80.241   3.1311 -8.952339 4.614987 
1 1 1   22   23    5 o  122.270   2.5937  150.828   6.2910  149.895   8.3693  152.040   9.5386  121.909   3.4326  122.630   3.8892 -0.7212296 5.187337 
1 1 1   22   23    6 o   82.910   2.4631   68.087   4.0232   62.528   5.1807   76.534   6.3858   78.764   3.2888   87.057   3.6676 -8.292549 4.926201 
1 1 1   22   23    7 o   44.381   3.7312   20.426   3.2547   23.328   4.4513   17.093   4.7709   47.924   4.6441   40.839   5.8411 7.085575 7.462330 
1 1 1   22   23    8 o   36.162   4.5760   13.752   3.1483   5.8549   4.1998   23.882   4.7569   23.891   7.7229   48.433   4.9107 -24.54296 9.151983 
1 1 1   22   23    9 o   36.198   4.4200   13.345   3.0013   6.9699   3.9153   22.427   4.6735   25.509   7.3011   46.886   4.9839 -21.37697 8.840021 
1 1 1   22   23   10 f   48.111   3.3268   23.673   3.1907   24.425   4.3851   22.827   4.6514   48.970   4.4773   47.251   4.9220 1.719124 6.653690 
1 1 1   22   23   11 o   47.637   3.5195   23.254   3.3519   23.597   4.8167   22.932   4.6675   47.967   5.0209   47.306   4.9333 0.6603584 7.038932 
1 1 1   22   23   12 o   49.324   3.2650   24.825   3.2153   22.942   4.4287   26.924   4.6755   47.337   4.6779   51.312   4.5560 -3.974537 6.529905 
1 1 1   22   23   13 o   57.218   3.0871   34.012   3.4140   35.729   4.3739   31.335   5.4613   59.281   3.6891   55.154   4.9509 4.126587 6.174244 
1 1 1   22   23   14 o   56.754   3.6132   38.259   3.4823   52.717   4.5682   18.203   5.3804   72.086   3.1686   41.422   6.4947 30.66398 7.226407 
1 1 1   22   23   15 o   53.773   2.8579   28.721   3.0186   22.710   3.9147   37.538   4.7409   47.011   4.1636   60.534   3.9159 -13.52293 5.715755 
1 1 1   22   23   16 o   42.680   3.1175   17.652   2.5531   14.906   3.1185   23.233   4.4463   38.058   4.0971   47.301   4.6999 -9.243507 6.235010 
1 1 1   22   23   17 o   28.821   5.4096   9.7271   2.9649   10.108   3.4519   8.6557   5.7893   30.353   5.8967   27.289   9.0710 3.063662 10.81913 
1 1 1   22   23   18 o   24.384   5.6874   6.5789   2.9251   6.6061   3.3329   6.4877   6.1027   24.153   6.6796   24.616   9.2071 -0.4637642 11.37487 
1 1 1   22   23   19 o   16.636   4.9052   1.4614   2.6417   1.8820   3.2658   0.6653   4.4929   16.369   6.5624   16.902   7.2923 -0.5327396 9.810369 
1 1 1   22   23   20 o   22.090   4.8274   5.7739   2.6457   8.1754   3.2721   1.2390   4.4965   26.817   6.2169   17.363   7.3869 9.454247 9.654873 
1 1 1   22   23   21 o   18.131   5.1477   1.6142   2.4259   0.4597   2.7341   5.8853   5.2589   13.471   5.7466   22.791   8.5424 -9.319824 10.29544 
1 1 1   22   23   22 o   27.501   5.3813   9.1265   2.9179   8.8518   3.5156   9.7345   5.2310   27.467   6.4939   27.535   8.5826 -0.6777763E-01 10.76252 
1 1 1   22   23   23 o   30.761   5.4573   11.992   3.3168   12.405   4.2543   11.351   5.2962   32.165   6.8206   29.356   8.5209 2.808678 10.91450 
1 1 1   22   23   24 o   27.734   5.4502   9.5968   3.0366   8.9248   3.7816   10.817   5.0948   26.924   6.9701   28.544   8.3806 -1.620144 10.90032 
1 1 1   22   24    0 o  134.877   3.9589  174.415   8.9468  166.138   10.094  204.756   19.325  128.353   3.9402  141.401   6.8678 0.000000 0.000000 
1 1 1   22   24    1 o   71.942   2.4986   51.826   3.5651   62.153   5.2775   43.159   4.8351   78.514   3.3609   65.370   3.6982 13.14423 4.997225 
1 1 1   22   24    2 o   30.723   5.2263   11.457   3.4875   15.709   4.2678   2.9093   6.0504   39.213   5.4418   22.233   8.9243 16.97987 10.45262 
1 1 1   22   24    3 o   82.297   2.3582   67.919   3.8506   65.551   5.0952   71.073   5.8797   80.668   3.1582   83.927   3.5028 -3.258972 4.716341 
1 1 1   22   24    4 o   66.536   2.7686   45.201   3.6399   48.233   4.8933   41.444   5.4460   69.127   3.5394   63.944   4.2584 5.182415 5.537252 
1 1 1   22   24    5 o   32.135   5.0979   10.880   3.1632   9.5173   4.1002   12.885   4.9716   29.720   7.0044   34.549   7.4089 -4.828510 10.19581 
1 1 1   22   24    6 f   43.632   3.6402   19.723   3.1293   21.880   4.2469   17.161   4.6288   46.376   4.5788   40.888   5.6603 5.488178 7.280449 
1 1 1   22   24    7 o   57.386   2.9065   33.277   3.3183   28.797   4.5403   38.413   4.8617   53.227   4.2650   61.545   3.9497 -8.318329 5.812925 
1 1 1   22   24    8 f   66.455   2.6303   44.568   3.4176   32.892   4.6396   58.419   5.0532   56.889   4.0778   76.021   3.3236 -19.13241 5.260669 
1 1 1   22   24    9 o   32.216   5.3751   12.134   3.5536   6.6873   5.7597   15.482   4.5155   25.763   9.0266   38.669   5.8386 -12.90612 10.75026 
1 1 1   22   24   10 o   52.597   3.2109   28.133   3.3674   31.229   4.9678   25.502   4.5802   55.270   4.4941   49.923   4.5873 5.347038 6.421856 
1 1 1   22   24   11 o   59.428   2.8539   36.065   3.3143   26.687   4.5463   46.703   4.8421   51.044   4.4533   67.813   3.5702 -16.76924 5.707747 
1 1 1   22   24   12 o   76.172   2.3431   58.542   3.5431   49.292   4.8224   69.393   5.2231   69.622   3.4632   82.723   3.1570 -13.10088 4.686210 
1 1 1   22   24   13 o   33.832   4.2381   12.036   2.7886   10.523   3.6707   14.101   4.2883   31.082   6.1230   36.582   5.8612 -5.500555 8.476105 
1 1 1   22   24   14 o   49.080   3.0858   25.219   2.9591   26.984   3.8862   22.784   4.5648   51.341   3.7847   46.820   4.8748 4.520336 6.171573 
1 1 1   22   24   15 o   43.968   3.6826   20.913   2.9565   21.960   3.5860   18.690   5.2240   46.213   3.8799   41.724   6.2603 4.489044 7.365110 
1 1 1   22   24   16 o   19.458   5.1754   3.1622   2.4988   2.5831   2.9327   4.6964   4.7733   17.068   6.3829   21.847   8.1485 -4.778835 10.35080 
1 1 1   22   24   17 o   46.268   3.6465   21.811   3.0602   20.622   3.5960   24.933   5.8273   44.589   4.0324   47.947   6.0767 -3.358543 7.292954 
1 1 1   22   24   18 o   25.884   4.7991   7.9907   2.5615   9.4658   3.3153   5.8061   4.0346   29.124   5.8977   22.645   7.5725 6.478661 9.598231 
1 1 1   22   24   19 o   25.138   5.2705   7.7994   2.7916   8.6413   3.2563   5.4645   5.4228   27.625   6.0590   22.651   8.6257 4.973988 10.54107 
1 1 1   22   24   20 o   57.483   2.8321   33.601   3.1017   31.312   3.7921   38.230   5.3913   54.964   3.4496   60.003   4.4925 -5.039169 5.664157 
1 1 1   22   24   21 o   20.041   5.3340   4.3311   2.8639   5.0977   3.3786   2.3739   5.3982   20.971   6.9296   19.111   8.1111 1.860115 10.66810 
1 1 1   22   24   22 o   53.228   4.0987   31.389   4.3225   35.490   6.6952   28.457   5.6602   55.973   5.9807   50.482   5.6062 5.491505 8.197415 
1 1 1   22   24   23 o   21.141   8.3489   0.0000   0.0000  ?   ?    5.0818   5.2045  ?   ?    21.141   8.3489      ?      ? 
1 1 1   22   25    0 o   92.619   4.1663   93.778   6.4576   99.719   7.5291   77.247   12.559   99.319   3.8025   85.918   7.4143 0.000000 0.000000 
1 1 1   22   25    1 o   60.834   3.9432   39.009   3.9415   39.795   4.4803   36.320   8.2898   62.718   3.5718   58.949   7.0313 3.769104 7.886485 
1 1 1   22   25    2 o   44.633   3.5209   20.220   3.1197   19.137   4.1257   21.666   4.7672   43.291   4.7651   45.975   5.1846 -2.684109 7.041749 
1 1 1   22   25    3 o   31.620   4.7821   10.794   2.9296   10.672   4.0242   10.930   4.2733   31.471   6.6041   31.768   6.9182 -0.2965336 9.564279 
1 1 1   22   25    4 o   44.367   3.4453   20.137   3.0545   19.945   4.2236   20.349   4.4227   44.164   4.7818   44.571   4.9614 -0.4071236 6.890632 
1 1 1   22   25    5 o   53.148   2.9115   28.902   3.0760   31.298   4.2536   26.276   4.4535   55.531   3.8299   50.765   4.3863 4.766148 5.823058 
1 1 1   22   25    6 o   54.832   2.8380   30.488   3.1016   29.580   4.1904   31.588   4.6125   53.961   3.8828   55.704   4.1403 -1.742081 5.676067 
1 1 1   22   25    7 o   33.608   4.7012   12.174   3.0877   14.668   4.3485   9.6380   4.3852   37.615   5.7804   29.601   7.4157 8.013241 9.402368 
1 1 1   22   25    8 o   59.617   3.1052   36.547   3.5912   35.479   5.7821   37.218   4.5820   58.736   4.9222   60.499   3.7869 -1.763920 6.210317 
1 1 1   22   25    9 o   33.325   6.5176   0.0000   0.0000  ?   ?    12.059   4.1891  ?   ?    33.325   6.5176      ?      ? 
1 1 1   22   25   10 o   24.365   5.6688   6.1779   3.1821   7.9578   4.9424   4.9177   4.1587   26.718   8.3455   22.013   7.6742 4.704756 11.33754 
1 1 1   22   25   11 o   50.481   2.9197   25.577   2.8971   19.844   3.8205   33.336   4.4440   43.899   4.3515   57.063   3.8940 -13.16345 5.839401 
1 1 1   22   25   12 o   45.573   3.2073   21.430   2.9149   20.942   3.9574   22.009   4.3097   45.053   4.3920   46.092   4.6751 -1.038857 6.414530 
1 1 1   22   25   13 o   30.282   4.5859   10.268   2.7181   11.513   3.5995   8.6164   4.1460   33.047   5.4460   27.516   7.3800 5.531179 9.171829 
1 1 1   22   25   14 o   20.167   5.1047   4.1105   2.6124   4.6388   3.3652   3.3095   4.1441   20.810   6.9159   19.524   7.5103 1.285925 10.20949 
1 1 1   22   25   15 o   37.330   3.4780   14.363   2.5626   11.589   3.3903   18.060   3.9141   33.132   5.1163   41.527   4.7127 -8.394520 6.956012 
1 1 1   22   25   16 o   26.938   6.1780   5.5679   2.6535   4.3729   2.8125   15.251   8.0061   19.919   6.3080   33.957   10.625 -14.03748 12.35608 
1 1 1   22   25   17 o   17.321   4.9991   2.0076   2.7386   3.2644   3.2318  -1.1940   5.1581   18.264   6.7247   16.377   7.3989 1.886753 9.998272 
1 1 1   22   25   18 o   30.516   5.0636   10.895   2.7629   11.010   3.1800   10.543   5.5799   32.105   4.9526   28.928   8.8336 3.176409 10.12728 
1 1 1   22   25   19 o   15.960   4.9675   0.3521   2.8781   0.3613   3.4570   0.3311   5.1956   14.671   6.3640   17.249   7.6292 -2.577621 9.935024 
1 1 1   22   25   20 o   17.461   5.4400   0.8707   2.9542   0.5491   3.2725   2.2874   6.8678   14.516   6.2426   20.405   8.9110 -5.888879 10.88005 
1 1 1   22   25   21 o   28.779   5.8947   11.011   3.7071   13.573   5.1476   8.2514   5.3430   32.583   7.9569   24.974   8.6993 7.609116 11.78942 
1 1 1   22   25   22 o   31.475   5.8676   13.086   3.7710   14.739   5.3578   11.463   5.3087   33.775   8.0370   29.175   8.5512 4.599632 11.73526 
1 1 1   22   26    0 f   61.277   7.6714   41.749   8.4451   51.764   12.693   33.796   11.312   69.771   9.1162   52.784   12.341 0.000000 0.000000 
1 1 1   22   26    1 o   33.803   4.7565   12.250   3.0856   13.521   4.6735   11.269   4.1083   35.336   6.8576   32.271   6.5932 3.065174 9.513041 
1 1 1   22   26    2 o   55.712   2.9169   31.887   3.2190   27.375   4.6085   36.185   4.4983   51.745   4.4531   59.678   3.7688 -7.932781 5.833827 
1 1 1   22   26    3 f   81.184   2.3848   66.293   3.8530   71.514   5.8116   62.198   5.1467   83.988   3.4598   78.380   3.2832 5.608276 4.769629 
1 1 1   22   26    4 o   57.748   2.8395   34.147   3.2132   25.896   4.4487   43.147   4.6461   50.303   4.4219   65.193   3.5633 -14.89040 5.678999 
1 1 1   22   26    5 o   57.571   2.9829   34.519   3.3579   27.025   4.8376   41.486   4.6646   51.269   4.7179   63.874   3.6515 -12.60461 5.965889 
1 1 1   22   26    6 o   27.043   5.5102   8.1405   3.1411   7.9096   4.5433   8.3520   4.3474   26.701   7.9348   27.384   7.6477 -0.6826820 11.02033 
1 1 1   22   26    7 f   26.080   5.1608   7.5744   2.8040   8.1479   3.8846   6.9506   4.0515   27.070   7.0907   25.089   7.5006 1.981644 10.32168 
1 1 1   22   26    8 o   43.713   3.6696   20.467   3.0958   15.086   4.4983   25.308   4.2670   37.822   5.9468   49.604   4.3011 -11.78189 7.339173 
1 1 1   22   26    9 o   41.182   4.6035   18.372   3.4581   18.163   5.9839   18.477   4.2374   40.226   7.7130   42.138   5.0280 -1.911469 9.207092 
1 1 1   22   26   10 o   35.910   3.9369   13.483   2.8169   12.605   3.7877   14.570   4.2135   34.643   5.4669   37.178   5.6666 -2.535397 7.873855 
1 1 1   22   26   11 o   19.797   5.0196   3.6213   2.7038   5.8241   3.6289   0.8726   4.0537   22.930   7.1487   16.665   7.0485 6.265070 10.03922 
1 1 1   22   26   12 o   75.888   2.6615   58.517   4.0119   53.691   5.3081   64.948   6.1270   72.330   3.6694   79.445   3.8561 -7.115250 5.322956 
1 1 1   22   26   13 o   25.826   5.6954   7.7705   3.2949   8.7696   4.3930   6.4857   4.9818   27.485   7.6915   24.168   8.4018 3.317083 11.39080 
1 1 1   22   26   14 o   34.507   6.5501   14.078   4.3098   16.908   8.0128   12.926   5.1122   35.932   10.497   33.081   7.8371 2.850677 13.10019 
1 1 1   22   26   15 o   25.603   6.0825   7.4773   3.0467   7.6588   3.2684   6.2744   8.4153   25.940   6.3439   25.266   10.380 0.6738739 12.16501 
1 1 1   22   26   16 o   19.132   5.8240   1.8393   3.7876   3.0412   4.3228  -2.1332   7.8590   19.038   7.5802   19.226   8.8441 -0.1878967 11.64806 
1 1 1   22   26   17 o   27.290   5.3986   8.6403   2.7872   8.2490   3.2191   9.8124   5.5710   26.819   6.1323   27.762   8.8868 -0.9428005 10.79722 
1 1 1   22   26   18 o   20.705   5.8515   4.2122   3.6654   4.5945   4.9399   3.7440   5.4673   20.958   8.1710   20.452   8.3783 0.5059452 11.70307 
1 1 1   22   26   19 o   15.594   5.0655  -1.7905   3.6173  -2.1827   4.9121  -1.3258   5.3467   14.997   6.9350   16.190   7.3853 -1.193096 10.13101 
1 1 1   22   26   20 o   30.826   6.7686   13.169   4.4038   12.477   5.2788   14.752   7.9869   30.778   8.3601   30.875   10.647 -0.9720802E-01 13.53727 
1 1 1   22   26   21 o   33.486   5.7624   14.780   3.8320   15.848   5.3016   13.611   5.5452   35.246   7.7317   31.726   8.5465 3.519930 11.52482 
1 1 1   22   27    0 f   56.164   4.3310   33.824   3.9561   34.462   4.5258   31.759   8.1447   57.980   3.9398   54.347   7.7141 0.000000 0.000000 
1 1 1   22   27    1 f   33.594   4.2716   11.817   2.7263   6.1392   3.5853   19.600   4.1978   23.666   7.0519   43.522   4.8226 -19.85605 8.543242 
1 1 1   22   27    2 o   14.809   4.6209  -1.0461   2.7328   0.7081   3.9198  -2.7052   3.8120   16.410   6.9354   13.208   6.1082 3.201811 9.241764 
1 1 1   22   27    3 o   19.318   5.1103   3.1933   2.7081   1.9517   3.8447   4.4159   3.8153   17.674   7.1057   20.963   7.3464 -3.289310 10.22062 
1 1 1   22   27    4 o   51.090   3.1465   27.879   3.0799   19.816   4.4975   34.999   4.2263   43.616   5.1558   58.565   3.6082 -14.94939 6.292995 
1 1 1   22   27    5 f   22.970   5.0688   5.4699   2.7112   3.0202   3.7267   8.2244   3.9517   18.853   7.1590   27.088   7.1776 -8.235743 10.13752 
1 1 1   22   27    6 o   35.553   4.5812   14.504   3.0838   22.008   4.3568   6.9695   4.3654   46.079   4.7276   25.027   7.8484 21.05231 9.162305 
1 1 1   22   27    7 o   27.393   4.8663   8.4013   2.6767   7.1990   3.7614   9.6348   3.8099   25.344   7.1252   29.442   6.6298 -4.097769 9.732517 
1 1 1   22   27    8 o   36.570   3.6259   14.018   2.6456   12.824   3.7074   15.257   3.7766   34.923   5.3080   38.217   4.9410 -3.293919 7.251787 
1 1 1   22   27    9 o   63.773   3.2863   42.416   4.1789   46.334   5.9365   38.567   5.8837   66.806   4.4431   60.740   4.8433 6.066109 6.572606 
1 1 1   22   27   10 f   27.087   5.3917   7.2593   2.9596   4.8047   3.5632   12.720   5.3146   21.176   7.1165   32.997   8.1017 -11.82129 10.78341 
1 1 1   22   27   11 o   32.203   4.8765   11.902   2.8737   12.381   3.4451   10.806   5.2104   34.271   5.0263   30.136   8.3581 4.134745 9.752995 
1 1 1   22   27   12 o   30.794   5.0041   9.5862   2.8776   6.9191   3.4386   15.820   5.2568   24.570   6.7802   37.019   7.3616 -12.44932 10.00816 
1 1 1   22   27   13 o   27.595   4.4140   10.439   2.8528   15.185   3.4349  -0.1141   5.1219   38.027   4.5164   17.163   7.5852 20.86363 8.827944 
1 1 1   22   27   14 o   21.170   5.8184   4.3906   2.8941   4.8153   3.0926   1.3966   8.2107   20.730   6.6197   21.611   9.5704 -0.8809376 11.63677 
1 1 1   22   27   15 o   19.260   5.9872  -1.4024   3.8387  -4.0011   4.3743   7.3027   8.0061   13.132   6.2164   25.387   10.234 -12.25466 11.97446 
1 1 1   22   27   16 o   30.115   6.8930   12.528   4.7917   10.476   7.8940   13.725   6.0296   27.763   10.454   32.466   8.9868 -4.702509 13.78597 
1 1 1   22   27   17 o   36.167   5.3311   16.250   3.6893   18.112   4.7214   13.331   5.9121   40.382   5.8459   31.951   8.9168 8.430143 10.66227 
1 1 1   22   27   18 o   39.416   5.2673   19.373   3.9615   22.953   5.3261   14.940   5.9266   45.157   5.8973   33.675   8.7293 11.48231 10.53464 
1 1 1   22   27   19 o   26.203   6.0547   9.2508   3.9595   12.563   5.2780   4.9881   5.9880   30.927   8.3412   21.478   8.7784 9.448540 12.10931 
1 1 1   22   27   20 o   22.900   6.7716   5.8783   4.6043   4.2070   5.3229   10.845   9.1763   19.920   8.2298   25.880   10.756 -5.960566 13.54311 
1 1 1   22   28    0 o   26.484   7.5982   10.443   3.7871   10.584   4.4021   10.042   7.4290   28.518   8.8379   24.451   12.362 0.000000 0.000000 
1 1 1   22   28    1 o   62.052   3.1937   39.738   3.6077   40.246   6.6526   39.527   4.2939   61.883   5.3751   62.221   3.4505 -0.3378105 6.387349 
1 1 1   22   28    2 o   28.731   4.5901   9.2061   2.7788   4.3989   3.9181   14.071   3.9416   20.888   7.4322   36.573   5.3886 -15.68503 9.180114 
1 1 1   22   28    3 o   62.259   2.5704   39.723   3.1923   39.375   4.6724   40.028   4.3718   61.947   3.7713   62.572   3.4934 -0.6249008 5.140708 
1 1 1   22   28    4 o   39.802   3.6316   17.191   2.6962   11.972   3.8260   22.340   3.8001   33.067   6.0070   46.538   4.0828 -13.47129 7.263120 
1 1 1   22   28    5 o   29.214   5.5252   8.6361   3.1766   6.0302   3.8236   14.442   5.7071   23.262   7.3538   35.166   8.2483 -11.90486 11.05046 
1 1 1   22   28    6 o   24.536   6.1356   4.6867   3.2211   2.9478   3.6130   11.423   7.1114   18.450   7.0364   30.621   10.054 -12.17176 12.27126 
1 1 1   22   28    7 o   42.900   3.9557   18.209   3.1730   16.003   3.7759   23.511   5.8532   39.105   4.8279   46.695   6.2675 -7.589405 7.911420 
1 1 1   22   28    8 o   21.747   5.6192   4.2870   2.9783   3.1585   3.5534   6.9523   5.4607   18.604   7.0122   24.890   8.7823 -6.285444 11.23835 
1 1 1   22   28    9 o   23.584   6.0387   5.8053   3.8033   8.5774   5.4113   3.0991   5.3466   26.808   8.7698   20.360   8.3038 6.447472 12.07738 
1 1 1   22   28   10 o   51.787   3.0802   25.401   2.9954   20.844   3.5633   36.380   5.5302   44.808   3.9762   58.765   4.7054 -13.95779 6.160414 
1 1 1   22   28   11 o   18.578   5.1613   2.9853   2.7484   3.8185   3.2476   0.8826   5.1591   19.152   6.7713   18.004   7.7914 1.148420 10.32261 
1 1 1   22   28   12 o   29.059   4.5705   9.9262   3.3806   18.846   4.5561  -1.0003   5.0425   41.824   5.4467   16.295   7.3410 25.52932 9.140937 
1 1 1   22   28   13 o   28.310   6.5288   9.5029   3.8336   8.6731   4.4040   12.099   7.7886   26.758   7.7711   29.862   10.493 -3.103535 13.05767 
1 1 1   22   28   14 o   17.756   5.6296   0.4335   3.7438   1.2311   4.2747  -2.1927   7.7567   16.806   7.1778   18.705   8.6746 -1.899632 11.25920 
1 1 1   22   28   15 o   20.450   5.7769   4.0620   3.4764   4.2008   4.3018   3.8007   5.9019   20.069   7.6708   20.832   8.6399 -0.7637043 11.55375 
1 1 1   22   28   16 o   18.558   5.7744   0.6926   3.1152  -0.2423   3.4043   5.5064   7.7247   13.919   6.1636   23.196   9.7665 -9.276813 11.54879 
1 1 1   22   28   17 f   51.665   4.0824   30.294   4.1841   32.547   5.7495   27.757   6.1005   54.178   5.3061   49.153   6.2056 5.024658 8.164806 
1 1 1   22   28   18 o   20.458   5.7795   3.3135   3.7852  -0.5702   5.0037   8.5096   5.7877   15.918   7.2297   24.998   9.0191 -9.079993 11.55909 
1 1 1   22   29    0 o   15.529   6.5005  -1.4039   2.8129  -3.6118   3.0823   9.5943   6.8794   7.2577   5.1869   23.800   11.921 0.000000 0.000000 
1 1 1   22   29    1 o   21.341   4.9852  -1.6527   3.0248  -7.1681   3.5571   12.750   5.7481   10.035   4.9419   32.648   8.6595 -22.61298 9.970418 
1 1 1   22   29    2 o   29.471   7.4604   10.232   5.0527   10.110   10.884   10.265   5.7048   29.711   11.951   29.231   8.9331 0.4800339 14.92089 
1 1 1   22   29    3 o   18.561   5.2289   2.6466   2.9372   4.0786   3.4155  -1.4193   5.7552   19.829   6.9507   17.292   7.8137 2.536228 10.45781 
1 1 1   22   29    4 o   36.422   4.6244   13.275   2.9604   11.557   3.4260   18.336   5.8813   33.015   5.1886   39.830   7.6562 -6.814613 9.248765 
1 1 1   22   29    5 f   36.503   5.0220   15.938   3.2591   17.287   3.9209   12.923   5.8620   40.489   4.8420   32.517   8.7998 7.971737 10.04393 
1 1 1   22   29    6 o   68.987   2.8285   50.251   3.6696   52.117   4.5393   46.733   6.2342   71.334   3.1817   66.641   4.6774 4.693275 5.657027 
1 1 1   22   29    7 o   34.039   5.0269   13.677   3.1223   14.475   3.7630   11.914   5.5942   36.895   5.0996   31.182   8.6645 5.713013 10.05381 
1 1 1   22   29    8 o   33.791   5.2241   13.361   3.3955   13.539   4.4325   13.110   5.2822   34.517   6.6585   33.065   8.0515 1.452015 10.44811 
1 1 1   22   29    9 o   60.612   4.2896   34.520   4.7846   57.444   9.2629   26.178   5.5878   72.060   6.4272   49.164   5.6828 22.89646 8.579239 
1 1 1   22   29   10 f   24.098   5.8450   6.8735   3.4020   7.4295   4.4860   6.1210   5.2191   24.922   7.9743   23.275   8.5481 1.646524 11.69010 
1 1 1   22   29   11 o   19.345   5.6580   2.8762   3.4968   3.8079   4.1881   0.7315   6.3542   19.648   7.5517   19.041   8.4275 0.6072044 11.31601 
1 1 1   22   29   12 o   26.645   6.1082   9.7717   3.9466   11.614   4.4490   2.9703   8.5496   31.075   7.2788   22.215   9.8113 8.859442 12.21643 
1 1 1   22   29   13 o   16.956   5.2885  -0.1025   3.7170   3.0679   4.2318 -10.8069   7.7759   18.653   7.4733   15.260   7.4847 3.392896 10.57695 
1 1 1   22   29   14 o   17.056   5.3032   0.5649   3.5283   2.2746   4.3357  -2.7873   6.0711   17.836   7.4017   16.277   7.5967 1.559378 10.60637 
1 1 1   22   29   15 o   16.824   5.2578   0.4067   3.5968   2.5203   4.4738  -3.4565   6.0484   17.988   7.4950   15.660   7.3758 2.328350 10.51562 
1 1 1   22   29   16 o   27.917   7.4394   11.674   5.3982   10.570   11.747   11.970   6.0780   26.598   11.634   29.236   9.2747 -2.638201 14.87882 
1 1 1   22   29   17 o   21.456   5.9254   5.7938   3.7027   6.5133   4.9802   4.9045   5.5366   22.272   8.3199   20.640   8.4393 1.631676 11.85083 
1 1 1   22   30    0 f   20.978   11.645   0.0000   0.0000  ?   ?    7.6555   7.0937  ?   ?    20.978   11.645 0.000000 0.000000 
1 1 1   22   30    1 o   20.106   8.8620   0.0000   0.0000  ?   ?    0.8473   6.9278  ?   ?    20.106   8.8620      ?      ? 
1 1 1   22   30    2 o   25.078   6.2144   7.2736   3.8868   5.7586   5.4206   8.8769   5.5762   23.140   8.6729   27.017   8.9025 -3.876392 12.42873 
1 1 1   22   30    3 o   20.660   5.9390   2.9159   4.0334   5.9526   5.5705  -0.4305   5.8478   23.420   8.7892   17.900   7.9898 5.520313 11.87798 
1 1 1   22   30    4 o   23.142   5.9450   5.9739   3.5259   6.4074   4.4558   5.2480   5.7665   23.568   7.9580   22.716   8.8340 0.8520336 11.88990 
1 1 1   22   30    5 o   20.310   6.3254  -0.0533   4.6874   5.4584   8.3350  -2.6028   5.6687   24.424   10.207   16.195   7.4739 8.229797 12.65080 
1 1 1   22   30    6 o   15.563   4.9923  -1.2766   3.1059  -1.7646   3.7215  -0.1565   5.6380   13.415   6.1353   17.712   7.8772 -4.296750 9.984539 
1 1 1   22   30    7 o   20.623   5.7988   3.9354   3.6710   5.7159   4.3012  -0.8408   7.0446   22.355   7.8034   18.891   8.5797 3.463617 11.59758 
1 1 1   22   30    8 o   26.103   4.6041   7.4176   3.4077   15.452   4.4973  -3.4152   5.2221   37.343   6.0216   14.863   6.9664 22.47984 9.208165 
1 1 1   22   30    9 o   24.186   5.6726   7.4580   3.6403   10.278   4.3405   0.7696   6.6843   29.103   7.4304   19.269   8.5732 9.834019 11.34510 
1 1 1   22   30   10 o   17.873   5.3798   1.9367   3.2011   2.9095   3.6767  -1.1105   6.5074   17.902   7.0338   17.845   8.1421 0.5711937E-01 10.75961 
1 1 1   22   30   11 o   30.220   6.2400   12.584   3.8619   13.494   4.3363   9.0931   8.4921   34.018   6.6093   26.421   10.586 7.597643 12.48003 
1 1 1   22   30   12 o   28.544   5.2365   11.055   3.5645   15.262   4.4222   3.2522   6.0224   36.828   6.0038   20.259   8.5812 16.56893 10.47299 
1 1 1   22   30   13 o   16.326   5.0534  -0.1960   3.4774   3.3941   4.2945  -7.0323   5.9261   18.759   7.5232   13.893   6.7490 4.865135 10.10683 
1 1 1   22   30   14 o   17.418   5.4434   0.9530   3.6001   0.6617   4.5114   1.4637   5.9736   16.286   7.1662   18.550   8.1956 -2.263794 10.88675 
1 1 1   22   30   15 o   42.395   5.2388   22.853   4.2104   25.543   5.6130   19.392   6.3668   46.953   5.9773   37.836   8.6055 9.117004 10.47768 
1 1 1   22   31    0 o   19.088   8.6728   0.3469   7.9034 -10.0971   10.737   12.700   11.677   13.292   9.5400   24.883   14.487 0.000000 0.000000 
1 1 1   22   31    1 o   28.086   7.2521   10.409   5.2296   10.752   8.4913   10.200   6.6380   28.262   10.785   27.911   9.6988 0.3514194 14.50426 
1 1 1   22   31    2 o   18.993   6.1788  -3.1556   5.4834   3.1103   8.2303  -8.1571   7.3532   22.261   9.7379   15.726   7.6082 6.534937 12.35765 
1 1 1   22   31    3 o   19.366   6.3429  -1.9978   5.8378  -1.8400   8.0714  -2.1710   8.4537   19.259   8.8995   19.473   9.0404 -0.2147312 12.68586 
1 1 1   22   31    4 o   24.715   7.1770   6.5128   5.8753   10.018   8.1485   2.7171   8.4793   27.365   10.530   22.065   9.7546 5.299639 14.35403 
1 1 1   22   31    5 o   30.863   7.1864   12.012   5.3908   20.598   8.5256   6.2933   6.9583   38.005   10.741   23.722   9.5503 14.28269 14.37272 
1 1 1   22   31    6 o   22.007   6.5084   3.3491   5.2671  -3.5107   8.0652   8.4502   6.9550   18.313   8.5967   25.702   9.7741 -7.388678 13.01672 
1 1 1   22   31    7 o   27.884   7.8469   10.898   6.7311   13.152   8.5911   7.3154   10.832   30.009   10.972   25.759   11.221 4.249947 15.69378 
1 1 1   22   31    8 f   32.850   7.1891   14.276   5.2965   21.303   8.3848   9.6105   6.8321   38.829   10.532   26.870   9.7888 11.95930 14.37830 
1 1 1   22   31    9 o   18.974   6.2828  -2.7441   6.0165  -0.4599   8.3606  -5.1975   8.6647   19.880   9.1354   18.067   8.6277 1.812990 12.56560 
1 1 1   22   31   10 o   28.430   7.1190   10.431   5.0117   17.999   8.4494   6.3231   6.2249   33.988   10.951   22.872   9.0995 11.11680 14.23809 
1 1 1   22   31   11 o   22.575   6.7018   5.6397   5.0445   4.7373   8.3975   6.1492   6.3098   22.462   9.8310   22.688   9.1108 -0.2258625 13.40354 
1 1 1   22   31   12 o   18.599   6.0692  -0.6446   5.0925   1.5076   8.2687  -1.9598   6.4638   20.340   9.2529   16.858   7.8566 3.481903 12.13847 
1 1 1   22   31   13 o   17.462   5.3254   2.1579   3.1418   2.3994   3.6598   1.4814   6.1256   16.696   6.8499   18.228   8.1558 -1.532129 10.65074 
1 1 1   22   32    0 o   55.608   9.2366   42.590   8.9009   32.990   12.617   52.103   12.559   45.125   15.555   66.090   9.9646 0.000000 0.000000 
1 1 1   22   32    1 o   29.081   8.0958   11.860   6.6323   9.8722   8.1847   15.660   11.318   27.025   10.522   31.137   12.307 -4.111292 16.19156 
1 1 1   22   32    2 o   26.363   7.8621   7.8094   6.7520   4.8791   8.3013   13.537   11.606   23.148   9.9482   29.579   12.177 -6.430944 15.72428 
1 1 1   22   32    3 o   31.658   7.5558   14.495   5.7866   18.247   8.3766   11.070   8.0031   35.257   10.835   28.058   10.534 7.199615 15.11151 
1 1 1   22   32    4 o   39.239   7.1920   21.943   5.8226   17.329   8.4680   26.081   8.0192   33.969   10.965   44.509   9.3098 -10.54045 14.38394 
1 1 1   22   32    5 o   21.202   6.6356   2.2036   5.5909   6.1353   8.4131  -0.9060   7.4819   23.675   10.089   18.729   8.6214 4.946230 13.27122 
1 1 1   22   32    6 o   22.647   6.8656   4.7766   5.5609   8.5230   8.4774   1.9470   7.3676   25.184   10.394   20.111   8.9726 5.073528 13.73122 
1 1 1   22   32    7 o   18.093   5.8435   0.2539   3.8613   1.8649   8.5479  -0.1591   4.3280   20.840   9.4611   15.346   6.8611 5.494321 11.68700 
1 1 1   22   32    8 o   22.842   6.8611   4.9209   5.3622   9.6498   8.7023   2.0266   6.8082   25.989   10.596   19.696   8.7195 6.293795 13.72223 
1 1 1   22   32    9 o   22.216   6.6219   5.2717   5.2045   1.4404   8.2701   7.7839   6.6968   20.294   9.2378   24.137   9.4900 -3.843439 13.24373 
1 1 1   22   32   10 o   17.292   5.7908  -2.5695   5.1795  -2.7785   8.5561  -2.4486   6.5072   18.185   8.6487   16.400   7.7029 1.785507 11.58167 
1 1 1   22   33    0 o   29.146   10.793   18.841   8.3159   21.966   11.900   15.859   11.625   32.019   15.738   26.273   14.776 0.000000 0.000000 
1 1 1   22   33    1 o   25.134   7.3089   8.5638   5.9249   7.8357   8.4514   9.2676   8.3085   24.593   10.278   25.674   10.395 -1.081373 14.61788 
1 1 1   22   33    2 f   28.689   7.5576   12.772   5.9414   10.137   8.7852   14.992   8.0656   26.320   10.675   31.058   10.701 -4.738363 15.11512 
1 1 1   22   33    3 o   19.801   6.7081  -4.7267   6.6448   4.6815   12.239  -8.6586   7.9124   23.848   10.997   15.753   7.6853 8.094347 13.41621 
1 1 1   22   33    4 o   19.810   6.4359   0.5044   5.8590   0.2252   8.6124   0.7450   7.9938   19.905   9.1962   19.714   9.0061 0.1912022 12.87170 
1 1 1   22   33    5 o   22.639   6.8718   5.5895   5.7959   1.6916   8.6249   8.7991   7.8265   20.469   9.3527   24.808   10.070 -4.338701 13.74360 
1 1 1   22   33    6 o   20.809   6.6139   3.1798   5.7292   5.0668   8.6317   1.6939   7.6597   22.028   9.7767   19.590   8.9103 2.437706 13.22786 
1 1 1   23    0    0 -  211.284   5.1116  449.090   21.540  454.785   30.304  443.275   30.624  212.657   7.1428  209.911   7.3139 0.000000 0.000000 
1 1 1   23    0    1 o  231.073   3.8439  536.154   17.740  530.789   24.858  541.721   25.326  229.897   5.4129  232.248   5.4591 0.000000 0.000000 
1 1 1   23    0    2 o  218.095   3.6761  477.449   16.011  470.246   22.347  485.048   22.950  216.407   5.1697  219.783   5.2277 0.000000 0.000000 
1 1 1   23    0    3 o  104.706   3.0139  110.336   6.2828  109.882   8.6906  110.832   9.0936  104.494   4.1729  104.918   4.3498 0.000000 0.000000 
1 1 1   23    0    4 o  107.677   3.4288  116.134   7.1072  113.986   8.9348  119.835   11.728  106.430   4.2118  108.924   5.4118 0.000000 0.000000 
1 1 1   23    0    5 f   94.956   3.1929   91.008   6.0232   97.718   8.5564   84.416   8.4803   98.478   4.3627   91.433   4.6632 0.000000 0.000000 
1 1 1   23    0    6 o   74.589   5.0544   58.804   6.4684   60.417   7.5877   54.514   12.374   77.166   4.9585   72.011   8.8093 0.000000 0.000000 
1 1 1   23    0    7 o  142.138   3.7817  199.466   9.6762  194.372   11.382  212.749   18.378  139.121   4.0984  145.155   6.3568 0.000000 0.000000 
1 1 1   23    0    8 o  150.840   3.7141  230.191   10.552  225.346   18.097  232.686   12.988  149.463   6.0757  152.217   4.2736 0.000000 0.000000 
1 1 1   23    0    9 o  227.136   3.7900  518.278   17.194  522.447   24.540  514.258   24.098  228.029   5.3875  226.243   5.3322 0.000000 0.000000 
1 1 1   23    0   10 o   64.810   3.8620   43.278   4.9052   39.451   7.0969   46.777   6.7873   61.885   5.8301   67.735   5.0666 0.000000 0.000000 
1 1 1   23    0   11 o  196.438   4.0853  391.577   15.483  401.144   19.672  376.003   25.099  199.803   4.9295  193.073   6.5161 0.000000 0.000000 
1 1 1   23    0   12 o  121.130   3.3963  149.392   8.0443  156.945   10.575  139.019   12.393  124.920   4.2435  117.340   5.3040 0.000000 0.000000 
1 1 1   23    0   13 o   93.500   4.3147   87.490   7.2079   85.596   8.4841   92.402   13.665   92.036   4.6340   94.964   7.2795 0.000000 0.000000 
1 1 1   23    0   14 o   13.505   6.3820  -2.1762   4.5043   0.9393   6.8747  -4.5196   5.9623   15.722   10.065   11.289   7.8496 0.000000 0.000000 
1 1 1   23    0   15 o  132.389   2.9877  176.355   7.8839  173.796   11.377  178.718   10.935  131.442   4.3383  133.336   4.1091 0.000000 0.000000 
1 1 1   23    0   16 o   64.347   4.2091   44.316   5.0172   37.125   8.1637   48.680   6.3601   59.499   7.0253   69.194   4.6382 0.000000 0.000000 
1 1 1   23    0   17 o   61.182   5.1726   40.213   5.3582   36.379   10.008   41.754   6.3442   58.471   9.0423   63.893   5.0258 0.000000 0.000000 
1 1 1   23    0   18 o  118.396   2.9695  140.608   6.9247  144.472   10.733  137.853   9.0635  119.731   4.4958  117.062   3.8806 0.000000 0.000000 
1 1 1   23    0   19 o  237.898   3.9639  569.803   18.824  547.858   26.055  593.764   27.225  233.109   5.5956  242.688   5.6158 0.000000 0.000000 
1 1 1   23    0   20 o   53.056   5.1963   31.498   4.6882   25.382   7.7678   35.003   5.8800   47.781   9.0466   58.331   5.1150 0.000000 0.000000 
1 1 1   23    0   21 o  117.267   2.9646  139.112   6.8640  135.335   10.389  142.038   9.1441  115.770   4.5017  118.764   3.8586 0.000000 0.000000 
1 1 1   23    0   22 o   96.387   2.9695   93.348   5.6218   97.567   8.7884   90.426   7.3140   98.148   4.4974   94.625   3.8789 0.000000 0.000000 
1 1 1   23    0   23 o   76.685   5.0640   60.112   7.6976   60.112   7.6976  ?   ?    76.685   5.0640  ?   ?  0.000000 0.000000 
1 1 1   23    0   24 o   23.187   7.8855   7.9409   4.0682   10.035   6.7825   6.7643   5.0843   25.449   11.955   20.926   10.286 0.000000 0.000000 
1 1 1   23    0   25 f   19.737   7.5053   5.5467   3.8284   7.9149   6.7181   4.4078   4.6589   22.325   11.646   17.150   9.4705 0.000000 0.000000 
1 1 1   23    0   26 o   68.477   3.2746   47.917   4.2326   49.327   7.1983   47.172   5.2328   68.963   5.2801   67.991   3.8745 0.000000 0.000000 
1 1 1   23    0   27 o   50.530   8.2204   36.337   4.6326   25.419   12.258   38.156   5.0037   40.139   15.910   60.921   4.1456 0.000000 0.000000 
1 1 1   23    0   28 o   17.911   7.7559   3.8368   3.9475   5.4079   10.385   3.5715   4.2678   20.347   12.732   15.475   8.8600 0.000000 0.000000 
1 1 1   23    0   29 o   24.020   9.0722   7.8668   5.8124   17.656   10.423   3.4493   7.0021   31.239   14.805   16.800   10.490 0.000000 0.000000 
1 1 1   23    0   30 o   28.445   14.605   15.699   10.462   15.699   10.462  ?   ?    28.445   14.605  ?   ?  0.000000 0.000000 
1 1 1   23    0   31 o   66.377   8.5743   50.000   11.402   50.000   11.402  ?   ?    66.377   8.5743  ?   ?  0.000000 0.000000 
1 1 1   23    0   32 o   18.180   11.951   4.2927   10.558   4.2927   10.558  ?   ?    18.180   11.951  ?   ?  0.000000 0.000000 
1 1 1   23    1    0 o   52.625   6.3661   28.180   5.4120   26.155   6.2476   34.269   10.832   49.842   6.4394   55.408   10.984 0.000000 0.000000 
1 1 1   23    1    1 o  115.523   2.2316  134.168   5.1191  129.374   7.6357  138.081   6.8992  113.628   3.3599  117.417   2.9379 -3.789307 4.463237 
1 1 1   23    1    2 o  151.587   2.3162  229.436   6.9282  225.498   9.0496  235.013   10.769  150.043   3.0157  153.131   3.5163 -3.087723 4.632374 
1 1 1   23    1    3 f  283.849   3.4694  806.559   19.407  794.008   25.276  824.582   30.290  281.267   4.4933  286.431   5.2874 -5.163452 6.938776 
1 1 1   23    1    4 o  111.210   2.0597  123.844   4.5790  129.145   6.5254  118.701   6.4272  113.556   2.8732  108.863   2.9520 4.692993 4.119379 
1 1 1   23    1    5 o  163.908   2.1961  268.889   7.1957  260.909   9.9911  277.490   10.372  161.384   3.0955  166.431   3.1160 -5.047272 4.392189 
1 1 1   23    1    6 o  126.500   2.0575  160.177   5.2028  157.149   7.2232  163.443   7.5005  125.260   2.8833  127.740   2.9358 -2.479942 4.114912 
1 1 1   23    1    7 o  252.689   3.3536  641.379   16.948  640.915   23.978  641.841   23.959  252.597   4.7463  252.781   4.7390 -0.1840973 6.707127 
1 1 1   23    1    8 f  147.526   2.6836  216.156   7.7315  208.828   9.8417  227.970   12.495  144.334   3.4093  150.717   4.1453 -6.383087 5.367239 
1 1 1   23    1    9 o  111.123   2.2233  123.905   4.8975  125.000   6.5234  122.492   7.4140  111.702   2.9200  110.543   3.3535 1.158455 4.446575 
1 1 1   23    1   10 o  244.508   3.2763  600.790   16.021  596.990   22.687  604.570   22.628  243.731   4.6541  245.284   4.6126 -1.553238 6.552606 
1 1 1   23    1   11 o  152.477   2.4711  233.023   7.5245  236.325   10.978  230.097   10.334  153.484   3.5761  151.470   3.4112 2.014145 4.942188 
1 1 1   23    1   12 o  145.023   2.1131  210.777   6.1262  210.169   8.5292  211.426   8.8049  144.812   2.9449  145.235   3.0313 -0.4229431 4.226238 
1 1 1   23    1   13 o   69.615   2.8658   44.879   3.8244   35.462   4.6724   63.992   6.6570   59.424   3.9314   79.805   4.1708 -20.38064 5.731648 
1 1 1   23    1   14 o  160.094   2.1753  256.581   6.9580  248.347   9.5816  265.767   10.121  157.386   3.0440  162.803   3.1083 -5.417328 4.350534 
1 1 1   23    1   15 o   59.987   2.9162   36.180   3.4966   35.187   4.9815   37.144   4.9092   59.169   4.2095   60.805   4.0368 -1.635578 5.832350 
1 1 1   23    1   16 o   65.503   2.7334   42.932   3.5727   45.762   5.2764   40.536   4.8549   67.485   3.9093   63.522   3.8214 3.963497 5.466817 
1 1 1   23    1   17 o   39.802   4.1878   16.304   3.2201   19.315   4.6169   13.452   4.4934   43.734   5.2784   35.870   6.5029 7.864094 8.375513 
1 1 1   23    1   18 o  122.196   2.2054  149.806   5.3557  149.570   7.1794  150.102   8.0418  122.111   2.9397  122.280   3.2883 -0.1696091 4.410738 
1 1 1   23    1   19 o   90.470   2.3441   82.341   4.2128   81.173   6.3119   83.280   5.6574   89.865   3.5119   91.075   3.1059 -1.209625 4.688267 
1 1 1   23    1   20 o   88.571   2.3608   78.842   4.1576   78.785   5.5862   78.913   6.2250   88.559   3.1540   88.583   3.5137 -0.2366638E-01 4.721581 
1 1 1   23    1   21 o  102.739   2.0722  105.246   4.2420   96.433   5.7135  116.074   6.3325   97.984   2.9155  107.495   2.9455 -9.511353 4.144412 
1 1 1   23    1   22 o   54.984   2.8537   30.559   3.1379   30.790   4.4197   30.324   4.4557   55.198   4.0035   54.769   4.0677 0.4290276 5.707388 
1 1 1   23    1   23 o   63.764   3.0745   42.135   3.8209   36.028   5.8273   46.740   5.0605   59.505   4.8965   68.024   3.7196 -8.519497 6.149099 
1 1 1   23    1   24 o   86.006   2.2447   73.817   3.8227   80.372   5.9240   69.140   5.0039   89.205   3.3204   82.807   3.0214 6.397476 4.489347 
1 1 1   23    1   25 o   38.326   3.4654   15.077   2.6555   15.111   3.7148   15.041   3.7974   38.382   4.8393   38.269   4.9615 0.1134949 6.930745 
1 1 1   23    1   26 o   59.087   2.7041   36.690   3.0942   29.999   4.7137   41.756   4.1015   54.030   4.3621   64.144   3.1971 -10.11452 5.408274 
1 1 1   23    1   27 o   32.741   4.5420   11.749   2.8473   11.446   3.7880   12.142   4.3169   32.392   6.0714   33.089   6.7569 -0.6967888 9.083904 
1 1 1   23    1   28 o   20.176   5.0637   3.4968   2.7713   0.5640   3.8125   6.7825   4.0354   15.889   6.7823   24.463   7.5208 -8.573991 10.12735 
1 1 1   23    1   29 o   20.555   6.0381   2.5441   4.2138   5.0953   5.8481  -0.2106   6.0768   22.709   8.8830   18.400   8.1807 4.309721 12.07611 
1 1 1   23    1   30 o   50.573   6.2348   28.171   5.1965   25.471   5.8740   37.888   11.146   48.035   6.1144   53.112   10.868 -5.077477 12.46968 
1 1 1   23    1   31 o   27.678   8.0760   8.8994   7.7192   17.988   11.223   0.7386   10.634   33.010   12.456   22.345   10.283 10.66436 16.15204 
1 1 1   23    1   32 o   25.023   7.8817   7.6134   8.0023   6.9829   11.133   8.2874   11.510   24.652   11.013   25.394   11.278 -0.7420292 15.76346 
1 1 1   23    2    0 o  184.359   3.2904  341.275   12.112  348.332   17.072  334.121   17.187  186.292   4.5881  182.425   4.7176 0.000000 0.000000 
1 1 1   23    2    1 o  158.708   2.3389  251.768   7.3302  256.179   11.348  248.610   9.6024  159.874   3.5489  157.542   3.0476 2.332581 4.677873 
1 1 1   23    2    2 o   68.315   2.8280   46.767   3.8367   47.120   5.7891   46.490   5.1235   68.534   4.2235   68.097   3.7620 0.4368896 5.656005 
1 1 1   23    2    3 o   98.145   2.3148   95.901   4.5052   92.095   5.9456  101.033   6.9040   95.882   3.1005  100.407   3.4380 -4.525238 4.629559 
1 1 1   23    2    4 o   38.572   4.7726   15.176   3.5695   14.759   4.7212   15.733   5.4538   38.285   6.1659   38.859   7.2864 -0.5747070 9.545199 
1 1 1   23    2    5 o   56.069   3.0511   31.544   3.4195   33.006   4.8655   30.118   4.8067   57.355   4.2416   54.782   4.3871 2.573589 6.102263 
1 1 1   23    2    6 o  114.760   2.2361  132.835   5.0920  123.173   7.5163  141.031   6.9225  110.861   3.3900  118.660   2.9169 -7.798737 4.472195 
1 1 1   23    2    7 o   75.034   2.6658   56.620   3.9683   55.148   5.9617   57.791   5.3175   74.141   4.0205   75.926   3.5017 -1.785034 5.331671 
1 1 1   23    2    8 f  147.953   2.0983  219.242   6.2080  214.775   8.6978  223.880   8.8634  146.417   2.9702  149.489   2.9646 -3.071808 4.196524 
1 1 1   23    2    9 o  154.527   2.5683  239.733   7.5388  240.330   9.3116  238.596   12.844  154.876   3.0062  154.179   4.1651 0.6969757 5.136681 
1 1 1   23    2   10 f  193.943   2.5807  376.923   9.9059  374.710   13.080  379.900   15.170  193.318   3.3830  194.567   3.8983 -1.249741 5.161497 
1 1 1   23    2   11 o  109.025   2.2087  119.478   4.7906  122.639   6.5004  115.720   7.0875  110.623   2.9381  107.427   3.2987 3.196014 4.417468 
1 1 1   23    2   12 o  114.663   2.3383  132.743   5.2446  136.406   6.7989  127.360   8.2417  116.666   2.9138  112.661   3.6578 4.005264 4.676502 
1 1 1   23    2   13 o  109.404   2.4474  120.082   5.3416  119.985   7.2986  120.194   7.8387  109.369   3.3367  109.439   3.5813 -0.6941986E-01 4.894809 
1 1 1   23    2   14 o  102.060   2.7143  104.547   5.1405  104.714   9.1797  104.470   6.2046  102.041   4.4981  102.078   3.0391 -0.3766632E-01 5.428519 
1 1 1   23    2   15 o  112.645   2.7413  133.965   5.7611  107.115   9.5189  149.485   7.2371  103.181   4.6127  122.110   2.9633 -18.92879 5.482556 
1 1 1   23    2   16 o   52.814   3.3447   28.097   3.5201   28.044   5.2011   28.142   4.7816   52.752   4.9298   52.877   4.5215 -0.1248665 6.689308 
1 1 1   23    2   17 o   48.925   3.3898   24.137   3.3153   23.926   4.7513   24.338   4.6282   48.709   4.8773   49.141   4.7091 -0.4319878 6.779644 
1 1 1   23    2   18 o  133.780   2.2256  179.625   5.9131  179.753   7.9111  179.462   8.9010  133.862   2.9549  133.698   3.3288 0.1643524 4.451117 
1 1 1   23    2   19 o   98.858   2.4775   97.915   4.8752   95.118   6.5432  101.406   7.3094   97.296   3.3626  100.420   3.6394 -3.123665 4.955003 
1 1 1   23    2   20 f   58.443   3.0441   34.664   3.5002   35.753   4.5984   33.164   5.3969   59.590   3.8583   57.297   4.7096 2.293762 6.088292 
1 1 1   23    2   21 o   63.706   2.5907   40.801   3.2980   39.043   4.5542   42.740   4.7822   62.266   3.6571   65.145   3.6704 -2.879601 5.181328 
1 1 1   23    2   22 o  153.009   2.2635  236.605   6.8929  246.567   9.4228  225.138   10.109  156.547   3.0096  149.471   3.3817 7.076416 4.527004 
1 1 1   23    2   23 o   69.323   2.7758   48.369   3.7182   49.488   6.1333   47.719   4.6753   69.857   4.3899   68.789   3.3983 1.067627 5.551535 
1 1 1   23    2   24 o   22.444   4.7419   4.5742   2.6315   0.5201   3.6257   9.0873   3.8254   15.890   6.6907   28.999   6.7215 -13.10950 9.483831 
1 1 1   23    2   25 o   54.158   2.7692   30.359   2.9406   24.413   4.2607   35.766   4.0635   48.897   4.3569   59.420   3.4193 -10.52312 5.538400 
1 1 1   23    2   26 o   60.683   2.3418   37.123   2.8224   31.475   3.8253   43.871   4.1812   55.620   3.4388   65.747   3.1798 -10.12679 4.683632 
1 1 1   23    2   27 o   53.440   2.8171   29.314   3.0043   29.010   4.1054   29.665   4.4080   53.185   3.8596   53.694   4.1047 -0.5091057 5.634263 
1 1 1   23    2   28 o   40.791   3.6113   17.513   2.9440   17.685   4.1002   17.330   4.2298   41.041   4.9952   40.540   5.2168 0.5016632 7.222689 
1 1 1   23    2   29 o   25.082   5.6501   4.6901   4.1390  -4.2239   5.6727   14.838   6.0527   15.345   7.2045   34.820   8.7058 -19.47478 11.30026 
1 1 1   23    2   30 o   38.155   7.2762   19.651   5.2259   19.721   5.9514   19.414   10.922   40.852   7.5684   35.458   12.429 5.394207 14.55238 
1 1 1   23    2   31 o   44.818   8.7484   31.178   8.1362   35.995   11.952   27.017   11.107   48.484   12.301   41.153   12.443 7.330730 17.49671 
1 1 1   23    2   32 o   25.798   11.308   0.0000   0.0000  ?   ?    9.1443   11.146  ?   ?    25.798   11.308      ?      ? 
1 1 1   23    3    0 o  130.535   2.9253  171.204   7.6064  171.738   10.458  170.603   11.083  130.771   4.0069  130.300   4.2630 0.000000 0.000000 
1 1 1   23    3    1 o   55.460   3.0932   30.874   3.4249   33.285   4.8799   28.535   4.8080   57.599   4.2361   53.320   4.5086 4.279346 6.186456 
1 1 1   23    3    2 o   68.006   2.6208   46.346   3.5621   48.806   5.0901   43.984   4.9867   69.777   3.6474   66.235   3.7643 3.541794 5.241544 
1 1 1   23    3    3 o  192.679   2.3879  371.949   9.2006  376.197   13.152  367.877   12.876  193.754   3.3939  191.604   3.3600 2.150604 4.775833 
1 1 1   23    3    4 o  136.495   2.0879  186.601   5.6992  187.001   8.1228  186.214   7.9985  136.637   2.9724  136.352   2.9330 0.2848969 4.175862 
1 1 1   23    3    5 o  269.162   3.7261  735.396   19.222  702.615   31.765  754.335   24.144  264.172   6.0121  274.152   4.4034 -9.980164 7.452227 
1 1 1   23    3    6 o  239.098   3.0065  573.872   14.244  572.421   21.649  574.979   18.915  238.774   4.5333  239.422   3.9502 -0.6484833 6.012922 
1 1 1   23    3    7 o   83.592   2.3847   69.439   3.9482   66.003   5.1815   74.196   6.0966   81.158   3.1923   86.026   3.5435 -4.868752 4.769346 
1 1 1   23    3    8 o   34.884   5.3247   13.557   3.5687   16.297   4.4961   8.8927   5.8669   40.237   5.5870   29.530   9.0663 10.70754 10.64947 
1 1 1   23    3    9 o  150.014   2.5596  221.016   7.1631  213.189   8.6152  238.546   12.893  145.871   2.9530  154.156   4.1817 -8.284256 5.119266 
1 1 1   23    3   10 o  123.712   2.0485  153.173   5.0652  158.526   7.3242  148.265   7.0125  125.780   2.9115  121.644   2.8824 4.136230 4.096954 
1 1 1   23    3   11 o  140.243   2.0826  196.778   5.8363  188.975   8.0510  205.420   8.4725  137.320   2.9315  143.167   2.9590 -5.847534 4.165226 
1 1 1   23    3   12 o   82.253   2.5782   67.804   4.1178   67.535   5.2262   68.244   6.6871   82.072   3.1839   82.434   4.0560 -0.3619919 5.156413 
1 1 1   23    3   13 o  105.715   2.1169  111.914   4.4731  115.772   6.4618  108.364   6.1981  107.462   3.0066  103.969   2.9808 3.492828 4.233713 
1 1 1   23    3   14 o   55.357   3.6488   31.233   3.9889   27.802   5.9124   34.100   5.4042   52.494   5.6315   58.220   4.6412 -5.725510 7.297524 
1 1 1   23    3   15 o  109.863   2.4725  120.848   5.3849  123.210   8.2125  119.067   7.1320  110.778   3.7067  108.948   3.2731 1.830437 4.945001 
1 1 1   23    3   16 o  149.205   2.1480  223.295   6.4096  220.625   9.0543  225.976   9.0747  148.309   3.0525  150.101   3.0229 -1.792313 4.295987 
1 1 1   23    3   17 o   98.838   2.1665   97.993   4.2818   96.906   5.9850   99.133   6.1282   98.279   3.0449   99.398   3.0827 -1.119034 4.332944 
1 1 1   23    3   18 o  132.790   2.3719  177.803   6.1705  173.225   9.6938  180.922   8.0008  131.289   3.6918  134.290   2.9789 -3.000992 4.743760 
1 1 1   23    3   19 o  110.947   2.8783  122.732   5.9476  127.388   10.637  120.615   7.1736  112.323   4.7352  109.571   3.2735 2.751648 5.756561 
1 1 1   23    3   20 o  116.660   2.2416  133.468   5.0773  124.060   6.3579  150.031   8.4356  111.171   2.8595  122.149   3.4530 -10.97807 4.483262 
1 1 1   23    3   21 o   65.374   2.5395   43.016   3.3158   40.024   4.6373   46.146   4.7430   63.038   3.6782   67.709   3.5024 -4.671570 5.079016 
1 1 1   23    3   22 o   67.913   2.8931   47.005   3.7920   48.033   4.8038   45.307   6.1769   69.014   3.4803   66.813   4.6225 2.200981 5.786212 
1 1 1   23    3   23 o   65.033   2.8944   43.418   3.6570   40.056   5.7827   45.659   4.7209   62.800   4.6041   67.266   3.5091 -4.466198 5.788881 
1 1 1   23    3   24 o   33.733   4.2828   12.248   2.7600   8.4697   3.9101   16.000   3.8964   27.922   7.0071   39.544   4.9266 -11.62270 8.565681 
1 1 1   23    3   25 o   72.550   2.4104   52.582   3.4063   56.572   5.5645   50.191   4.3077   74.627   3.7282   70.473   3.0563 4.154465 4.820811 
1 1 1   23    3   26 o   24.914   4.8233   6.8626   2.5034   5.5523   3.5486   8.1608   3.5322   22.642   7.0713   27.187   6.5615 -4.544937 9.646588 
1 1 1   23    3   27 o   23.280   5.1723   5.9266   2.7202   7.2067   3.8742   4.6820   3.8203   25.308   7.2689   21.252   7.3604 4.056015 10.34470 
1 1 1   23    3   28 o   50.201   3.2198   26.494   3.1908   28.079   4.2745   24.499   4.7951   52.103   4.1019   48.298   4.9641 3.805889 6.439571 
1 1 1   23    3   29 o   19.724   6.3994  -0.9032   4.8294  -0.8597   5.4479  -1.0628   10.436   17.071   7.6633   22.378   10.251 -5.307438 12.79888 
1 1 1   23    3   30 o   47.375   6.6913   30.139   5.2990   31.928   6.1179   24.766   10.602   54.079   5.6564   40.671   12.128 13.40779 13.38258 
1 1 1   23    3   31 o   22.846   6.9974   3.6062   4.9664   2.2120   5.6100   8.6583   10.679   19.185   8.2093   26.508   11.334 -7.323277 13.99483 
1 1 1   23    3   32 o   61.208   9.8728   0.0000   0.0000  ?   ?    51.560   12.086  ?   ?    61.208   9.8728      ?      ? 
1 1 1   23    4    0 o  172.809   3.1888  299.834   11.000  301.385   15.360  298.201   15.760  173.279   4.4386  172.339   4.5797 0.000000 0.000000 
1 1 1   23    4    1 o  132.329   2.0841  175.387   5.5156  174.938   7.7867  175.839   7.8140  132.160   2.9459  132.499   2.9487 -0.3397522 4.168133 
1 1 1   23    4    2 o  100.890   2.1165  101.925   4.2697   98.933   5.9875  105.020   6.0903   99.383   3.0124  102.396   2.9739 -3.013985 4.233008 
1 1 1   23    4    3 o  169.499   2.3962  286.644   8.0172  295.573   12.464  280.343   10.470  171.714   3.6294  167.283   3.1296 4.430542 4.792367 
1 1 1   23    4    4 o  122.925   2.1882  151.965   5.3548  143.719   7.8246  159.230   7.3440  119.763   3.2667  126.086   2.9123 -6.323105 4.376381 
1 1 1   23    4    5 o  320.399   4.1212  1033.27   26.408  1030.45   37.228  1036.11   37.467  319.964   5.8175  320.834   5.8390 -0.8699646 8.242393 
1 1 1   23    4    6 o  206.685   2.6926  425.984   10.961  414.908   14.224  442.178   17.199  203.443   3.4957  209.927   4.0964 -6.483292 5.385177 
1 1 1   23    4    7 o  132.846   2.2097  176.572   5.8020  175.113   7.6270  178.577   8.9390  132.216   2.8843  133.477   3.3485 -1.261139 4.419465 
1 1 1   23    4    8 o  114.426   2.2904  131.057   5.2378  126.775   7.2422  135.754   7.5844  112.470   3.2196  116.382   3.2584 -3.912025 4.580701 
1 1 1   23    4    9 o  154.678   2.4366  239.725   7.5326  235.736   10.426  244.080   10.894  153.338   3.3998  156.017   3.4914 -2.679138 4.873231 
1 1 1   23    4   10 o  101.903   2.2557  103.611   4.5490  100.863   5.9779  107.392   7.0114  100.322   2.9794  103.484   3.3876 -3.162933 4.511403 
1 1 1   23    4   11 o  142.929   2.2480  205.583   6.3937  214.145   8.7310  195.682   9.3889  146.172   2.9866  139.687   3.3607 6.485123 4.495963 
1 1 1   23    4   12 f  186.537   2.9028  353.143   10.286  361.545   12.778  337.678   17.335  189.858   3.3651  183.216   4.7308 6.641983 5.805538 
1 1 1   23    4   13 o  251.583   3.1385  632.448   15.524  657.791   24.510  615.473   20.060  255.649   4.7937  247.516   4.0522 8.133087 6.276975 
1 1 1   23    4   14 o  202.012   3.5042   0.0000   0.0000  ?   ?   409.498   14.158  ?   ?   202.012   3.5042      ?      ? 
1 1 1   23    4   15 o  128.834   2.2359  166.372   5.7042  167.214   8.7100  165.741   7.5481  129.093   3.3736  128.576   2.9353 0.5171967 4.471773 
1 1 1   23    4   16 o   95.513   2.3144   91.080   4.3989   96.115   6.6253   87.110   5.8827   97.850   3.3854   93.177   3.1568 4.673424 4.628870 
1 1 1   23    4   17 o   83.903   2.3548   70.678   3.9508   70.886   5.5386   70.462   5.6374   84.032   3.2955   83.774   3.3646 0.2582855 4.709689 
1 1 1   23    4   18 o   54.258   3.2765   30.025   3.4988   32.079   4.6566   27.363   5.3021   56.459   4.1239   52.057   5.0926 4.402031 6.552960 
1 1 1   23    4   19 o   94.696   2.3104   89.886   4.3523   92.082   6.5346   88.135   5.8348   95.712   3.4137   93.679   3.1142 2.033348 4.620784 
1 1 1   23    4   20 o   56.296   3.3498   31.202   3.6733   28.639   4.6185   35.613   6.0601   53.279   4.3342   59.312   5.1087 -6.032303 6.699584 
1 1 1   23    4   21 o  118.836   2.7509  139.023   6.2007  132.263   7.5610  152.905   10.836  114.666   3.2970  123.005   4.4046 -8.339218 5.501890 
1 1 1   23    4   22 o   46.788   3.9289   21.325   3.5420   18.727   4.3594   26.371   6.0757   42.876   5.0838   50.700   5.9918 -7.824047 7.857896 
1 1 1   23    4   23 f   58.037   3.1981   34.774   3.5832   31.816   5.7409   36.662   4.5862   55.852   5.1394   60.221   3.8078 -4.368744 6.396283 
1 1 1   23    4   24 o  107.014   2.0754  114.694   4.4092  121.825   6.7305  109.334   5.8357  109.867   3.0630  104.161   2.8013 5.706497 4.150839 
1 1 1   23    4   25 o   58.733   2.4927   35.017   2.9260   34.407   4.1939   35.596   4.0843   58.215   3.6021   59.250   3.4467 -1.034531 4.985413 
1 1 1   23    4   26 o   59.086   2.4411   35.414   2.8702   30.763   3.9385   40.682   4.1915   54.923   3.5855   63.249   3.3135 -8.326435 4.882116 
1 1 1   23    4   27 o   69.625   2.4491   49.481   3.4081   47.127   4.7391   52.003   4.9048   67.901   3.4897   71.350   3.4372 -3.449036 4.898192 
1 1 1   23    4   28 o   44.802   3.3399   21.038   2.9886   21.542   4.1554   20.499   4.3015   45.421   4.5743   44.184   4.8677 1.236740 6.679735 
1 1 1   23    4   29 o   26.027   7.3489   6.6645   4.9933   5.7556   5.6394   9.9628   10.743   23.255   8.8136   28.798   11.762 -5.543774 14.69787 
1 1 1   23    4   30 o   38.159   7.3146   16.896   4.9467   14.150   5.5771   27.024   10.711   33.764   8.3052   42.554   12.043 -8.789490 14.62914 
1 1 1   23    4   31 o   32.588   7.9389   13.457   5.9074   8.8502   7.0149   24.690   10.954   26.085   9.8465   39.090   12.456 -13.00428 15.87789 
1 1 1   23    5    0 o  226.054   3.7487  509.671   16.851  549.199   25.347  478.365   22.557  233.845   5.4261  218.264   5.1739 0.000000 0.000000 
1 1 1   23    5    1 o  128.491   2.3543  165.442   6.0498  167.794   8.5612  163.095   8.5501  129.405   3.3079  127.577   3.3510 1.828117 4.708655 
1 1 1   23    5    2 o   51.788   3.4139   26.672   3.4883   28.500   5.4690   25.418   4.5292   53.255   5.1347   50.321   4.5003 2.933708 6.827736 
1 1 1   23    5    3 o   84.604   2.5943   71.674   4.3868   68.339   6.0927   75.263   6.3213   82.562   3.6898   86.646   3.6478 -4.083977 5.188536 
1 1 1   23    5    4 o  111.813   2.3481  125.198   5.2489  122.040   7.3004  128.579   7.5522  110.355   3.3077  113.271   3.3337 -2.915817 4.696186 
1 1 1   23    5    5 o  147.769   2.2634  217.244   6.5965  209.876   8.5761  227.918   10.322  144.744   2.9625  150.793   3.4227 -6.048904 4.526738 
1 1 1   23    5    6 o  117.149   2.1855  136.096   5.0519  129.395   6.5582  145.875   7.9227  113.654   2.8851  120.645   3.2835 -6.990227 4.370964 
1 1 1   23    5    7 o   72.782   2.4598   53.063   3.5790   51.075   4.9839   55.180   5.1428   71.375   3.4914   74.189   3.4660 -2.814209 4.919650 
1 1 1   23    5    8 o   49.008   3.3607   24.071   3.2877   22.090   4.5328   26.270   4.7757   46.882   4.8343   51.133   4.6698 -4.251904 6.721389 
1 1 1   23    5    9 o  135.747   2.0779  184.448   5.6381  178.423   7.8181  190.978   8.1385  133.441   2.9294  138.054   2.9476 -4.613403 4.155715 
1 1 1   23    5   10 o  131.912   2.2165  174.514   5.7862  174.973   7.6542  173.903   8.8391  132.138   2.8963  131.686   3.3561 0.4520416 4.433033 
1 1 1   23    5   11 o  108.550   2.3434  118.626   4.9998  120.772   6.5278  115.581   7.7765  109.772   2.9733  107.328   3.6228 2.443779 4.686717 
1 1 1   23    5   12 o  160.947   2.3475  257.101   7.4355  274.616   11.763  245.444   9.5959  165.429   3.5551  156.465   3.0665 8.963943 4.694922 
1 1 1   23    5   13 f  154.848   2.3065  240.439   7.0778  240.913   10.765  240.078   9.3935  154.951   3.4737  154.744   3.0352 0.2070160 4.612936 
1 1 1   23    5   14 o  106.075   2.4463  112.341   5.0312  115.162   8.2374  110.663   6.3542  107.089   3.8461  105.060   3.0241 2.028847 4.892555 
1 1 1   23    5   15 o   99.460   2.3224   98.873   4.5773   96.574   6.0444  101.965   7.0086   98.129   3.0798  100.790   3.4768 -2.661278 4.644734 
1 1 1   23    5   16 o   88.544   2.5750   78.718   4.5579   77.413   6.3306   80.123   6.5676   87.787   3.6057   89.302   3.6772 -1.515434 5.150021 
1 1 1   23    5   17 o  148.825   2.1592  222.015   6.4237  215.233   8.9215  229.318   9.2569  146.468   3.0455  151.182   3.0615 -4.713898 4.318326 
1 1 1   23    5   18 o   69.991   2.5727   49.327   3.5889   54.297   5.0941   44.429   5.0570   73.514   3.4647   66.467   3.8042 7.047295 5.145479 
1 1 1   23    5   19 o   85.331   2.3774   73.461   4.0377   69.774   5.9164   76.676   5.5242   83.294   3.5515   87.368   3.1615 -4.073975 4.754800 
1 1 1   23    5   20 o   41.006   4.3396   16.899   3.4722   16.141   4.4058   18.141   5.6410   39.878   5.5240   42.133   6.6943 -2.254070 8.679165 
1 1 1   23    5   21 o   46.270   3.4682   21.762   3.1961   22.482   4.3721   20.936   4.6841   47.127   4.6386   45.413   5.1572 1.714077 6.936399 
1 1 1   23    5   22 o   43.096   4.7931   22.593   3.4638   28.203   4.2984   12.205   5.8497   52.787   4.0715   33.406   8.6787 19.38117 9.586246 
1 1 1   23    5   23 f   77.211   2.5962   60.807   3.9090   57.557   6.1690   62.988   5.0529   75.373   4.0923   79.049   3.1961 -3.676064 5.192496 
1 1 1   23    5   24 o   74.405   2.1837   55.933   3.2471   57.059   4.5351   54.749   4.6514   75.190   3.0157   73.620   3.1591 1.570419 4.367424 
1 1 1   23    5   25 o   27.395   4.8613   8.2427   2.6616   7.9629   3.7794   8.5180   3.7491   26.918   6.9677   27.871   6.7808 -0.9527378 9.722558 
1 1 1   23    5   26 o   58.635   2.9012   35.477   3.2629   34.618   5.4019   35.971   4.0941   57.849   4.6690   59.421   3.4450 -1.572365 5.802411 
1 1 1   23    5   27 o   30.254   5.8226   10.267   3.4309   11.973   6.1294   9.4894   4.1404   31.621   9.1629   28.887   7.1869 2.733963 11.64514 
1 1 1   23    5   28 o   50.153   4.0331   27.539   3.9225   23.768   6.0438   30.283   5.1558   46.631   6.4804   53.675   4.8028 -7.044430 8.066121 
1 1 1   23    5   29 o   64.180   5.0958   43.881   6.5409   43.881   6.5409  ?   ?    64.180   5.0958  ?   ?       ?      ? 
1 1 1   23    5   30 o   64.193   5.0027   44.348   6.4228   44.348   6.4228  ?   ?    64.193   5.0027  ?   ?       ?      ? 
1 1 1   23    5   31 o   34.513   7.9835   17.345   5.9917   16.236   7.0533   20.220   11.357   34.421   9.7828   34.604   12.619 -0.1826401 15.96709 
1 1 1   23    5   32 o   24.036   7.1193   7.2024   5.5962   8.2874   6.4074   3.7127   11.491   24.813   9.3974   23.258   10.697 1.554924 14.23869 
1 1 1   23    6    0 o  232.065   4.7513  533.495   20.329  520.021   24.309  564.836   37.076  227.544   5.3482  236.586   7.8546 0.000000 0.000000 
1 1 1   23    6    1 o  343.498   4.4050  1184.74   30.189  1242.59   44.610  1135.87   41.006  351.159   6.3517  335.838   6.1050 15.32147 8.809963 
1 1 1   23    6    2 o   51.750   3.4606   26.351   3.5435   31.088   5.5154   23.022   4.6241   55.625   4.9577   47.874   4.8294 7.751015 6.921099 
1 1 1   23    6    3 o  278.341   4.0677  781.134   22.233  787.158   28.892  772.387   34.815  279.834   5.1623  276.849   6.2877 2.985382 8.135337 
1 1 1   23    6    4 o  196.028   2.9491  385.927   10.930  386.582   13.432  384.642   18.806  196.386   3.4198  195.669   4.8056 0.7170715 5.898198 
1 1 1   23    6    5 o  144.064   2.2802  208.187   6.4921  209.299   8.5612  206.683   9.9590  144.541   2.9615  143.586   3.4679 0.9545288 4.560395 
1 1 1   23    6    6 o  166.371   2.2081  277.030   7.3424  286.835   10.619  268.049   10.163  169.187   3.1382  163.556   3.1070 5.630920 4.416119 
1 1 1   23    6    7 o  105.984   2.0888  112.512   4.4270  111.122   6.1981  113.961   6.3252  105.316   2.9426  106.652   2.9653 -1.335304 4.177579 
1 1 1   23    6    8 o  108.343   2.1006  117.684   4.5478  123.442   6.4344  111.936   6.4287  110.998   2.8984  105.689   3.0413 5.309753 4.201251 
1 1 1   23    6    9 o  109.383   2.0702  119.876   4.5281  118.787   6.3331  121.015   6.4768  108.876   2.9084  109.889   2.9469 -1.013084 4.140442 
1 1 1   23    6   10 o   96.118   2.2664   92.932   4.3384   96.716   5.9467   88.625   6.3435   98.230   3.0269   94.006   3.3740 4.224579 4.532754 
1 1 1   23    6   11 o   52.595   3.6525   28.881   3.6560   31.944   4.6719   24.041   5.8725   56.392   4.1423   48.799   6.0170 7.592789 7.305021 
1 1 1   23    6   12 o  159.595   2.3281  254.708   7.3613  261.000   11.267  250.022   9.7236  161.279   3.4930  157.911   3.0788 3.368210 4.656198 
1 1 1   23    6   13 o  182.975   2.5101  335.648   9.0826  338.199   13.951  333.772   11.966  183.530   3.8007  182.419   3.2798 1.110916 5.020213 
1 1 1   23    6   14 o  137.644   2.3484  190.590   6.3349  187.386   9.9668  192.761   8.2056  136.626   3.6475  138.663   2.9589 -2.036804 4.696708 
1 1 1   23    6   15 o   43.908   3.9533   19.531   3.4584   17.690   4.9127   21.339   4.8694   41.829   5.8724   45.988   5.2942 -4.158951 7.906558 
1 1 1   23    6   16 o  142.501   2.2720  201.234   6.3612  217.171   10.137  190.880   8.1703  147.057   3.4464  137.945   2.9615 9.112961 4.544031 
1 1 1   23    6   17 o   82.961   2.4817   69.152   4.1025   68.846   6.0612   69.410   5.5731   82.776   3.6612   83.146   3.3514 -0.3700943 4.963468 
1 1 1   23    6   18 o  164.736   2.3996  273.470   7.8502  265.457   11.725  279.980   10.569  162.492   3.6079  166.980   3.1646 -4.488831 4.799104 
1 1 1   23    6   19 o   87.487   2.2426   76.960   3.9180   81.967   5.5473   71.977   5.5344   90.341   3.0702   84.633   3.2697 5.708351 4.485168 
1 1 1   23    6   20 o   55.777   3.5120   32.958   3.6548   36.338   4.5738   26.989   6.0787   60.058   3.8078   51.495   5.9023 8.563732 7.023982 
1 1 1   23    6   21 o   99.594   2.4911  100.011   4.7147  100.147   5.8260   99.753   8.0255   99.811   2.9185   99.377   4.0379 0.4343109 4.982212 
1 1 1   23    6   22 o   60.843   3.0981   37.363   3.5492   37.022   4.3342   38.056   6.1839   60.564   3.5782   61.122   5.0586 -0.5579987 6.196250 
1 1 1   23    6   23 o   24.642   5.8181   4.6390   3.4015   10.576   5.9275   1.7237   4.1535   31.070   9.0131   18.214   7.3596 12.85679 11.63614 
1 1 1   23    6   24 o   27.670   5.6288   8.3603   3.2347   8.3674   5.1731   8.3558   4.1449   27.706   8.5148   27.634   7.3642 0.7158852E-01 11.25762 
1 1 1   23    6   25 o   78.586   2.0980   62.511   3.2959   64.083   4.6323   60.900   4.6904   79.605   2.9095   77.568   3.0234 2.036896 4.196013 
1 1 1   23    6   26 o   54.582   2.7739   31.107   2.9557   23.989   4.2435   37.815   4.1192   48.231   4.3992   60.934   3.3801 -12.70313 5.547778 
1 1 1   23    6   27 o   38.204   3.9560   15.465   3.0210   14.872   4.1953   16.103   4.3539   37.441   5.6025   38.966   5.5867 -1.525055 7.911985 
1 1 1   23    6   28 o   70.567   2.7745   51.967   3.8139   53.461   4.9173   49.711   6.0422   72.150   3.4077   68.985   4.3794 3.165115 5.548986 
1 1 1   23    6   29 o   38.870   6.6774   20.923   5.0143   23.271   5.8170   14.132   9.8925   45.924   6.3333   31.816   11.757 14.10807 13.35475 
1 1 1   23    6   30 o   27.841   6.6032   10.633   5.6634   16.690   6.5289  -7.7759   11.382   35.830   9.0924   19.853   9.5779 15.97693 13.20630 
1 1 1   23    6   31 o   23.898   7.2468   3.3266   5.4474  -0.2699   6.2789   14.273   10.954   17.959   8.1356   29.838   11.995 -11.87918 14.49368 
1 1 1   23    6   32 o   32.265   7.1906   17.339   5.7823   20.201   6.7399   9.3617   11.255   38.811   8.8725   25.719   11.318 13.09155 14.38112 
1 1 1   23    7    0 o  106.061   3.8214  112.226   7.6541  118.300   13.211  109.156   9.3907  108.043   6.1557  104.078   4.5299 0.000000 0.000000 
1 1 1   23    7    1 o  192.128   2.5849  369.904   9.8174  368.708   12.927  371.532   15.090  191.800   3.3699  192.456   3.9204 -0.6562195 5.169750 
1 1 1   23    7    2 f  178.929   2.4948  321.350   8.8446  323.899   11.760  318.031   13.420  179.778   3.2707  178.079   3.7680 1.698563 4.989528 
1 1 1   23    7    3 o   91.824   2.4359   84.925   4.3917   86.739   5.7255   82.333   6.8447   93.043   3.0768   90.605   3.7772 2.438072 4.871760 
1 1 1   23    7    4 o  123.601   2.2337  153.027   5.4568  152.680   7.1836  153.502   8.3903  123.455   2.9094  123.748   3.3901 -0.2928619 4.467341 
1 1 1   23    7    5 o  109.905   2.2626  120.236   4.8903  116.764   6.3202  125.417   7.7197  107.960   2.9271  111.850   3.4509 -3.889809 4.525121 
1 1 1   23    7    6 o   51.741   3.5713   27.295   3.6032   28.840   4.6861   25.059   5.6357   53.593   4.3720   49.888   5.6483 3.704296 7.142688 
1 1 1   23    7    7 o  171.827   2.4371  296.946   8.3013  303.335   11.097  288.828   12.509  173.965   3.1894  169.689   3.6859 4.276443 4.874218 
1 1 1   23    7    8 o   95.325   2.1370   91.060   4.0729   94.354   5.7950   87.845   5.7254   97.031   2.9862   93.619   3.0578 3.411804 4.274045 
1 1 1   23    7    9 o   57.234   3.0231   33.210   3.4279   36.230   4.6890   29.744   5.0237   60.076   3.9026   54.392   4.6181 5.683968 6.046241 
1 1 1   23    7   10 o   67.874   2.8132   45.983   3.7647   44.690   4.8961   47.852   5.8885   66.735   3.6683   69.014   4.2661 -2.278748 5.626408 
1 1 1   23    7   11 o  137.305   2.3476  188.874   6.4417  199.443   9.2758  179.028   8.9527  141.015   3.2889  133.595   3.3507 7.419464 4.695130 
1 1 1   23    7   12 o  166.345   2.4077  278.612   7.9784  253.612   11.392  302.679   11.177  158.965   3.5832  173.724   3.2170 -14.75885 4.815388 
1 1 1   23    7   13 f   89.196   2.2564   79.795   4.0247   80.213   5.6515   79.364   5.7329   89.436   3.1596   88.956   3.2223 0.4798813 4.512896 
1 1 1   23    7   14 f  102.801   2.1346  105.978   4.3884  106.671   6.1817  105.275   6.2307  103.142   2.9967  102.461   3.0405 0.6809769 4.269100 
1 1 1   23    7   15 o   64.435   3.2948   40.944   4.0734   44.901   6.9375   38.862   5.0322   66.703   5.2003   62.167   4.0473 4.535812 6.589650 
1 1 1   23    7   16 o  105.944   2.1547  112.495   4.5632  116.407   6.5845  108.880   6.3296  107.714   3.0565  104.175   3.0380 3.538399 4.309459 
1 1 1   23    7   17 o  125.637   2.2533  157.891   5.6139  162.577   8.5678  154.365   7.4314  127.238   3.3668  124.036   2.9957 3.201027 4.506621 
1 1 1   23    7   18 o   70.610   2.8292   49.895   3.9092   51.704   6.2564   48.737   5.0069   71.606   4.3686   69.615   3.5962 1.991806 5.658393 
1 1 1   23    7   19 o   42.028   4.1200   18.179   3.4131   20.912   4.7227   15.192   4.9383   45.444   5.1962   38.611   6.3950 6.833996 8.239907 
1 1 1   23    7   20 o   59.738   2.9729   35.522   3.4994   33.300   4.5179   38.854   5.5325   57.471   3.9306   62.005   4.4613 -4.534950 5.945833 
1 1 1   23    7   21 o  145.495   2.1297  211.735   6.1777  230.013   9.1880  196.655   8.3457  151.183   3.0387  139.806   2.9847 11.37646 4.259391 
1 1 1   23    7   22 o   60.782   3.3590   36.816   3.6342   35.956   4.2395   39.198   7.0569   59.688   3.5514   61.876   5.7025 -2.187408 6.717971 
1 1 1   23    7   23 o   45.313   3.7997   21.197   3.3261   20.588   5.4099   21.567   4.2173   44.627   6.0612   45.999   4.5841 -1.371853 7.599444 
1 1 1   23    7   24 o   63.630   2.5754   40.997   3.2412   40.546   4.2677   41.612   4.9823   63.282   3.3719   63.978   3.8937 -0.6956100 5.150850 
1 1 1   23    7   25 o   28.739   4.9916   9.1222   2.7952   8.9846   3.5655   9.3417   4.5024   28.633   6.3900   28.844   7.6701 -0.2104778 9.983105 
1 1 1   23    7   26 o   57.061   2.6376   33.384   3.0034   31.653   4.3113   35.016   4.1865   55.568   3.8793   58.554   3.5749 -2.985821 5.275280 
1 1 1   23    7   27 o   56.609   3.4008   33.369   3.8218   39.233   5.5822   28.195   5.2433   61.403   4.5455   51.814   5.0597 9.589622 6.801651 
1 1 1   23    7   28 o   56.935   3.1172   33.501   3.4763   31.893   4.4433   36.039   5.5817   55.415   4.0091   58.455   4.7743 -3.040035 6.234364 
1 1 1   23    7   29 o   43.623   6.7028   28.911   5.3605   33.434   6.1424   14.458   10.980   55.593   5.5244   31.654   12.214 23.93922 13.40567 
1 1 1   23    7   30 o   15.750   7.5455  -5.9451   6.7655  -5.9451   6.7655  ?   ?    15.750   7.5455  ?   ?       ?      ? 
1 1 1   23    7   31 o   20.396   6.6192   0.0788   5.5137  -1.9369   6.5225   5.1259   10.321   17.110   7.9424   23.681   10.591 -6.570972 13.23842 
1 1 1   23    7   32 o   16.705   5.7815  -6.1460   5.3532  -6.1638   6.1171  -6.0877   11.063   14.344   6.9397   19.066   9.2491 -4.722141 11.56307 
1 1 1   23    8    0 o   75.131   4.6153   57.976   6.5766   57.890   10.852   58.025   8.2680   74.809   7.3843   75.453   5.5385 0.000000 0.000000 
1 1 1   23    8    1 o  183.248   2.7243  336.803   9.9838  333.418   14.037  340.269   14.203  182.316   3.8497  184.179   3.8557 -1.862640 5.448536 
1 1 1   23    8    2 o  137.482   2.0688  189.222   5.6862  194.236   8.1785  184.531   7.9112  139.243   2.9368  135.722   2.9145 3.521210 4.137515 
1 1 1   23    8    3 o  112.062   2.0784  125.726   4.6566  122.451   6.4866  129.209   6.6888  110.557   2.9336  113.566   2.9449 -3.009048 4.156721 
1 1 1   23    8    4 o   75.353   2.4514   56.890   3.6932   55.350   5.1465   58.525   5.3029   74.302   3.4632   76.404   3.4703 -2.101212 4.902730 
1 1 1   23    8    5 o  102.357   2.1234  104.849   4.3444  100.813   6.0241  109.222   6.2710  100.307   3.0028  104.407   3.0031 -4.099564 4.246876 
1 1 1   23    8    6 o  191.171   2.3789  366.376   9.0949  368.929   12.953  363.893   12.774  191.826   3.3762  190.516   3.3524 1.310196 4.757821 
1 1 1   23    8    7 o   97.033   2.3576   94.506   4.4759   94.882   5.7671   93.937   7.0979   97.303   2.9634   96.763   3.6677 0.5403290 4.715281 
1 1 1   23    8    8 o   33.636   5.2315   12.756   3.4715   16.346   4.4436   7.1332   5.5612   40.276   5.5164   26.996   8.8905 13.27963 10.46291 
1 1 1   23    8    9 o  144.190   2.7713  209.162   7.7041  210.391   9.7001  207.061   12.679  144.841   3.3485  143.539   4.4167 1.302444 5.542555 
1 1 1   23    8   10 o  144.999   2.4404  211.058   7.0703  221.707   9.9983  200.406   9.9994  148.671   3.3626  141.326   3.5377 7.345078 4.880793 
1 1 1   23    8   11 o  128.083   2.2530  164.951   5.7226  168.023   7.6532  161.054   8.6186  129.465   2.9557  126.701   3.4012 2.763649 4.506009 
1 1 1   23    8   12 o   87.984   2.2812   77.588   4.0128   74.953   5.5996   80.370   5.7534   86.448   3.2387   89.520   3.2135 -3.071754 4.562419 
1 1 1   23    8   13 o   96.405   2.1994   93.177   4.2334  100.702   6.0565   85.988   5.9196  100.217   3.0217   92.592   3.1966 7.625290 4.398736 
1 1 1   23    8   14 o   94.867   2.2196   90.288   4.2105   92.439   5.9640   88.151   5.9452   95.997   3.1064   93.738   3.1712 2.258919 4.439167 
1 1 1   23    8   15 o   94.204   2.5514   86.861   4.6388   97.727   7.8280   80.981   5.7588   98.582   3.9703   89.826   3.2055 8.756126 5.102810 
1 1 1   23    8   16 o  121.071   2.0959  146.870   5.0721  152.575   7.3203  141.601   7.0343  123.329   2.9678  118.812   2.9603 4.517128 4.191763 
1 1 1   23    8   17 o   63.028   2.7953   39.974   3.5235   39.530   4.9781   40.419   4.9880   62.675   3.9713   63.380   3.9350 -0.7046967 5.590681 
1 1 1   23    8   18 o  105.590   2.3485  112.072   4.9564  117.252   7.0339  106.965   6.9851  108.024   3.2557  103.156   3.3857 4.867447 4.697086 
1 1 1   23    8   19 o  124.959   2.2227  157.401   5.5328  150.123   8.0782  163.832   7.5934  122.198   3.3054  127.720   2.9726 -5.522781 4.445482 
1 1 1   23    8   20 o  114.802   2.2225  133.081   5.0616  137.384   6.8071  127.759   7.5700  116.931   2.9107  112.672   3.3593 4.259544 4.444933 
1 1 1   23    8   21 o   49.052   3.1091   24.487   3.0364   22.014   4.3181   26.906   4.2705   46.555   4.6376   51.549   4.1422 -4.993706 6.218151 
1 1 1   23    8   22 o   46.622   3.3732   22.422   3.0996   25.140   4.2304   19.272   4.5544   49.798   4.2475   43.447   5.2414 6.351048 6.746395 
1 1 1   23    8   23 o   56.032   3.1525   32.238   3.4219   31.068   5.5191   32.969   4.3613   55.057   5.0122   57.007   3.8252 -1.949352 6.305098 
1 1 1   23    8   24 o   54.641   2.6477   30.352   2.8931   30.711   4.0763   29.987   4.1067   54.976   3.7074   54.307   3.7811 0.6696320 5.295368 
1 1 1   23    8   25 f   35.000   3.8966   13.091   2.6036   10.021   3.6408   16.304   3.7248   30.285   6.2245   39.715   4.6894 -9.430367 7.793286 
1 1 1   23    8   26 o   30.571   4.7980   10.439   2.8700   12.523   4.1285   8.4891   3.9924   33.747   6.3501   27.395   7.1943 6.352045 9.595903 
1 1 1   23    8   27 o   62.158   2.8752   39.720   3.5431   38.320   4.6776   41.605   5.4271   60.992   3.8346   63.323   4.2852 -2.331005 5.750391 
1 1 1   23    8   28 o   42.537   4.2220   19.672   3.5917   19.507   5.0580   19.841   5.1012   42.357   5.9707   42.717   5.9710 -0.3603134 8.444071 
1 1 1   23    8   29 o   36.992   7.4641   19.123   5.7015   19.830   6.8742   17.566   10.206   39.811   8.8643   34.173   12.012 5.637688 14.92828 
1 1 1   23    8   30 o   32.796   7.3309   15.548   5.4940   17.349   7.1556   12.962   8.5752   35.760   9.7424   29.833   10.957 5.927088 14.66187 
1 1 1   23    8   31 f   20.423   6.5211   1.9059   5.5595   4.0977   6.4394  -4.5108   11.018   20.934   8.8706   19.911   9.5610 1.023052 13.04224 
1 1 1   23    8   32 o   20.136   6.4427   2.8813   5.2530   3.7453   6.0487   0.2300   10.596   19.790   8.4981   20.482   9.6859 -0.6921730 12.88548 
1 1 1   23    9    0 o  302.353   4.8130  917.584   29.008  884.763   39.482  956.083   42.761  296.525   6.6649  308.182   6.9454 0.000000 0.000000 
1 1 1   23    9    1 f  154.033   2.3668  239.173   7.2223  226.939   10.829  248.973   9.6928  150.437   3.5992  157.630   3.0745 -7.192932 4.733637 
1 1 1   23    9    2 o  134.977   2.3224  183.779   6.1822  175.072   9.4445  190.306   8.1776  132.133   3.5739  137.821   2.9668 -5.687881 4.644802 
1 1 1   23    9    3 o   71.524   2.5471   51.111   3.6368   47.794   4.9704   54.933   5.3353   69.035   3.5999   74.012   3.6044 -4.976692 5.094194 
1 1 1   23    9    4 o  181.640   2.3147  330.728   8.4089  331.234   11.900  330.224   11.884  181.779   3.2733  181.502   3.2737 0.2771454 4.629441 
1 1 1   23    9    5 o  188.533   2.3626  356.333   8.9079  352.646   12.503  360.135   12.695  187.543   3.3334  189.522   3.3491 -1.978561 4.725250 
1 1 1   23    9    6 f  162.811   2.1975  265.121   7.1462  254.410   9.8074  277.245   10.434  159.316   3.0780  166.305   3.1371 -6.988770 4.394917 
1 1 1   23    9    7 o   19.163   5.4802   1.5287   3.2990   2.7314   4.4706   0.0907   4.8883   20.207   7.7948   18.120   7.7054 2.087246 10.96041 
1 1 1   23    9    8 o  157.958   2.5099  250.363   7.9267  257.192   11.204  243.520   11.216  160.122   3.4987  155.794   3.5995 4.328049 5.019736 
1 1 1   23    9    9 o  131.706   2.7686  174.547   6.9538  175.416   8.6334  172.943   11.733  132.256   3.2639  131.156   4.4730 1.099350 5.537179 
1 1 1   23    9   10 f  108.943   2.3290  119.682   4.9858  122.658   6.5184  115.488   7.7399  110.616   2.9464  107.269   3.6077 3.346794 4.657981 
1 1 1   23    9   11 o   27.168   5.4828   7.1325   3.3369   3.3201   4.5107   11.741   4.9594   20.988   7.9026   33.348   7.6021 -12.36025 10.96553 
1 1 1   23    9   12 f  127.393   2.1119  162.703   5.3808  162.472   7.6023  162.934   7.6170  127.302   2.9859  127.483   2.9875 -0.1806793 4.223831 
1 1 1   23    9   13 o  220.242   2.8445  486.655   12.375  492.736   19.111  482.265   16.239  221.342   4.3171  219.142   3.7051 2.199570 5.689030 
1 1 1   23    9   14 o  115.747   2.1237  134.148   4.9119  141.297   7.1196  127.655   6.7853  118.685   2.9994  112.809   3.0074 5.875702 4.247438 
1 1 1   23    9   15 o   74.441   3.0001   56.965   4.2554   51.592   7.0117   60.097   5.3542   71.524   4.9017   77.358   3.4607 -5.834351 6.000199 
1 1 1   23    9   16 o  151.223   2.1678  229.335   6.5543  223.098   9.1329  235.958   9.4117  149.105   3.0626  153.341   3.0689 -4.236176 4.335577 
1 1 1   23    9   17 o   83.596   2.3848   69.711   3.9517   66.594   5.2026   73.962   6.0753   81.425   3.1947   85.768   3.5417 -4.342934 4.769695 
1 1 1   23    9   18 o   46.429   3.7392   21.766   3.4579   24.679   5.0332   19.162   4.7588   49.383   5.0961   43.475   5.4731 5.907784 7.478307 
1 1 1   23    9   19 o   83.322   2.4934   69.617   4.1469   64.351   5.6795   75.630   6.0690   79.956   3.5517   86.689   3.5004 -6.732819 4.986721 
1 1 1   23    9   20 o   89.301   2.3758   80.002   4.1767   78.540   5.4238   82.133   6.5468   88.356   3.0693   90.247   3.6272 -1.891045 4.751516 
1 1 1   23    9   21 o   91.021   2.5437   84.387   4.5164   87.344   5.8397   79.984   7.1245   93.125   3.1354   88.916   4.0063 4.209557 5.087399 
1 1 1   23    9   22 o   61.508   2.5985   38.373   3.1867   41.095   4.4572   35.528   4.5577   63.778   3.4943   59.237   3.8470 4.541096 5.197064 
1 1 1   23    9   23 o   87.585   2.4401   77.953   4.2245   75.671   6.4328   79.683   5.6017   86.365   3.7242   88.805   3.1539 -2.439445 4.880239 
1 1 1   23    9   24 f   22.496   5.2417   5.2706   2.7373   5.9529   3.9608   4.6469   3.7872   23.563   7.4883   21.429   7.3367 2.134180 10.48336 
1 1 1   23    9   25 o   48.502   2.9042   24.082   2.8122   25.490   4.1295   22.864   3.8404   49.808   4.1454   47.196   4.0686 2.612278 5.808452 
1 1 1   23    9   26 o   47.455   3.4771   23.238   3.2420   25.286   5.1669   21.908   4.1636   48.998   5.2726   45.911   4.5344 3.086285 6.954220 
1 1 1   23    9   27 o   49.845   3.2942   25.472   3.2440   22.365   4.2077   30.025   5.0938   46.234   4.5504   53.456   4.7645 -7.221668 6.588316 
1 1 1   23    9   28 o   50.610   3.7056   27.387   3.7419   29.726   5.3353   25.123   5.2495   52.856   5.0470   48.364   5.4271 4.491520 7.411197 
1 1 1   23    9   29 o   37.230   7.8107   17.846   5.7983   14.298   6.8678   26.653   10.820   32.625   9.7681   41.835   12.191 -9.210129 15.62133 
1 1 1   23    9   30 o   24.494   7.2724   6.1492   5.4887   5.0895   6.4138   9.0484   10.609   22.298   9.0945   26.691   11.351 -4.393126 14.54475 
1 1 1   23    9   31 o   26.701   9.4104   9.9628   6.2680   9.9628   6.2680  ?   ?    26.701   9.4104  ?   ?       ?      ? 
1 1 1   23   10    0 o  179.403   3.3022  323.007   11.823  339.353   16.990  307.656   16.464  183.817   4.6279  174.990   4.7119 0.000000 0.000000 
1 1 1   23   10    1 o  118.805   2.0984  141.397   4.9854  138.631   6.9896  144.263   7.1128  117.622   2.9712  119.988   2.9640 -2.366089 4.196786 
1 1 1   23   10    2 o  103.867   2.4141  108.269   4.8774  107.782   7.8636  108.573   6.2180  103.644   3.7936  104.090   2.9868 -0.4461441 4.828279 
1 1 1   23   10    3 o  186.358   2.5660  348.645   9.4412  346.753   14.544  350.023   12.412  185.873   3.9123  186.843   3.3215 -0.9696350 5.132071 
1 1 1   23   10    4 o   67.270   2.6865   45.453   3.6103   46.426   5.0214   44.411   5.1943   68.023   3.6910   66.517   3.9045 1.506081 5.372965 
1 1 1   23   10    5 o   99.692   2.1468   99.461   4.2769   95.575   5.9076  103.741   6.1998   97.650   3.0249  101.735   3.0470 -4.084618 4.293510 
1 1 1   23   10    6 o  134.087   2.0663  178.933   5.5163  167.676   7.3856  193.136   8.2960  129.357   2.8547  138.817   2.9881 -9.460129 4.132595 
1 1 1   23   10    7 o   83.217   2.6734   69.033   4.3971   66.581   5.7475   72.494   6.8281   81.467   3.5275   84.967   4.0181 -3.500168 5.346812 
1 1 1   23   10    8 o   97.845   2.4803   95.077   4.8080   89.402   6.3073  102.950   7.4284   94.410   3.3404  101.280   3.6672 -6.869926 4.960523 
1 1 1   23   10    9 o   50.448   3.4229   25.756   3.4242   26.854   4.6140   24.409   5.1089   51.677   4.4643   49.220   5.1899 2.456856 6.845834 
1 1 1   23   10   10 o  200.221   2.4635  402.254   9.8647  403.144   13.932  401.359   13.970  200.445   3.4752  199.997   3.4925 0.4476624 4.926946 
1 1 1   23   10   11 o   75.946   2.9920   57.848   4.2560   57.620   5.1754   58.324   7.4802   75.783   3.4146   76.109   4.9141 -0.3266754 5.983981 
1 1 1   23   10   12 o   38.998   4.7185   15.102   3.5438   12.297   4.5568   19.394   5.6372   34.231   6.8980   43.766   6.4402 -9.535294 9.437079 
1 1 1   23   10   13 o  139.770   2.1434  195.962   5.9915  197.582   8.4696  194.338   8.4769  140.351   3.0173  139.190   3.0451 1.160889 4.286774 
1 1 1   23   10   14 o  109.922   2.1703  120.926   4.7639  130.558   6.9208  112.254   6.5673  114.075   3.0335  105.769   3.1046 8.306519 4.340529 
1 1 1   23   10   15 o   61.734   3.4526   37.192   4.0860   42.751   7.0321   34.358   5.0205   65.046   5.4055   58.423   4.2966 6.622585 6.905102 
1 1 1   23   10   16 o   54.912   3.2200   30.906   3.4665   37.089   4.8371   24.378   4.9705   60.705   3.9841   49.118   5.0597 11.58634 6.439986 
1 1 1   23   10   17 o  116.591   2.5997  137.313   6.0122  158.863   8.5579  116.311   8.4483  125.711   3.4038  107.471   3.9305 18.23925 5.199476 
1 1 1   23   10   18 o   96.778   2.1933   94.102   4.2448   94.127   5.9591   94.076   6.0478   96.795   3.0782   96.762   3.1251 0.3299713E-01 4.386559 
1 1 1   23   10   19 f   76.548   2.4520   59.097   3.7317   67.359   5.3327   51.168   5.2237   81.831   3.2584   71.265   3.6650 10.56549 4.903998 
1 1 1   23   10   20 o   20.368   5.5160   2.4209   3.3082  -0.3567   4.5564   5.5175   4.8109   16.873   7.3124   23.863   8.2602 -6.989727 11.03190 
1 1 1   23   10   21 o   89.412   2.5342   79.601   4.4622   74.771   5.7541   86.888   7.0673   86.112   3.3411   92.712   3.8114 -6.600014 5.068484 
1 1 1   23   10   22 o   73.245   2.3032   54.092   3.3698   52.297   4.6269   56.121   4.9176   71.962   3.2148   74.528   3.2992 -2.565323 4.606498 
1 1 1   23   10   23 o   75.461   2.9905   54.762   4.0009   65.423   8.0160   51.225   4.6171   79.768   5.0246   71.154   3.2444 8.613441 5.981039 
1 1 1   23   10   24 f   28.457   4.7022   8.9315   2.6306   9.1224   3.7051   8.7374   3.7356   28.791   6.5760   28.122   6.7231 0.6690254 9.404437 
1 1 1   23   10   25 f   21.145   5.1991   4.5902   2.7273   5.5090   3.6185   3.3820   4.1496   22.505   7.1579   19.785   7.5422 2.720493 10.39812 
1 1 1   23   10   26 o   21.982   4.4809   3.7350   2.8047   10.736   3.9533  -3.3601   3.9797   30.979   6.5791   12.985   6.0852 17.99413 8.961855 
1 1 1   23   10   27 o   21.190   5.2224   4.6787   2.9708   7.1798   3.8558   1.0247   4.6604   24.885   7.2857   17.495   7.4841 7.390043 10.44483 
1 1 1   23   10   28 o   56.216   3.2817   33.146   3.6605   31.494   4.8359   35.363   5.6016   54.729   4.4180   57.703   4.8538 -2.973289 6.563435 
1 1 1   23   10   29 o   22.589   6.9700   1.6566   5.3641  -1.7668   6.2904   10.781   10.270   17.226   7.9192   27.952   11.472 -10.72654 13.94010 
1 1 1   23   10   30 o   20.402   6.6182  -1.4302   5.3640  -4.7774   6.2814   7.5840   10.308   15.480   7.3813   25.325   10.987 -9.844634 13.23647 
1 1 1   23   10   31 o   35.952   9.2506   17.918   6.6888   17.918   6.6888  ?   ?    35.952   9.2506  ?   ?       ?      ? 
1 1 1   23   11    0 o   99.889   3.1537  101.011   6.2033  103.449   8.2442   97.830   9.4181  101.360   4.0812   98.418   4.8092 0.000000 0.000000 
1 1 1   23   11    1 o  132.666   2.1065  176.391   5.5889  176.226   7.8651  176.559   7.9433  132.605   2.9656  132.727   2.9923 -0.1225433 4.212961 
1 1 1   23   11    2 o  162.489   2.2159  264.676   7.2009  264.562   10.156  264.791   10.212  162.455   3.1258  162.523   3.1416 -0.6828308E-01 4.431716 
1 1 1   23   11    3 o  131.204   2.3296  173.880   6.0213  164.694   9.2173  180.719   7.9527  128.124   3.5970  134.283   2.9612 -6.159119 4.659102 
1 1 1   23   11    4 o   53.373   3.0586   27.883   3.2199   22.795   4.2033   35.110   5.0092   47.627   4.4128   59.120   4.2365 -11.49281 6.117234 
1 1 1   23   11    5 o  179.866   2.6395  323.871   9.4762  312.675   12.922  336.900   13.939  176.523   3.6600  183.209   3.8041 -6.685638 5.278934 
1 1 1   23   11    6 o  109.219   2.4041  119.128   5.2347  113.469   7.0690  125.998   7.7893  106.367   3.3229  112.070   3.4752 -5.703400 4.808190 
1 1 1   23   11    7 o  172.080   2.4545  291.620   8.2187  274.845   10.351  320.237   13.520  165.562   3.1260  178.599   3.7849 -13.03752 4.908903 
1 1 1   23   11    8 o   98.980   2.1540   98.249   4.2613   98.884   5.9293   97.571   6.1282   99.316   2.9851   98.644   3.1062 0.6722107 4.308061 
1 1 1   23   11    9 o  147.472   2.1332  217.860   6.2885  212.875   8.7212  223.258   9.0760  145.720   2.9925  149.225   3.0410 -3.505386 4.266472 
1 1 1   23   11   10 o   80.691   2.3527   65.246   3.7854   64.444   5.1424   66.194   5.5928   80.160   3.2076   81.223   3.4428 -1.063354 4.705497 
1 1 1   23   11   11 o  159.828   2.3965  257.438   7.5920  265.486   10.175  247.329   11.403  162.699   3.1269  156.957   3.6326 5.742233 4.793046 
1 1 1   23   11   12 o   98.580   2.3947   96.887   4.6372   94.179   5.9795  100.973   7.3453   96.895   3.0856  100.265   3.6629 -3.369987 4.789359 
1 1 1   23   11   13 o  153.790   2.3658  238.033   7.2306  242.994   9.7517  231.975   10.776  155.612   3.1333  151.969   3.5455 3.643127 4.731656 
1 1 1   23   11   14 o  101.634   2.3520  101.817   4.6957   94.398   6.0102  113.441   7.5230   96.994   3.0982  106.273   3.5395 -9.279404 4.703910 
1 1 1   23   11   15 o  152.211   2.5945  232.236   7.8602  239.319   11.780  226.552   10.553  154.264   3.8181  150.158   3.5139 4.106445 5.189023 
1 1 1   23   11   16 o  160.153   2.3847  256.774   7.5549  251.155   9.9258  264.513   11.648  158.133   3.1384  162.174   3.5913 -4.041168 4.769405 
1 1 1   23   11   17 o  124.179   2.4681  157.098   5.9404  146.402   9.4871  163.996   7.6187  120.562   3.9345  127.796   2.9808 -7.234352 4.936186 
1 1 1   23   11   18 o   67.763   2.7053   46.431   3.6280   55.043   5.1986   38.254   5.0656   73.951   3.5149   61.576   4.1133 12.37513 5.410571 
1 1 1   23   11   19 f   53.979   3.0190   29.558   3.2500   30.897   4.5012   28.100   4.6976   55.288   4.0707   52.670   4.4595 2.617977 6.037982 
1 1 1   23   11   20 o   40.659   4.2786   17.525   3.3157   19.788   4.4735   14.766   4.9391   44.073   5.0751   37.246   6.8898 6.826782 8.557239 
1 1 1   23   11   21 o   59.884   3.2339   36.690   3.7927   37.576   4.9267   35.401   5.9424   60.888   4.0457   58.881   5.0462 2.006855 6.467710 
1 1 1   23   11   22 o   74.647   2.2709   56.475   3.3767   62.059   4.7658   50.845   4.7851   78.404   3.0392   70.890   3.3750 7.514320 4.541789 
1 1 1   23   11   23 o   50.734   3.3031   26.623   3.2301   25.715   5.2727   27.168   4.0867   49.847   5.2889   51.621   3.9584 -1.773876 6.606107 
1 1 1   23   11   24 o   58.005   2.6885   35.113   3.0459   41.982   4.2076   27.551   4.4148   64.255   3.2741   51.755   4.2651 12.49999 5.376937 
1 1 1   23   11   25 o   60.311   2.6323   38.325   3.0722   42.889   4.0396   32.063   4.7315   64.914   3.1115   55.707   4.2468 9.206291 5.264637 
1 1 1   23   11   26 o   29.625   5.5449   10.888   3.2650   12.131   3.8530   7.7206   6.1491   33.175   6.0297   26.074   9.3074 7.100420 11.08987 
1 1 1   23   11   27 o   26.011   5.0616   8.3692   2.9780   11.334   3.7872   3.5657   4.8204   31.792   6.1767   20.231   8.0205 11.56077 10.12324 
1 1 1   23   11   28 o   38.619   6.7579   17.404   3.9943   16.635   4.3036   22.189   10.730   39.141   5.4976   38.097   12.347 1.043999 13.51582 
1 1 1   23   11   29 o   19.025   9.1255   0.0000   0.0000  ?   ?   -6.4010   9.9692  ?   ?    19.025   9.1255      ?      ? 
1 1 1   23   11   30 o   40.981   7.0950   24.532   5.6057   25.291   6.6312   22.631   10.494   45.885   7.2259   36.077   12.212 9.807835 14.19006 
1 1 1   23   11   31 o   21.438   6.2861   4.1801   5.3946   10.027   6.2865 -12.1498   10.506   26.010   9.3982   16.866   8.3508 9.143124 12.57226 
1 1 1   23   12    0 o  120.945   2.9073  145.604   6.8880  139.628   8.8551  154.760   10.961  117.878   3.7645  124.011   4.4315 0.000000 0.000000 
1 1 1   23   12    1 o  109.851   2.4206  120.778   5.3118  115.720   7.3001  126.469   7.7435  107.415   3.3981  112.288   3.4481 -4.872803 4.841105 
1 1 1   23   12    2 o  152.128   2.4730  232.152   7.5242  234.168   10.668  230.157   10.614  152.786   3.4912  151.470   3.5036 1.316055 4.946056 
1 1 1   23   12    3 o  125.556   2.8365  160.771   6.8954  147.758   10.997  169.203   8.8517  121.231   4.5355  129.881   3.4076 -8.650482 5.672937 
1 1 1   23   12    4 o   87.671   3.1865   79.344   5.3247   69.898   8.6931   85.015   6.7362   83.303   5.2178   92.039   3.6594 -8.736443 6.373092 
1 1 1   23   12    5 o  126.508   2.3937  160.376   6.0496  157.131   8.3278  164.001   8.8027  125.161   3.3268  127.855   3.4425 -2.693100 4.787309 
1 1 1   23   12    6 o  154.897   2.3616  239.653   7.2083  234.857   9.3767  246.584   11.271  153.049   3.0633  156.746   3.5952 -3.696869 4.723278 
1 1 1   23   12    7 o  137.425   2.1310  189.392   5.8553  193.928   8.2572  184.803   8.3043  139.086   2.9684  135.764   3.0583 3.322037 4.262007 
1 1 1   23   12    8 o  109.783   2.1288  120.311   4.6641  112.285   6.3539  129.687   6.8680  105.831   3.0019  113.735   3.0193 -7.904007 4.257655 
1 1 1   23   12    9 o   94.386   2.2267   88.582   4.1849   81.051   5.6098   98.033   6.2841   89.903   3.1199   98.869   3.1780 -8.965530 4.453483 
1 1 1   23   12   10 o   97.240   2.4298   95.543   4.6591   99.197   6.1663   90.682   7.1123   99.453   3.1001   95.026   3.7423 4.427513 4.859553 
1 1 1   23   12   11 o   74.543   2.8488   57.851   4.0777   73.284   5.6265   40.778   5.9180   85.454   3.2921   63.631   4.6502 21.82226 5.697612 
1 1 1   23   12   12 o   92.327   2.3008   85.757   4.2324   94.495   5.9939   77.068   5.9773   97.045   3.0882   87.608   3.4114 9.436653 4.601559 
1 1 1   23   12   13 o  117.639   2.2842  138.480   5.3268  135.848   7.0478  141.988   8.1351  116.366   3.0283  118.913   3.4206 -2.547424 4.568482 
1 1 1   23   12   14 o  100.953   2.5239  102.217   5.0837  112.612   7.3497   92.682   7.0392  105.878   3.4708   96.028   3.6652 9.849892 5.047785 
1 1 1   23   12   15 o   95.393   2.7692   90.800   5.1842   95.679   8.2539   87.621   6.6623   97.438   4.2355   93.349   3.5685 4.088913 5.538368 
1 1 1   23   12   16 o   41.451   3.8546   17.134   3.1602   15.622   4.1143   19.309   4.9355   39.278   5.2374   43.624   5.6569 -4.345608 7.709127 
1 1 1   23   12   17 o   78.130   2.5675   61.563   3.9918   60.270   5.9148   62.645   5.4096   77.347   3.8235   78.913   3.4276 -1.565865 5.134915 
1 1 1   23   12   18 o  143.145   2.2908  204.814   6.4623  213.847   10.131  198.617   8.3912  145.723   3.4761  140.567   2.9848 5.155853 4.581686 
1 1 1   23   12   19 o   74.669   2.4777   56.279   3.6942   52.248   5.1932   60.408   5.2561   71.941   3.6093   77.397   3.3955 -5.455475 4.955488 
1 1 1   23   12   20 o  104.525   2.7126  108.715   5.0944  106.532   5.9802  114.491   9.7267  102.887   2.9062  106.163   4.5810 -3.275764 5.425108 
1 1 1   23   12   21 o   17.370   5.0747   0.7995   2.9497   2.7111   4.1835  -1.0902   4.1595   19.367   7.5259   15.374   6.8097 3.992629 10.14943 
1 1 1   23   12   22 o   29.467   5.3281   8.3568   3.0991   5.4552   3.7705   14.399   5.4409   22.795   7.3124   36.139   7.7514 -13.34404 10.65626 
1 1 1   23   12   23 o   75.161   2.8141   57.650   4.2138   56.374   5.6873   59.202   6.2743   74.305   3.8270   76.018   4.1269 -1.713150 5.628239 
1 1 1   23   12   24 o   59.615   2.6820   37.299   3.1120   42.752   4.1759   30.488   4.6669   64.833   3.2205   54.397   4.2897 10.43657 5.364086 
1 1 1   23   12   25 f   41.584   3.7050   18.366   3.0422   19.432   4.0780   17.029   4.5682   43.153   4.7251   40.015   5.7081 3.137402 7.410092 
1 1 1   23   12   26 o   35.317   4.2243   13.507   2.8643   10.188   3.8477   17.634   4.2898   29.941   6.6029   40.694   5.2709 -10.75278 8.448700 
1 1 1   23   12   27 o   38.842   4.4610   16.876   3.2901   17.242   4.2462   16.326   5.2046   40.109   5.2933   37.575   7.1822 2.533390 8.922064 
1 1 1   23   12   28 o   44.791   6.4476   25.060   4.0996   24.916   4.4492   25.873   10.551   48.361   4.6000   41.221   12.047 7.140114 12.89529 
1 1 1   23   12   29 o   20.508   6.6050   0.6436   5.3764   0.2002   6.2757   1.8666   10.423   18.351   8.2317   22.666   10.332 -4.314888 13.21001 
1 1 1   23   12   30 o   35.555   7.7649   17.703   5.5816   14.624   6.5545   25.828   10.647   32.191   9.5230   38.919   12.267 -6.728325 15.52976 
1 1 1   23   13    0 o   85.250   3.6606   73.486   6.1821   68.231   8.4729   79.470   9.0403   81.958   5.2123   88.543   5.1412 0.000000 0.000000 
1 1 1   23   13    1 o  106.783   2.4786  114.388   5.2928  112.991   7.4114  115.842   7.5612  106.119   3.4920  107.447   3.5186 -1.327980 4.957291 
1 1 1   23   13    2 o   46.725   4.1566   22.110   3.8717   23.739   5.4161   20.407   5.5366   48.513   5.5821   44.937   6.1604 3.576145 8.313256 
1 1 1   23   13    3 o  210.519   2.9464  445.266   12.404  449.479   17.719  441.216   17.369  211.490   4.1890  209.548   4.1445 1.942139 5.892805 
1 1 1   23   13    4 o  101.832   2.6900  104.957   5.4295   95.986   8.0113  112.578   7.3839   97.742   4.0982  105.922   3.4855 -8.180183 5.379992 
1 1 1   23   13    5 o   75.189   2.4880   56.187   3.7228   49.805   5.0028   64.107   5.5728   70.448   3.5507   79.931   3.4860 -9.482864 4.975949 
1 1 1   23   13    6 o   54.898   3.2643   30.133   3.5721   27.144   4.8527   33.668   5.2774   51.941   4.6714   57.856   4.5608 -5.914726 6.528622 
1 1 1   23   13    7 o   64.831   3.1447   40.750   3.9641   36.273   4.9536   48.724   6.6102   60.082   4.1224   69.581   4.7500 -9.498257 6.289405 
1 1 1   23   13    8 f   69.330   2.7130   47.905   3.7471   43.900   5.0404   52.853   5.6025   66.117   3.8117   72.542   3.8615 -6.425240 5.425905 
1 1 1   23   13    9 o   99.684   2.2044   99.367   4.3857   95.241   5.9720  104.197   6.4617   97.450   3.0641  101.918   3.1700 -4.468613 4.408849 
1 1 1   23   13   10 o   83.180   2.5353   69.478   4.2134   69.683   6.1030   69.292   5.8240   83.289   3.6637   83.071   3.5054 0.2181091 5.070606 
1 1 1   23   13   11 o   32.266   5.2899   11.064   3.3428   11.420   4.5303   10.638   4.9528   32.879   7.0914   31.654   7.8515 1.225733 10.57983 
1 1 1   23   13   12 f  113.505   2.3090  130.426   5.1721  137.260   6.8910  121.609   7.8270  116.979   2.9454  110.031   3.5567 6.948044 4.617970 
1 1 1   23   13   13 o   98.238   2.2089   96.776   4.3377   92.705   6.0428  101.103   6.2304   96.106   3.1438  100.369   3.1038 -4.263138 4.417815 
1 1 1   23   13   14 o  130.745   2.5495  172.318   6.3996  173.433   8.0143  170.355   10.631  131.433   3.0488  130.057   4.0872 1.376343 5.099020 
1 1 1   23   13   15 o   72.605   3.7999   49.946   5.1173   62.805   9.5748   44.804   6.0546   78.587   6.0918   66.623   4.5440 11.96472 7.599868 
1 1 1   23   13   16 o   20.887   5.6790   3.0751   3.3452   2.3861   4.6712   3.8005   4.7929   19.965   7.9017   21.808   8.1589 -1.842642 11.35802 
1 1 1   23   13   17 o  115.260   2.1113  133.501   4.8667  135.078   6.8997  131.939   6.8656  115.940   2.9756  114.581   2.9960 1.359161 4.222529 
1 1 1   23   13   18 o   72.815   2.5211   53.574   3.6620   49.059   5.1687   58.124   5.1891   69.704   3.7076   75.927   3.4172 -6.222542 5.042187 
1 1 1   23   13   19 f   90.442   2.4416   82.375   4.2402   82.024   5.2977   83.000   7.0731   90.283   2.9339   90.601   3.9035 -0.3171997 4.883115 
1 1 1   23   13   20 o   67.368   3.6239   50.776   4.0090   54.954   4.6411   38.496   7.9571   73.813   3.1438   60.922   6.5306 12.89148 7.247896 
1 1 1   23   13   21 o   24.652   5.1284   6.6195   2.8645   9.0107   3.7973   3.4621   4.3635   28.805   6.7100   20.499   7.7575 8.306231 10.25684 
1 1 1   23   13   22 o   31.568   4.9291   10.966   3.0256   10.610   4.4165   11.281   4.1534   30.983   7.2489   32.154   6.6810 -1.171164 9.858109 
1 1 1   23   13   23 o   50.513   3.3660   26.546   3.3703   25.383   5.0439   27.485   4.5300   49.377   5.1076   51.649   4.3854 -2.272465 6.731952 
1 1 1   23   13   24 o   44.970   3.2582   20.840   2.9099   19.637   3.8531   22.436   4.4393   43.538   4.4249   46.402   4.7836 -2.863270 6.516334 
1 1 1   23   13   25 o   35.323   4.5353   14.600   2.9874   18.409   3.9621   9.5804   4.5478   41.949   4.7224   28.696   7.7442 13.25367 9.070513 
1 1 1   23   13   26 o   52.188   3.1111   28.410   3.2404   26.236   4.4321   30.907   4.7497   50.036   4.4289   54.340   4.3703 -4.303738 6.222109 
1 1 1   23   13   27 o   54.589   3.2565   31.400   3.4769   30.832   4.4622   32.279   5.5472   54.270   4.1111   54.907   5.0514 -0.6364670 6.512923 
1 1 1   23   13   28 o   26.855   6.9970   8.0277   3.8650   7.2298   4.1700   12.892   10.295   24.322   7.6788   29.388   11.699 -5.066456 13.99404 
1 1 1   23   13   29 o   28.769   6.8272   12.721   5.4380   16.664   6.4074   2.5649   10.283   35.166   9.0573   22.373   10.218 12.79298 13.65436 
1 1 1   23   13   30 o   22.744   10.393   0.0000   0.0000  ?   ?    4.3240   10.653  ?   ?    22.744   10.393      ?      ? 
1 1 1   23   14    0 o  194.831   4.3047  380.818   15.463  377.853   18.573  387.514   27.913  193.895   4.7959  195.767   7.1498 0.000000 0.000000 
1 1 1   23   14    1 o  157.379   2.2117  248.169   6.9586  254.889   10.024  241.917   9.6676  159.432   3.1436  155.326   3.1120 4.105560 4.423481 
1 1 1   23   14    2 o  201.976   2.6896  409.033   10.745  413.389   16.500  405.826   14.160  202.850   4.0672  201.102   3.5205 1.747696 5.379182 
1 1 1   23   14    3 o  133.168   2.5070  178.134   6.6693  182.498   9.2865  173.485   9.5842  134.868   3.4428  131.469   3.6450 3.398666 5.013908 
1 1 1   23   14    4 o   85.438   2.7305   71.252   4.5694   63.877   5.7943   83.382   7.4310   79.775   3.6316   91.101   4.0785 -11.32545 5.460991 
1 1 1   23   14    5 o   61.379   4.0543   38.191   4.4530   37.649   8.4221   38.402   5.2463   60.946   6.9095   61.811   4.2439 -0.8647690 8.108691 
1 1 1   23   14    6 o   56.222   3.7230   33.214   4.0096   24.840   6.0595   39.737   5.3479   49.571   6.1119   62.872   4.2530 -13.30104 7.446043 
1 1 1   23   14    7 o   48.181   3.9524   23.724   3.7587   20.943   5.5626   26.061   5.0989   45.506   6.1119   50.856   5.0130 -5.349854 7.904805 
1 1 1   23   14    8 o   33.544   5.3515   11.897   3.5040   11.638   4.8838   12.173   5.0303   33.169   7.5321   33.920   7.6041 -0.7507896 10.70307 
1 1 1   23   14    9 o  126.700   2.2838  161.098   5.7419  161.176   8.6808  161.038   7.6560  126.699   3.4258  126.701   3.0213 -0.2601624E-02 4.567699 
1 1 1   23   14   10 o   95.683   2.3124   91.890   4.4248   93.406   6.2930   90.408   6.2228   96.464   3.2618   94.902   3.2786 1.562653 4.624784 
1 1 1   23   14   11 o   83.807   2.4249   70.217   4.0552   64.738   5.5345   76.568   5.9589   80.292   3.4465   87.323   3.4120 -7.031860 4.849727 
1 1 1   23   14   12 o   85.907   2.6903   74.383   4.6107   79.171   6.4556   69.397   6.5876   88.756   3.6367   83.058   3.9656 5.698273 5.380678 
1 1 1   23   14   13 o  127.990   2.3713  164.586   6.0694  163.629   8.5090  165.578   8.6600  127.615   3.3339  128.365   3.3732 -0.7507477 4.742680 
1 1 1   23   14   14 f  136.643   2.2106  185.714   6.0115  210.210   9.0243  166.171   8.0603  144.666   3.1190  128.620   3.1334 16.04622 4.421105 
1 1 1   23   14   15 f   66.670   3.7790   38.598   4.5365   61.355   9.2186   31.326   5.2112   77.667   5.9347   55.674   4.6801 21.99344 7.558012 
1 1 1   23   14   16 f   88.977   2.9039   74.708   4.9042   64.717   5.9146   96.692   8.7731   80.152   3.6896   97.802   4.4852 -17.64922 5.807737 
1 1 1   23   14   17 o   65.994   2.7020   44.146   3.5509   46.423   4.8866   41.598   5.1688   67.839   3.6016   64.148   4.0288 3.691772 5.403955 
1 1 1   23   14   18 o   26.623   5.3560   7.6341   2.9908   8.2951   4.0001   6.7962   4.5039   27.766   7.1592   25.480   7.9681 2.286036 10.71192 
1 1 1   23   14   19 f   57.022   2.8159   33.381   3.1639   38.498   4.3779   27.787   4.5777   61.735   3.5458   52.310   4.3755 9.424168 5.631819 
1 1 1   23   14   20 o   22.147   6.0216   3.9559   3.3771   4.2084   3.8500   3.1136   7.0325   20.973   7.3769   23.321   9.5194 -2.347931 12.04317 
1 1 1   23   14   21 o   41.613   3.4746   17.649   2.8746   16.450   3.8204   19.213   4.3643   40.031   4.7718   43.196   5.0518 -3.164982 6.949124 
1 1 1   23   14   22 o   34.463   4.3494   13.047   2.8107   14.051   3.5953   11.468   4.5074   36.837   4.8800   32.090   7.2010 4.747581 8.698745 
1 1 1   23   14   23 o   31.855   5.0152   11.373   3.1243   9.5609   4.3752   13.258   4.4629   29.045   7.4865   34.665   6.6755 -5.619976 10.03040 
1 1 1   23   14   24 o   20.632   5.1684   3.9024   2.7548   1.8359   3.6663   6.5817   4.1748   17.083   6.9097   24.181   7.6882 -7.098137 10.33690 
1 1 1   23   14   25 o   28.885   5.0105   9.7742   2.8891   11.114   3.9144   8.1707   4.2820   31.381   6.4581   26.388   7.6624 4.992498 10.02095 
1 1 1   23   14   26 o   49.255   3.2982   25.256   3.2262   22.418   4.2729   29.019   4.9203   46.098   4.6346   52.412   4.6939 -6.313843 6.596345 
1 1 1   23   14   27 o   29.286   4.8072   9.0363   3.1085   3.3137   4.0094   17.660   4.9219   18.818   7.3563   39.754   6.1905 -20.93569 9.614454 
1 1 1   23   14   28 o   22.799   6.4331   5.7281   3.8993   6.3722   4.2240   2.0149   10.142   23.000   7.7482   22.598   10.271 0.4023933 12.86614 
1 1 1   23   14   29 o   21.467   6.7409   2.7718   5.0260   1.2470   5.7865   7.4561   10.142   18.226   8.0576   24.708   10.809 -6.482075 13.48177 
1 1 1   23   15    0 o  238.035   5.7186  571.657   27.085  544.885   36.724  603.588   40.107  231.983   7.9356  244.087   8.2363 0.000000 0.000000 
1 1 1   23   15    1 o   85.989   3.2167   74.030   4.9635   75.177   9.4204   73.590   5.8398   86.336   5.4557   85.641   3.4094 0.6946411 6.433399 
1 1 1   23   15    2 o  116.772   2.2845  137.369   5.3027  130.429   7.8269  143.258   7.2095  114.011   3.4325  119.533   3.0157 -5.521812 4.569074 
1 1 1   23   15    3 o   82.199   2.7907   68.605   4.4843   64.159   7.0050   71.692   5.8371   79.874   4.3850   84.523   3.4529 -4.649109 5.581312 
1 1 1   23   15    4 o  120.333   2.3590  144.168   5.5949  151.658   8.7800  139.048   7.2599  122.914   3.5716  117.751   3.0827 5.163803 4.718000 
1 1 1   23   15    5 o   99.886   2.9495   95.072   5.2074  111.623   10.464   89.625   6.0036  105.249   4.9713   94.522   3.1757 10.72623 5.899081 
1 1 1   23   15    6 o   77.872   2.4801   60.891   3.8619   61.441   5.4286   60.328   5.4952   78.232   3.4696   77.513   3.5447 0.7186356 4.960142 
1 1 1   23   15    7 o  116.288   2.2922  135.628   5.2933  136.454   7.9855  134.980   7.0696  116.580   3.4249  115.997   3.0473 0.5830154 4.584325 
1 1 1   23   15    8 o  137.870   2.3033  190.711   6.3008  191.469   9.5375  190.125   8.3933  138.080   3.4536  137.659   3.0486 0.4214172 4.606644 
1 1 1   23   15    9 o   74.802   2.6657   56.269   3.9754   62.133   5.6773   50.627   5.5685   78.643   3.6095   70.960   3.9237 7.683716 5.331413 
1 1 1   23   15   10 o  132.161   2.2598  175.742   5.9531  169.006   8.6817  181.720   8.1787  129.742   3.3458  134.581   3.0386 -4.838760 4.519647 
1 1 1   23   15   11 f   53.222   3.4031   28.711   3.5892   29.647   4.8098   27.536   5.3916   54.241   4.4337   52.204   5.1640 2.037811 6.806243 
1 1 1   23   15   12 o   84.971   3.8230   78.809   5.1570   83.108   5.8443   63.690   10.960   90.959   3.2126   78.983   6.9384 11.97638 7.646086 
1 1 1   23   15   13 o   86.936   2.5956   75.465   4.3874   73.646   5.5544   78.484   7.1543   85.612   3.2439   88.261   4.0529 -2.648628 5.191291 
1 1 1   23   15   14 o   93.748   2.2746   88.244   4.2597   82.356   5.9325   94.510   6.1202   90.514   3.2771   96.982   3.1553 -6.467697 4.549228 
1 1 1   23   15   15 f   46.823   5.4066   22.200   4.2841   24.554   8.6361   21.431   4.9340   47.707   9.3855   45.939   5.3701 1.767658 10.81325 
1 1 1   23   15   16 o   60.622   2.9231   37.349   3.5243   41.047   4.9230   33.461   5.0474   63.759   3.8606   57.486   4.3902 6.273521 5.846189 
1 1 1   23   15   17 o   58.487   3.0816   34.259   3.5806   31.054   4.7414   38.511   5.4622   55.357   4.2826   61.617   4.4324 -6.260181 6.163296 
1 1 1   23   15   18 o   52.309   3.0767   28.012   3.1888   30.729   4.3783   24.942   4.6536   55.099   3.9732   49.520   4.6987 5.578358 6.153340 
1 1 1   23   15   19 o   52.119   3.4321   27.717   3.3603   27.587   4.1009   27.983   5.8623   52.134   3.9331   52.104   5.6256 0.2943420E-01 6.864145 
1 1 1   23   15   20 f   54.405   3.1105   30.499   3.2287   31.169   4.0332   29.302   5.3876   55.425   3.6384   53.385   5.0459 2.039463 6.220909 
1 1 1   23   15   21 o   21.860   5.1088   4.9636   2.7245   6.7690   3.5993   2.5409   4.1695   24.802   6.9690   18.918   7.4721 5.884356 10.21761 
1 1 1   23   15   22 o   55.183   2.7754   31.242   3.0120   31.401   3.9268   31.016   4.6944   55.479   3.5390   54.888   4.2764 0.5906448 5.550861 
1 1 1   23   15   23 o   21.913   6.0487   4.2653   3.6370   3.5136   6.7202   4.5768   4.3252   22.436   9.2564   21.390   7.7889 1.046360 12.09743 
1 1 1   23   15   24 o   71.789   2.3544   52.150   3.3349   49.220   4.3251   56.445   5.2372   69.436   3.1144   74.142   3.5319 -4.705719 4.708899 
1 1 1   23   15   25 o   62.207   2.7545   40.088   3.4246   41.718   4.9565   38.599   4.7371   63.408   3.9084   61.006   3.8825 2.401821 5.509017 
1 1 1   23   15   26 o   59.018   3.2852   38.119   3.7264   43.526   4.9096   30.771   5.7234   64.679   3.7954   53.358   5.3633 11.32103 6.570353 
1 1 1   23   15   27 o   32.052   5.1847   12.544   3.2310   13.353   4.2430   11.427   4.9847   33.929   6.4845   30.174   8.0917 3.755537 10.36934 
1 1 1   23   15   28 o   29.741   6.4506   12.862   4.0300   13.637   4.3937   8.7542   10.116   33.819   6.7347   25.662   11.004 8.157211 12.90114 
1 1 1   23   15   29 o   26.760   6.5512   10.970   5.2410   15.309   6.1011  -1.2450   10.238   33.271   8.9656   20.249   9.5545 13.02192 13.10235 
1 1 1   23   16    0 o  150.164   4.0830  218.404   10.389  210.546   11.800  245.489   21.908  144.738   4.0835  155.589   7.0717 0.000000 0.000000 
1 1 1   23   16    1 o  129.645   2.4687  168.687   6.3992  170.538   9.1828  166.939   8.9224  130.332   3.5229  128.958   3.4594 1.373642 4.937407 
1 1 1   23   16    2 o  106.302   2.2916  113.495   4.8508  112.164   7.1808  114.612   6.5789  105.710   3.3965  106.893   3.0773 -1.182953 4.583210 
1 1 1   23   16    3 o  112.408   2.3068  126.831   5.1395  126.581   7.8037  127.022   6.8300  112.284   3.4750  112.533   3.0347 -0.2486801 4.613533 
1 1 1   23   16    4 o   74.250   2.7848   55.366   4.1166   55.996   6.1362   54.851   5.5511   74.616   4.1119   73.884   3.7566 0.7317810 5.569515 
1 1 1   23   16    5 o   71.611   3.6899   50.388   4.6745   54.762   9.2195   48.874   5.4232   73.497   6.2720   69.726   3.8890 3.771538 7.379844 
1 1 1   23   16    6 o   74.234   3.3083   59.116   4.5143   45.267   7.5533   66.812   5.6306   66.903   5.6450   81.566   3.4516 -14.66349 6.616624 
1 1 1   23   16    7 o   38.242   4.7492   15.482   3.4728   18.533   4.7632   12.019   5.0740   42.816   5.5624   33.668   7.6994 9.148033 9.498462 
1 1 1   23   16    8 o  242.395   3.0615  592.867   14.759  577.115   21.897  605.982   19.980  239.344   4.5745  245.446   4.0702 -6.101501 6.123090 
1 1 1   23   16    9 o   92.677   2.5383   84.570   4.6055   78.418   5.8526   94.575   7.4634   88.373   3.3113   96.981   3.8479 -8.608292 5.076517 
1 1 1   23   16   10 o   55.976   3.1814   31.728   3.5451   33.545   4.8806   29.700   5.1578   57.706   4.2289   54.246   4.7540 3.460068 6.362716 
1 1 1   23   16   11 o  185.110   2.7317  344.630   10.106  352.576   14.636  337.391   13.970  187.132   3.9106  183.088   3.8152 4.043930 5.463358 
1 1 1   23   16   12 f   67.036   3.0920   45.994   4.0757   50.144   5.4564   40.756   6.1301   70.570   3.8660   63.501   4.8267 7.069145 6.184096 
1 1 1   23   16   13 o   46.887   3.6406   22.022   3.3828   18.256   4.5487   26.682   5.0601   42.426   5.3608   51.347   4.9274 -8.920494 7.281259 
1 1 1   23   16   14 o   44.930   3.8427   20.513   3.4523   20.664   4.8442   20.356   4.9212   45.107   5.3697   44.752   5.4983 0.3547516 7.685321 
1 1 1   23   16   15 o   78.592   2.3465   61.251   3.6593   52.953   4.8501   72.215   5.5753   72.504   3.3447   84.680   3.2920 -12.17612 4.693014 
1 1 1   23   16   16 o   57.308   3.1269   33.268   3.5590   38.794   5.1557   28.238   4.9191   61.894   4.1650   52.722   4.6652 9.171562 6.253847 
1 1 1   23   16   17 o   85.135   2.2953   73.328   3.8808   83.762   5.5134   63.081   5.4635   91.205   3.0225   79.065   3.4551 12.13994 4.590581 
1 1 1   23   16   18 o   48.133   3.4991   23.660   3.3214   23.446   4.3425   23.961   5.1557   47.960   4.5273   48.305   5.3366 -0.3453712 6.998241 
1 1 1   23   16   19 o   33.752   5.0263   12.338   3.1529   12.565   3.8406   11.868   5.5217   34.883   5.5050   32.622   8.4114 2.261044 10.05269 
1 1 1   23   16   20 o   49.468   3.2787   23.846   3.1462   19.981   3.9096   30.950   5.3000   44.137   4.4289   54.799   4.8358 -10.66255 6.557487 
1 1 1   23   16   21 o   31.374   4.8574   10.409   2.9060   8.5091   3.6648   13.628   4.7694   27.692   6.6836   35.056   7.0503 -7.364172 9.714788 
1 1 1   23   16   22 o   55.197   2.8159   31.363   3.0350   31.461   3.8998   31.212   4.8331   55.476   3.5148   54.918   4.4003 0.5577698 5.631759 
1 1 1   23   16   23 o   29.765   5.1913   10.239   3.1528   7.0921   4.4736   13.344   4.4439   24.959   7.9609   34.571   6.6651 -9.611977 10.38264 
1 1 1   23   16   24 o   23.845   5.9415   6.2510   3.4465   7.5073   5.6317   5.4988   4.3579   25.355   8.9216   22.335   7.8492 3.019705 11.88298 
1 1 1   23   16   25 o   33.293   4.6340   12.623   3.0097   8.1820   4.1563   17.519   4.3639   26.250   7.5255   40.335   5.4096 -14.08416 9.268061 
1 1 1   23   16   26 o   27.126   5.5513   8.9039   3.1520   7.7697   4.1149   10.514   4.9034   25.269   7.5600   28.983   8.1310 -3.713106 11.10256 
1 1 1   23   16   27 o   33.505   6.6701   13.159   4.3111   13.159   4.3111  ?   ?    33.505   6.6701  ?   ?       ?      ? 
1 1 1   23   16   28 o   35.200   6.8235   15.065   3.8643   13.888   4.1674   22.279   10.321   34.412   6.2888   35.988   12.112 -1.575230 13.64694 
1 1 1   23   17    0 f   49.616   8.8181   35.034   5.5838   37.708   6.1373   22.183   13.454   60.626   5.1324   38.606   16.873 0.000000 0.000000 
1 1 1   23   17    1 o   75.196   2.6690   56.760   4.0087   58.146   5.8470   55.531   5.5066   76.054   3.8440   74.338   3.7038 1.716393 5.337983 
1 1 1   23   17    2 o   44.545   3.8951   20.087   3.4585   18.104   4.8681   22.109   4.9143   42.300   5.7544   46.791   5.2513 -4.491505 7.790299 
1 1 1   23   17    3 o   43.196   3.9341   18.942   3.3839   20.507   4.7210   17.288   4.8529   45.066   5.2380   41.327   5.8714 3.739025 7.868228 
1 1 1   23   17    4 o   42.265   4.4009   18.055   3.6996   17.623   4.9526   18.600   5.5646   41.721   5.9355   42.809   6.4994 -1.087807 8.801800 
1 1 1   23   17    5 o   53.684   3.8250   27.874   4.0105   23.473   5.0519   35.374   6.5950   48.215   5.2390   59.152   5.5746 -10.93663 7.650048 
1 1 1   23   17    6 o   33.865   6.2571   12.377   4.1794   11.118   7.0834   13.049   5.1764   32.629   9.9507   35.101   7.5886 -2.472561 12.51412 
1 1 1   23   17    7 o   96.139   2.3214   92.773   4.4607   88.266   6.2499   97.454   6.3684   93.754   3.3331   98.525   3.2319 -4.771156 4.642743 
1 1 1   23   17    8 f   99.863   2.2558  100.013   4.5002   93.389   6.2549  107.121   6.4794   96.432   3.2432  103.293   3.1364 -6.860794 4.511682 
1 1 1   23   17    9 o  110.610   2.5593  122.939   5.4572  123.457   9.0154  122.640   6.8559  110.710   4.0716  110.510   3.1019 0.1995010 5.118597 
1 1 1   23   17   10 o  151.571   2.6086  231.334   7.8790  229.028   11.618  233.298   10.721  150.829   3.8514  152.313   3.5195 -1.483887 5.217270 
1 1 1   23   17   11 o   32.571   5.3343   11.179   3.4426   8.2709   4.6900   14.576   5.0693   27.976   7.9858   37.167   7.0743 -9.191555 10.66859 
1 1 1   23   17   12 o  115.253   2.4527  133.705   5.6494  135.197   7.8625  132.114   8.1227  115.934   3.3909  114.573   3.5447 1.360626 4.905483 
1 1 1   23   17   13 o   91.741   2.2426   84.494   4.1102   79.173   5.6954   90.278   5.9377   88.726   3.2095   94.757   3.1331 -6.031105 4.485258 
1 1 1   23   17   14 o   61.568   2.9447   38.360   3.6056   33.199   5.0182   43.868   5.1839   57.247   4.3829   65.889   3.9339 -8.641113 5.889388 
1 1 1   23   17   15 o   42.850   3.6335   18.334   3.0779   16.271   3.9992   21.332   4.8207   39.974   5.0022   45.725   5.2714 -5.750690 7.267045 
1 1 1   23   17   16 o   34.825   4.6769   12.876   3.1650   14.122   4.3202   11.433   4.6500   37.102   5.8221   32.548   7.3210 4.553959 9.353755 
1 1 1   23   17   17 o  117.620   2.0984  138.565   4.9180  155.960   7.2747  123.924   6.6743  124.387   2.9242  110.852   3.0105 13.53527 4.196895 
1 1 1   23   17   18 o  128.592   2.5731  167.616   6.1120  167.503   7.3537  167.868   10.992  128.867   2.8532  128.318   4.2829 0.5480957 5.146290 
1 1 1   23   17   19 o   66.519   2.9045   48.168   3.4730   71.454   4.9038   24.735   4.9193   84.080   2.9162   48.959   5.0239 35.12035 5.808948 
1 1 1   23   17   20 o   24.017   5.4166   5.7271   2.9001   3.9676   3.6337   8.8141   4.8132   20.138   7.1582   27.896   8.1314 -7.757656 10.83329 
1 1 1   23   17   21 o   28.716   4.7870   8.5987   2.7315   5.5319   3.4901   13.446   4.3880   22.478   7.0114   34.955   6.5193 -12.47754 9.573917 
1 1 1   23   17   22 o   55.026   2.7816   31.070   2.9929   30.599   3.8380   31.801   4.7808   54.661   3.5108   55.392   4.3155 -0.7310448 5.563193 
1 1 1   23   17   23 o   62.128   2.4323   38.633   2.9167   35.949   3.6222   43.584   4.9188   59.315   3.0533   64.940   3.7871 -5.624928 4.864691 
1 1 1   23   17   24 o   62.214   2.7659   39.042   3.3403   27.775   4.3737   54.813   5.1744   51.543   4.2428   72.884   3.5497 -21.34178 5.531854 
1 1 1   23   17   25 o   21.065   5.2676   4.6556   2.8168   2.8745   3.7524   6.9551   4.2636   18.057   7.1024   24.073   7.7813 -6.015535 10.53526 
1 1 1   23   17   26 o   26.483   5.6158   8.3592   3.2305   6.1411   4.2077   11.544   5.0418   22.679   7.7333   30.286   8.1452 -7.607306 11.23158 
1 1 1   23   17   27 o   26.524   6.2974   10.309   4.0681   11.654   4.4123   2.6883   10.506   30.658   7.2924   22.391   10.269 8.267159 12.59474 
1 1 1   23   17   28 o   38.909   5.8513   22.117   3.9662   24.286   4.5719   15.520   7.9741   46.922   4.8718   30.897   10.640 16.02489 11.70268 
1 1 1   23   18    0 o   60.660   4.4322   39.985   4.9354   44.818   6.2833   32.200   7.9744   66.300   4.7886   55.021   7.4596 0.000000 0.000000 
1 1 1   23   18    1 o   40.919   4.6607   16.730   3.7622   15.444   4.8643   18.645   5.9351   39.027   6.2319   42.811   6.9318 -3.783413 9.321304 
1 1 1   23   18    2 o  104.430   2.4468  109.883   5.0499  111.942   6.6843  107.144   7.7078  105.611   3.1646  103.250   3.7326 2.361176 4.893584 
1 1 1   23   18    3 o   46.827   3.8606   21.939   3.5949   20.037   4.7827   24.409   5.4505   44.526   5.3707   49.127   5.5473 -4.601055 7.721193 
1 1 1   23   18    4 o   91.076   2.4121   83.126   4.3559   81.907   5.7741   84.736   6.6358   90.327   3.1962   91.824   3.6133 -1.497330 4.824107 
1 1 1   23   18    5 o   53.798   3.3979   29.172   3.6518   28.493   5.0223   29.934   5.3193   53.143   4.7253   54.454   4.8842 -1.311398 6.795891 
1 1 1   23   18    6 f   74.931   3.2501   57.309   4.5880   54.618   7.8527   58.704   5.6533   73.463   5.3446   76.399   3.6999 -2.935478 6.500293 
1 1 1   23   18    7 o   55.522   3.2800   31.051   3.6379   29.665   4.9979   32.613   5.3052   54.211   4.6097   56.834   4.6673 -2.623566 6.559974 
1 1 1   23   18    8 f   51.627   3.5257   27.084   3.5901   27.793   4.7382   26.128   5.5010   52.476   4.5146   50.778   5.4167 1.698784 7.051435 
1 1 1   23   18    9 o   62.774   3.0835   39.692   3.8395   39.285   5.1013   40.224   5.8313   62.436   4.0852   63.111   4.6198 -0.6746597 6.167016 
1 1 1   23   18   10 o   37.788   4.6414   14.678   3.4258   13.219   4.6208   16.459   5.1048   35.406   6.7673   40.170   6.3539 -4.764671 9.282723 
1 1 1   23   18   11 o  143.440   2.3153  203.863   6.5288  223.063   10.407  191.401   8.3840  148.870   3.4952  138.010   3.0375 10.86043 4.630618 
1 1 1   23   18   12 o  133.502   2.4328  177.982   6.4683  197.954   9.6861  161.908   8.6899  140.202   3.4544  126.803   3.4266 13.39864 4.865574 
1 1 1   23   18   13 o   73.576   2.6820   55.320   3.8639   42.213   5.4320   68.745   5.4974   64.565   4.2066   82.587   3.3282 -18.02142 5.364017 
1 1 1   23   18   14 o   56.077   3.4053   31.688   3.7679   33.709   5.9000   30.296   4.8963   57.511   5.1295   54.644   4.4802 2.866657 6.810569 
1 1 1   23   18   15 o   78.397   3.3295   60.759   4.5453   66.167   9.1784   59.002   5.2319   80.329   5.7130   76.465   3.4211 3.863686 6.658981 
1 1 1   23   18   16 o   24.580   5.7074   6.2056   3.5770   0.8803   5.9173   9.2722   4.4903   20.039   8.4979   29.122   7.6214 -9.083027 11.41485 
1 1 1   23   18   17 o   95.863   2.1101   92.718   4.0390  100.118   5.7881   85.695   5.6390   99.613   2.9053   92.113   3.0609 7.499489 4.220169 
1 1 1   23   18   18 o   48.320   3.6843   24.258   3.3845   24.538   4.2017   23.740   5.7114   48.975   4.2896   47.664   5.9913 1.310486 7.368610 
1 1 1   23   18   19 o   84.149   2.2841   70.719   3.7571   66.509   4.7703   77.596   6.0972   81.019   2.9440   87.279   3.4930 -6.260292 4.568122 
1 1 1   23   18   20 o   27.287   5.5180   7.7701   3.0215   6.2343   3.6677   11.014   5.3301   23.730   7.1451   30.843   8.4108 -7.113838 11.03601 
1 1 1   23   18   21 o   35.476   4.1004   13.026   2.7939   10.902   3.5443   16.511   4.5407   31.573   5.8322   39.379   5.7653 -7.806650 8.200783 
1 1 1   23   18   22 o   19.546   5.1509   3.6912   2.7172   4.4470   3.5087   2.5589   4.2945   20.439   7.0563   18.654   7.5058 1.784676 10.30183 
1 1 1   23   18   23 o   32.646   4.5973   11.885   2.8470   11.084   3.6572   13.117   4.5358   31.503   6.0198   33.789   6.9501 -2.286354 9.194652 
1 1 1   23   18   24 o   57.318   3.6315   36.012   3.9271   32.702   6.5481   37.871   4.9077   54.487   6.0088   60.149   4.0797 -5.661438 7.262908 
1 1 1   23   18   25 o   25.210   5.8756   7.9327   3.3869   7.6799   5.6241   8.0766   4.2426   24.790   8.8960   25.629   7.6781 -0.8391113 11.75127 
1 1 1   23   18   26 o   36.232   4.8702   15.496   3.3624   14.750   4.3991   16.543   5.2145   35.533   6.4258   36.931   7.3200 -1.398258 9.740332 
1 1 1   23   18   27 o   18.969   5.9580   2.1848   3.9353   3.3605   4.2485  -4.9181   10.442   18.643   7.4803   19.296   9.2757 -0.6529598 11.91606 
1 1 1   23   19    0 o   61.192   5.2512   42.662   5.2266   47.623   6.3151   31.876   9.3121   68.383   4.6613   54.000   9.4112 0.000000 0.000000 
1 1 1   23   19    1 o   88.359   2.5374   78.635   4.4735   80.880   6.1751   76.157   6.4897   89.707   3.4418   87.011   3.7293 2.696594 5.074790 
1 1 1   23   19    2 o   69.680   2.9944   48.916   4.1724   47.926   5.8499   49.942   5.9528   68.961   4.2414   70.399   4.2279 -1.437546 5.988723 
1 1 1   23   19    3 o   69.887   2.7816   49.405   3.8687   45.872   5.6199   52.587   5.3336   67.472   4.1646   72.301   3.6885 -4.828979 5.563163 
1 1 1   23   19    4 o   31.561   5.3878   10.618   3.3636   10.629   4.6415   10.607   4.8813   31.595   7.4565   31.528   7.7790 0.6709290E-01 10.77553 
1 1 1   23   19    5 o   59.452   3.0566   35.642   3.6341   35.019   5.1121   36.278   5.1672   58.926   4.3378   59.979   4.3075 -1.053856 6.113147 
1 1 1   23   19    6 o  109.555   2.6111  122.751   5.5172  112.796   8.8812  129.008   7.0406  105.779   4.1980  113.331   3.1062 -7.552254 5.222243 
1 1 1   23   19    7 o   82.627   2.5429   68.563   4.1507   67.902   5.4479   69.479   6.4083   82.190   3.3142   83.063   3.8575 -0.8732224 5.085701 
1 1 1   23   19    8 o   98.280   2.5555   97.148   4.8903   96.914   6.2378   97.521   7.8775   98.199   3.1761   98.361   4.0044 -0.1621094 5.111038 
1 1 1   23   19    9 o   72.300   2.5950   52.636   3.7335   52.561   5.0334   52.728   5.5669   72.268   3.4825   72.332   3.8481 -0.6388092E-01 5.189939 
1 1 1   23   19   10 o   55.602   3.1042   31.296   3.4272   31.627   4.5946   30.882   5.1457   55.971   4.1044   55.232   4.6582 0.7386856 6.208446 
1 1 1   23   19   11 o   55.560   3.0379   31.267   3.3558   31.429   4.5154   31.068   5.0156   55.758   4.0491   55.361   4.5299 0.3964577 6.075753 
1 1 1   23   19   12 o   70.810   2.8942   50.934   4.0732   52.593   5.5181   48.948   6.0378   72.136   3.8248   69.485   4.3447 2.651108 5.788391 
1 1 1   23   19   13 o  133.380   3.3378   0.0000   0.0000  ?   ?   179.357   8.9040  ?   ?   133.380   3.3378      ?      ? 
1 1 1   23   19   14 o   95.773   2.2819   92.868   4.3448   88.665   6.4186   96.422   5.9027   93.714   3.4246   97.832   3.0168 -4.117859 4.563831 
1 1 1   23   19   15 o   57.256   3.0073   33.155   3.4127   27.416   4.6464   39.878   5.0288   51.853   4.4803   62.658   4.0129 -10.80439 6.014682 
1 1 1   23   19   16 o   40.570   4.0805   17.156   3.2849   14.990   4.6950   19.233   4.5975   37.940   6.1875   43.200   5.3212 -5.260056 8.160912 
1 1 1   23   19   17 o   30.798   5.0490   11.545   3.2149   15.252   4.0211   4.9763   5.3522   38.391   5.2370   23.206   8.6337 15.18436 10.09793 
1 1 1   23   19   18 o   74.830   2.4924   56.298   3.5571   54.589   4.3829   59.595   6.0887   73.385   2.9862   76.274   3.9913 -2.888779 4.984786 
1 1 1   23   19   19 o   36.086   4.3796   13.729   2.9791   12.885   3.7152   15.250   4.9859   35.082   5.2950   37.090   6.9776 -2.008347 8.759211 
1 1 1   23   19   20 o   31.652   5.9372   10.457   3.1783   9.6077   3.5189   14.215   7.4050   29.453   6.1719   33.851   10.144 -4.398172 11.87439 
1 1 1   23   19   21 o   24.335   5.2367   6.9984   2.8670   8.4420   3.5896   4.4551   4.7645   27.272   6.6350   21.397   8.1036 5.875055 10.47342 
1 1 1   23   19   22 o   35.483   5.1251   14.577   3.5098   14.470   5.1411   14.670   4.8032   35.164   7.5284   35.801   6.9564 -0.6375885 10.25029 
1 1 1   23   19   23 o   48.884   4.5018   28.186   3.9532   19.938   6.1407   34.024   5.1661   41.012   7.7686   56.756   4.5511 -15.74372 9.003579 
1 1 1   23   19   24 o   26.927   5.8685   9.3899   3.5902   6.7207   5.7430   11.102   4.5999   23.744   8.9216   30.110   7.6264 -6.365963 11.73701 
1 1 1   23   19   25 o   30.846   5.1312   11.450   3.1053   10.702   4.1841   12.368   4.6332   29.803   7.1091   31.888   7.4011 -2.084965 10.26233 
1 1 1   23   19   26 o   31.935   6.3135   14.156   4.2495   12.028   6.6120   15.652   5.5467   28.933   9.6941   34.937   8.0909 -6.003353 12.62691 
1 1 1   23   20    0 o   90.782   3.5816   84.991   6.0376   87.614   7.4086   79.804   10.418   93.178   3.9913   88.387   5.9482 0.000000 0.000000 
1 1 1   23   20    1 o   72.002   2.6542   52.177   3.8220   51.581   5.3871   52.781   5.4232   71.587   3.7627   72.417   3.7444 -0.8301468 5.308319 
1 1 1   23   20    2 f   36.917   4.9262   14.986   3.4668   20.366   4.7587   8.9007   5.0609   44.837   5.3067   28.998   8.3011 15.83850 9.852402 
1 1 1   23   20    3 o  126.984   2.3064  161.591   5.8171  165.914   8.8068  158.246   7.7479  128.453   3.4280  125.515   3.0864 2.938416 4.612741 
1 1 1   23   20    4 o  130.182   2.2986  170.648   5.9603  166.582   8.7760  174.128   8.1203  128.707   3.4093  131.657   3.0839 -2.949783 4.597137 
1 1 1   23   20    5 o   58.849   2.9833   34.957   3.5089   35.528   4.8994   34.356   5.0278   59.354   4.1273   58.344   4.3088 1.009716 5.966547 
1 1 1   23   20    6 o   77.381   2.7016   60.192   4.1753   56.157   5.7610   64.657   6.0599   74.650   3.8587   80.113   3.7821 -5.462517 5.403131 
1 1 1   23   20    7 o   44.137   5.9532   20.097   4.5944   21.708   8.9009   19.511   5.3642   44.543   10.205   43.730   6.1333 0.8128853 11.90644 
1 1 1   23   20    8 o   78.332   2.4629   61.746   3.8553   60.791   5.3279   62.797   5.5857   77.704   3.4283   78.959   3.5371 -1.254707 4.925899 
1 1 1   23   20    9 o   44.659   3.7189   20.201   3.3124   18.800   4.4872   21.879   4.9102   42.972   5.2210   46.345   5.2974 -3.372868 7.437809 
1 1 1   23   20   10 o   42.904   3.8315   19.320   3.1925   22.356   4.2856   15.535   4.7854   46.927   4.5662   38.881   6.1539 8.045612 7.662982 
1 1 1   23   20   11 o   28.793   5.4407   8.9051   3.2608   6.4433   4.5790   11.438   4.6445   25.001   8.0622   32.585   7.3079 -7.583769 10.88142 
1 1 1   23   20   12 f   82.751   2.8403   68.302   4.6304   87.187   6.9827   53.480   6.1862   92.874   3.7593   72.628   4.2588 20.24553 5.680637 
1 1 1   23   20   13 o   77.510   2.5998   61.169   3.9727   63.216   5.2496   58.425   6.0774   79.122   3.3174   75.897   4.0037 3.225304 5.199499 
1 1 1   23   20   14 o   48.054   3.6263   23.874   3.3869   24.460   4.3430   22.964   5.4106   48.970   4.4343   47.139   5.7390 1.831730 7.252580 
1 1 1   23   20   15 o   26.087   5.2862   6.9471   2.9181   4.8293   3.7489   10.203   4.6484   21.784   7.2995   30.391   7.6481 -8.606611 10.57239 
1 1 1   23   20   16 o   79.124   2.4416   63.708   3.8423   55.540   5.3849   72.181   5.4843   73.877   3.6444   84.371   3.2501 -10.49311 4.883153 
1 1 1   23   20   17 o   28.087   6.0407   9.1393   3.6573   10.003   4.4584   7.3618   6.3950   29.801   7.4844   26.373   9.4840 3.427750 12.08147 
1 1 1   23   20   18 o   62.614   2.9737   43.169   3.4540   52.462   4.4923   29.733   5.4019   71.841   3.1266   53.387   5.0591 18.45327 5.947318 
1 1 1   23   20   19 o   41.426   4.0241   19.421   2.9647   21.671   3.6946   15.353   4.9682   45.835   4.0303   37.017   6.9663 8.817661 8.048185 
1 1 1   23   20   20 o   49.004   3.8512   26.877   3.2601   28.553   3.8450   22.591   6.1490   52.681   3.6493   45.327   6.7830 7.354332 7.702414 
1 1 1   23   20   21 o   43.512   3.7916   19.992   3.0514   19.552   3.6669   20.983   5.5027   43.280   4.2362   43.744   6.2897 -0.4642715 7.583226 
1 1 1   23   20   22 o   44.423   3.4943   20.497   3.0524   18.300   3.9062   23.942   4.8918   41.573   4.6980   47.273   5.1739 -5.700134 6.988634 
1 1 1   23   20   23 o   17.267   5.0765   1.1550   2.9600  -1.0874   3.8799   4.2777   4.5786   14.117   6.3951   20.417   7.8857 -6.300370 10.15296 
1 1 1   23   20   24 o   24.173   5.5472   7.0986   3.0374   6.6234   4.0034   7.7430   4.6626   23.405   7.5375   24.941   8.1406 -1.535686 11.09432 
1 1 1   23   20   25 o   26.065   5.5075   8.5795   3.0938   7.2113   4.1560   10.280   4.6335   23.880   7.6789   28.250   7.8972 -4.369490 11.01504 
1 1 1   23   20   26 o   22.858   6.6026   5.7752   3.6994   5.1064   3.9823   9.9884   9.9948   20.450   7.4711   25.267   10.888 -4.817125 13.20514 
1 1 1   23   21    0 o   49.286   5.5926   24.694   4.6052   22.750   5.3660   30.129   8.9720   46.387   5.9407   52.186   9.4771 0.000000 0.000000 
1 1 1   23   21    1 o  124.098   2.1772  154.759   5.4034  157.044   7.6842  152.523   7.5997  125.005   3.0736  123.191   3.0845 1.814674 4.354428 
1 1 1   23   21    2 o   62.611   2.7308   39.500   3.4185   40.021   4.9074   39.009   4.7648   63.008   3.8942   62.214   3.8293 0.7940712 5.461594 
1 1 1   23   21    3 o   90.239   2.3517   81.836   4.2347   80.726   5.7808   83.121   6.2210   89.595   3.2261   90.882   3.4226 -1.287323 4.703355 
1 1 1   23   21    4 o   60.258   3.0092   36.180   3.6009   32.394   4.7637   41.228   5.5003   56.637   4.2054   63.880   4.3052 -7.242634 6.018368 
1 1 1   23   21    5 o   50.449   3.5109   25.360   3.5105   22.094   4.6165   29.838   5.4058   46.668   4.9460   54.229   4.9842 -7.560268 7.021803 
1 1 1   23   21    6 o   51.917   3.3386   27.633   3.4273   31.161   4.7381   23.761   4.9635   55.497   4.2688   48.336   5.1343 7.161003 6.677133 
1 1 1   23   21    7 o  151.180   3.0022  227.478   8.4943  242.816   15.143  220.435   10.261  154.518   4.9000  147.842   3.4702 6.675903 6.004354 
1 1 1   23   21    8 o   62.268   2.9012   39.402   3.5972   41.465   4.9505   37.094   5.2359   64.044   3.8650   60.492   4.3278 3.551895 5.802403 
1 1 1   23   21    9 o   34.281   5.0156   12.583   3.3300   10.661   4.6253   14.651   4.7983   31.417   7.4620   37.146   6.7040 -5.728748 10.03117 
1 1 1   23   21   10 o   45.880   3.8118   21.527   3.4883   21.291   5.1060   21.734   4.7769   45.604   5.5981   46.155   5.1749 -0.5501823 7.623546 
1 1 1   23   21   11 o   37.716   4.6307   14.919   3.4144   15.381   5.0223   14.522   4.6560   37.934   6.8724   37.498   6.2083 0.4365387 9.261353 
1 1 1   23   21   12 o   42.600   3.5327   18.586   3.0095   18.256   4.2202   18.928   4.2929   42.214   4.9985   42.985   4.9934 -0.7707787 7.065394 
1 1 1   23   21   13 o   39.819   3.9137   16.397   3.0930   16.608   4.1453   16.133   4.6456   40.190   5.1571   39.447   5.8883 0.7430305 7.827346 
1 1 1   23   21   14 o   58.063   2.7854   34.066   3.2218   30.639   4.3490   38.234   4.7963   54.845   3.9649   61.281   3.9133 -6.436306 5.570851 
1 1 1   23   21   15 o   54.677   2.8538   29.904   3.0844   24.922   4.0456   36.820   4.7665   49.340   4.0997   60.015   3.9711 -10.67550 5.707663 
1 1 1   23   21   16 o   41.819   3.8948   18.097   3.1357   17.486   3.9104   19.198   5.2483   41.086   4.7588   42.552   6.1669 -1.466034 7.789499 
1 1 1   23   21   17 o   41.697   3.5466   18.488   2.8940   21.423   3.9553   15.106   4.2456   45.546   4.3421   37.848   5.6088 7.697983 7.093138 
1 1 1   23   21   18 o   38.483   4.2951   15.758   3.2859   14.857   4.3696   16.931   4.9849   37.318   5.8545   39.649   6.2863 -2.330730 8.590291 
1 1 1   23   21   19 o   18.161   5.1450   2.4502   2.7815   2.8353   3.4563   1.7425   4.6859   18.002   6.8773   18.319   7.6543 -0.3173046 10.29003 
1 1 1   23   21   20 o   31.193   5.2059   11.054   2.9404   10.680   3.4535   12.039   5.6066   31.044   5.7779   31.342   8.6614 -0.2985229 10.41174 
1 1 1   23   21   21 o   46.746   3.5992   20.940   3.0987   17.572   3.6261   30.055   5.9662   40.866   4.4366   52.625   5.6686 -11.75933 7.198382 
1 1 1   23   21   22 o   19.410   5.6709   2.3104   3.0933   1.2776   3.5333   5.7002   6.4010   15.800   6.6265   23.020   9.2046 -7.220871 11.34174 
1 1 1   23   21   23 o   46.400   3.4380   22.616   3.1487   18.605   4.1207   28.243   4.8811   41.506   4.9639   51.295   4.7579 -9.788280 6.875953 
1 1 1   23   21   24 o   34.195   4.8012   13.978   3.1468   13.497   4.1912   14.600   4.7641   33.799   6.4319   34.591   7.1300 -0.7922897 9.602460 
1 1 1   23   21   25 o   24.446   5.5482   8.0275   3.1801   9.3643   4.0135   5.7726   5.2126   27.214   7.2440   21.679   8.4056 5.534706 11.09632 
1 1 1   23   22    0 o   51.238   5.0581   27.672   4.6021   27.125   5.5961   28.813   8.0887   50.914   5.6145   51.562   8.4152 0.000000 0.000000 
1 1 1   23   22    1 o   73.210   2.8376   54.180   4.1485   53.982   5.7060   54.402   6.0419   73.089   3.9035   73.330   4.1197 -0.2406921 5.675290 
1 1 1   23   22    2 o   62.562   2.9148   39.476   3.6220   38.532   4.8215   40.699   5.4875   61.744   3.9044   63.380   4.3291 -1.635674 5.829654 
1 1 1   23   22    3 o   44.159   4.0807   19.649   3.5373   18.404   4.5274   21.600   5.6673   42.468   5.3304   45.850   6.1802 -3.382549 8.161433 
1 1 1   23   22    4 o   53.103   3.2882   28.842   3.4672   31.504   4.7916   25.915   5.0234   55.754   4.2970   50.453   4.9784 5.301571 6.576391 
1 1 1   23   22    5 o   63.449   2.8798   40.805   3.6417   41.512   4.9732   39.987   5.3474   64.078   3.8806   62.821   4.2561 1.257133 5.759603 
1 1 1   23   22    6 o   39.737   4.1991   16.642   3.2015   18.423   4.3300   14.494   4.7549   42.523   5.0914   36.950   6.6790 5.572372 8.398245 
1 1 1   23   22    7 o   45.829   5.4708   22.322   4.1996   22.192   8.3936   22.365   4.8503   44.830   9.6383   46.829   5.1788 -1.999416 10.94151 
1 1 1   23   22    8 o   65.550   2.8357   43.335   3.6903   36.513   5.0569   51.108   5.3975   60.010   4.2134   71.090   3.7963 -11.07981 5.671362 
1 1 1   23   22    9 o   40.242   4.1482   16.610   3.3306   15.164   4.5577   18.268   4.8790   38.355   5.9414   42.130   5.7904 -3.774284 8.296334 
1 1 1   23   22   10 o   51.340   3.3578   26.861   3.4290   23.215   4.7219   30.931   4.9878   47.614   4.9586   55.067   4.5289 -7.453117 6.715527 
1 1 1   23   22   11 o   51.470   3.2024   26.866   3.2820   23.704   4.4510   30.634   4.8586   48.152   4.6218   54.788   4.4340 -6.635727 6.404773 
1 1 1   23   22   12 o   41.159   3.7004   17.440   3.0406   17.032   4.1575   17.909   4.4584   40.671   5.1111   41.648   5.3525 -0.9763947 7.400815 
1 1 1   23   22   13 o   44.202   3.6197   20.734   3.1059   24.858   4.2484   15.999   4.5522   49.261   4.3121   39.142   5.8150 10.11918 7.239340 
1 1 1   23   22   14 f   43.771   3.4512   19.697   3.0095   17.755   4.0624   22.059   4.4803   41.390   4.9074   46.152   4.8538 -4.761990 6.902334 
1 1 1   23   22   15 o   15.260   4.7568  -0.9595   2.9428   1.1648   3.6783  -4.7370   4.9051   16.452   6.8219   14.069   6.6311 2.383528 9.513658 
1 1 1   23   22   16 o   20.796   5.0683   4.2658   2.8950   7.0106   3.6203  -0.6026   4.8215   24.973   6.9804   16.619   7.3503 8.353209 10.13667 
1 1 1   23   22   17 o   38.228   4.1390   15.955   2.9186   16.429   3.6431   15.107   4.8766   39.721   4.5859   36.736   6.8916 2.985115 8.277957 
1 1 1   23   22   18 o   48.172   3.1574   23.445   2.9623   20.918   3.7147   27.860   4.9097   44.873   4.1391   51.472   4.7693 -6.599178 6.314900 
1 1 1   23   22   19 o   26.263   5.3693   7.9006   3.1581   4.5170   4.3605   11.633   4.5799   20.995   7.7966   31.532   7.3844 -10.53762 10.73853 
1 1 1   23   22   20 o   19.304   5.2881   3.4749   2.9479   4.7302   3.5169   0.5090   5.4059   20.684   7.0700   17.923   7.8659 2.760586 10.57625 
1 1 1   23   22   21 o   25.996   5.3155   8.2556   2.8889   8.5433   3.6719   7.7883   4.6801   26.864   6.8196   25.127   8.1555 1.737032 10.63104 
1 1 1   23   22   22 o   24.958   5.6448   7.3943   3.0168   6.7991   3.6298   8.7239   5.4252   23.816   7.0954   26.099   8.7811 -2.282755 11.28950 
1 1 1   23   22   23 o   19.536   5.4993   3.8830   3.1511   4.0426   3.9182   3.5908   5.3021   19.307   7.3379   19.766   8.1928 -0.4591255 10.99851 
1 1 1   23   22   24 o   16.883   5.1834   1.3067   3.1197   0.8323   3.8775   2.1776   5.2535   15.485   6.7288   18.282   7.8864 -2.796585 10.36689 
1 1 1   23   23    0 o   82.427   4.8414   76.004   6.2462   80.420   7.1159   61.177   13.039   89.148   4.0085   75.706   8.8140 0.000000 0.000000 
1 1 1   23   23    1 o   97.893   2.4348   96.645   4.7665   95.114   6.6797   98.234   6.8036   97.104   3.4395   98.682   3.4472 -1.578110 4.869614 
1 1 1   23   23    2 o   39.614   4.4582   16.767   3.3062   11.008   4.6264   22.777   4.7264   31.939   7.3845   47.290   4.9973 -15.35085 8.916446 
1 1 1   23   23    3 o   50.700   3.1679   25.988   3.1973   27.144   4.7972   25.063   4.2886   51.683   4.6410   49.717   4.3131 1.966328 6.335713 
1 1 1   23   23    4 o  109.901   2.5471  122.047   5.5747  121.408   8.2616  122.582   7.5536  109.585   3.7695  110.218   3.4266 -0.6328964 5.094202 
1 1 1   23   23    5 o   78.368   2.5873   62.058   4.0506   58.080   5.6650   66.220   5.7940   75.781   3.7377   80.955   3.5785 -5.174217 5.174597 
1 1 1   23   23    6 o   55.098   3.2056   30.919   3.5306   30.305   5.0432   31.509   4.9443   54.542   4.6232   55.655   4.4419 -1.112587 6.411295 
1 1 1   23   23    7 o   37.409   6.6438   16.031   4.8823   13.944   8.0815   17.230   6.1268   35.109   10.613   39.710   7.9952 -4.601856 13.28765 
1 1 1   23   23    8 o   88.392   2.5605   77.058   4.3939   70.987   5.4960   87.813   7.3148   83.799   3.2792   92.984   3.9334 -9.184395 5.121003 
1 1 1   23   23    9 o   74.169   2.8562   55.168   4.1832   51.274   5.4271   60.869   6.5663   71.057   3.8188   77.281   4.2483 -6.223656 5.712416 
1 1 1   23   23   10 o   20.962   5.2208   3.9474   2.8579   1.5890   4.0674   6.2471   4.0165   17.775   7.2449   24.149   7.5192 -6.373934 10.44161 
1 1 1   23   23   11 o   54.406   3.2471   31.350   3.3598   42.014   4.7399   20.582   4.7632   64.257   3.6882   44.555   5.3453 19.70270 6.494277 
1 1 1   23   23   12 o   63.426   2.6235   41.330   3.3011   44.186   4.5013   38.005   4.8557   65.910   3.4148   60.941   3.9839 4.968964 5.247091 
1 1 1   23   23   13 o   60.147   2.6909   36.685   3.2122   34.536   4.2415   39.575   4.9190   58.156   3.6467   62.139   3.9580 -3.983562 5.381843 
1 1 1   23   23   14 o   64.201   2.6422   43.086   3.3052   52.481   4.5912   32.980   4.7619   71.821   3.1963   56.580   4.2081 15.24071 5.284351 
1 1 1   23   23   15 o   20.216   5.3226   3.3310   2.7644   2.0694   3.3706   5.9229   4.8314   16.953   6.7113   23.478   8.2632 -6.524996 10.64523 
1 1 1   23   23   16 o   42.705   3.6828   19.378   3.0139   19.773   3.7904   18.698   4.9698   43.640   4.3427   41.770   5.9491 1.870731 7.365518 
1 1 1   23   23   17 o   45.927   3.5871   23.775   3.0465   27.955   3.9041   17.265   4.8715   52.018   3.7526   39.836   6.1144 12.18167 7.174150 
1 1 1   23   23   18 o   15.268   4.7491  -0.1056   2.7760   0.6802   3.5072  -1.4237   4.5424   15.304   6.5178   15.232   6.9090 0.7195473E-01 9.498260 
1 1 1   23   23   19 o   41.729   3.5475   18.651   2.8926   18.824   3.7344   18.392   4.5735   42.273   4.4170   41.184   5.5525 1.089046 7.095099 
1 1 1   23   23   20 o   18.698   5.3366   1.4489   3.5013   6.3063   4.8635  -3.7768   5.0445   23.074   8.2734   14.322   6.7431 8.751426 10.67328 
1 1 1   23   23   21 o   40.244   4.0805   16.706   3.1243   14.141   3.7761   22.274   5.5631   36.034   5.2396   44.455   6.2570 -8.421192 8.161070 
1 1 1   23   23   22 o   22.252   5.6963   4.9537   3.7203  -0.3738   5.1764   10.645   5.3505   16.361   7.4006   28.143   8.6616 -11.78184 11.39269 
1 1 1   23   23   23 o   22.693   5.6702   6.5087   3.1518   6.5359   3.9442   6.4608   5.2424   22.789   7.4873   22.597   8.5173 0.1914387 11.34033 
1 1 1   23   24    0 o   68.891   4.8573   56.728   5.3925   70.700   6.7592   32.264   8.9439   83.466   4.0697   54.316   8.8210 0.000000 0.000000 
1 1 1   23   24    1 o   64.092   2.6656   41.622   3.4141   43.936   4.8716   39.388   4.7860   65.859   3.6986   62.326   3.8395 3.533051 5.331153 
1 1 1   23   24    2 o   27.685   5.3938   8.3157   3.0672   7.9235   4.1192   8.8037   4.5952   26.994   7.4085   28.376   7.8413 -1.381535 10.78761 
1 1 1   23   24    3 o   28.106   5.2614   8.8112   3.0581   10.584   4.0646   6.4985   4.6422   31.295   6.6895   24.918   8.1228 6.376448 10.52277 
1 1 1   23   24    4 o   20.173   5.4123   3.2955   3.0096   3.5972   4.1218   2.9510   4.4049   20.415   7.5803   19.932   7.7272 0.4829388 10.82451 
1 1 1   23   24    5 o   29.091   5.9688   9.0701   3.4890   8.6726   4.2063   9.9468   6.2466   28.147   7.3810   30.035   9.3822 -1.887791 11.93760 
1 1 1   23   24    6 o   69.391   3.0461   48.689   4.0509   47.660   5.0310   50.587   6.8312   68.543   3.6700   70.240   4.8628 -1.696442 6.092213 
1 1 1   23   24    7 o   34.574   4.6223   12.667   3.1219   14.793   4.5694   10.807   4.2754   37.690   6.0617   31.457   6.9798 6.233747 9.244585 
1 1 1   23   24    8 o   58.134   3.0843   35.272   3.4809   25.939   4.9525   44.385   4.8936   50.193   4.9334   66.074   3.7031 -15.88046 6.168583 
1 1 1   23   24    9 o   86.308   2.3528   75.876   3.9910   58.730   5.5273   94.551   5.7687   75.959   3.6384   96.657   2.9841 -20.69849 4.705570 
1 1 1   23   24   10 o   16.184   4.7458  -0.6394   2.8946   3.6649   3.9273  -5.7586   4.2830   20.023   7.4064   12.345   5.9359 7.677932 9.491574 
1 1 1   23   24   11 o   34.749   5.0419   15.322   3.3111   19.633   4.1098   7.3482   5.5895   43.545   4.7191   25.953   8.9113 17.59146 10.08374 
1 1 1   23   24   12 o   53.325   3.2325   28.391   3.2940   26.107   4.0313   32.980   5.7137   50.424   3.9974   56.225   5.0811 -5.800648 6.465047 
1 1 1   23   24   13 o   40.124   4.0239   15.663   3.0906   12.077   3.7747   22.956   5.3831   33.776   5.5877   46.472   5.7919 -12.69520 8.047874 
1 1 1   23   24   14 o   38.160   4.0451   14.592   2.9161   11.036   3.6289   21.074   4.8992   31.715   5.9406   44.604   5.4919 -12.88862 8.090265 
1 1 1   23   24   15 o   41.166   3.7746   16.922   2.8902   11.404   3.6344   26.415   4.7668   32.167   5.8666   50.164   4.7512 -17.99655 7.549275 
1 1 1   23   24   16 o   28.790   4.8272   10.049   2.8622   12.648   3.6777   6.0578   4.5582   34.394   5.3464   23.186   8.0390 11.20828 9.654483 
1 1 1   23   24   17 o   27.478   5.4906   8.6139   2.9423   8.0425   3.4848   10.033   5.4911   26.441   6.6026   28.515   8.7745 -2.073231 10.98116 
1 1 1   23   24   18 o   14.297   4.6142  -1.2805   2.8170   0.0267   3.3187  -4.6504   5.3284   14.172   6.1917   14.422   6.8430 -0.2499685 9.228424 
1 1 1   23   24   19 f   16.959   5.0659   1.6469   2.8725   2.4523   3.4385  -0.2134   5.2260   17.066   6.7714   16.852   7.5368 0.2136440 10.13183 
1 1 1   23   24   20 o   38.320   4.2397   14.760   3.0397   11.981   3.6028   21.625   5.6628   33.046   5.4512   43.594   6.4949 -10.54785 8.479342 
1 1 1   23   24   21 o   19.484   5.8523   3.0301   3.9785   3.2440   5.7206   2.8298   5.5367   19.736   8.3616   19.232   8.1901 0.5032711 11.70451 
1 1 1   23   24   22 o   41.472   6.7682   0.0000   0.0000  ?   ?    20.443   5.6139  ?   ?    41.472   6.7682      ?      ? 
1 1 1   23   25    0 o   56.010   5.0795   35.790   4.6301   39.088   5.5779   28.485   8.3029   61.664   4.5729   50.356   9.0716 0.000000 0.000000 
1 1 1   23   25    1 o   67.627   2.6761   46.371   3.6150   44.313   4.9646   48.693   5.2743   66.041   3.7587   69.213   3.8102 -3.172127 5.352133 
1 1 1   23   25    2 o   73.475   2.4110   54.705   3.5352   54.668   4.8418   54.747   5.1738   73.481   3.2946   73.469   3.5210 0.1154327E-01 4.822045 
1 1 1   23   25    3 o   60.494   3.2656   37.842   3.6690   38.438   4.4566   36.590   6.4637   61.524   3.6218   59.463   5.4351 2.060799 6.531274 
1 1 1   23   25    4 o   25.869   6.3907   5.9376   3.5222   4.9165   3.9846   9.5871   7.5327   22.027   7.5255   29.710   10.331 -7.682638 12.78139 
1 1 1   23   25    5 o   24.589   5.5232   6.5291   3.0580   6.9846   4.2725   6.0507   4.3788   25.274   7.7322   23.903   7.8889 1.370932 11.04635 
1 1 1   23   25    6 o   67.959   2.6406   46.874   3.5731   41.078   4.8953   53.483   5.2273   63.439   3.8583   72.480   3.6061 -9.040516 5.281103 
1 1 1   23   25    7 o   29.327   4.5307   8.7241   3.0490   1.2611   4.1121   17.838   4.5442   17.336   7.2021   41.318   5.4991 -23.98215 9.061469 
1 1 1   23   25    8 o   32.316   5.7739   11.654   3.5883   12.872   6.1746   11.033   4.4092   33.206   9.0515   31.425   7.1710 1.781250 11.54783 
1 1 1   23   25    9 f   53.844   3.0098   30.192   3.1792   36.707   4.4914   23.648   4.5009   59.909   3.7485   47.779   4.7101 12.12988 6.019694 
1 1 1   23   25   10 o   39.473   3.8653   16.532   3.0153   18.801   4.1928   14.102   4.3395   42.483   4.9347   36.463   5.9506 6.019993 7.730514 
1 1 1   23   25   11 o   27.265   4.9399   8.6212   2.8701   11.908   3.9140   4.7988   4.2211   32.905   6.1751   21.624   7.7122 11.28113 9.879799 
1 1 1   23   25   12 o   28.731   4.6821   9.4632   2.7367   12.085   3.6914   6.2633   4.0780   33.790   5.4623   23.672   7.6059 10.11838 9.364103 
1 1 1   23   25   13 o   43.313   3.4222   18.343   2.8604   13.911   3.5554   26.475   4.8161   36.385   4.8859   50.241   4.7931 -13.85620 6.844359 
1 1 1   23   25   14 o   18.720   5.4397   0.8783   2.9513  -0.8558   3.4096   6.0592   5.8935   13.625   6.0908   23.816   9.0148 -10.19078 10.87949 
1 1 1   23   25   15 o   27.226   5.5965   6.3734   2.9941   3.6246   3.4168   15.467   6.2148   18.997   6.9223   35.454   8.7956 -16.45694 11.19292 
1 1 1   23   25   16 o   24.870   5.5093   7.4646   2.9456   7.9892   3.4479   6.0472   5.6672   26.309   6.5663   23.430   8.8484 2.879377 11.01868 
1 1 1   23   25   17 o   21.121   5.5045   3.8050   2.8199   2.2053   3.2961   8.1726   5.4462   16.632   6.6201   25.610   8.7961 -8.977327 11.00894 
1 1 1   23   25   18 o   14.904   4.7405  -0.5253   2.8729   0.8388   3.3543  -4.2808   5.5656   14.977   6.3763   14.832   7.0167 0.1451759 9.481091 
1 1 1   23   25   19 o   18.255   5.5248   1.4075   3.7330   3.9457   5.1445  -1.4153   5.4252   20.295   8.1947   16.214   7.4123 4.080690 11.04968 
1 1 1   23   25   20 o   17.471   5.4835   0.2052   3.9462   3.1698   5.5518  -2.8219   5.6101   19.542   8.2563   15.401   7.2188 4.141034 10.96706 
1 1 1   23   25   21 o   27.360   6.3525   10.593   4.1410   7.8910   5.9150   13.190   5.7993   24.022   9.0486   30.697   8.9184 -6.675661 12.70493 
1 1 1   23   26    0 o   20.326   7.6671   6.6624   4.2378   7.6267   5.0248   4.2869   7.8866   22.089   10.294   18.563   11.365 0.000000 0.000000 
1 1 1   23   26    1 o   49.164   3.1370   24.839   3.0812   23.369   4.2582   26.455   4.4639   47.630   4.4701   50.699   4.4024 -3.069378 6.273965 
1 1 1   23   26    2 o   37.612   5.2616   16.424   3.5540   17.810   4.2883   13.384   6.3512   41.364   5.1836   33.860   9.1579 7.503708 10.52316 
1 1 1   23   26    3 o   16.432   4.7366   0.1124   2.7190   3.8467   3.8925  -3.4460   3.7997   20.213   7.3862   12.650   5.9316 7.562626 9.473136 
1 1 1   23   26    4 o   51.288   3.1700   27.096   3.2473   29.127   4.6844   25.218   4.5055   53.162   4.4058   49.414   4.5589 3.747311 6.339953 
1 1 1   23   26    5 o   45.812   3.3798   21.840   3.0797   19.399   4.3736   24.240   4.3372   43.163   5.0664   48.462   4.4749 -5.298252 6.759640 
1 1 1   23   26    6 o   37.180   3.8912   14.426   2.8829   12.873   3.9252   16.245   4.2480   34.986   5.6097   39.375   5.3943 -4.388508 7.782490 
1 1 1   23   26    7 o   33.274   4.5262   12.032   2.9252   8.3362   3.9985   16.287   4.2907   27.181   7.2282   39.366   5.4498 -12.18446 9.052435 
1 1 1   23   26    8 o   30.097   5.7912   9.8467   3.4389   13.262   5.9555   8.1381   4.2121   33.486   8.7836   26.709   7.5500 6.776293 11.58248 
1 1 1   23   26    9 o   30.466   4.8409   10.504   2.8748   11.087   3.9213   9.8272   4.2270   31.583   6.4312   29.350   7.2371 2.232563 9.681776 
1 1 1   23   26   10 o   69.525   2.3781   49.372   3.2613   39.192   4.4855   60.789   4.7501   61.802   3.6289   77.247   3.0746 -15.44494 4.756300 
1 1 1   23   26   11 o   38.337   5.2194   17.134   3.3659   17.644   3.8930   15.624   6.6986   41.014   4.7460   35.661   9.2976 5.353680 10.43883 
1 1 1   23   26   12 o   47.207   4.5238   25.387   3.4186   26.149   3.9286   23.010   6.9384   50.232   3.9104   44.181   8.1589 6.051182 9.047592 
1 1 1   23   26   13 o   40.874   4.8236   26.255   3.2828   34.947   3.9167   5.7304   6.0189   58.311   3.3584   23.438   9.0436 34.87331 9.647111 
1 1 1   23   26   14 o   38.496   4.8202   15.253   3.0873   13.889   3.4971   20.072   6.5728   36.187   4.8319   40.805   8.3421 -4.617950 9.640460 
1 1 1   23   26   15 o   15.208   4.9330  -1.0625   2.9419  -0.6343   3.3402  -2.5439   6.2123   13.561   6.0461   16.856   7.7962 -3.295407 9.865922 
1 1 1   23   26   16 o   22.255   5.2354   6.0893   2.6745   6.9259   3.0098   2.9499   5.8307   24.438   6.1566   20.071   8.4695 4.367483 10.47074 
1 1 1   23   26   17 o   47.423   4.6028   25.659   4.3222   21.953   6.1037   29.387   6.1215   43.513   7.0136   51.333   5.9625 -7.820011 9.205527 
1 1 1   23   26   18 o   28.788   6.1086   11.048   3.8176   11.932   5.1944   10.009   5.6297   30.298   8.3213   27.277   8.9451 3.020966 12.21711 
1 1 1   23   26   19 o   16.421   5.2118  -0.6342   3.6140  -3.0336   4.8914   2.2503   5.3631   14.249   6.6900   18.592   7.9935 -4.343376 10.42360 
1 1 1   23   26   20 o   25.319   6.4038   9.2181   4.1231   10.263   5.8818   8.2082   5.7815   26.503   9.1373   24.136   8.9746 2.366955 12.80757 
1 1 1   23   27    0 o   20.696   6.7723   6.5735   4.1829   10.845   5.0399  -2.8830   7.4987   27.944   9.9253   13.449   9.2164 0.000000 0.000000 
1 1 1   23   27    1 o   35.963   5.3507   15.517   3.5542   17.461   4.3304   11.502   6.2216   40.785   5.3088   31.142   9.2916 9.642818 10.70131 
1 1 1   23   27    2 o   27.191   4.2778   6.4031   2.8514   16.741   4.4804  -0.6342   3.6966   39.802   5.6284   14.580   6.4437 25.22234 8.555677 
1 1 1   23   27    3 o   22.992   5.3482   5.7044   2.8676   6.9105   4.1799   4.6321   3.9414   24.772   7.6622   21.211   7.4636 3.560883 10.69647 
1 1 1   23   27    4 o   43.212   3.2969   19.456   2.8316   16.825   3.9528   22.230   4.0584   40.108   4.9277   46.316   4.3812 -6.207569 6.593734 
1 1 1   23   27    5 o   25.750   5.3261   7.4758   2.9073   6.6144   3.8914   8.5640   4.3738   24.221   7.3732   27.279   7.6879 -3.057875 10.65215 
1 1 1   23   27    6 o   21.547   5.2331   4.8651   2.7390   3.9536   3.7778   5.8751   3.9769   20.046   7.2813   23.048   7.5182 -3.001995 10.46617 
1 1 1   23   27    7 o   28.798   5.5499   10.254   3.4585   12.862   4.3276   5.6446   5.7536   33.959   6.6075   23.637   8.9189 10.32205 11.09976 
1 1 1   23   27    8 o   27.284   6.5251   3.9734   4.6326   18.828   8.4849  -2.3352   5.5296   38.191   10.690   16.378   7.4855 21.81364 13.05024 
1 1 1   23   27    9 o   21.934   6.0840   4.3368   3.6015   4.0167   4.2492   5.1533   6.7864   20.343   7.6679   23.525   9.4479 -3.182133 12.16803 
1 1 1   23   27   10 o   38.907   5.2717   16.670   3.6971   15.559   4.3946   19.362   6.8385   37.938   5.7919   39.877   8.8100 -1.938759 10.54335 
1 1 1   23   27   11 o   19.133   5.5649   2.2006   3.6263   4.6675   4.4127  -2.9309   6.3642   21.208   7.8495   17.059   7.8903 4.149479 11.12982 
1 1 1   23   27   12 o   25.848   6.0103   6.9287   3.5698   4.0969   4.3978   12.399   6.1122   20.385   7.7663   31.312   9.1749 -10.92678 12.02057 
1 1 1   23   27   13 o   29.733   4.8920   10.581   3.7322   19.571   5.0248  -0.4830   5.5742   42.162   5.9589   17.304   7.7601 24.85862 9.784064 
1 1 1   23   27   14 f   33.103   5.6863   13.958   3.6834   15.148   4.6387   11.926   6.0599   36.118   6.6725   30.089   9.2094 6.028530 11.37254 
1 1 1   23   27   15 o   33.844   5.5485   12.802   3.6803   8.1365   4.5668   21.446   6.2159   25.554   8.0302   42.135   7.6590 -16.58120 11.09704 
1 1 1   23   27   16 o   23.400   6.1092   6.6796   3.8393   7.8518   5.0273   5.0392   5.9470   24.910   8.4530   21.890   8.8224 3.019833 12.21836 
1 1 1   23   27   17 o   33.597   5.8274   14.332   3.8832   11.599   5.1111   18.064   5.9723   29.703   8.2912   37.492   8.1907 -7.788954 11.65472 
1 1 1   23   27   18 o   23.656   6.1233   7.2945   3.7683   7.0564   5.0358   7.5974   5.6807   23.356   8.4142   23.956   8.8983 -0.6000786 12.24658 
1 1 1   23   28    0 o   23.474   7.4229   8.1051   3.2926   7.8462   3.6724   9.1660   7.4347   23.865   8.4706   23.083   12.192 0.000000 0.000000 
1 1 1   23   28    1 f   39.979   3.2753   16.689   2.6185   16.548   3.7238   16.828   3.6827   39.794   4.6789   40.164   4.5846 -0.3698425 6.550583 
1 1 1   23   28    2 o   16.604   4.8749   1.3005   2.6782   1.8849   3.7158   0.6688   3.8634   17.162   6.9501   16.046   6.8377 1.115335 9.749795 
1 1 1   23   28    3 o   25.919   5.9671   7.9454   3.3716   8.6065   3.8453   5.7472   7.0117   27.429   6.9882   24.408   9.6743 3.021145 11.93427 
1 1 1   23   28    4 o   29.651   5.9893   10.220   3.3115   10.114   3.7259   10.617   7.2248   29.987   6.4009   29.315   10.125 0.6723404 11.97863 
1 1 1   23   28    5 o   36.225   6.6861   16.789   4.0381   17.217   4.3514   14.132   10.839   40.153   5.4184   32.296   12.225 7.856968 13.37213 
1 1 1   23   28    6 o   47.974   4.0460   22.332   3.1099   20.775   3.4387   29.324   7.2877   44.801   3.8378   51.148   7.1240 -6.347889 8.092010 
1 1 1   23   28    7 o   56.597   4.1314   38.094   3.7727   41.561   4.3736   28.014   7.4575   63.560   3.4405   49.634   7.5125 13.92586 8.262893 
1 1 1   23   28    8 o   27.049   6.5672   8.2039   4.1959   5.9118   5.2511   12.252   6.9783   23.238   8.5704   30.860   9.9529 -7.621166 13.13440 
1 1 1   23   28    9 f   40.058   5.1659   18.413   3.3255   18.405   3.7702   18.443   7.0582   41.827   4.5069   38.289   9.2970 3.537750 10.33179 
1 1 1   23   28   10 o   33.861   5.3748   14.231   3.6690   17.998   4.8540   9.2094   5.6038   40.501   5.9925   27.220   8.9245 13.28115 10.74970 
1 1 1   23   28   11 o   46.965   4.2606   23.165   3.8243   20.415   4.6624   28.820   6.6857   43.386   5.3732   50.544   6.6137 -7.158382 8.521298 
1 1 1   23   28   12 o   22.690   5.7397   6.1211   3.5100   8.1256   4.3240   2.2485   6.0100   25.716   7.7611   19.664   8.4582 6.052181 11.47937 
1 1 1   23   28   13 o   24.600   6.5786   6.6506   3.8013   5.8736   4.2608   9.6814   8.4153   22.294   7.7682   26.907   10.619 -4.613241 13.15730 
1 1 1   23   28   14 o   20.538   5.7460   4.2837   3.5114   5.2813   4.3408   2.3949   5.9728   21.452   7.8038   19.623   8.4360 1.829741 11.49201 
1 1 1   23   28   15 o   21.232   5.9706   5.0284   3.8214   5.9469   4.9104   3.6179   6.0850   22.121   8.2619   20.344   8.6218 1.777212 11.94126 
1 1 1   23   28   16 o   21.637   6.0066   4.4190   3.9163   1.0646   5.0938   9.2688   6.1248   17.335   7.6213   25.939   9.2860 -8.604303 12.01313 
1 1 1   23   28   17 o   22.893   6.1496   7.0614   4.5072   10.452   5.2590  -2.3193   8.7478   27.301   8.6237   18.484   8.7693 8.816645 12.29912 
1 1 1   23   29    0 o   19.436   7.9317   4.2365   6.2679 -11.3185   11.267   11.207   7.5427   13.576   9.7501   25.296   12.513 0.000000 0.000000 
1 1 1   23   29    1 o   30.658   6.4860   11.788   4.3414   13.571   6.0270   9.8659   6.2589   33.111   8.9058   28.205   9.4317 4.906349 12.97191 
1 1 1   23   29    2 o   62.555   3.6057   41.827   4.4754   47.391   6.3174   36.221   6.3410   67.027   4.7126   58.084   5.4585 8.943157 7.211374 
1 1 1   23   29    3 o   16.972   5.1736   0.5161   2.9010  -0.2612   3.4295   2.4713   5.4393   14.202   6.2486   19.742   8.2475 -5.540270 10.34730 
1 1 1   23   29    4 o   18.747   5.4051   2.5536   3.1883   3.5792   3.9368   0.5988   5.4350   19.375   7.3578   18.119   7.9197 1.256378 10.81011 
1 1 1   23   29    5 o   20.937   5.1167   4.7478   2.9500   7.2634   3.5784  -0.5883   5.2118   25.006   6.9236   16.868   7.5356 8.138704 10.23339 
1 1 1   23   29    6 o   16.384   5.1391  -0.3759   3.3953   1.1148   4.3830  -2.6128   5.3690   17.057   7.2762   15.711   7.2594 1.346559 10.27818 
1 1 1   23   29    7 o   16.169   5.1142  -0.5231   3.3660   0.4428   4.2507  -2.1472   5.5119   16.180   7.0383   16.158   7.4219 0.2219200E-01 10.22850 
1 1 1   23   29    8 o   40.310   4.6018   17.139   3.4986   12.606   4.3604   25.332   5.8619   32.861   6.8587   47.759   6.1370 -14.89798 9.203506 
1 1 1   23   29    9 f   23.831   6.1512   5.9421   3.4882   4.5140   4.0883   9.7634   6.6878   20.427   7.5566   27.235   9.7081 -6.807570 12.30236 
1 1 1   23   29   10 o   25.505   6.2501   8.0043   3.6947   7.5967   4.4354   8.9282   6.6780   24.813   7.9281   26.197   9.6644 -1.383627 12.50021 
1 1 1   23   29   11 o   42.149   4.6590   18.865   3.7137   16.171   4.4636   24.924   6.6939   38.153   5.8496   46.145   7.2531 -7.991985 9.318037 
1 1 1   23   29   12 o   40.563   4.9118   18.248   3.6950   16.041   4.4792   22.950   6.5369   37.859   5.9156   43.267   7.8427 -5.408058 9.823516 
1 1 1   23   29   13 o   22.956   6.4326   6.4181   4.0247   7.0756   4.3991   3.0413   9.9692   23.614   7.9072   22.299   10.148 1.315172 12.86512 
1 1 1   23   29   14 o   18.757   5.9536   1.3560   4.2776   2.3151   4.8704  -1.8800   8.9461   18.171   7.7078   19.344   9.0758 -1.172844 11.90716 
1 1 1   23   29   15 o   17.914   5.5796   1.6220   3.7862   1.4374   4.7801   1.9328   6.2025   17.050   7.4400   18.779   8.3170 -1.729231 11.15914 
1 1 1   23   30    0 o   20.991   8.8010   2.4100   6.0547   17.604   11.581  -3.3058   7.1028   29.494   15.316   12.488   8.6740 0.000000 0.000000 
1 1 1   23   30    1 o   19.939   6.0226   2.3364   4.2556   1.9292   5.9443   2.7647   6.0952   19.524   8.4051   20.354   8.6278 -0.8307304 12.04512 
1 1 1   23   30    2 o   28.412   7.4438   10.725   5.3264   9.0995   11.191   11.201   6.0565   27.447   11.665   29.376   9.2508 -1.928970 14.88766 
1 1 1   23   30    3 o   25.695   6.9593   7.0625   4.8268   12.458   8.3426   4.3477   5.9179   29.853   10.823   21.537   8.7521 8.315554 13.91863 
1 1 1   23   30    4 o   36.544   6.7853   17.433   4.8141   18.597   8.5028   16.884   5.8403   36.039   10.885   37.048   8.1048 -1.008453 13.57065 
1 1 1   23   30    5 o   25.685   6.9811   7.9728   4.8393   9.9450   8.3214   6.9650   5.9487   27.272   10.611   24.097   9.0749 3.174833 13.96219 
1 1 1   23   30    6 o   37.514   7.3177   19.762   5.6863   18.584   8.4370   20.742   7.6971   35.807   10.848   39.221   9.8242 -3.413754 14.63540 
1 1 1   23   30    7 o   27.736   7.0931   9.6418   4.8269   13.962   8.4146   7.5228   5.8929   30.860   10.901   24.612   9.0787 6.248224 14.18613 
1 1 1   23   30    8 o   21.827   6.6643   2.9686   5.2321   6.8661   8.3351   0.4343   6.7212   24.643   10.247   19.012   8.5239 5.630474 13.32863 
1 1 1   23   30    9 o   18.745   5.4014   2.9026   2.4443   2.9018   2.6212   2.9085   6.7701   16.812   6.0692   20.678   8.9368 -3.866386 10.80286 
1 1 1   23   30   10 o   19.094   5.8541   2.4561   3.8913   3.7927   4.3402  -3.0215   8.7862   19.336   7.6280   18.851   8.8823 0.4849072 11.70813 
1 1 1   23   30   11 o   18.847   5.7610   2.2605   3.7514   1.9247   4.5349   2.9883   6.6767   17.447   7.4206   20.246   8.8142 -2.798897 11.52196 
1 1 1   23   30   12 o   23.422   6.1280   6.9100   3.6866   6.5444   4.5326   7.6247   6.3369   22.783   8.0051   24.061   9.2805 -1.278120 12.25595 
1 1 1   23   30   13 o   24.056   6.8665   6.6708   4.3836   4.7549   4.9806   13.256   9.2338   20.344   8.1251   27.768   11.072 -7.423872 13.73308 
1 1 1   23   31    0 o   23.681   9.9913   11.428   8.2079   8.9908   11.286   14.164   11.958   21.772   13.464   25.590   14.766 0.000000 0.000000 
1 1 1   23   31    1 o   44.071   6.9368   25.963   5.9613   26.521   8.4178   25.403   8.4433   44.706   9.6875   43.435   9.9313 1.271152 13.87365 
1 1 1   23   31    2 o   22.746   7.1147   3.2450   6.5700   6.3427   8.1843  -2.3692   11.018   24.185   10.111   21.307   10.012 2.878012 14.22944 
1 1 1   23   31    3 o   34.785   8.1526   18.945   6.6683   19.912   8.1903   17.042   11.485   37.485   10.506   32.085   12.469 5.400845 16.30518 
1 1 1   23   31    4 o   25.818   6.9145   8.3135   4.6771   10.213   8.2354   7.4091   5.6824   27.245   10.565   24.391   8.9232 2.854210 13.82902 
1 1 1   23   31    5 o   27.531   7.0727   9.3218   4.8607   15.486   8.4147   6.2349   5.9546   32.040   10.936   23.022   8.9720 9.017834 14.14548 
1 1 1   23   31    6 o   33.723   11.083   17.693   8.6428   17.693   8.6428  ?   ?    33.723   11.083  ?   ?       ?      ? 
1 1 1   23   31    7 o   27.446   7.3757   10.242   6.5312   18.648   8.7627  -0.2648   9.7966   34.228   11.160   20.665   9.6467 13.56355 14.75139 
1 1 1   23   31    8 o   19.536   6.2992   0.5538   5.3071   1.6778   8.6163  -0.1333   6.7367   20.805   9.4595   18.266   8.3208 2.539331 12.59832 
1 1 1   23   31    9 o   17.188   5.7275  -3.3801   5.1948  -7.3096   8.2188  -0.7657   6.7037   16.540   8.0094   17.835   8.1893 -1.295179 11.45491 
1 1 1   23   31   10 o   21.657   6.6615   4.3470   5.2255   7.2518   8.5368   2.6065   6.6080   23.682   10.130   19.631   8.6534 4.051605 13.32292 
1 1 1   23   32    0 o   37.714   11.342   27.413   8.6644   29.070   12.380   25.821   12.131   39.404   16.060   36.023   16.021 0.000000 0.000000 
1 1 1   23   32    1 o   19.968   6.4445  -0.4701   5.9077   5.3393   8.4233  -6.0941   8.2879   22.854   9.9239   17.083   8.2246 5.770660 12.88903 
1 1 1   23   32    2 o   23.198   7.4115   2.2951   6.8326  -2.6475   8.2630   12.981   12.150   18.434   8.6646   27.962   12.027 -9.528267 14.82302 
1 1 1   23   32    3 f   25.806   7.0988   7.6727   6.0236   16.545   8.4806  -1.3607   8.5571   32.346   10.979   19.265   9.0022 13.08103 14.19765 
1 1 1   23   32    4 o   17.483   5.8962  -4.8655   5.8066  -7.6912   8.4132  -2.2951   8.0241   16.625   8.0650   18.341   8.6033 -1.715878 11.79246 
1 1 1   23   32    5 o   19.389   6.5036  -2.6986   6.5820  -4.4544   8.4681  -0.0189   10.462   17.773   8.4973   21.006   9.8481 -3.232355 13.00727 
1 1 1   23   32    6 o   27.217   7.9231   11.797   6.8215   8.9567   8.7478   16.204   10.896   24.908   10.436   29.527   11.925 -4.619007 15.84624 
1 1 1   23   32    7 o   36.442   8.3663   23.546   6.8897   21.132   9.0021   26.960   10.705   34.981   11.307   37.903   12.335 -2.921486 16.73268 
1 1 1   24    0    0 o   22.695   9.1482   6.8809   6.3988   8.1787   8.0061   4.5856   10.647   23.650   12.607   21.740   13.260 0.000000 0.000000 
1 1 1   24    0    1 o  135.860   2.9680  185.380   8.0460  182.512   11.241  188.393   11.522  134.783   4.1787  136.938   4.2159 0.000000 0.000000 
1 1 1   24    0    2 o  124.851   3.5719  158.262   8.5382  161.592   10.752  152.576   14.049  126.788   4.2505  122.914   5.7418 0.000000 0.000000 
1 1 1   24    0    3 o   42.854   7.0677   18.862   5.0790   13.234   6.1251   31.250   9.0868   31.906   10.763   53.801   9.1637 0.000000 0.000000 
1 1 1   24    0    4 o  140.144   3.6115  197.832   9.6744  197.338   16.153  198.108   12.081  139.873   5.7956  140.416   4.3108 0.000000 0.000000 
1 1 1   24    0    5 o  291.252   5.7054  859.994   31.526  843.450   53.395  868.848   39.061  288.661   9.2698  293.844   6.6542 0.000000 0.000000 
1 1 1   24    0    6 o  149.903   3.0664  225.722   9.1748  231.144   13.035  220.398   12.916  151.697   4.3041  148.109   4.3686 0.000000 0.000000 
1 1 1   24    0    7 o  143.431   3.6063  204.198   9.7181  198.623   11.822  215.818   17.067  140.598   4.2124  146.264   5.8547 0.000000 0.000000 
1 1 1   24    0    8 o  218.672   5.2448  480.635   22.909  480.635   22.909  ?   ?   218.672   5.2448  ?   ?  0.000000 0.000000 
1 1 1   24    0    9 o  217.642   4.4626  480.576   18.560  489.120   23.239  465.528   30.841  220.584   5.2743  214.700   7.2002 0.000000 0.000000 
1 1 1   24    0   10 o  115.771   3.0193  134.866   6.9693  132.876   9.7630  136.934   9.9520  114.899   4.2613  116.644   4.2785 0.000000 0.000000 
1 1 1   24    0   11 o  159.798   4.0548  258.206   11.865  259.295   14.228  255.721   21.499  160.623   4.4364  158.973   6.7885 0.000000 0.000000 
1 1 1   24    0   12 o  132.278   3.0331  175.892   8.0037  179.986   11.472  172.009   11.172  133.780   4.2974  130.775   4.2814 0.000000 0.000000 
1 1 1   24    0   13 o  119.601   3.0404  143.940   7.2439  144.669   10.508  143.280   9.9994  119.873   4.3961  119.328   4.2013 0.000000 0.000000 
1 1 1   24    0   14 o   68.691   3.8849   47.815   5.2282   52.017   8.0286   44.721   6.8891   71.271   5.7039   66.111   5.2760 0.000000 0.000000 
1 1 1   24    0   15 o   51.107   6.1571   25.976   5.4236   34.851   10.091   22.370   6.4317   56.629   9.6758   45.584   7.6171 0.000000 0.000000 
1 1 1   24    0   16 f   61.294   4.2785   39.244   4.9336   37.614   8.1149   40.199   6.2138   59.917   6.9296   62.671   5.0204 0.000000 0.000000 
1 1 1   24    0   17 o   79.865   3.6469   64.860   5.6023   65.070   9.0912   64.732   7.1134   79.800   5.7563   79.929   4.4793 0.000000 0.000000 
1 1 1   24    0   18 o   35.269   9.0303   17.705   5.4414   14.100   12.783   18.502   6.0135   30.127   15.966   40.411   8.4423 0.000000 0.000000 
1 1 1   24    0   19 o   34.395   7.7616   15.572   4.6602   13.949   7.6988   16.511   5.8547   31.233   12.653   37.557   8.9924 0.000000 0.000000 
1 1 1   24    0   20 o   67.863   3.7631   46.878   4.8878   48.722   8.0247   45.790   6.1630   68.729   5.9221   66.997   4.6446 0.000000 0.000000 
1 1 1   24    0   21 o   89.348   3.0924   79.373   5.3186   87.048   8.8733   75.070   6.6445   92.544   4.8218   86.153   3.8731 0.000000 0.000000 
1 1 1   24    0   22 o   88.292   3.4706   79.341   6.0855   78.613   8.4540   80.125   8.7670   87.889   4.8403   88.694   4.9751 0.000000 0.000000 
1 1 1   24    0   23 o   38.162   6.5355   17.419   4.1406   16.729   6.9485   17.798   5.1561   36.008   11.061   40.315   6.9644 0.000000 0.000000 
1 1 1   24    0   24 o   54.790   4.1172   31.869   4.1110   30.745   7.1595   32.423   5.0212   53.498   6.8735   56.082   4.5345 0.000000 0.000000 
1 1 1   24    0   25 o   21.732   6.4167   7.6965   3.8587  -2.8891   7.8398   11.081   4.4328   13.885   9.4905   29.580   8.6388 0.000000 0.000000 
1 1 1   24    0   26 o   84.278   4.4921   76.039   5.6350   72.323   13.186   76.869   6.2328   81.583   8.2329   86.973   3.5965 0.000000 0.000000 
1 1 1   24    0   27 o   43.389   7.8463   24.530   4.3703   22.963   10.788   24.838   4.7801   38.282   14.866   48.495   5.0250 0.000000 0.000000 
1 1 1   24    0   28 f   54.749   6.9772   35.386   6.4611   36.066   11.075   35.036   7.9549   53.329   11.907   56.170   7.2762 0.000000 0.000000 
1 1 1   24    0   29 o   17.207   7.9358   1.6786   5.7847   6.6632   10.660  -0.4020   6.8870   20.568   12.882   13.846   9.2717 0.000000 0.000000 
1 1 1   24    0   30 o   13.994   9.9117  -6.7783   10.570  -6.7783   10.570  ?   ?    13.994   9.9117  ?   ?  0.000000 0.000000 
1 1 1   24    0   31 o   19.726   12.764   6.5673   11.472   6.5673   11.472  ?   ?    19.726   12.764  ?   ?  0.000000 0.000000 
1 1 1   24    1    0 o   51.987   5.7043   30.491   5.0306   35.221   6.5317   23.595   7.8871   58.438   5.6875   45.536   9.8897 0.000000 0.000000 
1 1 1   24    1    1 o   67.705   2.8448   46.091   3.8066   46.654   5.0294   45.335   5.8242   68.209   3.6868   67.201   4.3334 1.007202 5.689522 
1 1 1   24    1    2 f  228.850   3.1143  525.831   14.254  525.783   20.169  525.879   20.149  228.839   4.4067  228.861   4.4020 -0.2198792E-01 6.228676 
1 1 1   24    1    3 o  148.456   2.3021  221.076   6.7950  219.025   10.151  222.741   9.1466  147.813   3.4337  149.098   3.0673 -1.285507 4.604207 
1 1 1   24    1    4 o   89.236   2.6186   79.914   4.6679   81.064   6.4729   78.668   6.7377   89.913   3.5995   88.560   3.8041 1.352684 5.237135 
1 1 1   24    1    5 o  136.025   2.2763  186.136   6.1566  192.918   8.3616  178.106   9.0984  138.760   3.0130  133.290   3.4130 5.469772 4.552655 
1 1 1   24    1    6 o  127.063   2.5014  162.309   6.0891  163.343   7.6036  160.460   10.167  127.680   2.9776  126.446   4.0202 1.234200 5.002849 
1 1 1   24    1    7 o  139.753   2.2418  195.501   6.2198  193.564   8.2874  197.999   9.4117  138.981   2.9815  140.525   3.3487 -1.544464 4.483673 
1 1 1   24    1    8 o   35.808   5.0854   13.350   3.4962   12.625   4.6717   14.273   5.2710   34.722   6.9728   36.895   7.4043 -2.172379 10.17071 
1 1 1   24    1    9 o   86.114   2.4227   74.314   4.1596   75.159   6.1446   73.599   5.6515   86.556   3.5495   85.671   3.2984 0.8846130 4.845418 
1 1 1   24    1   10 o   44.440   4.0514   19.810   3.5795   20.902   5.4181   18.964   4.7683   45.505   5.9533   43.375   5.4966 2.130333 8.102744 
1 1 1   24    1   11 o  106.627   2.5846  114.100   5.5114  112.526   7.7370  115.722   7.8528  105.881   3.6537  107.373   3.6568 -1.492340 5.169281 
1 1 1   24    1   12 o   29.850   5.6658   7.4989   3.7587   16.629   6.2048   2.2064   4.7242   39.722   8.0909   19.978   7.9338 19.74468 11.33167 
1 1 1   24    1   13 o  130.282   2.1162  170.180   5.5134  167.162   7.7909  173.208   7.8033  129.123   3.0169  131.442   2.9683 -2.319580 4.232329 
1 1 1   24    1   14 o  128.079   2.4796  162.993   6.0768  170.398   10.311  159.053   7.5218  130.217   3.9592  125.940   2.9863 4.276527 4.959175 
1 1 1   24    1   15 o   91.399   2.2874   83.784   4.1797   81.676   5.8143   86.039   6.0126   90.211   3.2226   92.587   3.2470 -2.375977 4.574758 
1 1 1   24    1   16 o  115.062   2.2815  132.795   5.1928  132.309   6.8494  133.451   7.9631  114.845   2.9820  115.278   3.4539 -0.4327545 4.563084 
1 1 1   24    1   17 o  105.070   2.1726  110.838   4.5640  112.555   6.4035  109.065   6.5067  105.904   3.0233  104.237   3.1211 1.667130 4.345288 
1 1 1   24    1   18 f   62.721   3.2194   39.505   3.9992   32.395   5.4574   47.751   5.8772   56.621   4.8193   68.821   4.2700 -12.19945 6.438769 
1 1 1   24    1   19 f   88.182   2.2248   77.552   3.9091   70.939   5.2658   85.671   5.8343   84.027   3.1334   92.338   3.1592 -8.310417 4.449601 
1 1 1   24    1   20 o  142.068   2.1151  201.972   5.9911  192.569   8.0958  213.355   8.9076  138.444   2.9239  145.693   3.0570 -7.248840 4.230140 
1 1 1   24    1   21 o   57.714   3.8202   33.517   3.8777   32.979   4.5016   35.065   7.6345   57.108   3.9413   58.320   6.5453 -1.212357 7.640387 
1 1 1   24    1   22 o   56.705   2.8858   32.452   3.2673   30.686   4.4690   34.480   4.7890   55.057   4.0586   58.353   4.1035 -3.296295 5.771504 
1 1 1   24    1   23 o   95.202   2.2329   91.354   4.2070   92.593   6.4505   90.436   5.5497   95.700   3.3701   94.705   2.9300 0.9955902 4.465742 
1 1 1   24    1   24 o   51.041   2.8795   26.547   2.9392   26.721   4.1372   26.370   4.1764   51.217   4.0388   50.864   4.1054 0.3531418 5.759025 
1 1 1   24    1   25 o   32.356   4.6514   11.430   2.8884   11.970   4.3792   11.014   3.8428   32.919   6.8754   31.793   6.2667 1.126312 9.302860 
1 1 1   24    1   26 o   43.030   3.6905   19.089   3.1285   15.020   4.1771   24.287   4.7216   37.768   5.5300   48.291   4.8886 -10.52379 7.381030 
1 1 1   24    1   27 o   21.328   5.0179   4.4038   2.8128   7.9017   3.8979   0.6035   4.0629   26.309   7.2007   16.347   6.9904 9.961491 10.03575 
1 1 1   24    1   28 o   52.142   4.3625   29.724   4.5406   27.696   6.4075   31.769   6.4352   50.199   6.3821   54.084   5.9493 -3.884804 8.724943 
1 1 1   24    1   29 o   34.648   7.2003   17.046   5.2984   18.493   6.1158   12.693   10.609   39.146   8.0870   30.149   11.916 8.997005 14.40066 
1 1 1   24    1   30 o   22.502   7.3459   0.5098   7.7891  -1.8372   11.280   2.6486   10.769   21.701   10.183   23.304   10.590 -1.602974 14.69173 
1 1 1   24    1   31 o   28.757   8.3753   13.943   7.7889   14.279   10.692   13.563   11.370   29.077   11.784   28.438   11.905 0.6392746 16.75069 
1 1 1   24    1   32 o   30.239   12.236   0.0000   0.0000  ?   ?    18.634   11.504  ?   ?    30.239   12.236      ?      ? 
1 1 1   24    2    0 o  123.870   4.2059  154.515   10.232  151.808   13.378  158.331   15.884  122.657   5.4767  125.083   6.3847 0.000000 0.000000 
1 1 1   24    2    1 o   92.173   2.8369   84.910   5.1283   83.583   6.6081   86.920   8.1319   91.300   3.6189   93.047   4.3698 -1.746796 5.673727 
1 1 1   24    2    2 o  119.119   2.4114  142.235   5.7449  143.532   8.1431  140.949   8.1059  119.661   3.4026  118.577   3.4180 1.083038 4.822881 
1 1 1   24    2    3 o  144.500   2.4248  209.311   7.0076  207.991   9.8723  210.651   9.9487  144.041   3.4269  144.959   3.4315 -0.9177856 4.849655 
1 1 1   24    2    4 o  107.568   2.2964  116.112   4.8861  116.958   6.4627  114.983   7.4653  108.045   2.9908  107.092   3.4854 0.9526520 4.592704 
1 1 1   24    2    5 o  311.691   4.2786  975.518   25.042  968.541   30.505  989.937   43.853  310.405   4.9137  312.977   7.0057 -2.572083 8.557152 
1 1 1   24    2    6 o  204.174   3.0242  417.590   11.696  415.479   14.376  421.722   20.113  203.547   3.5313  204.802   4.9104 -1.255569 6.048375 
1 1 1   24    2    7 o  125.698   2.0996  157.674   5.2668  168.975   7.7637  148.039   7.1686  129.851   2.9895  121.544   2.9490 8.306374 4.199195 
1 1 1   24    2    8 o  193.866   2.4200  376.903   9.3825  380.344   13.370  373.563   13.170  194.736   3.4327  192.996   3.4121 1.740372 4.840053 
1 1 1   24    2    9 o  109.053   2.2480  119.537   4.8810  122.870   6.6510  115.646   7.1855  110.720   3.0035  107.386   3.3456 3.333740 4.496044 
1 1 1   24    2   10 o  187.170   2.9258  339.788   9.9760  323.718   11.746  381.373   18.896  179.665   3.2690  194.675   4.8532 -15.01001 5.851521 
1 1 1   24    2   11 o  155.945   2.3551  242.528   7.2344  251.945   11.348  236.081   9.3900  158.442   3.5811  153.448   3.0597 4.994690 4.710189 
1 1 1   24    2   12 o  173.440   2.8330  302.777   9.2151  300.401   16.091  303.937   11.241  172.796   4.6562  174.084   3.2286 -1.287338 5.666036 
1 1 1   24    2   13 o  129.090   2.2201  166.895   5.7016  169.247   8.5403  165.004   7.6581  129.892   3.2875  128.289   2.9847 1.603226 4.440274 
1 1 1   24    2   14 o  139.229   2.2734  193.604   6.2721  200.778   9.6163  188.293   8.2743  141.437   3.3995  137.022   3.0193 4.415039 4.546772 
1 1 1   24    2   15 o  141.693   2.1477  201.409   6.0858  198.366   8.5701  204.504   8.6437  140.612   3.0474  142.775   3.0270 -2.162140 4.295327 
1 1 1   24    2   16 f   33.018   6.0534   11.111   3.9171   13.745   6.5453   9.6409   4.8894   35.866   9.1052   30.170   7.9792 5.695427 12.10670 
1 1 1   24    2   17 o   56.767   3.2814   32.308   3.7022   27.581   5.0467   37.816   5.4476   52.277   4.8269   61.256   4.4466 -8.978638 6.562802 
1 1 1   24    2   18 o   54.107   3.2223   28.579   3.4275   36.797   5.4183   23.096   4.4255   60.386   4.4863   47.828   4.6266 12.55890 6.444553 
1 1 1   24    2   19 o   90.345   2.2452   82.173   4.0486   85.246   5.6199   78.858   5.8373   92.121   3.0503   88.569   3.2953 3.552292 4.490398 
1 1 1   24    2   20 o  124.443   2.0900  155.713   5.1983  159.906   7.2930  151.383   7.4115  126.160   2.8904  122.726   3.0195 3.434296 4.179939 
1 1 1   24    2   21 o   59.183   3.8660   37.907   3.9416   40.374   4.6309   31.422   7.5090   63.233   3.6618   55.133   6.8099 8.099392 7.731969 
1 1 1   24    2   22 o   70.905   2.2925   50.552   3.2298   49.638   4.3105   51.723   4.8769   70.205   3.0700   71.605   3.4054 -1.400360 4.584939 
1 1 1   24    2   23 o   68.968   2.4627   48.249   3.3866   46.281   4.9211   50.019   4.6676   67.592   3.6403   70.345   3.3176 -2.752838 4.925301 
1 1 1   24    2   24 f   68.504   2.3583   47.233   3.2190   51.018   4.8138   44.171   4.3293   70.956   3.3921   66.052   3.2772 4.903976 4.716625 
1 1 1   24    2   25 o   60.797   2.4629   37.479   2.9857   33.679   4.0876   41.826   4.3715   57.485   3.5553   64.110   3.4094 -6.624893 4.925887 
1 1 1   24    2   26 o   60.119   2.6368   37.075   3.1637   39.767   4.4729   34.380   4.4754   62.359   3.5864   57.878   3.8663 4.481224 5.273559 
1 1 1   24    2   27 o   15.439   4.6940  -0.5549   2.7898   2.3789   3.9064  -3.6087   3.9855   18.059   7.2010   12.819   6.0233 5.239307 9.387989 
1 1 1   24    2   28 o   21.325   6.1710   3.6291   4.1879   3.8688   5.7839   3.3649   6.0718   21.424   8.6732   21.226   8.7807 0.1980877 12.34200 
1 1 1   24    2   29 o   19.960   6.3139   0.2769   5.2480   3.6055   6.0270 -10.1610   10.673   21.104   8.7404   18.816   9.1142 2.287899 12.62790 
1 1 1   24    2   30 o   37.562   7.4163   19.528   5.3350   19.026   6.1095   21.141   10.948   39.281   8.0539   35.844   12.455 3.436935 14.83256 
1 1 1   24    2   31 o   22.596   10.456   0.0000   0.0000  ?   ?    2.4415   11.191  ?   ?    22.596   10.456      ?      ? 
1 1 1   24    2   32 f   30.632   12.415   0.0000   0.0000  ?   ?    19.881   11.868  ?   ?    30.632   12.415      ?      ? 
1 1 1   24    3    0 o  142.208   3.7295  202.616   9.6424  201.146   11.469  206.162   17.809  141.530   4.0591  142.885   6.2578 0.000000 0.000000 
1 1 1   24    3    1 o   95.775   2.4876   91.795   4.7590   98.397   6.8836   85.750   6.5868   99.070   3.4741   92.479   3.5612 6.591614 4.975121 
1 1 1   24    3    2 f  168.813   2.4007  285.219   8.0234  282.554   10.596  288.799   12.284  167.918   3.1551  169.708   3.6191 -1.789658 4.801299 
1 1 1   24    3    3 o   85.551   2.6566   73.322   4.5341   66.346   6.2982   80.826   6.5327   81.324   3.8722   89.778   3.6383 -8.453522 5.313294 
1 1 1   24    3    4 o  167.577   2.5583  281.546   8.5731  285.289   12.244  277.946   12.007  168.667   3.6298  166.486   3.6061 2.181763 5.116553 
1 1 1   24    3    5 o  205.945   2.5091  425.282   10.334  427.988   14.698  422.635   14.533  206.592   3.5572  205.298   3.5396 1.293121 5.018173 
1 1 1   24    3    6 o  165.347   2.4102  273.576   7.8800  270.510   10.365  277.776   12.131  164.283   3.1545  166.410   3.6448 -2.127426 4.820321 
1 1 1   24    3    7 o   75.006   2.6809   55.923   3.9791   53.020   5.2051   60.006   6.1721   72.700   3.5798   77.312   3.9917 -4.611938 5.361802 
1 1 1   24    3    8 o  199.526   2.4584  399.312   9.8103  401.101   13.906  397.540   13.841  199.970   3.4771  199.081   3.4763 0.8894958 4.916842 
1 1 1   24    3    9 o   38.967   4.6048   15.545   3.4354   11.414   4.6684   20.425   5.0738   32.923   7.2837   45.011   5.6362 -12.08752 9.209700 
1 1 1   24    3   10 o   86.713   2.6516   76.329   4.4940   79.919   5.8510   71.163   7.0179   89.267   3.2773   84.159   4.1694 5.107651 5.303264 
1 1 1   24    3   11 o   93.130   2.2737   87.024   4.2326   85.551   6.0571   88.429   5.9168   92.354   3.2793   93.906   3.1504 -1.551460 4.547396 
1 1 1   24    3   12 o  105.634   3.3985  112.431   5.8368  112.098   12.744  112.520   6.5659  105.336   6.0494  105.933   3.0991 -0.5965500 6.797060 
1 1 1   24    3   13 o   79.144   2.9071   63.260   4.5687   59.898   6.7712   66.070   6.1901   77.176   4.3869   81.111   3.8159 -3.934212 5.814232 
1 1 1   24    3   14 o  129.606   2.1412  168.360   5.5483  173.302   7.9736  163.721   7.7254  131.448   3.0330  127.764   3.0233 3.684143 4.282431 
1 1 1   24    3   15 o  112.770   2.1706  127.601   4.8954  127.090   6.9519  128.103   6.8946  112.544   3.0886  112.996   3.0508 -0.4520111 4.341281 
1 1 1   24    3   16 o  104.468   2.2194  109.407   4.6347  104.815   6.4447  114.326   6.6699  102.199   3.1530  106.739   3.1244 -4.539940 4.438859 
1 1 1   24    3   17 o  156.468   2.5466  246.010   7.9660  236.367   11.153  256.052   11.382  153.331   3.6369  159.605   3.5655 -6.273911 5.093161 
1 1 1   24    3   18 o   65.422   2.8556   43.310   3.7191   46.098   5.1356   40.235   5.3930   67.674   3.7943   63.170   4.2686 4.504150 5.711235 
1 1 1   24    3   19 o   99.821   2.1685   99.506   4.3162   91.491   5.8460  109.110   6.3994   95.429   3.0630  104.212   3.0704 -8.783447 4.336955 
1 1 1   24    3   20 o  129.164   2.4850  168.036   6.4027  167.747   9.3955  168.287   8.7485  129.027   3.6409  129.302   3.3830 -0.2742462 4.969998 
1 1 1   24    3   21 o   67.457   3.4122   46.277   4.5958   46.225   6.3186   46.334   6.6968   67.450   4.6839   67.464   4.9633 -0.1418304E-01 6.824438 
1 1 1   24    3   22 o   49.450   3.8664   26.583   3.5200   20.320   5.8472   30.144   4.4084   44.339   6.5937   54.560   4.0399 -10.22101 7.732869 
1 1 1   24    3   23 o   49.407   3.0468   24.924   2.9959   27.856   4.2530   22.036   4.2210   52.349   4.0622   46.465   4.5421 5.883488 6.093577 
1 1 1   24    3   24 o   56.450   2.7333   32.633   3.0656   29.348   4.4262   35.662   4.2500   53.633   4.1263   59.266   3.5856 -5.632938 5.466519 
1 1 1   24    3   25 o   53.325   2.7094   29.048   2.8786   25.758   3.9959   32.598   4.1506   50.142   3.9846   56.509   3.6725 -6.367718 5.418848 
1 1 1   24    3   26 o   74.082   2.4284   56.034   3.5975   55.052   5.0367   57.056   5.1403   73.422   3.4299   74.743   3.4386 -1.320465 4.856808 
1 1 1   24    3   27 o   19.133   5.1548   2.6650   2.9831   5.6197   4.0799  -0.7292   4.3728   22.620   7.6150   15.647   6.9497 6.973132 10.30953 
1 1 1   24    3   28 o   52.989   6.2297   35.523   4.1923   36.404   4.5276   30.227   11.101   59.283   3.8186   46.696   11.860 12.58744 12.45940 
1 1 1   24    3   29 f   51.813   6.7588   40.666   5.8298   48.400   6.8718   20.808   11.012   67.100   5.1206   36.526   12.510 30.57374 13.51762 
1 1 1   24    3   30 o   22.482   6.8280   4.4133   5.0269   4.9401   5.7105   2.5994   10.596   21.785   8.7002   23.179   10.526 -1.394207 13.65595 
1 1 1   24    3   31 f   23.181   10.697   0.0000   0.0000  ?   ?    3.4403   11.606  ?   ?    23.181   10.697      ?      ? 
1 1 1   24    4    0 o   45.495   6.2124   23.539   4.8612   25.498   6.3179   20.697   7.6107   49.090   6.6227   41.899   10.513 0.000000 0.000000 
1 1 1   24    4    1 o  251.639   2.9021  635.100   14.599  623.706   20.279  647.356   21.033  249.306   4.0672  253.973   4.1408 -4.666519 5.804120 
1 1 1   24    4    2 o  154.668   2.1560  239.681   6.6690  242.380   9.4671  237.022   9.3960  155.533   3.0434  153.803   3.0545 1.729767 4.311929 
1 1 1   24    4    3 o  196.505   2.4274  387.101   9.5397  385.418   13.429  388.815   13.555  196.075   3.4244  196.934   3.4414 -0.8598175 4.854859 
1 1 1   24    4    4 o  287.613   3.2486  830.980   18.686  826.502   26.278  835.561   26.577  286.833   4.5807  288.393   4.6078 -1.559998 6.497278 
1 1 1   24    4    5 o  138.557   2.1045  192.157   5.8288  200.216   8.3995  184.671   8.0951  141.356   2.9711  135.757   2.9815 5.599091 4.209080 
1 1 1   24    4    6 o   84.942   2.3591   72.368   4.0063   74.337   5.6513   70.378   5.6803   86.108   3.2815   83.776   3.3902 2.331886 4.718192 
1 1 1   24    4    7 o  185.827   2.6952  346.579   10.016  347.872   14.121  345.271   14.210  186.179   3.7922  185.475   3.8308 0.7041321 5.390378 
1 1 1   24    4    8 o   30.846   5.3577   10.035   3.2857   10.702   4.6473   9.3685   4.6459   31.866   7.4231   29.825   7.7276 2.040962 10.71531 
1 1 1   24    4    9 o  137.199   2.3284  186.682   6.2586  178.936   8.0042  198.870   10.040  133.610   2.9953  140.787   3.5656 -7.177200 4.656746 
1 1 1   24    4   10 o  113.458   2.1208  128.811   4.8048  133.059   7.0373  125.101   6.5762  115.202   3.0543  111.714   2.9433 3.487831 4.241696 
1 1 1   24    4   11 o   78.867   2.6103   62.403   4.0905   62.741   6.1530   62.135   5.4757   79.041   3.8923   78.692   3.4792 0.3489685 5.220616 
1 1 1   24    4   12 o  154.642   3.0889   0.0000   0.0000  ?   ?   239.787   9.5534  ?   ?   154.642   3.0889      ?      ? 
1 1 1   24    4   13 o  117.254   2.4045  137.307   5.6172  130.928   7.5577  145.180   8.3960  114.237   3.3079  120.271   3.4905 -6.034492 4.808918 
1 1 1   24    4   14 o  128.097   2.2994  162.707   5.7933  154.525   7.4600  175.138   9.1953  124.121   3.0051  132.073   3.4811 -7.951744 4.598835 
1 1 1   24    4   15 o   88.964   2.3559   79.433   4.1890   83.564   5.9812   75.456   5.8688   91.239   3.2777   86.689   3.3850 4.549889 4.711863 
1 1 1   24    4   16 o   68.643   2.8138   47.508   3.8509   49.315   5.3068   45.498   5.5967   70.043   3.7882   67.242   4.1616 2.801643 5.627602 
1 1 1   24    4   17 o   92.139   2.4736   84.936   4.5322   88.880   6.8443   81.857   6.0484   94.015   3.6400   90.262   3.3504 3.752548 4.947227 
1 1 1   24    4   18 o  168.024   2.4362  282.800   8.0744  277.648   10.536  290.133   12.570  166.247   3.1687  169.802   3.7013 -3.555420 4.872366 
1 1 1   24    4   19 o   77.280   2.8011   61.021   4.1909   63.790   5.3691   56.704   6.7045   79.638   3.3710   74.921   4.4744 4.717354 5.602112 
1 1 1   24    4   20 o  127.771   2.1112  164.183   5.3933  168.083   7.6006  160.227   7.6543  129.310   2.9389  126.231   3.0318 3.078964 4.222463 
1 1 1   24    4   21 o   65.376   2.9518   42.369   3.7040   40.183   4.5780   46.512   6.3025   63.087   3.6283   67.666   4.6571 -4.578510 5.903628 
1 1 1   24    4   22 o   43.398   4.0181   18.861   3.3946   21.314   5.5998   17.436   4.2683   45.481   6.1562   41.316   5.1654 4.164879 8.036207 
1 1 1   24    4   23 o   46.760   3.2339   22.232   3.0172   23.899   4.4559   20.821   4.1001   48.364   4.6067   45.156   4.5399 3.207973 6.467778 
1 1 1   24    4   24 o   38.646   4.0419   16.096   2.9455   13.810   4.5451   17.751   3.8677   35.714   6.6117   41.578   4.6511 -5.863602 8.083757 
1 1 1   24    4   25 o   59.696   3.6609   37.203   3.6610   36.977   7.6068   37.272   4.1766   58.907   6.4566   60.486   3.4525 -1.578693 7.321713 
1 1 1   24    4   26 o   33.720   4.7736   12.683   3.1068   13.112   4.3900   12.252   4.3973   34.371   6.6226   33.070   6.8767 1.301128 9.547171 
1 1 1   24    4   27 o   65.098   2.6477   43.732   3.4400   45.394   4.7781   41.943   4.9566   66.459   3.5948   63.737   3.8883 2.722099 5.295424 
1 1 1   24    4   28 o   43.503   6.7096   24.105   3.9738   24.348   4.2447   22.381   11.306   48.197   4.4034   38.808   12.676 9.389408 13.41928 
1 1 1   24    4   29 o   23.243   6.6834   5.3043   5.2267   8.5536   5.9009  -6.5289   11.261   26.109   9.1376   20.377   9.7557 5.732222 13.36672 
1 1 1   24    4   30 o   31.014   7.4140   14.454   5.7605   16.626   6.8295   9.0995   10.724   35.245   9.4802   26.782   11.402 8.463083 14.82807 
1 1 1   24    5    0 o  199.141   3.4616  398.337   13.765  400.103   19.294  396.507   19.646  199.601   4.8394  198.680   4.9508 0.000000 0.000000 
1 1 1   24    5    1 o   79.221   2.4143   62.886   3.8224   59.519   5.3462   66.408   5.4671   77.049   3.4694   81.392   3.3585 -4.343620 4.828631 
1 1 1   24    5    2 o  287.690   3.2463  830.877   18.669  815.061   25.910  847.954   26.924  284.856   4.5479  290.523   4.6337 -5.666321 6.492635 
1 1 1   24    5    3 o  237.312   2.7713  565.069   13.153  566.644   18.635  563.505   18.568  237.641   3.9208  236.983   3.9175 0.6585083 5.542505 
1 1 1   24    5    4 o  144.044   2.1386  207.880   6.1597  206.214   8.6083  209.628   8.8177  143.455   3.0003  144.633   3.0483 -1.178009 4.277180 
1 1 1   24    5    5 o  156.517   2.1811  245.330   6.8240  239.538   9.4662  251.597   9.8462  154.598   3.0615  158.437   3.1073 -3.838516 4.362157 
1 1 1   24    5    6 o  178.057   2.4924  315.248   8.7261  303.633   11.256  332.743   13.815  174.025   3.2340  182.088   3.7934 -8.062851 4.984797 
1 1 1   24    5    7 o  160.060   2.3626  255.545   7.4655  248.726   9.7433  265.240   11.618  157.520   3.0927  162.600   3.5725 -5.079819 4.725241 
1 1 1   24    5    8 o  129.090   2.6435  167.124   6.3106  166.933   7.5940  167.549   11.344  129.059   2.9421  129.122   4.3928 -0.6230164E-01 5.287041 
1 1 1   24    5    9 o   63.893   3.2550   42.065   3.9938   45.226   5.1059   37.081   6.4103   67.120   3.8036   60.666   5.2832 6.453289 6.509994 
1 1 1   24    5   10 o  246.027   3.0817  608.823   15.032  606.254   22.784  610.803   20.003  245.480   4.6406  246.575   4.0562 -1.094482 6.163453 
1 1 1   24    5   11 o  175.137   2.4501  306.304   8.4764  316.845   13.152  298.815   11.086  177.660   3.7014  172.613   3.2112 5.047256 4.900239 
1 1 1   24    5   12 o   85.799   2.3277   73.677   3.9875   67.974   5.5089   79.954   5.7793   82.314   3.3462   89.283   3.2365 -6.969131 4.655359 
1 1 1   24    5   13 o  116.573   2.4082  135.092   5.4611  141.839   8.9124  131.035   6.9105  118.837   3.7498  114.309   3.0227 4.528717 4.816435 
1 1 1   24    5   14 o   80.519   2.6325   65.060   4.2116   65.860   6.3461   64.430   5.6301   80.940   3.9203   80.098   3.5145 0.8418350 5.265009 
1 1 1   24    5   15 o   77.081   2.4741   59.360   3.7997   52.641   5.1867   67.142   5.5821   72.390   3.5825   81.772   3.4132 -9.381523 4.948148 
1 1 1   24    5   16 o  106.253   2.1683  113.006   4.6018  120.208   6.7025  106.583   6.3294  109.448   3.0620  103.058   3.0708 6.390236 4.336523 
1 1 1   24    5   17 o  121.255   2.4926  146.886   6.0230  165.095   8.9008  131.505   8.1803  128.152   3.4727  114.357   3.5767 13.79583 4.985217 
1 1 1   24    5   18 o   96.499   2.4089   95.055   4.5671  103.719   6.1031   84.029   6.8849  101.631   3.0026   91.368   3.7677 10.26305 4.817784 
1 1 1   24    5   19 o  144.059   3.0480  216.356   7.7902  225.126   9.2193  194.460   14.567  149.670   3.0799  138.447   5.2608 11.22267 6.096056 
1 1 1   24    5   20 o   80.899   2.4736   66.195   3.9625   67.704   5.2810   64.251   5.9939   82.006   3.2199   79.791   3.7560 2.214615 4.947266 
1 1 1   24    5   21 o   58.234   2.6872   33.785   3.0859   42.810   4.6476   26.668   4.1269   65.128   3.5680   51.340   4.0192 13.78850 5.374437 
1 1 1   24    5   22 o   43.102   5.0249   21.945   3.7089   14.272   6.4371   25.758   4.5378   35.886   8.9815   50.318   4.5090 -14.43256 10.04979 
1 1 1   24    5   23 o   34.853   4.1778   12.783   2.8341   11.250   3.9693   14.376   4.0478   32.361   6.3595   37.344   5.4196 -4.983345 8.355548 
1 1 1   24    5   24 o   91.260   2.0447   84.038   3.7236   92.315   5.3846   76.453   5.1548   95.584   2.8167   86.937   2.9647 8.646927 4.089414 
1 1 1   24    5   25 o   20.174   5.4272   3.2855   2.9315   4.8480   4.8978   2.4132   3.6595   22.402   8.2741   17.947   7.0255 4.454607 10.85438 
1 1 1   24    5   26 o   25.574   5.1672   7.2651   2.9527   10.675   4.2147   3.9789   4.1379   30.726   7.0108   20.422   7.5927 10.30405 10.33441 
1 1 1   24    5   27 o   25.414   5.6324   7.2119   3.1827   5.5131   4.1496   9.6393   4.9602   22.376   7.6786   28.451   8.2422 -6.074865 11.26482 
1 1 1   24    5   28 o   72.490   3.5182   54.188   5.1006   54.188   5.1006  ?   ?    72.490   3.5182  ?   ?       ?      ? 
1 1 1   24    5   29 o   44.939   7.1797   28.247   5.5008   29.223   6.1979   24.626   11.939   51.290   6.0421   38.589   13.026 12.70055 14.35936 
1 1 1   24    5   30 o   31.690   7.9867   13.387   5.8913   10.244   6.9446   21.454   11.127   27.511   9.8840   35.870   12.548 -8.359215 15.97333 
1 1 1   24    5   31 o   31.206   8.0986   14.935   6.1276   13.026   7.1620   20.149   11.836   29.684   10.089   32.728   12.671 -3.043768 16.19721 
1 1 1   24    6    0 f   69.539   3.8923   50.157   5.2401   54.262   6.9702   44.822   7.9468   73.100   4.8101   65.979   6.1206 0.000000 0.000000 
1 1 1   24    6    1 o  123.860   2.0959  153.708   5.1918  154.535   7.3747  152.895   7.3103  124.190   2.9691  123.530   2.9589 0.6600113 4.191765 
1 1 1   24    6    2 o  100.606   2.1841  101.449   4.3932   98.152   6.2022  104.769   6.2237   98.962   3.1336  102.250   3.0434 -3.287827 4.368273 
1 1 1   24    6    3 o  167.876   2.2516  282.479   7.5597  283.424   10.731  281.547   10.652  168.154   3.1907  167.598   3.1778 0.5560303 4.503218 
1 1 1   24    6    4 o  192.064   2.4053  369.258   9.2291  356.825   12.688  383.230   13.449  188.642   3.3629  195.485   3.4400 -6.842941 4.810668 
1 1 1   24    6    5 o  194.342   2.4238  378.707   9.4196  383.937   13.455  373.679   13.192  195.657   3.4383  193.029   3.4171 2.628143 4.847558 
1 1 1   24    6    6 o  106.744   2.1529  114.187   4.5939  113.499   6.3868  114.923   6.6125  106.415   3.0009  107.074   3.0878 -0.6583710 4.305806 
1 1 1   24    6    7 o  137.443   2.3390  188.191   6.3227  182.881   8.1742  196.100   9.9758  135.076   3.0258  139.809   3.5677 -4.733154 4.677985 
1 1 1   24    6    8 o   88.030   2.8319   74.303   4.5647   69.545   5.3773   86.576   8.6354   83.279   3.2285   92.781   4.6536 -9.502083 5.663894 
1 1 1   24    6    9 o  109.354   2.2404  119.020   4.8680  127.500   7.4061  112.568   6.4593  112.747   3.2844  105.961   3.0480 6.785530 4.480774 
1 1 1   24    6   10 o  141.510   2.2638  201.095   6.3688  198.290   9.5051  203.380   8.5795  140.590   3.3805  142.430   3.0118 -1.839752 4.527529 
1 1 1   24    6   11 o   65.486   2.8069   43.090   3.6749   44.135   5.1757   42.027   5.2187   66.292   3.9037   64.680   4.0343 1.611763 5.613748 
1 1 1   24    6   12 o   96.513   2.2353   93.385   4.3136   94.990   6.1884   91.869   6.0159   97.318   3.1795   95.709   3.1428 1.609062 4.470620 
1 1 1   24    6   13 o   59.826   3.6299   35.823   4.1514   37.029   7.0378   35.179   5.1411   60.520   5.8144   59.131   4.3472 1.389526 7.259851 
1 1 1   24    6   14 o   63.723   2.9795   40.914   3.7792   40.294   5.6014   41.432   5.1202   63.258   4.4274   64.187   3.9885 -0.9285774 5.959048 
1 1 1   24    6   15 o  117.830   2.3010  137.029   5.3272  151.483   8.5195  127.749   6.8262  122.817   3.4684  112.843   3.0247 9.973869 4.601965 
1 1 1   24    6   16 f   65.229   2.7977   43.031   3.6243   37.377   5.1429   48.609   5.1084   60.923   4.2208   69.535   3.6732 -8.612228 5.595368 
1 1 1   24    6   17 o   72.334   2.7241   52.679   3.9364   52.493   5.6989   52.849   5.4436   72.199   3.9467   72.468   3.7559 -0.2684326 5.448182 
1 1 1   24    6   18 o   93.665   2.3709   88.126   4.3953   87.672   5.8059   88.734   6.7270   93.418   3.1075   93.911   3.5816 -0.4931564 4.741735 
1 1 1   24    6   19 o   57.763   3.1302   33.792   3.5449   34.092   4.5935   33.350   5.5740   58.143   3.9502   57.383   4.8569 0.7596779 6.260446 
1 1 1   24    6   20 o   58.261   2.8298   34.482   3.2816   36.707   4.5293   32.023   4.7610   60.287   3.7564   56.235   4.2332 4.052177 5.659542 
1 1 1   24    6   21 f   45.292   3.4202   21.016   3.0648   22.100   4.1142   19.665   4.5939   46.679   4.4069   43.906   5.2315 2.773251 6.840314 
1 1 1   24    6   23 o   57.560   3.0228   34.083   3.3620   34.998   4.2743   32.598   5.4445   58.737   3.6385   56.383   4.8282 2.354427 6.045638 
1 1 1   24    6   24 o   40.159   3.4434   16.688   2.7473   16.883   3.6945   16.448   4.1091   40.501   4.5611   39.817   5.1599 0.6836853 6.886810 
1 1 1   24    6   25 o   27.640   4.9005   8.4920   2.7186   10.062   3.9529   7.0829   3.7449   30.095   6.7366   25.185   7.1189 4.909227 9.801030 
1 1 1   24    6   26 o   48.868   3.7702   23.945   3.5713   20.343   4.4317   30.617   6.0314   44.029   5.0327   53.707   5.6151 -9.677891 7.540383 
1 1 1   24    6   27 o   53.370   3.2798   30.422   3.4260   33.388   4.5667   26.603   5.1815   56.712   4.0262   50.027   5.1787 6.685570 6.559645 
1 1 1   24    6   28 o   29.455   7.6631   10.073   5.2847   8.4099   6.0700   15.283   10.743   26.313   9.2619   32.597   12.211 -6.283545 15.32625 
1 1 1   24    6   29 o   27.229   7.2929   10.100   5.6486   12.143   6.6376   4.7346   10.756   29.981   9.7106   24.478   10.883 5.503057 14.58571 
1 1 1   24    6   30 o   38.913   7.6642   19.617   5.7266   15.616   6.7463   29.933   10.832   33.840   9.5516   43.985   11.989 -10.14539 15.32833 
1 1 1   24    6   31 o   39.413   7.9678   22.263   6.0914   18.839   7.1684   31.161   11.555   36.501   9.6651   42.324   12.670 -5.822338 15.93550 
1 1 1   24    7    0 o  376.565   5.8962  1431.43   44.351  1449.68   63.380  1413.92   62.084  378.905   8.3727  374.225   8.3042 0.000000 0.000000 
1 1 1   24    7    1 o  128.694   2.0993  165.963   5.4031  168.167   7.6644  163.786   7.6180  129.544   2.9582  127.844   2.9794 1.700264 4.198566 
1 1 1   24    7    2 o   78.021   2.4959   61.059   3.8944   60.600   5.5259   61.513   5.4893   77.728   3.5547   78.314   3.5047 -0.5862732 4.991830 
1 1 1   24    7    3 o  132.821   2.1277  176.741   5.6509  173.725   7.8920  179.915   8.0950  131.659   2.9971  133.982   3.0209 -2.322632 4.255444 
1 1 1   24    7    4 o  292.952   3.3032  862.704   19.351  853.217   27.068  872.621   27.674  291.314   4.6458  294.590   4.6970 -3.276428 6.606467 
1 1 1   24    7    5 o  101.172   2.1635  102.529   4.3757   98.546   6.1053  106.735   6.2747   99.152   3.0788  103.192   3.0403 -4.040924 4.326900 
1 1 1   24    7    6 o   96.902   2.4001   93.053   4.5750   88.343   5.8929  100.200   7.2587   93.873   3.1387   99.932   3.6318 -6.059044 4.800172 
1 1 1   24    7    7 o   82.446   2.7144   68.466   4.4443   70.372   5.9906   66.134   6.6281   83.747   3.5766   81.145   4.0841 2.602158 5.428835 
1 1 1   24    7    8 o   36.754   4.6458   13.579   3.2919   18.278   5.0479   10.101   4.3423   42.547   5.9322   30.961   7.1514 11.58630 9.291578 
1 1 1   24    7    9 o  228.451   3.1263  522.289   14.238  495.458   19.219  554.927   21.198  222.004   4.3285  234.897   4.5121 -12.89246 6.252605 
1 1 1   24    7   10 o   97.616   2.2358   95.349   4.3602   90.927   5.9993  100.300   6.3479   95.223   3.1501  100.009   3.1737 -4.785606 4.471625 
1 1 1   24    7   11 o   93.795   2.2395   88.131   4.1987   92.051   6.0491   84.488   5.8325   95.806   3.1570   91.784   3.1773 4.021675 4.479026 
1 1 1   24    7   12 o   52.870   3.3707   28.177   3.5567   30.376   5.0450   26.005   5.0150   54.935   4.5918   50.804   4.9357 4.131660 6.741306 
1 1 1   24    7   13 o   74.155   3.1082   56.017   4.4436   52.744   7.2123   58.020   5.6416   72.318   4.9865   75.992   3.7120 -3.673637 6.216435 
1 1 1   24    7   14 o   60.255   3.0422   36.567   3.6634   38.123   5.1728   35.001   5.1887   61.551   4.2020   58.959   4.4003 2.591919 6.084354 
1 1 1   24    7   15 o  154.559   2.3622  239.922   7.2379  239.339   10.979  240.370   9.6261  154.351   3.5564  154.766   3.1099 -0.4155426 4.724334 
1 1 1   24    7   16 o  116.741   2.5143  139.081   5.6870  128.048   9.0579  146.260   7.3067  112.776   4.0158  120.706   3.0266 -7.929337 5.028677 
1 1 1   24    7   17 o  158.668   2.5227  252.975   8.0008  246.220   11.086  260.317   11.558  156.466   3.5426  160.870   3.5924 -4.403824 5.045395 
1 1 1   24    7   18 o   56.709   3.1483   33.020   3.5103   37.591   4.7930   27.732   5.1553   61.076   3.9239   52.343   4.9245 8.733128 6.296633 
1 1 1   24    7   19 o  104.565   2.3057  110.769   4.7547  115.065   6.2960  105.067   7.2534  107.000   2.9420  102.130   3.5511 4.870270 4.611481 
1 1 1   24    7   20 o   59.593   3.5587   35.010   3.8207   33.573   4.4736   38.883   7.3450   57.625   3.8817   61.560   5.9657 -3.935280 7.117347 
1 1 1   24    7   21 o   44.350   3.6361   20.098   3.1674   15.450   4.3655   25.263   4.6026   38.841   5.6197   49.858   4.6157 -11.01712 7.272243 
1 1 1   24    7   22 o   72.498   2.7305   52.841   3.8230   55.209   6.3441   51.490   4.7904   73.633   4.3079   71.362   3.3564 2.271225 5.461071 
1 1 1   24    7   23 o   53.505   2.9521   29.574   3.1159   32.705   4.2361   25.884   4.5993   56.735   3.7332   50.275   4.5742 6.460693 5.904210 
1 1 1   24    7   24 o   54.708   2.6883   30.841   2.9129   34.748   4.0517   26.661   4.1907   58.424   3.4675   50.993   4.1091 7.430038 5.376631 
1 1 1   24    7   25 o   34.569   4.1754   12.823   2.8039   12.842   4.2023   12.808   3.7644   34.208   6.3796   34.929   5.3887 -0.7209320 8.350877 
1 1 1   24    7   26 o   33.612   5.2541   12.815   3.4425   15.081   5.0773   10.887   4.6835   36.524   7.2072   30.701   7.6472 5.823067 10.50830 
1 1 1   24    7   27 o   57.142   3.1635   35.048   3.5164   41.056   4.7762   27.936   5.1963   62.992   3.7911   51.291   5.0655 11.70083 6.327058 
1 1 1   24    7   28 o   87.935   4.5698   90.439   7.0432   97.503   8.4455   74.305   12.764   96.282   4.3858   79.587   8.0186 16.69475 9.139688 
1 1 1   24    7   30 f   19.811   6.4042   0.3305   5.6484   3.2197   6.5417  -8.1340   11.197   20.491   8.8195   19.131   9.2881 1.360336 12.80832 
1 1 1   24    7   31 o   24.920   7.1090   8.9392   5.7074   11.018   6.7399   3.6705   10.730   27.301   9.7444   22.538   10.354 4.762783 14.21809 
1 1 1   24    8    0 o   53.558   5.2364   30.602   5.1159   31.587   6.5057   29.005   8.2816   55.115   6.0281   52.001   8.5641 0.000000 0.000000 
1 1 1   24    8    1 o  141.136   2.1409  199.651   6.0432  199.572   8.5550  199.729   8.5376  141.108   3.0314  141.164   3.0240 -0.5662537E-01 4.281808 
1 1 1   24    8    2 o  116.609   2.1241  136.167   4.9516  131.500   6.8895  141.153   7.1215  114.544   3.0074  118.674   3.0004 -4.130280 4.248164 
1 1 1   24    8    3 o  121.249   2.1029  147.165   5.0963  142.032   7.0610  152.747   7.3628  119.045   2.9657  123.452   2.9820 -4.406921 4.205705 
1 1 1   24    8    4 o  122.745   2.2681  148.709   5.4631  139.724   6.9878  162.836   8.7618  118.074   2.9591  127.416   3.4383 -9.342545 4.536279 
1 1 1   24    8    5 o   64.278   3.2433   41.771   4.1370   43.773   5.5984   39.363   6.1402   66.009   4.2406   62.547   4.9085 3.462639 6.486629 
1 1 1   24    8    6 o  129.972   2.4075  168.810   6.2371  162.203   8.4188  176.848   9.2860  127.175   3.3100  132.770   3.4970 -5.594887 4.815086 
1 1 1   24    8    7 o  120.247   2.2188  145.075   5.3108  144.045   7.8892  145.929   7.1817  119.840   3.2916  120.654   2.9762 -0.8139496 4.437566 
1 1 1   24    8    8 o  189.794   2.3961  361.162   9.0923  370.007   13.065  352.856   12.661  192.043   3.4017  187.544   3.3755 4.499023 4.792197 
1 1 1   24    8    9 o  233.637   2.9668  548.061   13.710  545.239   18.073  551.887   21.041  233.012   3.8782  234.261   4.4908 -1.248703 5.933625 
1 1 1   24    8   10 o  114.530   2.1431  131.090   4.8992  125.017   6.6764  138.176   7.2115  111.669   2.9894  117.391   3.0716 -5.721664 4.286119 
1 1 1   24    8   11 o   40.381   4.3548   16.489   3.5156   16.390   4.8981   16.594   5.0491   40.261   6.0828   40.500   6.2335 -0.2383957 8.709621 
1 1 1   24    8   12 o   84.618   2.4183   71.782   4.0887   69.805   5.6356   73.980   5.9412   83.393   3.3790   85.843   3.4605 -2.450142 4.836579 
1 1 1   24    8   13 o   71.825   3.1489   51.285   4.3612   54.434   7.2920   49.532   5.4418   73.458   4.9634   70.192   3.8764 3.266739 6.297713 
1 1 1   24    8   14 o  106.069   2.3721  114.354   4.9693   98.185   7.2417  128.744   6.8314   98.854   3.6628  113.283   3.0152 -14.42952 4.744245 
1 1 1   24    8   15 o   42.489   4.1804   18.714   3.3937   14.399   4.7615   23.168   4.8383   37.081   6.6627   47.897   5.0508 -10.81559 8.360713 
1 1 1   24    8   16 o   83.401   2.7200   69.953   4.5320   74.756   6.5077   65.430   6.3150   86.188   3.7753   80.613   3.9168 5.574989 5.440060 
1 1 1   24    8   17 o  117.795   2.4003  139.505   5.6548  139.780   7.9861  139.228   8.0080  117.913   3.3864  117.677   3.4025 0.2358551 4.800558 
1 1 1   24    8   18 o  112.363   2.2579  127.111   5.0444  109.941   7.0487  145.137   7.2222  104.539   3.3713  120.187   3.0046 -15.64703 4.515886 
1 1 1   24    8   19 o   54.744   3.1332   30.116   3.3963   28.761   4.4572   31.992   5.2446   53.326   4.1792   56.163   4.6691 -2.836990 6.266301 
1 1 1   24    8   20 o   52.928   3.6939   28.032   3.6884   26.995   4.4850   30.199   6.4827   51.603   4.3457   54.253   5.9745 -2.649891 7.387867 
1 1 1   24    8   21 o   36.276   4.3561   13.408   3.0490   10.800   3.9840   17.094   4.7371   31.776   6.4933   40.777   5.8086 -9.000265 8.712167 
1 1 1   24    8   22 o   54.715   3.3153   29.942   3.5279   33.484   5.8259   27.891   4.4331   57.102   5.1013   52.329   4.2358 4.772778 6.630635 
1 1 1   24    8   23 o   95.773   2.0181   92.495   3.8608   89.513   5.3006   95.865   5.6347   94.145   2.8151   97.402   2.8925 -3.256569 4.036257 
1 1 1   24    8   24 o   35.263   4.1055   13.452   2.7642   16.668   3.9089   10.235   3.9094   40.084   4.8758   30.441   6.6066 9.643307 8.211030 
1 1 1   24    8   25 o   39.537   3.7618   16.405   2.9565   18.955   4.2936   14.107   4.0769   42.550   5.0454   36.524   5.5812 6.025829 7.523691 
1 1 1   24    8   26 o   40.483   4.2505   17.272   3.2482   12.154   4.2506   24.456   5.0360   32.876   6.6969   48.089   5.2361 -15.21278 8.500903 
1 1 1   24    8   27 o   51.161   3.7722   28.025   3.8520   28.351   5.3061   27.663   5.6009   51.594   5.1421   50.728   5.5205 0.8657227 7.544339 
1 1 1   24    8   28 o   45.571   7.2365   26.917   6.0910   26.237   7.2643   28.526   11.178   47.417   7.6600   43.725   12.280 3.692497 14.47293 
1 1 1   24    8   29 o   26.332   6.7684   8.3372   5.8024   15.309   7.0597  -6.1778   10.187   33.369   9.8858   19.294   9.2474 14.07483 13.53677 
1 1 1   24    8   30 o   19.817   6.5281  -0.9459   5.5224  -2.9025   6.4650   4.3355   10.621   16.441   7.7140   23.192   10.534 -6.751486 13.05611 
1 1 1   24    8   31 o   43.709   7.4201   28.880   6.0155   28.130   7.0213   30.950   11.664   47.465   7.3962   39.953   12.866 7.512627 14.84016 
1 1 1   24    9    0 o  117.961   3.4992  137.407   8.0303  153.407   13.109  127.798   10.160  123.292   5.3378  112.631   4.5260 0.000000 0.000000 
1 1 1   24    9    1 o   89.505   2.5815   80.423   4.6184   81.795   6.4552   78.984   6.6105   90.294   3.5745   88.717   3.7256 1.577293 5.163097 
1 1 1   24    9    2 o  128.493   2.3869  165.079   6.1211  158.238   8.3324  173.097   9.0216  125.617   3.3166  131.369   3.4337 -5.752205 4.773896 
1 1 1   24    9    3 o  148.698   2.4771  221.805   7.3652  221.626   10.313  221.992   10.522  148.641   3.4690  148.755   3.5368 -0.1138458 4.954102 
1 1 1   24    9    4 o   94.057   2.5132   88.764   4.7226   88.848   6.5313   88.672   6.8367   94.111   3.4700   94.003   3.6364 0.1077957 5.026401 
1 1 1   24    9    5 o   99.366   2.4975   99.119   4.9608  101.863   6.9766   96.314   7.0553  100.764   3.4618   97.968   3.6008 2.796120 4.995013 
1 1 1   24    9    6 o   79.795   2.4857   63.611   3.9564   57.674   5.4114   70.428   5.7991   75.809   3.5691   83.782   3.4608 -7.972870 4.971490 
1 1 1   24    9    7 o   76.636   2.5178   58.967   3.8540   59.481   5.3282   58.403   5.5814   76.994   3.4601   76.278   3.6586 0.7159195 5.035666 
1 1 1   24    9    8 o   87.167   2.3972   76.284   4.1703   77.196   5.7352   75.262   6.0750   87.730   3.2687   86.604   3.5073 1.125320 4.794321 
1 1 1   24    9    9 o   74.907   2.7915   56.148   4.1272   55.090   5.3926   57.644   6.4124   74.083   3.6395   75.731   4.2336 -1.648048 5.582991 
1 1 1   24    9   10 o  125.204   2.1294  156.928   5.3276  150.975   7.3505  163.516   7.7329  122.709   2.9951  127.700   3.0277 -4.990868 4.258868 
1 1 1   24    9   11 o   89.422   2.3477   79.997   4.1871   72.066   5.7629   88.864   6.0937   84.734   3.4006   94.109   3.2376 -9.375061 4.695308 
1 1 1   24    9   12 o   60.061   3.0314   36.323   3.6390   36.928   5.0827   35.687   5.2123   60.582   4.1949   59.539   4.3772 1.042313 6.062771 
1 1 1   24    9   13 o  119.898   2.4462  145.910   5.7585  135.393   8.8556  153.615   7.5798  116.060   3.8151  123.736   3.0629 -7.676315 4.892474 
1 1 1   24    9   14 o   48.750   3.5420   24.073   3.4395   25.340   4.7423   22.668   4.9961   50.132   4.7298   47.368   5.2736 2.763821 7.083949 
1 1 1   24    9   15 o  126.517   2.3038  155.934   5.6786  181.973   9.3899  140.920   7.1301  134.551   3.4894  118.483   3.0089 16.06834 4.607525 
1 1 1   24    9   16 o   31.567   5.6972   10.607   3.7009   14.104   5.2768   7.2212   5.1918   36.457   7.4942   26.678   8.5830 9.779104 11.39430 
1 1 1   24    9   17 o   45.880   3.5328   21.164   3.2293   19.646   4.3406   23.045   4.8326   44.059   4.9259   47.701   5.0655 -3.642323 7.065677 
1 1 1   24    9   18 o   34.411   5.1386   12.560   3.4186   11.553   4.6531   13.741   5.0392   32.886   7.2687   35.936   7.2655 -3.050354 10.27722 
1 1 1   24    9   19 o   85.776   2.4133   73.844   4.0583   72.463   5.2225   75.951   6.4480   84.834   3.0780   86.717   3.7179 -1.882164 4.826697 
1 1 1   24    9   20 o   50.352   4.0395   27.713   3.7249   31.554   4.6542   20.868   6.2128   55.814   4.1694   44.890   6.9200 10.92371 8.079024 
1 1 1   24    9   21 o  100.302   2.1013  101.547   4.2103  105.958   5.9121   97.008   5.9973  102.539   2.8829   98.065   3.0578 4.473419 4.202516 
1 1 1   24    9   22 o   52.170   3.5137   28.025   3.6057   27.514   5.5983   28.388   4.7135   51.632   5.4213   52.708   4.4713 -1.076656 7.027351 
1 1 1   24    9   23 f   40.986   3.5020   17.503   2.8218   21.336   4.0241   13.794   3.9581   45.575   4.4148   36.398   5.4373 9.177124 7.003902 
1 1 1   24    9   24 o   67.346   3.3051   0.0000   0.0000  ?   ?    46.161   4.4517  ?   ?    67.346   3.3051      ?      ? 
1 1 1   24    9   25 o   49.349   3.2545   25.367   3.2103   24.707   4.5726   26.009   4.5082   48.675   4.6970   50.023   4.5061 -1.348141 6.509030 
1 1 1   24    9   26 o   36.051   4.6143   14.664   3.1767   15.746   4.1779   13.183   4.8910   38.401   5.4399   33.702   7.4548 4.699200 9.228595 
1 1 1   24    9   27 o   50.575   3.8791   27.369   3.8869   22.707   5.3079   32.759   5.7076   45.744   5.8017   55.406   5.1508 -9.661758 7.758226 
1 1 1   24    9   28 o   19.990   6.5224  -0.7388   5.6300  -0.1357   6.6568  -2.2541   10.551   18.730   8.4365   21.249   9.9494 -2.519430 13.04474 
1 1 1   24    9   29 o   28.015   7.2473   11.210   5.5974   13.493   6.5801   5.2334   10.647   31.518   9.5864   24.513   10.872 7.004173 14.49459 
1 1 1   24    9   30 o   55.420   6.3866   35.528   7.0788   35.528   7.0788  ?   ?    55.420   6.3866  ?   ?       ?      ? 
1 1 1   24   10    0 o  102.403   3.6134  105.676   7.3044  108.581   11.101  103.458   9.7002  103.587   5.3892  101.219   4.8150 0.000000 0.000000 
1 1 1   24   10    1 o  162.152   2.8965  264.967   9.1679  268.164   11.788  260.072   14.585  163.475   3.6054  160.828   4.5343 2.646561 5.793005 
1 1 1   24   10    2 o  106.471   2.9489  114.483   5.9848  115.888   7.4409  111.909   10.072  107.478   3.4616  105.464   4.7750 2.013947 5.897764 
1 1 1   24   10    3 o  146.588   2.8242  216.702   8.0560  219.764   10.309  211.900   12.911  147.999   3.4827  145.176   4.4468 2.823257 5.648310 
1 1 1   24   10    4 o  136.895   2.3470  188.857   6.3437  193.896   8.3936  182.145   9.6875  139.070   3.0178  134.719   3.5955 4.351715 4.694061 
1 1 1   24   10    5 o  170.353   2.4826  290.889   8.3357  289.338   10.887  293.086   12.959  169.854   3.2048  170.852   3.7924 -0.9982300 4.965187 
1 1 1   24   10    6 o  110.142   2.3930  120.538   5.1446  116.582   6.5441  126.938   8.3242  107.834   3.0343  112.451   3.7013 -4.616791 4.786090 
1 1 1   24   10    7 o  147.111   2.3833  217.205   6.9220  217.730   9.0958  216.483   10.670  147.360   3.0862  146.862   3.6326 0.4981079 4.766622 
1 1 1   24   10    8 o  233.820   2.9927  549.094   13.827  546.849   18.183  552.174   21.292  233.344   3.8962  234.296   4.5437 -0.9519653 5.985483 
1 1 1   24   10    9 o  140.553   2.3246  198.580   6.4734  201.189   8.6181  195.202   9.8061  141.647   3.0421  139.459   3.5158 2.187286 4.649193 
1 1 1   24   10   10 o   71.455   2.6711   51.341   3.8125   54.011   5.3753   48.638   5.4083   73.335   3.6649   69.574   3.8867 3.761726 5.342102 
1 1 1   24   10   11 o  182.697   2.3697  335.008   8.6571  331.456   12.106  338.726   12.385  181.710   3.3312  183.684   3.3712 -1.973465 4.739370 
1 1 1   24   10   12 o  120.419   2.1398  145.448   5.1528  143.470   7.2171  147.504   7.3592  119.586   3.0176  121.253   3.0347 -1.667442 4.279583 
1 1 1   24   10   13 o   60.984   2.9696   37.321   3.6159   35.641   4.9422   39.256   5.3043   59.516   4.1519   62.453   4.2467 -2.936790 5.939104 
1 1 1   24   10   14 o   41.957   3.8027   17.832   3.1509   17.958   4.1500   17.661   4.8414   42.171   4.9204   41.742   5.7991 0.4290886 7.605306 
1 1 1   24   10   15 o   50.908   4.0148   25.609   4.0260   20.515   5.2652   32.780   6.2473   44.948   5.8570   56.869   5.4927 -11.92104 8.029619 
1 1 1   24   10   16 o   60.593   2.9573   36.998   3.5826   36.200   4.9897   37.847   5.1472   59.921   4.1635   61.265   4.2008 -1.343590 5.914557 
1 1 1   24   10   17 o   68.161   2.6437   46.829   3.5961   47.206   4.9368   46.402   5.2487   68.471   3.6051   67.850   3.8679 0.6202621 5.287420 
1 1 1   24   10   18 o   92.134   2.2786   85.656   4.1881   79.553   5.9681   91.577   5.8786   88.867   3.3579   95.402   3.0810 -6.534645 4.557174 
1 1 1   24   10   19 f  110.160   2.9694  124.045   6.4124  129.281   8.3890  116.685   9.9454  113.136   3.7075  107.183   4.6394 5.952995 5.938850 
1 1 1   24   10   20 o   36.598   4.3903   14.249   3.0845   16.134   4.2038   12.050   4.5397   39.721   5.2916   33.475   7.0069 6.246357 8.780522 
1 1 1   24   10   21 o   15.640   4.8252  -0.7678   2.9097   0.8134   4.0553  -2.4456   4.1774   16.967   7.1068   14.313   6.5287 2.653568 9.650454 
1 1 1   24   10   22 o   64.917   4.8986   42.800   4.5694   47.141   11.811   42.036   4.9552   65.565   9.0069   64.269   3.8551 1.296585 9.797262 
1 1 1   24   10   23 o   64.802   2.4185   42.732   3.1341   42.064   4.3932   43.425   4.4725   64.287   3.4168   65.316   3.4237 -1.029251 4.837017 
1 1 1   24   10   24 o   54.602   2.9075   30.804   3.1569   34.363   4.4533   27.209   4.4759   57.881   3.8469   51.322   4.3606 6.558830 5.814923 
1 1 1   24   10   25 o   45.926   3.3267   22.065   3.0407   22.583   4.1356   21.455   4.4863   46.622   4.4353   45.231   4.9593 1.391266 6.653309 
1 1 1   24   10   26 o   38.203   4.5946   17.040   3.2506   20.169   4.2581   12.669   5.0321   43.678   4.8744   32.727   7.7898 10.95131 9.189172 
1 1 1   24   10   27 o   22.427   6.6458   3.9032   3.9015   3.6821   4.2244   5.1860   10.174   19.682   7.5803   25.172   10.918 -5.490183 13.29165 
1 1 1   24   10   28 o   22.991   7.0297   4.1688   5.2113   3.3923   5.9694   6.6568   10.685   20.557   8.6172   25.425   11.109 -4.867647 14.05935 
1 1 1   24   10   29 o   25.994   7.4963   7.9849   5.5758   6.1062   6.5161   13.122   10.775   23.053   9.2580   28.936   11.793 -5.883568 14.99251 
1 1 1   24   10   30 o   46.142   6.9608   32.020   6.0011   35.771   7.2899   24.133   10.570   55.218   6.6010   37.067   12.257 18.15088 13.92151 
1 1 1   24   11    0 o   79.073   5.1198   64.171   7.3791   65.481   13.205   63.576   8.8981   79.196   8.5101   78.949   5.6947 0.000000 0.000000 
1 1 1   24   11    1 o  118.731   2.4188  141.661   5.6432  142.675   7.3416  140.197   8.8221  119.288   3.0773  118.174   3.7327 1.114227 4.837629 
1 1 1   24   11    2 o   84.337   2.7850   72.121   4.5411   74.255   5.7773   68.673   7.3456   86.035   3.3576   82.640   4.4444 3.394928 5.570053 
1 1 1   24   11    3 o  144.753   2.3723  208.905   6.7361  203.800   8.6664  216.696   10.706  142.573   3.0393  146.932   3.6432 -4.358551 4.744517 
1 1 1   24   11    4 o  112.599   2.3784  127.055   5.2463  126.535   6.7631  127.842   8.3135  112.345   3.0100  112.852   3.6834 -0.5076523 4.756797 
1 1 1   24   11    5 o  105.603   2.2041  111.712   4.6506  119.044   6.6833  104.828   6.4754  108.964   3.0667  102.242   3.1667 6.721939 4.408296 
1 1 1   24   11    6 o  103.935   2.2961  108.855   4.7502  116.792   6.5794  100.213   6.8653  107.929   3.0480   99.940   3.4347 7.989067 4.592125 
1 1 1   24   11    7 o   98.311   2.4825   95.810   4.7660   91.797   6.0569  102.336   7.7230   95.673   3.1654  100.949   3.8252 -5.276001 4.965092 
1 1 1   24   11    8 o  179.208   2.5503  322.625   9.0271  323.766   11.880  321.065   13.885  179.639   3.3067  178.777   3.8834 0.8621979 5.100521 
1 1 1   24   11    9 o   49.638   4.0605   26.203   3.8092   30.603   4.9426   19.766   5.9778   55.142   4.4817   44.134   6.7723 11.00774 8.120940 
1 1 1   24   11   10 o   74.360   2.7277   56.287   4.0040   63.788   5.5153   47.928   5.8221   79.702   3.4600   69.017   4.2178 10.68456 5.455404 
1 1 1   24   11   11 o  104.702   2.2121  109.734   4.6214  106.270   6.2864  113.808   6.8171  102.917   3.0541  106.487   3.2009 -3.569916 4.424216 
1 1 1   24   11   12 o   52.569   3.7505   27.834   3.8641   27.524   4.9785   28.302   6.1283   52.253   4.7639   52.884   5.7941 -0.6316872 7.501060 
1 1 1   24   11   13 o  112.135   2.1812  126.158   4.8904  130.381   6.9903  122.109   6.8441  113.975   3.0666  110.295   3.1026 3.679825 4.362363 
1 1 1   24   11   14 o  192.488   3.2277  371.935   11.950  381.226   19.940  366.728   14.928  194.119   5.1359  190.856   3.9109 3.263214 6.455404 
1 1 1   24   11   15 o   96.671   2.3866   94.435   4.5825   88.928   6.7698   99.092   6.2257   94.021   3.6002   99.320   3.1342 -5.298851 4.773263 
1 1 1   24   11   16 o   56.952   3.1109   32.820   3.5331   33.755   4.8593   31.771   5.1463   57.839   4.2008   56.064   4.5896 1.774231 6.221796 
1 1 1   24   11   17 o   75.035   2.5303   56.757   3.7923   57.461   5.2502   55.989   5.4836   75.538   3.4752   74.533   3.6786 1.005188 5.060563 
1 1 1   24   11   18 o   41.689   4.4124   17.851   3.5327   22.927   5.3112   13.824   4.7309   47.342   5.6094   36.035   6.8125 11.30667 8.824719 
1 1 1   24   11   19 o   56.602   4.8321   36.616   4.7640   44.289   6.0469   24.062   7.7352   66.036   4.5785   47.168   8.5108 18.86731 9.664211 
1 1 1   24   11   20 o  104.818   2.2078  110.947   4.6174  109.588   6.7432  112.147   6.3358  104.178   3.2364  105.457   3.0040 -1.279892 4.415670 
1 1 1   24   11   21 o   44.063   3.5002   20.369   2.9995   24.993   4.1694   15.408   4.3185   49.520   4.2098   38.605   5.5932 10.91539 7.000453 
1 1 1   24   11   22 f   78.603   2.5012   62.197   3.8456   65.850   6.1877   59.898   4.9088   80.343   3.8508   76.864   3.1932 3.479599 5.002475 
1 1 1   24   11   23 o   48.521   3.4846   25.631   3.1970   29.801   4.1543   19.576   5.0066   53.951   3.8501   43.092   5.8092 10.85936 6.969243 
1 1 1   24   11   24 o   88.202   2.8732   82.709   4.6964   87.597   5.7698   73.112   8.0846   92.741   3.1107   83.662   4.8317 9.078621 5.746447 
1 1 1   24   11   25 o   72.072   2.4964   53.449   3.5850   54.665   4.9004   52.049   5.2584   73.048   3.3542   71.095   3.6981 1.952026 4.992714 
1 1 1   24   11   26 o   44.790   3.9618   21.093   3.4505   19.461   4.3333   23.919   5.7037   42.777   5.0650   46.803   6.0934 -4.025902 7.923552 
1 1 1   24   11   27 o   50.349   6.3688   30.359   4.3554   29.967   4.7178   32.619   11.331   53.261   4.4289   47.437   11.943 5.824173 12.73756 
1 1 1   24   11   28 o   26.952   11.327   0.0000   0.0000  ?   ?    9.4512   10.359  ?   ?    26.952   11.327      ?      ? 
1 1 1   24   11   29 o   23.144   7.1097   4.6657   5.5118   2.4600   6.4714   10.494   10.519   19.723   8.6313   26.564   11.300 -6.841026 14.21936 
1 1 1   24   11   30 o   22.721   7.0269   5.7914   5.5451   4.9328   6.4522   8.2171   10.845   21.124   8.9116   24.319   10.867 -3.194326 14.05389 
1 1 1   24   12    0 o  137.041   3.9429  191.056   10.253  184.485   17.208  194.674   12.768  134.988   6.4047  139.093   4.6006 0.000000 0.000000 
1 1 1   24   12    1 o  187.111   2.8270  351.460   10.576  343.359   14.724  360.093   15.201  184.889   3.9817  189.334   4.0142 -4.444962 5.654049 
1 1 1   24   12    2 o  123.754   2.1979  153.568   5.4398  154.973   7.6951  152.165   7.6911  124.321   3.0948  123.187   3.1217 1.133987 4.395822 
1 1 1   24   12    3 o   94.747   2.3180   89.959   4.3904   87.116   6.0999   93.014   6.3242   93.196   3.2726   96.298   3.2837 -3.102013 4.635995 
1 1 1   24   12    4 o  118.440   2.1956  140.666   5.2009  141.124   7.3320  140.202   7.3784  118.635   3.0901  118.244   3.1200 0.3915787 4.391294 
1 1 1   24   12    5 o   77.663   2.5540   60.246   3.9572   55.686   5.3846   65.600   5.8353   74.483   3.6146   80.842   3.6090 -6.358917 5.107912 
1 1 1   24   12    6 o   57.817   3.2187   33.398   3.7001   31.598   4.9239   35.733   5.6081   56.052   4.3923   59.581   4.7063 -3.529705 6.437484 
1 1 1   24   12    7 o  100.159   2.2572  100.621   4.5201  100.106   6.3032  101.166   6.4854   99.899   3.1548  100.419   3.2292 -0.5201569 4.514465 
1 1 1   24   12    8 o   57.939   3.5293   35.250   3.9067   44.619   5.3484   24.533   5.7200   66.620   4.0141   49.257   5.8062 17.36311 7.058696 
1 1 1   24   12    9 o  144.751   2.4014  210.914   6.8546  213.696   9.0059  207.083   10.568  145.940   3.0855  143.563   3.6806 2.377014 4.802828 
1 1 1   24   12   10 o  125.488   2.5848  157.865   6.1338  157.134   7.5275  159.308   10.581  125.152   3.0073  125.823   4.2048 -0.6703491 5.169601 
1 1 1   24   12   11 o  145.557   2.3701  211.633   6.8016  206.500   8.8516  219.032   10.628  143.458   3.0851  147.657   3.5989 -4.198776 4.740232 
1 1 1   24   12   12 o  117.712   2.1789  139.115   5.1278  140.990   7.1855  137.170   7.3198  118.528   3.0311  116.897   3.1309 1.630836 4.357795 
1 1 1   24   12   13 f   90.441   2.4532   82.073   4.4089   80.905   5.8907   83.561   6.6480   89.736   3.2823   91.147   3.6468 -1.410904 4.906397 
1 1 1   24   12   14 o   94.935   3.1904   91.212   5.2538   90.461   10.444   91.467   6.0790   94.453   5.5287   95.417   3.1855 -0.9642487 6.380760 
1 1 1   24   12   15 o   77.536   2.6232   60.816   4.0370   57.878   6.0058   63.238   5.4525   75.782   3.9625   79.290   3.4384 -3.507500 5.246332 
1 1 1   24   12   16 o   48.764   3.7365   24.130   3.5933   29.755   5.2322   19.109   4.9436   54.201   4.8267   43.327   5.7050 10.87404 7.472912 
1 1 1   24   12   17 o   88.724   2.3527   79.049   4.1654   83.403   6.1482   75.355   5.6631   90.963   3.3795   86.484   3.2741 4.479088 4.705363 
1 1 1   24   12   18 o   76.244   2.3791   58.448   3.6175   56.581   4.9036   60.679   5.3586   74.928   3.2722   77.560   3.4545 -2.631714 4.758232 
1 1 1   24   12   19 o   42.424   5.2533   19.478   3.6944   19.815   4.2546   18.445   7.4483   44.086   4.8253   40.762   9.3330 3.324265 10.50662 
1 1 1   24   12   20 o   63.282   2.8168   40.766   3.5569   37.791   5.0440   43.710   5.0167   60.941   4.1384   65.624   3.8223 -4.682346 5.633500 
1 1 1   24   12   21 o   98.165   2.1843   97.084   4.2691  101.369   6.3995   93.648   5.7306  100.070   3.1975   96.261   2.9766 3.808708 4.368566 
1 1 1   24   12   22 o   47.305   3.4896   22.267   3.2309   28.313   5.2656   18.616   4.0917   52.209   5.0428   42.401   4.8250 9.807095 6.979295 
1 1 1   24   12   23 o   62.577   3.5067   44.204   3.7091   48.147   4.3611   33.895   7.0516   68.797   3.1696   56.357   6.2562 12.44049 7.013313 
1 1 1   24   12   24 o   52.110   3.7652   30.139   3.5981   33.280   4.4590   24.277   6.0918   56.836   3.9227   47.385   6.4280 9.450550 7.530391 
1 1 1   24   12   25 o   32.098   4.6633   11.793   2.9197   13.569   3.9391   9.6271   4.3495   35.561   5.5385   28.635   7.5041 6.925772 9.326638 
1 1 1   24   12   26 o   35.964   4.7889   14.753   3.3238   15.340   4.4027   13.975   5.0684   37.526   5.8662   34.402   7.5712 3.123764 9.577843 
1 1 1   24   12   27 o   19.276   6.1647   1.1168   3.8120   1.3174   4.1009  -0.1589   10.340   16.653   7.0688   21.899   10.102 -5.246092 12.32948 
1 1 1   24   12   28 o   17.858   5.9955  -4.0219   5.5104  -2.1870   6.5417  -8.5048   10.225   17.225   7.9797   18.491   8.9504 -1.266014 11.99104 
1 1 1   24   12   29 o   28.110   11.614   0.0000   0.0000  ?   ?    12.840   10.602  ?   ?    28.110   11.614      ?      ? 
1 1 1   24   13    0 o  365.410   7.0968  1365.82   49.220  1330.08   83.066  1385.16   61.102  360.730   11.540  370.091   8.2642 0.000000 0.000000 
1 1 1   24   13    1 o  131.055   2.4585  173.139   6.3394  167.787   9.8118  176.975   8.3058  129.264   3.7952  132.845   3.1261 -3.580124 4.916963 
1 1 1   24   13    2 o  131.323   2.4568  173.660   6.3595  169.420   9.8023  176.742   8.3569  129.893   3.7732  132.754   3.1475 -2.860687 4.913675 
1 1 1   24   13    3 o   72.696   2.7131   53.105   3.9412   53.867   5.4847   52.291   5.6672   73.243   3.7441   72.149   3.9274 1.094543 5.426168 
1 1 1   24   13    4 o   98.508   2.2966   97.371   4.5213   97.997   6.2852   96.700   6.5088   98.843   3.1794   98.174   3.3149 0.6692276 4.593176 
1 1 1   24   13    5 o   96.554   2.5458   93.496   4.7997   93.105   6.1494   94.106   7.6780   96.338   3.1916   96.770   3.9671 -0.4324875 5.091566 
1 1 1   24   13    6 o  120.734   2.1833  146.271   5.2692  147.943   7.3568  144.510   7.5505  121.450   3.0287  120.018   3.1456 1.431274 4.366667 
1 1 1   24   13    7 o  136.874   2.1953  187.947   6.0083  187.038   8.4029  188.898   8.5942  136.539   3.0771  137.209   3.1318 -0.6692505 4.390542 
1 1 1   24   13    8 o   87.365   2.4335   76.319   4.2421   71.811   5.7647   81.644   6.2649   84.567   3.4084   90.164   3.4742 -5.597160 4.866928 
1 1 1   24   13    9 o   98.964   2.3158   98.278   4.5744   97.789   6.2672   98.835   6.6922   98.713   3.1744   99.216   3.3725 -0.5037231 4.631528 
1 1 1   24   13   10 o   96.048   2.4723   91.496   4.6603   86.973   5.9734   98.530   7.4498   93.087   3.2085   99.010   3.7621 -5.923439 4.944503 
1 1 1   24   13   11 o   72.518   3.1326   53.921   4.4591   59.965   5.9960   46.442   6.6699   77.209   3.8830   67.827   4.9169 9.381546 6.265252 
1 1 1   24   13   12 o   84.189   3.0011   70.589   4.9176   67.911   6.2190   75.058   8.0334   82.151   3.7851   86.227   4.6582 -4.076447 6.002183 
1 1 1   24   13   13 o   51.837   3.7993   27.631   3.8037   25.544   6.1090   28.952   4.8609   50.118   6.0946   53.556   4.5381 -3.438095 7.598606 
1 1 1   24   13   14 o   43.201   6.2222   22.367   4.3916   14.853   9.2311   24.565   4.9928   37.149   11.366   49.254   5.0684 -12.10501 12.44449 
1 1 1   24   13   15 o   86.403   2.3380   75.088   4.0380   78.577   5.7508   71.694   5.6712   88.391   3.2530   84.416   3.3591 3.975716 4.676096 
1 1 1   24   13   16 f   29.823   5.3542   9.7200   3.2412   11.626   4.4037   7.4673   4.7877   33.000   6.8965   26.646   8.1919 6.353148 10.70833 
1 1 1   24   13   17 o   75.001   2.5757   56.777   3.8614   59.449   5.5122   54.203   5.4110   76.743   3.5913   73.259   3.6930 3.483719 5.151322 
1 1 1   24   13   18 o   30.619   5.3756   10.734   3.3568   12.896   4.1234   6.4853   5.7804   35.447   5.8163   25.792   9.0422 9.654791 10.75129 
1 1 1   24   13   19 o   35.641   4.7563   13.380   3.1889   13.093   3.9773   13.898   5.3359   35.646   5.5790   35.636   7.7049 0.9670258E-02 9.512675 
1 1 1   24   13   20 o   74.648   2.7777   55.821   4.0465   52.956   5.1293   60.542   6.5848   72.266   3.5489   77.030   4.2742 -4.763763 5.555472 
1 1 1   24   13   21 o   24.728   5.4687   6.6243   3.0628   4.9751   4.3441   8.2544   4.3188   22.259   7.8353   27.197   7.6313 -4.937601 10.93748 
1 1 1   24   13   22 o   23.679   5.6954   5.9298   3.3434   3.5061   5.0079   7.8788   4.4908   20.910   8.2112   26.447   7.8948 -5.536766 11.39085 
1 1 1   24   13   23 o   62.557   2.6350   40.479   3.2327   41.899   4.2263   38.477   5.0184   64.065   3.2984   61.049   4.1101 3.016068 5.269994 
1 1 1   24   13   24 o   26.329   5.4913   7.8320   3.0576   6.5666   3.9639   9.6910   4.8046   23.997   7.4695   28.662   8.0513 -4.664938 10.98251 
1 1 1   24   13   25 o   32.833   4.8133   12.334   3.0585   11.325   4.2861   13.382   4.3657   31.301   7.0204   34.365   6.5869 -3.063705 9.626691 
1 1 1   24   13   26 o   43.321   3.8824   19.923   3.3183   17.754   4.2847   23.173   5.2455   40.567   5.2809   46.075   5.6924 -5.507233 7.764735 
1 1 1   24   13   27 o   26.672   6.9376   8.4439   3.9596   8.1116   4.2676   10.500   10.615   25.663   7.7032   27.682   11.540 -2.018358 13.87512 
1 1 1   24   13   28 o   24.975   7.2014   8.1910   5.4939   8.7478   6.4394   6.7016   10.532   25.421   9.4677   24.528   10.854 0.8933239 14.40281 
1 1 1   24   13   29 o   26.832   11.457   0.0000   0.0000  ?   ?    11.939   10.884  ?   ?    26.832   11.457      ?      ? 
1 1 1   24   14    0 o   59.041   4.8145   35.843   5.4041   33.909   6.8144   39.122   8.8714   57.119   6.0874   60.962   7.4607 0.000000 0.000000 
1 1 1   24   14    1 o   81.539   2.9792   67.804   4.6198   70.083   5.7629   63.706   7.7278   83.558   3.4485   79.519   4.8591 4.038879 5.958403 
1 1 1   24   14    2 o   98.690   2.9251   97.856   5.7705  102.486   8.2790   93.481   8.0473  100.964   4.1000   96.417   4.1732 4.546867 5.850223 
1 1 1   24   14    3 o  154.765   2.4565  240.492   7.4695  240.351   11.711  240.588   9.6984  154.670   3.7857  154.861   3.1313 -0.1904449 4.912928 
1 1 1   24   14    4 o   57.001   3.2701   32.841   3.7144   35.273   5.1826   30.272   5.3263   59.200   4.3772   54.802   4.8596 4.397385 6.540282 
1 1 1   24   14    5 o  102.334   2.2556  105.074   4.6161  106.492   6.5823  103.702   6.4754  103.012   3.1949  101.655   3.1850 1.357430 4.511270 
1 1 1   24   14    6 o   87.893   2.4131   77.820   4.2274   83.764   5.9149   71.614   6.0441   91.353   3.2374   84.433   3.5792 6.919746 4.826153 
1 1 1   24   14    7 o   86.296   2.4439   74.781   4.2177   74.465   5.9247   75.106   6.0054   86.113   3.4401   86.479   3.4722 -0.3661728 4.887784 
1 1 1   24   14    8 o  112.871   2.3104  128.206   5.1986  122.979   7.5675  132.876   7.1539  110.667   3.4190  115.075   3.1083 -4.408257 4.620785 
1 1 1   24   14    9 o  110.625   2.3039  122.513   5.0746  126.409   7.5918  119.366   6.8228  112.194   3.3833  109.057   3.1281 3.136948 4.607801 
1 1 1   24   14   10 o  101.941   2.4595  104.426   5.0120  108.810   7.1284  100.139   7.0483  104.064   3.4250   99.817   3.5306 4.247208 4.918924 
1 1 1   24   14   11 o  102.984   2.3681  106.717   4.8394  107.678   6.4696  105.496   7.2920  103.544   3.1241  102.423   3.5597 1.120720 4.736185 
1 1 1   24   14   12 o   97.819   2.2887   96.378   4.4665  102.087   6.2399   90.380   6.3962  100.817   3.0947   94.821   3.3727 5.995781 4.577381 
1 1 1   24   14   13 o  101.462   2.5169  103.187   5.0969   97.323   6.9427  110.042   7.5065   98.352   3.5295  104.571   3.5892 -6.218849 5.033875 
1 1 1   24   14   14 o   46.764   4.8676   21.928   4.4791   25.205   7.1545   19.816   5.7441   49.514   7.2247   44.015   6.5252 5.499531 9.735209 
1 1 1   24   14   15 o   46.105   3.6703   21.609   3.3676   21.480   4.5366   21.768   5.0257   45.989   4.9323   46.221   5.4367 -0.2311821 7.340618 
1 1 1   24   14   16 f  102.184   2.2131  105.207   4.5179  104.205   6.5277  106.129   6.2592  101.698   3.2093  102.670   3.0482 -0.9720535 4.426216 
1 1 1   24   14   17 f   54.977   3.4494   30.532   3.5973   30.033   4.4197   31.513   6.1920   54.465   4.0574   55.488   5.5796 -1.023384 6.898848 
1 1 1   24   14   18 o  124.006   2.2919  155.648   5.5753  157.234   7.2349  153.329   8.7481  124.907   2.8961  123.105   3.5531 1.801453 4.583889 
1 1 1   24   14   19 o   47.933   3.5012   23.629   3.2468   23.793   4.1138   23.359   5.2874   48.312   4.2575   47.553   5.5594 0.7595444 7.002415 
1 1 1   24   14   20 o   58.774   2.6314   34.699   3.0705   31.394   4.0542   39.145   4.7021   55.555   3.6488   61.994   3.7924 -6.438335 5.262752 
1 1 1   24   14   21 o   61.316   2.8405   38.511   3.4786   37.865   4.7802   39.237   5.0718   60.803   3.9309   61.830   4.1014 -1.027218 5.680995 
1 1 1   24   14   22 o   20.441   5.5972   3.0375   3.3157   5.7236   5.0835   1.0484   4.3744   23.492   8.4549   17.390   7.3370 6.101871 11.19446 
1 1 1   24   14   23 o   60.730   2.9350   38.527   3.5201   44.326   4.9091   32.390   5.0502   65.672   3.7376   55.788   4.5262 9.884312 5.869974 
1 1 1   24   14   24 o   44.482   3.6380   21.373   3.1650   25.521   4.4010   16.930   4.5549   49.357   4.4584   39.608   5.7500 9.749100 7.276014 
1 1 1   24   14   25 o   22.718   5.6144   5.7181   3.1337   4.7837   4.1682   6.9328   4.7524   21.136   7.6512   24.300   8.2186 -3.164080 11.22881 
1 1 1   24   14   26 o   33.224   7.0216   12.709   3.8801   11.673   4.1647   19.523   10.679   31.512   6.8016   34.936   12.286 -3.424343 14.04319 
1 1 1   24   14   27 o   22.100   5.9452   5.6825   3.9276   7.9869   4.2284  -8.8054   10.602   25.450   7.6736   18.750   9.0828 6.700041 11.89040 
1 1 1   24   14   28 o   27.417   7.0170   11.422   5.6483   15.072   6.6696   2.1633   10.621   32.620   9.5924   22.215   10.244 10.40474 14.03407 
1 1 1   24   15    0 o   83.926   3.7022   70.895   5.9154   69.179   7.3568   74.035   9.9496   82.669   4.4772   85.183   5.8973 0.000000 0.000000 
1 1 1   24   15    1 f   71.831   2.7942   51.937   4.0097   49.838   5.7215   53.964   5.6211   70.392   4.0640   73.270   3.8359 -2.878838 5.588405 
1 1 1   24   15    2 o  108.240   2.8548  114.075   5.5988  126.736   10.678  109.275   6.5750  112.128   4.7617  104.351   3.1504 7.776337 5.709519 
1 1 1   24   15    3 o  118.798   2.4920  142.059   5.7556  140.441   9.2742  143.072   7.3402  118.185   3.9236  119.412   3.0735 -1.227448 4.984073 
1 1 1   24   15    4 o   43.456   4.7519   20.697   3.7539   11.855   5.4119   28.895   5.2115   33.383   8.1626   53.529   4.8679 -20.14621 9.503891 
1 1 1   24   15    5 o   66.527   2.9179   44.517   3.8820   45.149   5.5392   43.906   5.4421   66.991   4.1343   66.064   4.1188 0.9275131 5.835853 
1 1 1   24   15    6 o   61.217   3.1247   37.723   3.8228   38.040   5.5248   37.431   5.2950   61.456   4.4949   60.978   4.3418 0.4788322 6.249430 
1 1 1   24   15    7 o  149.509   2.4115  223.941   7.1343  228.162   10.960  220.837   9.3983  150.685   3.6366  148.333   3.1680 2.352051 4.822947 
1 1 1   24   15    8 o   65.364   2.8614   42.980   3.7334   42.705   5.1151   43.295   5.4615   65.152   3.9255   65.576   4.1643 -0.4238052 5.722863 
1 1 1   24   15    9 o   51.562   3.7624   26.985   3.8064   27.323   4.9454   26.494   5.9620   52.021   4.7533   51.103   5.8333 0.9183464 7.524730 
1 1 1   24   15   10 o   66.359   2.8119   44.275   3.7265   43.041   5.1084   45.679   5.4480   65.381   3.9067   67.338   4.0453 -1.957230 5.623727 
1 1 1   24   15   11 o   68.692   2.8182   48.061   3.8268   52.685   5.2086   42.638   5.6409   72.368   3.5987   65.016   4.3381 7.352699 5.636445 
1 1 1   24   15   12 o   45.786   4.0003   21.430   3.6394   23.315   5.0355   19.368   5.2661   47.957   5.2501   43.614   6.0371 4.342644 8.000640 
1 1 1   24   15   13 o   47.112   4.5042   23.192   4.1123   25.254   5.3577   20.235   6.4155   49.865   5.3723   44.360   7.2312 5.504997 9.008443 
1 1 1   24   15   14 o   59.365   4.9575   38.196   5.3604   52.271   7.5343   23.769   7.6281   71.665   5.2566   47.064   8.4070 24.60114 9.915085 
1 1 1   24   15   15 o   71.628   2.8368   51.493   4.0375   48.478   5.3561   55.462   6.1446   69.248   3.8673   74.007   4.1513 -4.759323 5.673625 
1 1 1   24   15   16 o   45.239   3.6374   20.725   3.2790   19.141   4.4146   22.674   4.8973   43.333   5.0938   47.145   5.1939 -3.812042 7.274820 
1 1 1   24   15   17 o   50.714   3.8820   28.583   3.5638   33.312   4.4606   20.235   5.9260   57.329   3.8904   44.100   6.7189 13.22913 7.763929 
1 1 1   24   15   18 o   26.471   5.3725   7.5987   2.9837   7.2356   4.0278   8.0401   4.4417   25.814   7.4108   27.128   7.7804 -1.313686 10.74500 
1 1 1   24   15   19 o   39.917   3.8893   15.891   3.0453   13.001   3.8911   20.459   4.8922   35.413   5.4939   44.420   5.5068 -9.007038 7.778690 
1 1 1   24   15   20 o   70.864   2.3193   50.662   3.2695   47.647   4.3591   54.540   4.9434   68.505   3.1816   73.224   3.3756 -4.718605 4.638670 
1 1 1   24   15   21 o   25.335   5.0362   7.4360   2.8527   10.028   3.7102   3.6872   4.4617   30.168   6.3492   20.503   7.8193 9.664591 10.07242 
1 1 1   24   15   22 o   32.402   6.0273   10.872   3.6946   17.240   6.9751   8.3888   4.3559   37.807   9.2808   26.997   7.6927 10.81035 12.05451 
1 1 1   24   15   23 o   61.742   2.7781   39.277   3.4214   36.958   4.6368   42.048   5.0692   59.778   3.8784   63.706   3.9786 -3.928505 5.556149 
1 1 1   24   15   24 f   44.198   4.0781   21.585   3.3466   29.210   4.8262   14.523   4.6445   52.684   4.5803   35.712   6.7488 16.97221 8.156296 
1 1 1   24   15   25 o   43.623   3.6742   20.516   3.2052   20.746   4.5205   20.284   4.5454   43.898   5.1489   43.349   5.2428 0.5489235 7.348338 
1 1 1   24   15   26 o   37.110   6.4015   19.788   4.1267   20.923   4.5194   14.094   10.123   43.896   5.1478   30.324   11.723 13.57177 12.80310 
1 1 1   24   15   27 o   18.689   6.1132   0.1017   3.9242  -0.3033   4.2487   2.4530   10.238   15.143   6.7835   22.235   10.172 -7.092130 12.22649 
1 1 1   24   15   28 o   22.392   7.0057   2.6739   5.2556  -0.5464   5.9943   13.378   10.928   17.047   7.7925   27.737   11.645 -10.68975 14.01139 
1 1 1   24   16    0 o  114.270   4.0675  133.452   7.9618  134.590   9.2023  130.066   15.878  115.646   3.9891  112.894   7.0898 0.000000 0.000000 
1 1 1   24   16    1 o   92.360   2.5015   85.532   4.5850   86.859   6.9522   84.511   6.0996   92.969   3.7390   91.751   3.3240 1.217712 5.002915 
1 1 1   24   16    2 f  110.679   2.2974  123.187   5.0754  115.628   7.2355  130.509   7.1213  107.314   3.3712  114.044   3.1222 -6.729301 4.594867 
1 1 1   24   16    3 o   90.661   3.2536   82.320   5.1772   83.855   10.181   81.784   6.0126   91.065   5.5900   90.256   3.3308 0.8093033 6.507127 
1 1 1   24   16    4 o   95.577   2.7227   95.739   4.9628   65.544   7.2396  122.507   6.8164   80.663   4.4875  110.491   3.0846 -29.82803 5.445431 
1 1 1   24   16    5 o  140.888   2.3417  199.046   6.5259  201.143   10.021  197.501   8.5996  141.490   3.5411  140.286   3.0650 1.203995 4.683353 
1 1 1   24   16    6 o   61.660   3.1309   38.336   3.8316   32.354   5.3209   44.778   5.5220   56.632   4.6978   66.688   4.1402 -10.05679 6.261830 
1 1 1   24   16    7 o   60.600   3.9347   37.817   4.4860   35.337   7.6515   39.116   5.5375   58.918   6.4934   62.281   4.4456 -3.363068 7.869360 
1 1 1   24   16    8 o   92.696   2.9706   87.058   5.3524   84.626   8.5877   88.602   6.8444   91.542   4.6906   93.850   3.6465 -2.307381 5.941237 
1 1 1   24   16    9 o   60.370   3.2659   36.104   3.8839   33.042   4.9988   40.767   6.1696   57.233   4.3670   63.507   4.8574 -6.274090 6.531859 
1 1 1   24   16   10 o   51.785   4.0562   28.869   3.9166   33.331   4.9916   21.722   6.3173   57.476   4.3424   46.095   6.8524 11.38062 8.112484 
1 1 1   24   16   11 o  102.729   2.7270  106.123   5.5144  105.124   7.1740  107.566   8.6210  102.206   3.5096  103.252   4.1748 -1.045433 5.453962 
1 1 1   24   16   12 o   58.843   3.2333   35.170   3.7860   38.790   5.3181   31.450   5.3910   61.965   4.2912   55.720   4.8377 6.245842 6.466626 
1 1 1   24   16   13 o   89.608   2.4000   80.157   4.2668   95.931   6.3488   67.163   5.7622   97.601   3.2524   81.615   3.5301 15.98617 4.800009 
1 1 1   24   16   14 o  115.028   3.0367   0.0000   0.0000  ?   ?   133.207   6.9861  ?   ?   115.028   3.0367      ?      ? 
1 1 1   24   16   15 o   52.384   3.6084   29.025   3.6055   32.535   4.6492   23.729   5.7108   56.684   4.1009   48.083   5.9384 8.600826 7.216827 
1 1 1   24   16   16 o   25.794   5.3998   7.2222   3.2894   10.533   4.2614   2.3404   5.1743   31.207   7.0008   20.382   8.2231 10.82553 10.79953 
1 1 1   24   16   17 o   81.701   2.5406   65.497   3.9681   60.791   4.8627   74.878   6.8652   77.576   3.1341   85.827   3.9994 -8.250610 5.081172 
1 1 1   24   16   18 o   56.587   2.8942   32.658   3.2526   32.702   4.3538   32.603   4.8929   56.695   3.8397   56.479   4.3316 0.2167206 5.788452 
1 1 1   24   16   19 o   98.613   2.2384   98.990   4.3420  100.526   5.6778   96.827   6.7386   99.673   2.8482   97.553   3.4538 2.119942 4.476758 
1 1 1   24   16   20 o   78.535   2.3882   62.378   3.6794   60.596   4.7325   65.101   5.8503   77.254   3.0629   79.815   3.6649 -2.560425 4.776315 
1 1 1   24   16   21 o   58.586   2.7643   35.277   3.1952   35.015   4.1850   35.644   4.9477   58.460   3.5794   58.712   4.2136 -0.2513657 5.528635 
1 1 1   24   16   22 o   19.819   5.5281   3.1986   3.2114   3.8509   4.8280   2.6809   4.3009   20.770   8.0820   18.867   7.5446 1.903210 11.05621 
1 1 1   24   16   23 o   86.582   3.0302   74.164   4.8215   89.205   9.0868   68.271   5.6882   91.741   4.9524   81.422   3.4930 10.31934 6.060310 
1 1 1   24   16   24 o   33.615   4.6595   12.892   3.0534   9.5251   4.2572   16.460   4.3819   28.294   7.4284   38.937   5.6270 -10.64259 9.319030 
1 1 1   24   16   25 f   71.948   2.6030   53.782   3.7351   48.582   5.1214   59.692   5.4591   68.187   3.7554   75.710   3.6053 -7.523148 5.205899 
1 1 1   24   16   26 o   36.626   5.9330   15.009   4.3461   15.009   4.3461  ?   ?    36.626   5.9330  ?   ?       ?      ? 
1 1 1   24   16   27 o   40.165   6.4423   25.475   4.2670   27.207   4.6383   15.935   10.884   50.138   4.6256   30.192   12.026 19.94590 12.88466 
1 1 1   24   17    0 o   71.619   4.5771   55.277   5.7122   58.482   6.8182   47.729   10.462   75.922   4.5236   67.315   7.9583 0.000000 0.000000 
1 1 1   24   17    1 o   41.199   4.5123   17.220   3.7046   16.937   5.0125   17.561   5.4995   40.851   6.1350   41.547   6.6185 -0.6952438 9.024566 
1 1 1   24   17    2 o   99.989   2.3556   99.924   4.6944  112.319   6.8913   89.192   6.4124  105.755   3.2582   94.222   3.4028 11.53288 4.711113 
1 1 1   24   17    3 o   54.303   3.7369   28.906   3.7776   16.468   4.9041   47.055   5.9239   40.274   6.0885   68.332   4.3346 -28.05853 7.473835 
1 1 1   24   17    4 o   55.193   4.6455   29.945   4.7663   33.967   8.7146   28.228   5.6933   57.582   7.5671   52.804   5.3910 4.778053 9.291078 
1 1 1   24   17    5 o   41.243   4.7404   17.619   3.7506   22.296   5.4693   13.466   5.1531   46.867   5.8348   35.618   7.4726 11.24953 9.480736 
1 1 1   24   17    6 o   40.082   4.9191   16.858   3.8073   19.873   5.3504   13.765   5.4188   44.215   6.0505   35.948   7.7577 8.266506 9.838243 
1 1 1   24   17    7 o   79.179   3.1258   63.013   4.8284   62.173   6.1635   64.347   7.7682   78.574   3.9221   79.785   4.8682 -1.211258 6.251629 
1 1 1   24   17    8 o   35.601   5.2719   13.496   3.6313   12.745   5.2405   14.190   5.0364   34.555   7.7717   36.648   7.1256 -2.093048 10.54388 
1 1 1   24   17    9 o   45.319   4.0031   20.873   3.6233   20.953   5.0004   20.786   5.2575   45.430   5.5034   45.209   5.8147 0.2211647 8.006141 
1 1 1   24   17   10 o   99.830   2.5997   98.933   5.0636  106.809   8.2412   94.157   6.4180  102.909   4.0042   96.750   3.3168 6.158211 5.199449 
1 1 1   24   17   11 o   53.488   3.8016   30.102   3.9033   38.076   5.3864   21.285   5.6641   61.357   4.3894   45.618   6.2082 15.73905 7.603175 
1 1 1   24   17   12 o  109.221   2.5757  120.060   5.3751  121.599   9.0775  119.229   6.6702  109.610   4.1408  108.832   3.0644 0.7784424 5.151400 
1 1 1   24   17   13 o   85.917   3.2317   79.117   4.9304   65.384   8.9687   85.064   5.9022   79.949   5.6090   91.885   3.2117 -11.93651 6.463465 
1 1 1   24   17   14 o   83.917   2.8239   72.513   4.5412   66.649   7.4164   76.030   5.7440   80.998   4.5781   86.836   3.3074 -5.837975 5.647842 
1 1 1   24   17   15 o   86.977   2.3756   76.548   4.1170   74.788   6.0495   78.067   5.6189   86.002   3.5171   87.952   3.1943 -1.949715 4.751142 
1 1 1   24   17   16 o   73.013   2.6400   52.237   3.7599   46.316   4.7253   62.454   6.2074   67.631   3.4934   78.395   3.9590 -10.76466 5.279960 
1 1 1   24   17   17 o   45.159   3.7737   21.207   3.3179   21.716   4.2675   20.429   5.2758   46.026   4.6359   44.291   5.9558 1.735332 7.547417 
1 1 1   24   17   18 o   48.074   3.2327   23.522   3.0894   20.721   4.1242   27.104   4.6633   44.843   4.5985   51.305   4.5447 -6.462063 6.465360 
1 1 1   24   17   19 o   35.466   4.9188   13.719   3.1950   13.616   3.8682   13.941   5.6680   36.073   5.3616   34.859   8.2482 1.213966 9.837651 
1 1 1   24   17   20 o   28.591   4.8857   9.7356   2.9670   12.986   3.8374   4.9043   4.6787   35.068   5.4712   22.113   8.0962 12.95521 9.771501 
1 1 1   24   17   21 o   24.624   5.2988   6.9566   2.8456   7.5488   3.6933   6.0915   4.4639   25.765   6.9903   23.483   7.9653 2.282183 10.59762 
1 1 1   24   17   22 o   23.879   5.9264   6.4694   3.4706   6.0669   5.5464   6.7284   4.4492   23.629   8.7895   24.128   7.9521 -0.4992142 11.85287 
1 1 1   24   17   23 o   62.280   3.9334   0.0000   0.0000  ?   ?    40.346   4.8994  ?   ?    62.280   3.9334      ?      ? 
1 1 1   24   17   24 o   18.979   5.2651   3.2778   2.9215   2.5424   3.9755   4.1412   4.3077   17.855   7.2062   20.103   7.6784 -2.248026 10.53024 
1 1 1   24   17   25 o   38.358   4.5373   16.458   3.3749   14.220   4.4034   19.645   5.2541   34.994   6.5343   41.721   6.2968 -6.726200 9.074531 
1 1 1   24   17   26 o   25.288   6.5576   8.7657   4.0794   9.4540   4.4230   4.8439   10.558   27.178   7.7541   23.399   10.577 3.779066 13.11515 
1 1 1   24   17   27 o   23.933   7.7180   7.5049   4.1963   7.5049   4.1963  ?   ?    23.933   7.7180  ?   ?       ?      ? 
1 1 1   24   18    0 o   74.523   4.2601   58.404   5.6968   60.510   6.8607   53.727   10.223   77.231   4.4730   71.815   7.2517 0.000000 0.000000 
1 1 1   24   18    1 o   83.039   2.5285   69.151   4.1859   77.386   6.0866   61.761   5.7660   87.731   3.4689   78.348   3.6797 9.382332 5.057046 
1 1 1   24   18    2 o   54.005   3.7608   29.654   4.0434   32.482   5.6728   26.734   5.7650   56.672   5.0049   51.339   5.6146 5.332603 7.521514 
1 1 1   24   18    3 o  104.756   2.7652  109.372   5.7273  103.493   7.4717  117.748   8.9180  101.418   3.6836  108.093   4.1252 -6.674843 5.530448 
1 1 1   24   18    4 o   48.130   5.6273   26.741   4.2807   19.847   8.6822   28.955   4.9204   42.709   10.274   53.551   4.5941 -10.84151 11.25456 
1 1 1   24   18    5 o   65.402   3.1993   41.484   4.0443   37.068   5.0068   49.774   6.8602   60.643   4.1281   70.161   4.8890 -9.517368 6.398671 
1 1 1   24   18    6 o   57.496   3.5573   33.029   3.9732   31.716   5.0075   35.261   6.5280   56.047   4.4672   58.946   5.5373 -2.898567 7.114645 
1 1 1   24   18    7 o  104.979   2.5041  110.909   5.2575  110.283   7.4174  111.540   7.4531  104.682   3.5428  105.277   3.5398 -0.5951996 5.008153 
1 1 1   24   18    8 o   45.271   3.7947   19.950   3.3628   16.476   4.2659   25.652   5.4654   40.290   5.2940   50.253   5.4379 -9.963028 7.589299 
1 1 1   24   18    9 o   75.938   2.8457   57.288   4.2674   63.845   6.7050   52.823   5.5327   79.499   4.2170   72.377   3.8221 7.121635 5.691401 
1 1 1   24   18   10 o   84.481   2.5877   71.975   4.3174   72.211   6.6565   71.804   5.6724   84.542   3.9368   84.421   3.3596 0.1214676 5.175455 
1 1 1   24   18   11 o   57.209   3.3210   33.360   3.7719   34.211   5.0771   32.313   5.6350   58.086   4.3703   56.331   5.0016 1.754696 6.641970 
1 1 1   24   18   12 o   44.623   4.0737   20.885   3.5404   16.401   5.1892   24.791   4.8426   39.886   6.5050   49.359   4.9055 -9.472561 8.147327 
1 1 1   24   18   13 o   87.702   2.3111   77.657   4.0486   74.390   5.7814   80.801   5.6715   85.867   3.3665   89.536   3.1671 -3.669182 4.622126 
1 1 1   24   18   14 o   39.137   5.0935   14.542   3.7435   24.464   6.5549   9.7403   4.5603   48.430   6.7674   29.843   7.6143 18.58648 10.18700 
1 1 1   24   18   15 o   30.440   4.8038   10.193   3.0333   15.091   4.2445   5.0811   4.3364   38.235   5.5505   22.646   7.8420 15.58943 9.607524 
1 1 1   24   18   16 o   23.936   5.7820   5.9602   3.3171   6.8368   4.1156   4.3349   5.6040   25.096   7.5713   22.776   8.7408 2.319670 11.56399 
1 1 1   24   18   17 o   23.940   5.4289   6.0659   2.9339   5.0800   3.8873   7.3709   4.4723   22.083   7.4330   25.797   7.9148 -3.714199 10.85787 
1 1 1   24   18   18 o   36.676   5.3952   14.972   3.8137   13.332   5.1018   17.049   5.7416   34.367   7.6237   38.984   7.6363 -4.616245 10.79050 
1 1 1   24   18   19 f   29.219   5.8461   10.015   3.5852   10.979   4.7789   8.7741   5.4222   30.904   7.7411   27.533   8.7626 3.371681 11.69221 
1 1 1   24   18   20 o   18.231   5.1566   2.2580   2.9171   3.6356   3.8333   0.3623   4.4965   19.629   7.3059   16.832   7.2791 2.796812 10.31318 
1 1 1   24   18   21 o   29.505   4.7498   10.476   2.8278   13.195   3.6671   6.4880   4.4415   35.211   5.2073   23.799   7.9452 11.41197 9.499644 
1 1 1   24   18   22 o   44.764   4.5234   21.528   3.7996   23.897   6.7463   20.427   4.5983   45.839   7.3588   43.688   5.2626 2.150131 9.046898 
1 1 1   24   18   23 f   37.260   4.2752   15.533   3.0923   13.448   4.3265   17.711   4.4215   34.178   6.5636   40.343   5.4799 -6.165314 8.550443 
1 1 1   24   18   24 o   26.474   5.9586   9.0272   3.5486   7.6863   5.9854   9.7540   4.4066   24.804   9.1496   28.143   7.6356 -3.339640 11.91711 
1 1 1   24   18   25 o   31.807   6.7254   14.264   4.1296   14.415   4.4916   13.435   10.500   34.835   6.6856   28.780   11.672 6.054745 13.45077 
1 1 1   24   18   26 o   26.838   6.0201   10.984   3.9600   12.746   4.2971   1.0551   10.199   32.377   6.8469   21.298   9.9040 11.07888 12.04028 
1 1 1   24   19    0 o  116.212   3.2615  135.058   7.2982  131.400   9.1481  141.461   12.104  114.196   4.0163  118.228   5.1399 0.000000 0.000000 
1 1 1   24   19    1 o  163.373   4.3473   0.0000   0.0000  ?   ?   269.372   14.205  ?   ?   163.373   4.3473      ?      ? 
1 1 1   24   19    2 o   85.334   2.8271   73.216   4.7825   74.722   7.2943   72.080   6.3339   86.061   4.2379   84.607   3.7432 1.453598 5.654264 
1 1 1   24   19    3 o   71.266   2.8752   51.039   4.0912   47.985   5.5969   54.543   5.9952   68.986   4.0566   73.546   4.0758 -4.560173 5.750492 
1 1 1   24   19    4 o   99.167   2.4573   98.423   4.8587   92.299   6.5644  105.842   7.2257   95.782   3.4267  102.551   3.5230 -6.768906 4.914638 
1 1 1   24   19    5 o   80.201   3.0042   65.930   4.5689   61.697   7.6767   68.252   5.6855   78.048   4.9179   82.355   3.4518 -4.306564 6.008451 
1 1 1   24   19    6 o   99.031   2.2272   97.914   4.3921   91.472   5.8850  106.014   6.5989   95.391   3.0847  102.671   3.2136 -7.280090 4.454496 
1 1 1   24   19    7 o   64.645   2.9916   41.941   3.8539   46.881   5.7186   37.831   5.2164   68.113   4.1979   61.177   4.2634 6.936260 5.983185 
1 1 1   24   19    8 o   37.369   4.8717   14.677   3.5158   19.441   5.1383   10.483   4.8211   43.586   5.8945   31.153   7.7581 12.43315 9.743366 
1 1 1   24   19    9 o   62.357   3.0602   39.125   3.7872   46.572   5.5999   32.848   5.1414   67.824   4.1283   56.891   4.5186 10.93298 6.120495 
1 1 1   24   19   10 o   47.983   3.6792   22.600   3.4621   17.996   4.4472   29.683   5.5158   41.995   5.2949   53.972   5.1099 -11.97620 7.358462 
1 1 1   24   19   11 o   35.894   5.0198   12.859   3.4859   9.4685   4.4243   18.410   5.6607   29.590   7.4704   42.199   6.7072 -12.60886 10.03955 
1 1 1   24   19   12 f   69.263   2.8215   48.512   3.9004   46.976   5.3173   50.302   5.7389   68.098   3.9042   70.427   4.0743 -2.329559 5.642923 
1 1 1   24   19   13 o   40.306   4.1460   16.769   3.3393   17.650   4.8359   15.966   4.6166   41.319   5.8520   39.294   5.8745 2.024879 8.291911 
1 1 1   24   19   14 o   31.073   4.7048   10.357   2.7810   10.005   3.5538   10.914   4.4667   30.561   6.0289   31.585   7.2244 -1.024349 9.409582 
1 1 1   24   19   15 o   35.078   4.9057   12.463   3.3211   9.3355   4.1852   17.782   5.4575   29.085   7.2194   41.071   6.6440 -11.98602 9.811304 
1 1 1   24   19   16 o   22.112   5.3344   5.0030   2.9369   6.7222   3.9170   2.7956   4.4386   24.695   7.3735   19.529   7.7108 5.165806 10.66887 
1 1 1   24   19   17 o   24.666   5.2893   6.5737   2.8409   5.2268   3.7678   8.3482   4.3249   22.145   7.3178   27.187   7.6392 -5.042721 10.57867 
1 1 1   24   19   18 o   41.210   3.7669   17.763   3.0361   17.361   3.8914   18.389   4.8540   40.822   4.7663   41.598   5.8344 -0.7760658 7.533812 
1 1 1   24   19   19 o   70.974   3.1901   53.923   3.8364   55.445   4.4298   49.354   7.6735   73.805   3.0010   68.143   5.6305 5.662361 6.380294 
1 1 1   24   19   20 o   47.675   3.2836   22.655   3.0429   17.067   3.8616   31.808   4.9421   40.238   4.7984   55.113   4.4837 -14.87474 6.567208 
1 1 1   24   19   21 o   21.056   5.3970   4.6912   2.9072   4.7725   3.7915   4.5751   4.5289   20.957   7.3254   21.155   7.9278 -0.1978626 10.79407 
1 1 1   24   19   22 o   19.910   5.2380   4.1142   2.7725   4.4378   3.5739   3.6252   4.3937   20.159   7.1057   19.660   7.6977 0.4982815 10.47596 
1 1 1   24   19   23 o   26.583   5.3482   8.6565   2.9774   8.2813   4.1174   9.0676   4.3104   26.021   7.5002   27.145   7.6261 -1.124712 10.69633 
1 1 1   24   19   24 o   17.064   5.0957   1.6225   2.9887   0.7430   4.0817   2.6390   4.3882   15.921   6.9107   18.208   7.4905 -2.287499 10.19141 
1 1 1   24   19   25 o   24.418   6.9044   7.9174   5.3679   10.206   6.3409   2.1294   10.084   26.930   9.4676   21.906   10.052 5.024752 13.80885 
1 1 1   24   20    0 o   97.203   4.0107   95.389   7.7684   95.389   7.7684  ?   ?    97.203   4.0107  ?   ?  0.000000 0.000000 
1 1 1   24   20    1 o   74.944   2.9720   56.898   4.4306   54.851   6.5467   58.629   6.0182   73.653   4.4443   76.236   3.9471 -2.583130 5.944036 
1 1 1   24   20    2 o  140.241   2.9186  198.572   8.1800  199.224   11.809  197.970   11.342  140.437   4.2044  140.045   4.0492 0.3916321 5.837222 
1 1 1   24   20    3 o  130.344   2.3272  171.010   6.0252  170.777   9.0611  171.195   8.0672  130.215   3.4793  130.472   3.0915 -0.2571411 4.654354 
1 1 1   24   20    4 o  108.851   2.3760  119.994   5.1136  114.469   7.7396  124.274   6.8122  106.550   3.6319  111.151   3.0644 -4.601326 4.751972 
1 1 1   24   20    5 o   99.835   4.2158  106.497   5.9490   95.663   15.015  108.515   6.4793   95.841   7.8330  103.830   3.1202 -7.988350 8.431606 
1 1 1   24   20    6 o   33.691   5.5256   11.769   3.6487   16.299   5.7407   8.6992   4.7260   38.961   7.6395   28.421   7.9855 10.53983 11.05128 
1 1 1   24   20    7 o   43.828   4.0399   19.656   3.5369   19.897   5.1439   19.440   4.8711   44.060   5.8373   43.596   5.5866 0.4642181 8.079820 
1 1 1   24   20    8 o  100.420   2.2969  101.147   4.5806  105.450   6.9600   97.860   6.0839  102.258   3.4032   98.583   3.0857 3.675446 4.593788 
1 1 1   24   20    9 o   65.826   2.8113   43.712   3.6947   46.128   5.4244   41.621   5.0462   67.509   4.0175   64.143   3.9336 3.366577 5.622568 
1 1 1   24   20   10 o   55.524   3.1632   31.339   3.5124   30.887   4.9621   31.794   4.9725   55.116   4.5015   55.931   4.4452 -0.8151474 6.326398 
1 1 1   24   20   11 o   36.153   4.6433   13.406   3.2491   11.153   4.2039   16.747   5.1202   32.150   6.7525   40.156   6.3754 -8.005596 9.286696 
1 1 1   24   20   12 o   29.102   5.2412   9.2029   3.0470   8.4661   4.0756   10.136   4.5878   27.834   7.2502   30.371   7.5708 -2.537857 10.48247 
1 1 1   24   20   13 o   44.291   3.6300   20.113   3.2069   18.228   4.3904   22.270   4.6954   42.054   5.2200   46.528   5.0458 -4.474571 7.260059 
1 1 1   24   20   14 o   33.318   5.1471   11.960   3.2269   11.149   4.0170   13.435   5.4181   32.008   6.5011   34.627   7.9817 -2.618980 10.29426 
1 1 1   24   20   15 o   20.613   5.4627   3.6931   3.0833   5.0615   4.4240   2.4005   4.2996   22.362   7.9034   18.863   7.5432 3.499126 10.92540 
1 1 1   24   20   16 o   35.450   5.1425   15.533   3.3257   18.372   4.0426   9.5879   5.8495   42.074   4.8042   28.825   9.0940 13.24866 10.28498 
1 1 1   24   20   17 o   38.105   4.6961   14.676   3.2425   12.754   3.8363   19.484   6.0673   34.732   5.5227   41.478   7.5968 -6.746323 9.392126 
1 1 1   24   20   18 f   29.428   5.2035   11.088   3.2127   13.681   3.8182   4.8018   5.9451   35.992   5.3043   22.865   8.9538 13.12659 10.40700 
1 1 1   24   20   19 o   36.738   5.0139   17.410   3.2378   20.655   3.9103   10.333   5.7746   44.448   4.3987   29.027   9.0115 15.42050 10.02776 
1 1 1   24   20   20 o   37.425   4.6166   15.311   3.1389   14.654   3.7878   16.749   5.6080   37.091   5.1061   37.760   7.6927 -0.6692543 9.233105 
1 1 1   24   20   21 o   32.676   4.9525   12.127   3.1301   9.3533   4.1009   15.999   4.8449   28.057   7.2559   37.296   6.7424 -9.239822 9.904962 
1 1 1   24   20   22 o   23.044   5.3481   6.4120   2.8491   6.9262   3.6582   5.6194   4.5423   24.042   7.1150   22.047   7.9865 1.995703 10.69614 
1 1 1   24   20   23 o   37.479   4.5334   16.974   3.1413   22.274   4.2771   10.766   4.6286   45.540   4.6960   29.418   7.7559 16.12199 9.066791 
1 1 1   24   20   24 o   19.433   5.4232   3.9021   3.1216   4.3647   4.1965   3.3290   4.6706   19.869   7.5816   18.997   7.7566 0.8715534 10.84649 
1 1 1   24   20   25 o   32.574   6.7154   14.545   3.8601   13.783   4.1830   18.915   10.020   33.716   6.4338   31.432   11.790 2.284813 13.43090 
1 1 1   24   21    0 o  111.332   4.4226  128.345   7.8255  129.397   8.7875  124.311   17.202  113.243   3.8900  109.422   7.9440 0.000000 0.000000 
1 1 1   24   21    1 o   65.611   2.8144   43.473   3.6898   45.313   5.3571   41.813   5.0894   66.925   4.0023   64.297   3.9578 2.628075 5.628724 
1 1 1   24   21    2 o   73.674   2.5608   54.807   3.7721   54.490   5.3941   55.110   5.2769   73.456   3.6717   73.893   3.5707 -0.4367294 5.121591 
1 1 1   24   21    3 o   90.544   2.4816   83.511   4.4411   76.341   6.6305   89.346   5.9809   86.912   3.8145   94.176   3.1754 -7.264320 4.963215 
1 1 1   24   21    4 o   72.107   2.6236   52.421   3.7802   55.232   5.4787   49.867   5.2224   73.949   3.7044   70.264   3.7163 3.685188 5.247208 
1 1 1   24   21    5 o   76.283   3.2331   59.745   4.5779   57.232   8.0643   60.939   5.5607   74.864   5.3860   77.701   3.5782 -2.837471 6.466263 
1 1 1   24   21    6 o   75.254   2.4853   57.081   3.7375   54.012   5.1925   60.381   5.3840   73.151   3.5492   77.358   3.4799 -4.207161 4.970580 
1 1 1   24   21    7 o   17.078   5.2050  -0.1466   3.2261  -0.5324   4.4306   0.2888   4.7069   16.456   7.1720   17.701   7.5451 -1.244949 10.40994 
1 1 1   24   21    8 o   27.175   5.4875   7.7825   3.2737   11.050   4.7072   4.7218   4.5560   31.878   7.4999   22.472   8.0125 9.406094 10.97492 
1 1 1   24   21    9 f   71.542   2.6016   51.820   3.7205   52.593   5.3656   51.104   5.1633   72.045   3.7238   71.040   3.6341 1.004929 5.203174 
1 1 1   24   21   10 o   53.099   3.1435   28.660   3.3306   31.490   4.8666   26.166   4.5679   55.571   4.3787   50.626   4.5114 4.944881 6.286974 
1 1 1   24   21   11 o   28.336   5.5862   8.8029   3.2517   8.6008   4.2481   9.0890   5.0531   27.983   7.4545   28.688   8.3217 -0.7056084 11.17232 
1 1 1   24   21   12 o   46.211   3.4886   22.611   3.1254   26.978   4.2519   17.477   4.6098   51.403   4.1358   41.018   5.6192 10.38523 6.977117 
1 1 1   24   21   13 o   82.851   2.4743   70.765   4.0204   75.555   5.3107   64.335   6.1533   86.341   3.0755   79.361   3.8768 6.979782 4.948510 
1 1 1   24   21   14 o   46.172   3.5909   20.481   3.1860   15.515   3.9267   30.048   5.4503   38.609   5.0853   53.736   5.0714 -15.12750 7.181818 
1 1 1   24   21   15 o   55.367   2.8933   30.311   3.1416   24.677   4.0149   39.206   5.0452   48.985   4.0981   61.749   4.0853 -12.76339 5.786520 
1 1 1   24   21   16 o   26.123   5.6374   7.8358   3.3184   9.8952   4.5536   5.5034   4.8459   29.293   7.6789   22.952   8.2555 6.340923 11.27472 
1 1 1   24   21   17 o   24.742   5.4850   6.9440   2.9658   6.9618   3.7418   6.9139   4.8644   24.744   7.1557   24.741   8.3149 0.2346039E-02 10.97001 
1 1 1   24   21   18 o   40.617   4.0680   18.519   3.0423   20.284   3.8822   15.711   4.8976   44.032   4.4084   37.202   6.8382 6.829170 8.136041 
1 1 1   24   21   19 o   50.903   3.5477   27.460   3.3470   27.318   4.0450   27.767   5.9607   51.274   3.9444   50.532   5.8979 0.7424202 7.095359 
1 1 1   24   21   20 o   24.472   5.1253   7.3513   2.9531   10.052   3.7873   3.1629   4.7164   29.482   6.5903   19.462   7.8514 10.01937 10.25066 
1 1 1   24   21   21 o   28.133   5.7031   9.8398   3.2865   9.7188   4.0750   10.065   5.5588   28.412   7.1674   27.855   8.8730 0.5570087 11.40623 
1 1 1   24   21   22 o   19.778   5.3634   4.0383   3.0069   4.8598   3.9579   2.9169   4.6242   20.730   7.4604   18.826   7.7076 1.903433 10.72687 
1 1 1   24   21   23 o   23.135   5.1756   6.2264   2.8904   2.9721   3.9273   10.073   4.2695   17.949   7.1960   28.321   7.4408 -10.37213 10.35125 
1 1 1   24   21   24 o   15.011   6.6556   0.2820   3.9864   0.2820   3.9864  ?   ?    15.011   6.6556  ?   ?       ?      ? 
1 1 1   24   22    0 o   79.360   5.4883   72.723   6.2463   77.059   6.9603   54.783   14.158   87.245   4.0071   71.475   10.219 0.000000 0.000000 
1 1 1   24   22    1 o   21.433   5.6227   3.8583   3.2382   4.8278   4.4556   2.7728   4.7143   22.576   7.9363   20.291   7.9672 2.285124 11.24549 
1 1 1   24   22    2 o   78.563   2.4838   62.315   3.9008   64.959   5.5433   59.721   5.4902   80.227   3.4548   76.900   3.5697 3.326355 4.967685 
1 1 1   24   22    3 o   86.007   2.2824   74.522   3.9235   78.422   5.6320   70.844   5.4689   88.199   3.1928   83.815   3.2625 4.384033 4.564847 
1 1 1   24   22    4 o   41.921   4.0801   18.164   3.3889   15.394   4.7953   20.928   4.7899   38.621   6.2082   45.222   5.2960 -6.601051 8.160201 
1 1 1   24   22    5 o   85.488   2.9397   76.368   4.6956   67.725   7.9893   80.929   5.8038   81.432   4.9055   89.545   3.2407 -8.113068 5.879335 
1 1 1   24   22    6 o   89.826   2.6699   82.436   4.5744   79.523   7.6533   84.055   5.7057   88.392   4.3292   91.259   3.1261 -2.866585 5.339870 
1 1 1   24   22    7 o   60.134   3.4263   39.138   3.8707   26.165   5.7926   49.604   5.2028   50.322   5.7556   69.946   3.7191 -19.62448 6.852653 
1 1 1   24   22    8 o   74.425   2.4853   55.504   3.6680   46.356   4.9365   66.780   5.4809   67.614   3.6505   81.235   3.3735 -13.62135 4.970547 
1 1 1   24   22    9 o   50.441   3.3347   26.126   3.3565   27.466   4.6833   24.711   4.8131   51.823   4.5186   49.058   4.9054 2.764515 6.669398 
1 1 1   24   22   10 o   25.111   5.4349   6.5960   3.0470   4.5686   4.1008   9.0951   4.5528   21.603   7.6118   28.619   7.7597 -7.015697 10.86980 
1 1 1   24   22   11 o   30.709   5.2352   10.822   3.1675   12.236   4.0827   8.6834   5.0204   33.589   6.3098   27.828   8.3555 5.760662 10.47036 
1 1 1   24   22   12 o   34.406   4.9160   13.506   3.2002   15.227   4.0714   10.724   5.1767   38.193   5.3300   30.618   8.2619 7.575043 9.832045 
1 1 1   24   22   13 o   50.082   3.4709   26.353   3.4180   28.036   4.5407   24.153   5.1921   52.149   4.3535   48.014   5.4069 4.135452 6.941705 
1 1 1   24   22   14 f   21.674   4.6782   3.8858   2.8848   9.7513   3.9365  -2.9177   4.2397   29.495   6.8065   13.853   6.4199 15.64282 9.356493 
1 1 1   24   22   15 o   39.059   4.3315   15.420   3.0609   7.4743   3.8659   28.771   5.0110   25.634   7.2289   52.484   4.7738 -26.84991 8.662955 
1 1 1   24   22   16 o   52.738   3.0469   28.820   3.1560   28.362   4.0838   29.498   4.9729   52.405   3.8964   53.070   4.6852 -0.6655922 6.093708 
1 1 1   24   22   17 o   20.739   5.5525   4.1794   3.1839   5.1187   4.4994   3.2374   4.5061   21.902   7.9472   19.576   7.7566 2.326185 11.10509 
1 1 1   24   22   18 o   29.306   4.6662   8.6061   2.8179   4.3376   3.5199   16.224   4.7022   20.121   7.0558   38.492   6.1081 -18.37082 9.332376 
1 1 1   24   22   19 o   19.235   5.4937   2.8339   3.0229   2.1986   3.5986   4.3566   5.5716   17.067   6.8693   21.403   8.5753 -4.336250 10.98740 
1 1 1   24   22   20 o   18.779   5.2992   3.0205   2.9801   2.1544   3.9242   4.2005   4.5804   17.283   7.0922   20.275   7.8756 -2.991436 10.59835 
1 1 1   24   22   21 f   26.821   5.4735   9.4425   3.2509   11.347   4.0342   5.9149   5.4900   31.010   6.6949   22.631   8.6612 8.379534 10.94709 
1 1 1   24   22   22 o   30.903   5.5154   11.238   3.3359   8.3626   4.1294   16.641   5.6598   25.715   7.5432   36.090   8.0486 -10.37448 11.03087 
1 1 1   24   22   23 o   28.841   5.6670   10.611   3.2672   9.3665   4.0413   12.958   5.5513   27.087   7.2958   30.596   8.6736 -3.508591 11.33402 
1 1 1   24   23    0 o   73.541   3.9391   58.257   5.2331   62.764   6.4142   49.283   9.0500   78.581   4.1049   68.501   6.7244 0.000000 0.000000 
1 1 1   24   23    1 o   26.651   5.0543   7.7613   2.9586   3.7374   4.3161   11.328   4.0634   20.833   7.7528   32.469   6.4869 -11.63543 10.10867 
1 1 1   24   23    2 o   50.994   3.3771   26.636   3.4165   26.892   4.5665   26.310   5.1490   51.349   4.4465   50.639   5.0840 0.7103691 6.754144 
1 1 1   24   23    3 o   86.182   2.2880   75.013   3.9421   72.278   5.4969   77.910   5.6565   84.561   3.2502   87.803   3.2212 -3.241364 4.576005 
1 1 1   24   23    4 f   65.996   2.6657   44.084   3.5092   39.800   4.8414   48.826   5.0939   62.602   3.8668   69.390   3.6705 -6.788261 5.331469 
1 1 1   24   23    5 o   63.162   2.8140   40.721   3.5398   38.354   5.1469   42.846   4.8762   61.355   4.1943   64.969   3.7527 -3.613300 5.628099 
1 1 1   24   23    6 o   41.935   5.5443   18.216   3.9647   20.988   8.0247   17.321   4.5602   42.955   9.5866   40.916   5.5726 2.038666 11.08862 
1 1 1   24   23    7 o   18.966   5.3410   2.3332   3.0414   2.5858   4.2797   2.0755   4.3231   19.230   7.5782   18.702   7.5283 0.5284977 10.68201 
1 1 1   24   23    8 o   51.905   3.1285   27.544   3.2387   26.574   4.3913   28.701   4.7960   50.939   4.3103   52.871   4.5355 -1.932827 6.257003 
1 1 1   24   23    9 o   65.499   2.6354   43.476   3.4396   40.523   4.6283   47.119   5.1406   63.050   3.6704   67.948   3.7828 -4.897900 5.270775 
1 1 1   24   23   10 o   64.727   2.5679   42.680   3.3215   40.768   4.5876   44.785   4.8151   63.208   3.6290   66.247   3.6342 -3.038891 5.135887 
1 1 1   24   23   11 o   35.536   4.5905   13.638   3.1077   12.579   4.0535   15.149   4.8406   33.978   6.1944   37.094   6.7765 -3.116093 9.181090 
1 1 1   24   23   12 o   46.286   4.2975   22.798   3.9608   22.974   5.8862   22.653   5.3543   46.318   6.3541   46.255   5.7879 0.6336975E-01 8.595015 
1 1 1   24   23   13 o   34.450   4.5210   13.335   2.9865   15.752   4.0486   10.449   4.4233   38.678   5.2338   30.222   7.3732 8.455851 9.041952 
1 1 1   24   23   14 o   41.432   3.9437   17.001   3.0357   11.513   3.7886   26.843   5.0737   32.320   6.0843   50.544   5.0190 -18.22449 7.887317 
1 1 1   24   23   15 o   21.095   5.3974   4.5857   2.8827   4.3310   3.7033   4.9774   4.5920   20.351   7.2271   21.840   8.0184 -1.489016 10.79476 
1 1 1   24   23   16 o   24.160   5.2840   6.3448   2.8255   4.4307   3.6332   9.2739   4.4944   20.378   7.1663   27.942   7.7669 -7.563719 10.56794 
1 1 1   24   23   17 o   22.468   5.3340   5.8047   2.9051   7.0708   3.7865   3.9928   4.5295   24.583   7.2272   20.353   7.8470 4.229876 10.66807 
1 1 1   24   23   18 o   23.650   4.9246   6.5013   2.4601   5.9598   3.2250   7.2550   3.8049   22.625   6.6756   24.674   7.2417 -2.048710 9.849175 
1 1 1   24   23   19 o   34.670   5.9613   16.912   4.2183   19.826   5.0249   9.9564   7.7631   42.174   5.9573   27.165   10.328 15.00940 11.92258 
1 1 1   24   23   20 o   23.882   5.7777   6.3144   3.2280   4.3197   3.9788   10.156   5.5215   19.954   7.4400   27.810   8.8417 -7.856686 11.55548 
1 1 1   24   23   21 o   14.666   4.8226  -1.9612   3.2096  -2.2221   3.9197  -1.4304   5.5912   13.141   6.1218   16.192   7.4533 -3.051371 9.645136 
1 1 1   24   23   22 o   17.616   5.2199   2.3456   3.2225   4.0763   4.0087  -0.8157   5.4179   19.112   7.3793   16.119   7.3848 2.993309 10.43983 
1 1 1   24   24    0 o  118.471   3.0632  142.932   7.1387  145.528   9.4106  139.413   10.956  119.901   3.9336  117.041   4.6968 0.000000 0.000000 
1 1 1   24   24    1 o   40.491   3.8586   17.025   3.1138   18.221   4.3465   15.764   4.4630   42.027   5.1712   38.955   5.7283 3.071205 7.717161 
1 1 1   24   24    2 o   22.067   5.3650   3.9122   3.1866  -0.0717   4.3826   8.3807   4.6415   16.598   7.1821   27.536   7.9718 -10.93787 10.72996 
1 1 1   24   24    3 f   39.714   4.0538   16.429   3.2143   15.329   4.5387   17.535   4.5528   38.328   5.9208   41.101   5.5387 -2.772575 8.107583 
1 1 1   24   24    4 o   19.615   5.3397   2.4705   3.1149  -0.1676   4.3439   5.2628   4.4691   16.401   7.1244   22.828   7.9557 -6.426895 10.67943 
1 1 1   24   24    5 o   83.577   2.4836   71.546   4.1104   60.591   5.8440   82.271   5.7825   77.085   3.7906   90.069   3.2101 -12.98436 4.967228 
1 1 1   24   24    6 o   44.603   4.7468   21.249   3.8543   21.962   6.7797   20.908   4.6850   44.362   7.9271   44.843   5.2237 -0.4810143 9.493522 
1 1 1   24   24    7 o   56.422   3.0392   32.674   3.4135   28.572   4.7194   37.174   4.9431   52.648   4.4821   60.197   4.1058 -7.549625 6.078363 
1 1 1   24   24    8 o   37.376   4.2564   14.990   3.1023   15.663   4.2869   14.249   4.4952   38.640   5.5472   36.112   6.4572 2.528629 8.512752 
1 1 1   24   24    9 o   90.239   2.5253   83.225   4.5481   84.517   6.2631   81.783   6.6152   91.048   3.4394   89.429   3.6986 1.618530 5.050655 
1 1 1   24   24   10 o   57.812   3.4289   37.906   3.5884   49.175   4.7356   22.710   5.4990   69.408   3.4115   46.216   5.9492 23.19105 6.857899 
1 1 1   24   24   11 o   35.800   4.2890   14.180   2.9216   17.664   4.0894   10.547   4.1756   41.057   4.9801   30.543   6.9844 10.51360 8.578073 
1 1 1   24   24   12 o   47.669   3.2332   23.925   3.0437   26.221   4.1398   21.223   4.4903   50.369   4.1094   44.969   4.9927 5.400482 6.466428 
1 1 1   24   24   13 o   56.830   2.8886   32.211   3.2195   26.343   4.1118   41.511   5.1759   50.399   4.0792   63.261   4.0910 -12.86143 5.777164 
1 1 1   24   24   14 o   15.360   4.8185  -1.0970   2.9186  -2.7957   3.7467   1.5248   4.6546   12.773   5.9639   17.946   7.5699 -5.173129 9.636981 
1 1 1   24   24   15 o   24.055   5.0510   6.6106   2.6419   5.1278   3.6175   8.3056   3.8676   21.435   7.1704   26.675   7.1159 -5.240095 10.10200 
1 1 1   24   24   16 o   22.992   5.3887   6.4023   3.0305   7.9601   3.5976   2.5954   5.6237   26.113   6.8162   19.870   8.3482 6.242502 10.77738 
1 1 1   24   24   17 o   22.874   5.6990   6.0313   3.0652   5.9252   3.6371   6.2914   5.6946   22.424   7.1807   23.323   8.8516 -0.8992329 11.39800 
1 1 1   24   24   18 o   33.345   5.0634   15.661   3.2829   19.638   3.9528   6.8176   5.8940   42.863   4.6110   23.826   9.0162 19.03700 10.12683 
1 1 1   24   24   19 o   17.155   5.3558   1.0542   3.3289   2.3802   3.7026  -4.5370   7.6032   17.139   6.9391   17.171   8.1601 -0.3177071E-01 10.71159 
1 1 1   24   24   20 o   25.966   5.8865   8.0244   4.0738   15.117   5.8428   1.3142   5.6831   33.758   8.6221   18.174   8.0163 15.58397 11.77293 
1 1 1   24   24   21 f   20.715   5.9221   4.7249   3.8649   2.6250   5.2979   7.1137   5.6505   18.459   7.9407   22.971   8.7882 -4.512440 11.84429 
1 1 1   24   25    0 f   17.824   7.5984   4.0427   4.6038   3.4857   5.6842   5.1047   7.8491   16.404   9.8532   19.244   11.570 0.000000 0.000000 
1 1 1   24   25    1 o   36.546   4.7423   14.648   3.3491   18.099   4.7518   11.241   4.7211   41.507   5.7241   31.585   7.5625 9.922264 9.484528 
1 1 1   24   25    2 o   63.857   2.8121   41.762   3.5888   39.568   5.0219   44.051   5.1304   62.118   4.0422   65.595   3.9106 -3.477028 5.624280 
1 1 1   24   25    3 o   33.214   5.0093   11.253   3.2722   7.4927   4.1327   17.571   5.3574   25.880   7.5318   40.547   6.6064 -14.66635 10.01862 
1 1 1   24   25    4 o   41.967   3.8754   17.973   3.2093   15.311   4.1567   21.902   5.0498   38.236   5.4356   45.697   5.5253 -7.461208 7.750757 
1 1 1   24   25    5 o   31.034   5.1463   11.068   3.1146   12.202   4.0262   9.3792   4.9150   33.430   6.2535   28.638   8.1751 4.791704 10.29261 
1 1 1   24   25    6 o   17.748   5.1747   1.6466   2.9451   2.4372   3.7045   0.2888   4.8550   18.009   7.0647   17.488   7.5631 0.5214748 10.34945 
1 1 1   24   25    7 o   22.719   6.1140   3.7457   3.3643   2.3865   3.8368   8.2664   6.9976   18.088   7.1605   27.349   9.9122 -9.261007 12.22803 
1 1 1   24   25    8 o   26.016   6.1818   6.3911   3.4089   4.7492   3.9293   11.388   6.8548   21.342   7.4576   30.690   9.8611 -9.347765 12.36352 
1 1 1   24   25    9 o   17.968   5.6084  -0.1505   3.4357  -0.6767   3.9606   1.4494   6.9061   14.995   6.6430   20.941   9.0380 -5.946167 11.21671 
1 1 1   24   25   10 o   20.445   5.3518   3.7818   3.2091   6.4170   3.9445  -1.3772   5.5191   23.848   7.4567   17.042   7.6788 6.805878 10.70358 
1 1 1   24   25   11 f   40.687   4.8693   20.609   3.4542   25.211   4.3318   12.575   5.7241   49.150   4.4068   32.225   8.6844 16.92530 9.738524 
1 1 1   24   25   12 o   56.185   5.2981   33.698   5.9535   33.698   5.9535  ?   ?    56.185   5.2981  ?   ?       ?      ? 
1 1 1   24   25   13 o   57.885   3.2980   29.921   3.4648   23.189   4.0005   50.131   6.9315   47.110   4.2459   68.660   5.0477 -21.55080 6.595984 
1 1 1   24   25   14 o   34.232   5.3351   14.368   3.2488   15.170   3.7843   12.118   6.3353   37.712   5.0174   30.753   9.4170 6.959127 10.67030 
1 1 1   24   25   15 o   15.981   5.0903  -0.7317   2.9727  -1.3672   3.4386   1.1484   5.9143   13.099   5.9611   18.862   8.2529 -5.763021 10.18065 
1 1 1   24   25   16 o   38.647   4.7640   17.237   3.2248   17.216   3.8306   17.288   5.9751   40.050   4.7823   37.244   8.2409 2.806282 9.528032 
1 1 1   24   25   17 o   17.801   5.0726   2.1848   3.0818   4.7146   3.6481  -4.1190   5.7587   20.413   7.1807   15.189   7.1666 5.224068 10.14511 
1 1 1   24   25   18 o   18.124   5.6471   1.2130   3.9651   0.5978   5.3126   1.9866   5.9575   17.263   7.6650   18.984   8.2949 -1.720938 11.29413 
1 1 1   24   25   19 o   35.462   6.6137   15.608   4.8746   9.1699   6.0276   27.778   8.2874   25.833   9.2156   45.090   9.4888 -19.25695 13.22743 
1 1 1   24   25   20 o   18.327   5.6772   2.1468   4.0166   0.4246   5.7181   3.8243   5.6434   17.070   7.7466   19.584   8.3015 -2.513407 11.35448 
1 1 1   24   26    0 o   58.347   4.1325   35.990   4.3436   35.887   5.2192   36.223   7.8345   58.886   4.4831   57.807   6.9435 0.000000 0.000000 
1 1 1   24   26    1 o   20.964   5.2206   4.3362   2.8041   2.4910   4.0003   6.1186   3.9318   18.423   7.3056   23.505   7.4598 -5.082079 10.44129 
1 1 1   24   26    2 o   48.885   3.2095   24.719   3.1261   23.910   4.2143   25.709   4.6613   48.058   4.3846   49.712   4.6883 -1.654064 6.419080 
1 1 1   24   26    3 o   48.358   3.5253   24.008   3.3141   22.575   4.1701   26.465   5.4603   46.648   4.4697   50.068   5.4528 -3.420364 7.050660 
1 1 1   24   26    4 o   46.092   3.3463   22.227   3.0736   23.717   4.2822   20.643   4.4143   47.789   4.4803   44.395   4.9716 3.394070 6.692509 
1 1 1   24   26    5 f   26.933   5.9390   8.8713   3.5310   10.179   4.0427   4.6630   7.2509   30.036   6.8749   23.829   9.6863 6.207294 11.87809 
1 1 1   24   26    6 o   30.627   6.0550   10.911   3.5464   10.863   4.0966   11.054   7.0844   31.073   6.7796   30.182   10.034 0.8915501 12.11002 
1 1 1   24   26    7 o   49.182   3.7893   25.866   3.4535   24.785   6.0654   26.385   4.2009   47.875   6.3346   50.488   4.1603 -2.612823 7.578556 
1 1 1   24   26    8 o   57.123   2.6533   33.697   3.0231   31.036   4.2876   36.329   4.2630   54.801   3.9119   59.444   3.5857 -4.643101 5.306672 
1 1 1   24   26    9 o   21.769   5.5258   5.1306   3.1360   6.4713   3.8317   2.4109   5.4574   23.734   7.3351   19.803   8.2665 3.930267 11.05163 
1 1 1   24   26   10 o   39.626   4.9759   17.861   3.4000   17.968   3.9967   17.581   6.4683   41.228   4.8470   38.023   8.6915 3.204552 9.951707 
1 1 1   24   26   11 o   29.758   5.4594   11.363   3.3191   13.033   3.8834   6.8362   6.3935   34.770   5.5845   24.746   9.3827 10.02370 10.91889 
1 1 1   24   26   12 o   19.370   5.3910   3.3739   2.9923   4.0424   3.5845   1.8371   5.4349   19.678   7.0980   19.063   8.1161 0.6154079 10.78203 
1 1 1   24   26   13 o   24.068   5.7647   6.6977   3.0552   6.5620   3.5422   7.0918   6.0376   23.634   7.0027   24.502   9.1592 -0.8678989 11.52946 
1 1 1   24   26   14 o   43.740   4.0318   17.534   3.1440   13.692   3.5866   30.282   6.5332   35.604   5.0367   51.876   6.2970 -16.27142 8.063568 
1 1 1   24   26   15 o   25.782   6.1927   7.9661   3.7150   6.2578   4.6512   10.976   6.1740   22.887   8.1023   28.677   9.3675 -5.789169 12.38539 
1 1 1   24   26   16 o   22.002   6.0136   5.5146   3.7667   6.2332   4.8282   4.3968   6.0212   22.730   8.2340   21.274   8.7667 1.456184 12.02720 
1 1 1   24   26   17 o   28.049   6.3734   10.582   4.2189   7.0277   5.7775   14.641   6.1750   23.454   8.9116   32.643   9.1139 -9.189304 12.74671 
1 1 1   24   26   18 o   33.449   9.1863   0.0000   0.0000  ?   ?    15.652   6.3307  ?   ?    33.449   9.1863      ?      ? 
1 1 1   24   27    0 o   13.905   6.4686   0.5247   3.9899   0.4064   4.7172   0.8221   7.4792   12.413   8.0901   15.396   10.096 0.000000 0.000000 
1 1 1   24   27    1 o   42.977   3.4009   19.264   2.9159   21.068   4.2950   17.721   3.9715   44.843   4.7890   41.111   4.8303 3.731804 6.801895 
1 1 1   24   27    2 o   23.956   5.1281   6.5343   2.7145   5.1240   3.9544   7.7910   3.7328   21.797   7.4943   26.116   7.0017 -4.319527 10.25613 
1 1 1   24   27    3 o   42.293   4.4134   20.073   3.3702   21.163   4.1638   18.003   5.7390   44.970   4.6295   39.617   7.5154 5.353130 8.826861 
1 1 1   24   27    4 o   18.610   5.2808   2.2674   3.2042   4.5144   3.9137  -2.3008   5.5802   20.799   7.4253   16.420   7.5110 4.379412 10.56169 
1 1 1   24   27    5 o   23.641   5.5144   6.6155   3.3065   8.9030   3.9634   1.3791   5.9967   27.733   7.1120   19.548   8.4292 8.184618 11.02872 
1 1 1   24   27    6 o   24.787   5.6447   7.4621   3.3401   9.2450   4.0431   3.6301   5.9274   28.205   7.1536   21.368   8.7337 6.837032 11.28947 
1 1 1   24   27    7 o   71.729   3.8640   53.646   5.2566   60.232   9.1860   50.439   6.4098   74.222   6.1882   69.235   4.6290 4.986603 7.727987 
1 1 1   24   27    8 o   28.983   5.1992   10.634   3.1554   12.827   3.8241   5.9561   5.5852   34.521   5.5389   23.446   8.8004 11.07481 10.39839 
1 1 1   24   27    9 o   19.351   5.3660   3.1501   3.2500   5.3809   3.7565  -3.4901   6.4811   21.846   7.3069   16.857   7.8604 4.988434 10.73202 
1 1 1   24   27   10 o   22.820   5.8455   5.7155   3.1275   5.7573   3.5710   5.5778   6.4796   22.339   7.1113   23.300   9.2795 -0.9609947 11.69103 
1 1 1   24   27   11 f   28.340   5.7366   8.9363   2.9857   8.0291   3.3785   12.172   6.3799   26.281   6.4639   30.399   9.4790 -4.118042 11.47315 
1 1 1   24   27   12 o   42.322   5.9934   21.375   3.9835   20.827   4.4397   23.641   9.0228   43.892   5.0575   40.752   10.868 3.139816 11.98686 
1 1 1   24   27   13 o   17.620   5.4124   1.2654   3.4099   1.7343   4.1297   0.2608   6.0448   17.069   7.1617   18.172   8.1169 -1.102602 10.82471 
1 1 1   24   27   14 o   15.784   5.2108  -3.1710   4.0261  -4.9744   5.3708  -0.8577   6.0831   14.149   6.7652   17.419   7.9274 -3.269975 10.42167 
1 1 1   24   27   15 o   21.928   6.0110   5.3330   3.5847   4.2719   4.3703   7.5148   6.2669   19.846   7.6962   24.011   9.2358 -4.165148 12.02206 
1 1 1   24   27   16 o   20.646   5.7261   3.8078   3.9912   8.3340   5.1570  -2.9527   6.3026   25.085   8.5613   16.206   7.6063 8.878206 11.45218 
1 1 1   24   27   17 o   21.059   6.1054   5.2446   4.1179   5.8952   5.6931   4.5307   5.9636   21.647   8.6701   20.471   8.5985 1.175285 12.21088 
1 1 1   24   28    0 o   21.034   7.5308   4.0650   3.1956   2.0771   3.4926   14.286   7.9193   12.780   7.6994   29.289   12.945 0.000000 0.000000 
1 1 1   24   28    1 o   19.285   5.4150   2.7256   3.3970   5.3313   4.0848  -3.1177   6.1171   21.951   7.6102   16.619   7.7055 5.332527 10.83001 
1 1 1   24   28    2 f   23.459   5.9323   5.8546   3.2897   5.2792   3.9103   7.2484   6.0856   21.801   7.4550   25.117   9.2299 -3.315430 11.86452 
1 1 1   24   28    3 o   26.879   5.6311   9.0298   3.2591   10.229   3.8824   6.1679   5.9974   29.885   6.6670   23.872   9.0769 6.012785 11.26228 
1 1 1   24   28    4 o   44.253   4.5972   16.854   3.4762   12.952   3.8757   32.907   7.8609   34.647   5.5931   53.860   7.2976 -19.21232 9.194436 
1 1 1   24   28    5 o   31.238   5.3147   9.6490   3.1677   6.1030   3.7578   18.355   5.8881   23.000   7.2923   39.477   7.7334 -16.47678 10.62937 
1 1 1   24   28    6 o   31.621   5.3994   11.863   3.1942   11.842   3.8323   11.912   5.7808   32.431   6.1319   30.811   8.8889 1.619404 10.79872 
1 1 1   24   28    7 o   27.928   6.4034   9.8591   4.0923   10.304   5.6833   9.3804   5.8973   28.555   8.9551   27.302   9.1552 1.253040 12.80670 
1 1 1   24   28    8 o   19.554   5.6554   3.0206   3.5956   4.7847   4.3188  -0.9637   6.4904   21.017   7.7683   18.090   8.2211 2.926607 11.31073 
1 1 1   24   28    9 o   19.574   5.6212   3.3125   3.4695   4.7828   4.0994  -0.3992   6.5134   20.799   7.5820   18.350   8.3009 2.448771 11.24241 
1 1 1   24   28   10 o   16.332   5.2932  -2.7291   3.5901  -5.0980   4.3117   2.6262   6.4827   12.328   5.9346   20.336   8.7664 -8.007699 10.58631 
1 1 1   24   28   11 o   21.190   5.9626   4.5318   3.6522   4.5320   4.4661   4.5315   6.3457   20.590   7.8316   21.790   8.9930 -1.200127 11.92514 
1 1 1   24   28   12 o   35.024   6.7062   14.397   4.1042   12.563   4.5944   21.639   9.1315   32.163   7.3068   37.885   11.247 -5.722675 13.41234 
1 1 1   24   28   13 o   24.085   6.3111   7.2363   3.9523   5.8287   5.0152   9.5430   6.4202   21.984   8.3176   26.186   9.4940 -4.201397 12.62216 
1 1 1   24   28   14 o   26.441   6.3792   9.4338   3.9743   9.0461   5.0288   10.079   6.4863   26.136   8.4510   26.745   9.5580 -0.6091652 12.75834 
1 1 1   24   28   15 o   23.106   5.9867   5.2836   3.5132   2.1888   4.1920   12.587   6.4398   17.113   7.1995   29.098   9.5671 -11.98496 11.97339 
1 1 1   24   29    0 o   24.029   9.4918   10.109   6.3048   15.027   11.242   7.8521   7.6151   27.177   14.808   20.882   11.879 0.000000 0.000000 
1 1 1   24   29    1 o   26.865   6.5876   9.1376   4.3366   8.4933   6.1463   9.7762   6.1194   26.101   9.3065   27.629   9.3261 -1.527802 13.17522 
1 1 1   24   29    2 o   23.826   6.4018   6.5089   4.2195   7.0677   5.9686   5.9506   5.9659   24.435   9.1121   23.218   8.9944 1.217140 12.80352 
1 1 1   24   29    3 o   19.919   5.9269   2.3488   4.1127  -0.2276   5.7645   5.0198   5.8695   17.657   7.9058   22.181   8.8324 -4.523331 11.85381 
1 1 1   24   29    4 o   19.049   6.2200  -1.9494   5.5942  -3.7852   8.1705  -0.3293   7.6756   18.432   8.6526   19.666   8.9379 -1.233768 12.43995 
1 1 1   24   29    5 o   40.061   6.5217   19.806   4.9238   24.770   8.4574   17.261   6.0560   42.928   10.023   37.194   8.3470 5.733715 13.04346 
1 1 1   24   29    6 o   21.374   6.0048   4.4539   3.4817   4.1066   4.0347   5.4669   6.8903   19.799   7.4692   22.950   9.4043 -3.150957 12.00959 
1 1 1   24   29    7 o   39.978   5.2818   15.704   3.8587   10.017   4.5212   30.959   7.4043   28.458   7.7402   51.499   7.1887 -23.04193 10.56355 
1 1 1   24   29    8 o   33.507   5.7288   14.459   3.6282   15.276   4.2598   12.300   6.9246   37.156   5.7322   29.858   9.9206 7.298000 11.45765 
1 1 1   24   29    9 o   50.505   4.1203   25.254   3.8772   20.180   4.5756   38.176   7.3014   42.934   5.3286   58.077   6.2860 -15.14283 8.240594 
1 1 1   24   29   10 o   56.809   5.1096   36.090   5.6092   52.145   9.2482   26.748   7.0549   66.537   6.9497   47.081   7.4923 19.45625 10.21921 
1 1 1   24   29   11 o   31.511   6.0466   12.914   3.6857   12.467   4.3760   14.007   6.8368   31.950   7.0378   31.072   9.8345 0.8787384 12.09330 
1 1 1   24   29   12 o   20.763   6.3557   3.6412   4.2661   3.7291   4.7918   3.3054   9.3681   19.476   7.8904   22.050   9.9659 -2.573689 12.71135 
1 1 1   24   29   13 o   24.258   5.7890   8.0585   3.9795   12.160   4.9575   0.6278   6.6730   30.226   8.0532   18.291   8.3184 11.93563 11.57804 
1 1 1   24   30    0 o   20.486   9.2136   6.7758   8.1301   9.3042   11.165   3.9218   11.862   21.976   13.489   18.996   12.555 0.000000 0.000000 
1 1 1   24   30    1 o   25.813   6.8232   6.4984   4.7234   15.234   8.2529   2.2431   5.7600   32.268   10.830   19.358   8.3020 12.91038 13.64630 
1 1 1   24   30    2 o   41.779   6.4370   20.739   5.0460   30.448   8.7846   15.958   6.1644   48.366   9.4175   35.192   8.7778 13.17362 12.87398 
1 1 1   24   30    3 o   26.356   7.2556   9.0784   5.2583   6.3166   11.312   9.8396   5.9389   25.362   11.232   27.350   9.1874 -1.987766 14.51121 
1 1 1   24   30    4 o   25.453   7.1779   7.7992   5.4388   10.598   8.5125   5.8683   7.0700   27.616   10.735   23.289   9.5319 4.326286 14.35577 
1 1 1   24   30    5 o   44.884   7.1002   25.846   6.6810   13.726   8.5251   45.140   10.756   30.323   10.946   59.444   9.0469 -29.12147 14.20039 
1 1 1   24   30    6 o   22.451   6.6814   4.6771   5.4125  -0.6489   8.4897   8.3245   7.0255   19.767   9.1318   25.135   9.7558 -5.367842 13.36281 
1 1 1   24   30    7 o   22.847   6.9154   4.6588   5.5329   9.8411   8.9504   1.4537   7.0388   26.172   10.721   19.522   8.7384 6.650299 13.83072 
1 1 1   24   30    8 o   19.642   6.3006   0.7825   5.4469  -3.2734   8.9330   3.1830   6.8723   18.758   8.8812   20.527   8.9394 -1.769056 12.60119 
1 1 1   24   30    9 o   22.459   6.8146   4.2215   5.4087   9.6071   8.7346   0.8721   6.8882   25.924   10.600   18.994   8.5671 6.930695 13.62920 
1 1 1   24   30   10 o   20.602   6.5117   2.5351   5.3123   5.3613   8.6310   0.8115   6.7403   22.591   9.9264   18.612   8.4306 3.978344 13.02339 
1 1 1   24   30   11 o   23.900   7.6869   4.1371   7.6933   19.938   13.192  -4.0062   9.4704   29.556   12.616   18.245   8.7858 11.31149 15.37390 
1 1 1   24   31    0 o   17.484   8.3747   1.2097   8.3635  -2.8104   11.625   5.5224   12.041   15.671   10.904   19.297   12.714 0.000000 0.000000 
1 1 1   24   31    1 o   33.820   8.4013   18.723   6.8257   15.868   8.4952   23.922   11.466   31.604   10.973   36.036   12.725 -4.432152 16.80251 
1 1 1   24   31    2 o   22.131   7.1035   2.6539   6.6756   0.3147   8.5427   6.3224   10.698   20.051   9.2226   24.210   10.807 -4.158812 14.20700 
1 1 1   24   31    3 o   21.541   6.7900   0.5876   6.8004   9.2378   8.5544 -14.2664   11.210   25.671   10.492   17.410   8.6214 8.261127 13.57996 
1 1 1   24   31    4 o   23.921   7.1598   5.5176   6.7700   12.609   8.5482  -6.4138   11.088   28.481   10.835   19.362   9.3630 9.119602 14.31962 
1 1 1   24   31    5 o   24.322   7.4453   7.2900   6.6648   8.0150   8.6180   6.2111   10.513   24.649   10.344   23.994   10.711 0.6557884 14.89064 
1 1 1   24   31    6 o   26.545   7.8565   11.102   6.9786   11.476   8.9974   10.538   11.056   26.961   10.858   26.130   11.359 0.8302994 15.71310 
1 1 1   24   31    7 o   19.784   6.4900   0.6303   6.1439   0.4524   8.8707   0.7942   8.5176   19.817   9.2234   19.751   9.1330 0.6578064E-01 12.98006 
1 1 1   25    0    0 -   35.261   10.546   17.412   7.2347   16.722   8.9013   18.755   12.418   34.844   13.498   35.678   16.207 0.000000 0.000000 
1 1 1   25    0    1 o  110.196   3.6236  123.836   7.6357  127.266   9.6348  118.045   12.521  112.439   4.2981  107.954   5.8350 0.000000 0.000000 
1 1 1   25    0    2 o  105.202   3.6484  110.761   7.3378  108.056   9.1365  115.679   12.316  103.541   4.4295  106.864   5.7984 0.000000 0.000000 
1 1 1   25    0    3 o   53.078   4.9660   29.600   5.0515   33.342   7.1897   25.953   7.0988   56.501   6.5098   49.654   7.5012 0.000000 0.000000 
1 1 1   25    0    4 o  115.251   3.0683  133.711   7.0504  134.757   9.9608  132.661   9.9808  115.709   4.3174  114.794   4.3610 0.000000 0.000000 
1 1 1   25    0    5 o  125.999   3.0590  159.459   7.6715  156.339   10.460  163.089   11.285  124.684   4.2052  127.315   4.4436 0.000000 0.000000 
1 1 1   25    0    6 o   86.585   3.4186   76.067   5.8670   80.074   8.1843   71.831   8.4149   89.003   4.6242   84.167   5.0364 0.000000 0.000000 
1 1 1   25    0    7 o   44.919   6.5222   22.577   5.1278   17.981   7.0841   27.635   7.4322   38.454   10.662   51.383   7.5149 0.000000 0.000000 
1 1 1   25    0    8 o  134.173   4.0482  178.032   9.6480  173.602   11.263  190.240   18.698  131.378   4.2966  136.968   6.8622 0.000000 0.000000 
1 1 1   25    0    9 o  206.514   4.5745  429.029   17.413  427.102   20.930  433.363   31.385  206.104   5.0844  206.924   7.6061 0.000000 0.000000 
1 1 1   25    0   10 o  125.827   4.1631  157.957   9.2495  155.468   10.790  164.853   17.962  124.294   4.3522  127.360   7.0981 0.000000 0.000000 
1 1 1   25    0   11 o   84.873   3.5143   73.221   5.9055   69.607   8.5314   76.545   8.1828   82.783   5.1950   86.963   4.7343 0.000000 0.000000 
1 1 1   25    0   12 o  113.202   3.7761  127.958   8.0136  134.415   14.049  124.843   9.7565  115.103   6.1396  111.301   4.3978 0.000000 0.000000 
1 1 1   25    0   13 o   22.925   8.9557   7.3011   5.5908   8.9077   9.8541   6.5385   6.7893   24.728   13.725   21.121   11.508 0.000000 0.000000 
1 1 1   25    0   14 o  161.723   3.2099  263.198   10.354  260.992   14.941  265.236   14.363  161.046   4.6472  162.400   4.4293 0.000000 0.000000 
1 1 1   25    0   15 o   72.445   3.7411   52.838   5.2469   57.141   8.4646   50.153   6.6865   74.712   5.7314   70.178   4.8098 0.000000 0.000000 
1 1 1   25    0   16 o  140.388   3.9896  197.553   9.9123  203.477   19.158  195.388   11.583  141.446   6.8059  139.330   4.1649 0.000000 0.000000 
1 1 1   25    0   17 o   90.652   4.5804   83.879   6.8171   84.793   14.420   83.616   7.7363   90.352   8.1030   90.952   4.2731 0.000000 0.000000 
1 1 1   25    0   18 o   60.523   5.0420   41.535   5.2020   27.845   8.1605   50.907   6.7515   50.396   8.8553   70.650   4.8238 0.000000 0.000000 
1 1 1   25    0   19 o  115.134   3.0317  134.113   6.9267  131.267   10.245  136.510   9.4012  113.942   4.5109  116.327   4.0516 0.000000 0.000000 
1 1 1   25    0   20 o   13.828   6.6346  -5.5584   5.8952   1.7690   7.1122 -21.6458   10.538   16.391   10.371   11.264   8.2778 0.000000 0.000000 
1 1 1   25    0   21 f  140.305   3.4830  196.067   9.4597  185.991   11.881  213.516   15.635  135.641   4.3897  144.970   5.4088 0.000000 0.000000 
1 1 1   25    0   22 o   52.720   4.4455   29.435   4.4398   29.762   7.1839   29.233   5.6474   52.577   7.0285   52.863   5.4452 0.000000 0.000000 
1 1 1   25    0   23 o   89.071   3.1572   82.511   5.4094   73.648   8.5362   88.459   6.9928   84.713   5.0761   93.429   3.7555 0.000000 0.000000 
1 1 1   25    0   24 o   62.596   4.3657   41.425   4.6472   41.405   9.1507   41.432   5.3946   61.696   7.6060   63.495   4.2878 0.000000 0.000000 
1 1 1   25    0   25 o   86.871   4.2977   73.180   5.5206   88.246   13.915   70.366   6.0141   90.585   7.7908   83.158   3.6310 0.000000 0.000000 
1 1 1   25    0   26 o   39.428   7.6994   25.395   4.3757   13.953   10.813   27.636   4.7849   27.495   14.653   51.362   4.7334 0.000000 0.000000 
1 1 1   25    0   27 o   19.843   8.5839   4.8572   6.1934   10.398   10.199   1.6210   7.7950   23.702   13.651   15.984   10.410 0.000000 0.000000 
1 1 1   25    0   28 o   57.859   6.4669   39.046   6.6016   39.359   10.935   38.866   8.2810   56.609   10.757   59.109   7.1806 0.000000 0.000000 
1 1 1   25    0   29 o   31.021   15.178   19.165   11.050   19.165   11.050  ?   ?    31.021   15.178  ?   ?  0.000000 0.000000 
1 1 1   25    0   30 o   30.426   15.416   20.073   11.568   20.073   11.568  ?   ?    30.426   15.416  ?   ?  0.000000 0.000000 
1 1 1   25    1    0 o   28.649   9.0399   12.388   5.5374   13.648   6.3722   8.5048   11.191   32.298   11.018   25.000   14.335 0.000000 0.000000 
1 1 1   25    1    1 o  139.274   2.4226  194.223   6.7419  187.332   9.2924  201.882   9.7966  136.673   3.3995  141.875   3.4526 -5.202240 4.845287 
1 1 1   25    1    2 o   69.539   2.9245   48.915   4.0365   44.575   5.9057   52.721   5.5299   66.601   4.4336   72.477   3.8149 -5.875923 5.848962 
1 1 1   25    1    3 o  143.286   2.4596  205.956   7.0477  209.340   9.9556  202.557   9.9783  144.470   3.4455  142.102   3.5110 2.367783 4.919210 
1 1 1   25    1    4 o  279.066   3.6674  784.080   20.469  785.255   28.952  782.906   28.943  279.276   5.1834  278.856   5.1896 0.4201660 7.334776 
1 1 1   25    1    5 f  137.463   2.4491  189.446   6.7310  185.979   9.3759  193.133   9.6691  136.168   3.4428  138.758   3.4842 -2.589539 4.898162 
1 1 1   25    1    6 o  237.421   3.2302  566.623   15.334  560.967   21.382  572.612   22.001  236.214   4.5260  238.629   4.6099 -2.415237 6.460341 
1 1 1   25    1    7 o  121.870   2.1425  148.734   5.2187  153.305   7.5493  144.551   7.2221  123.659   3.0525  120.081   3.0072 3.578323 4.284957 
1 1 1   25    1    8 o   62.702   3.4046   39.322   4.1837   38.360   5.3729   40.803   6.6677   61.771   4.3490   63.632   5.2393 -1.860447 6.809144 
1 1 1   25    1    9 o   72.791   2.9986   51.908   4.2450   58.898   7.0302   47.896   5.3254   76.519   4.5938   69.063   3.8554 7.455582 5.997282 
1 1 1   25    1   10 o  117.563   2.1764  138.195   5.1083  132.279   6.9771  145.031   7.4997  114.863   3.0371  120.263   3.1180 -5.400665 4.352743 
1 1 1   25    1   11 o   90.447   2.4990   82.115   4.4938   82.074   6.7290   82.148   6.0376   90.409   3.7214   90.486   3.3362 -0.7698822E-01 4.997921 
1 1 1   25    1   12 o   81.100   2.6590   66.565   4.2713   61.850   6.3618   70.435   5.7635   78.435   4.0554   83.765   3.4403 -5.329399 5.318072 
1 1 1   25    1   13 o  105.538   2.5271  111.967   5.1980  111.516   8.3363  112.255   6.6488  105.310   3.9580  105.766   3.1432 -0.4560165 5.054228 
1 1 1   25    1   14 o   60.404   3.7589   37.554   4.4246   33.183   6.8390   40.700   5.8025   57.245   5.9735   63.563   4.5644 -6.318272 7.517712 
1 1 1   25    1   15 o  124.791   2.1685  156.255   5.4108  161.039   7.7092  151.611   7.5962  126.677   3.0429  122.906   3.0903 3.770943 4.336905 
1 1 1   25    1   16 o   30.325   5.7999   9.6773   3.6258   11.680   5.3196   7.9395   4.9551   33.055   8.0991   27.595   8.3041 5.459724 11.59970 
1 1 1   25    1   17 o   76.888   2.7135   59.295   4.1336   57.923   5.4558   61.144   6.3336   75.880   3.5950   77.896   4.0654 -2.016632 5.426950 
1 1 1   25    1   18 o  154.155   2.2170  238.757   6.8327  235.270   9.5076  242.482   9.8262  152.999   3.1071  155.312   3.1634 -2.313080 4.434053 
1 1 1   25    1   19 o   64.251   2.6984   41.678   3.4665   42.530   4.8777   40.809   4.9272   64.924   3.7565   63.579   3.8749 1.345188 5.396892 
1 1 1   25    1   20 o   98.359   2.9923   96.831   5.7596   92.579   7.3480  103.606   9.2753   95.705   3.8389  101.014   4.5911 -5.308846 5.984586 
1 1 1   25    1   21 o   75.083   2.5298   57.153   3.7791   54.812   5.5681   59.151   5.1458   73.607   3.7823   76.558   3.3607 -2.950912 5.059653 
1 1 1   25    1   22 o   88.146   2.1429   78.429   3.7777   79.083   5.3523   77.779   5.3326   88.514   3.0234   87.778   3.0375 0.7361603 4.285746 
1 1 1   25    1   23 o   57.787   2.7103   33.855   3.1199   29.863   4.2771   38.394   4.5610   54.130   3.9508   61.444   3.7115 -7.314320 5.420690 
1 1 1   25    1   24 o   92.494   2.2065   86.967   4.0573   85.736   6.0540   87.971   5.4666   91.818   3.2967   93.169   2.9337 -1.350952 4.413077 
1 1 1   25    1   25 o   78.676   2.5245   61.999   3.9233   55.110   5.0839   72.142   6.1688   73.440   3.4613   83.911   3.6758 -10.47142 5.048952 
1 1 1   25    1   26 o   52.936   3.0511   29.123   3.2214   29.427   4.4122   28.775   4.7143   53.311   4.1381   52.561   4.4847 0.7507896 6.102171 
1 1 1   25    1   27 o   60.356   4.2997   40.261   5.0670   48.791   7.1006   31.409   7.2330   67.604   5.2516   53.108   6.8096 14.49567 8.599439 
1 1 1   25    1   28 o   31.425   7.7563   12.468   5.3474   10.957   6.1182   17.355   11.005   29.183   9.3101   33.667   12.408 -4.484537 15.51254 
1 1 1   25    1   29 o   26.033   8.0302   7.5080   7.8654   9.5472   11.555   5.7475   10.737   27.201   11.715   24.865   10.986 2.335602 16.06032 
1 1 1   25    1   30 o   35.205   8.5361   21.325   8.1224   32.446   11.581   10.558   11.395   43.765   12.567   26.645   11.556 17.11981 17.07224 
1 1 1   25    1   31 o   38.714   12.865   0.0000   0.0000  ?   ?    29.275   11.645  ?   ?    38.714   12.865      ?      ? 
1 1 1   25    2    0 o   40.015   8.6202   17.180   5.4635   13.725   6.2974   27.695   10.986   32.516   10.886   47.514   13.369 0.000000 0.000000 
1 1 1   25    2    1 o  110.476   2.4534  122.341   5.4188  119.793   7.5357  125.070   7.7976  109.287   3.4476  111.664   3.4915 -2.376976 4.906834 
1 1 1   25    2    2 o   32.123   6.1900   10.902   3.9783   11.263   4.9291   10.227   6.7380   32.678   7.6661   31.568   9.7209 1.109629 12.38001 
1 1 1   25    2    3 o  123.040   2.4238  151.766   5.9631  148.535   8.3225  155.175   8.5481  121.695   3.4194  124.384   3.4362 -2.688644 4.847649 
1 1 1   25    2    4 o  101.906   2.4041  103.907   4.8804  106.805   7.2737  101.534   6.5819  103.184   3.5246  100.628   3.2704 2.556473 4.808206 
1 1 1   25    2    5 o  165.434   2.4311  275.092   7.9981  268.746   11.889  280.338   10.810  163.658   3.6323  167.209   3.2324 -3.550888 4.862298 
1 1 1   25    2    6 o  102.906   2.3890  106.292   4.8920  105.445   7.2785  106.990   6.6069  102.516   3.5499  103.296   3.1980 -0.7804871 4.778017 
1 1 1   25    2    7 o  257.132   3.8602  668.898   19.512  679.550   25.472  653.773   30.353  259.821   4.9018  254.443   5.9647 5.378296 7.720444 
1 1 1   25    2    8 o   97.493   2.9548   94.597   5.5810   91.937   7.0196   99.168   9.2016   95.703   3.6674   99.284   4.6340 -3.580879 5.909629 
1 1 1   25    2    9 o  225.826   2.9510  512.652   13.159  511.263   20.274  513.663   17.297  225.473   4.4960  226.178   3.8237 -0.7051392 5.902053 
1 1 1   25    2   10 o  155.562   2.7585  243.273   8.0520  242.379   14.061  243.708   9.8217  155.233   4.5291  155.892   3.1502 -0.6586609 5.516953 
1 1 1   25    2   11 o  124.283   2.3028  154.622   5.6850  157.749   8.5919  152.187   7.5820  125.377   3.4264  123.189   3.0774 2.188316 4.605513 
1 1 1   25    2   12 o   74.793   2.6640   56.209   3.9815   59.265   5.6618   53.220   5.6002   76.812   3.6855   72.774   3.8477 4.037788 5.327942 
1 1 1   25    2   13 o  189.417   2.4219  360.208   9.1737  355.732   12.848  364.863   13.103  188.220   3.4130  190.615   3.4371 -2.394943 4.843773 
1 1 1   25    2   14 o  111.011   2.2040  123.421   4.8880  131.569   7.0785  115.993   6.7580  114.510   3.0908  107.513   3.1429 6.997734 4.408040 
1 1 1   25    2   15 o  128.191   2.2912  165.650   5.8493  174.910   8.0652  155.374   8.4959  132.014   3.0547  124.367   3.4156 7.647133 4.582328 
1 1 1   25    2   16 o  129.258   2.3282  168.121   5.9916  165.270   8.8647  170.518   8.1297  128.216   3.4569  130.300   3.1196 -2.083832 4.656432 
1 1 1   25    2   17 f  194.734   2.6653  381.257   10.256  378.676   13.481  384.802   15.802  194.049   3.4737  195.418   4.0432 -1.368652 5.330511 
1 1 1   25    2   18 o   22.073   5.9728   3.5391   3.7727   0.0938   6.3388   5.4291   4.6948   20.348   8.7173   23.798   8.1674 -3.449493 11.94562 
1 1 1   25    2   19 o  138.200   2.2656  192.087   6.2059  190.886   8.2312  193.668   9.4467  137.760   2.9875  138.639   3.4069 -0.8792114 4.531250 
1 1 1   25    2   20 o   48.338   4.5488   24.142   4.3826   25.869   6.1238   22.330   6.2748   50.185   6.1012   46.490   6.7486 3.695911 9.097660 
1 1 1   25    2   21 f   69.249   2.5334   48.526   3.5001   44.493   4.9360   52.605   4.9640   66.322   3.7212   72.175   3.4388 -5.853142 5.066850 
1 1 1   25    2   22 o   50.087   3.1384   25.302   3.1240   28.371   4.7539   22.970   4.1446   52.713   4.5092   47.461   4.3663 5.251579 6.276748 
1 1 1   25    2   23 f   45.784   3.2712   21.682   2.9715   19.303   4.3001   23.856   4.1110   43.271   4.9689   48.297   4.2559 -5.026726 6.542349 
1 1 1   25    2   24 o   24.053   5.1328   5.9952   2.8096   9.3079   4.1907   3.2906   3.7866   28.794   7.2711   19.312   7.2466 9.482477 10.26560 
1 1 1   25    2   25 o   34.721   4.5360   13.360   3.0335   14.763   4.0789   11.624   4.5378   37.410   5.4516   32.032   7.2511 5.378548 9.071904 
1 1 1   25    2   26 o   30.326   4.9366   10.462   2.9329   10.171   4.0716   10.775   4.2282   29.901   6.9369   30.751   7.0256 -0.8501377 9.873174 
1 1 1   25    2   27 o   70.690   4.9911   53.315   6.1960   50.320   7.1569   62.277   12.380   68.680   5.2103   72.699   8.5145 -4.018837 9.982176 
1 1 1   25    2   28 o   21.488   6.6873   2.4264   5.2946   4.0626   6.0804  -2.7056   10.769   21.523   8.8294   21.453   10.046 0.6957436E-01 13.37454 
1 1 1   25    2   29 o   17.501   5.9729  -5.2771   5.3419  -4.5087   6.0886  -7.8462   11.133   15.470   7.3283   19.531   9.4339 -4.060573 11.94582 
1 1 1   25    2   30 o   26.547   11.495   0.0000   0.0000  ?   ?    10.455   11.242  ?   ?    26.547   11.495      ?      ? 
1 1 1   25    2   31 o   23.164   10.632   0.0000   0.0000  ?   ?    5.8594   11.286  ?   ?    23.164   10.632      ?      ? 
1 1 1   25    3    0 o  270.113   4.3949  733.554   23.701  757.427   34.222  711.547   32.856  274.331   6.2446  265.896   6.1858 0.000000 0.000000 
1 1 1   25    3    1 o  167.796   2.4567  282.343   8.1817  281.870   10.914  282.948   12.362  167.667   3.2547  167.924   3.6809 -0.2580566 4.913424 
1 1 1   25    3    2 o  116.427   2.4618  135.994   5.7309  132.590   8.1103  139.388   8.0991  114.967   3.5272  117.887   3.4351 -2.919868 4.923535 
1 1 1   25    3    3 o  129.765   2.3162  167.580   5.9482  160.602   7.7960  177.302   9.2017  126.577   3.0795  132.953   3.4605 -6.376480 4.632330 
1 1 1   25    3    4 o  253.459   3.1764  644.435   15.909  637.534   20.890  653.963   24.546  251.943   4.1458  254.975   4.8135 -3.032104 6.352718 
1 1 1   25    3    5 o  222.447   2.6633  496.371   11.844  506.949   17.031  486.461   16.483  224.736   3.7892  220.158   3.7435 4.578308 5.326534 
1 1 1   25    3    6 o  323.872   3.9282  1057.31   25.171  1055.33   33.239  1059.98   38.539  323.710   5.1341  324.033   5.9468 -0.3226929 7.856426 
1 1 1   25    3    7 o   66.823   3.1055   44.039   4.0598   41.063   5.1554   48.898   6.5869   63.936   4.0317   69.710   4.7245 -5.774471 6.210917 
1 1 1   25    3    8 o  106.573   2.5506  113.234   5.2656  117.014   8.6571  111.015   6.6338  107.929   4.0106  105.217   3.1524 2.712173 5.101214 
1 1 1   25    3    9 o   76.442   2.9828   59.122   4.4291   57.009   7.1040   60.465   5.6649   75.270   4.7190   77.614   3.6494 -2.344353 5.965517 
1 1 1   25    3   10 o  124.035   2.7270  159.194   6.4436  137.577   10.467  172.385   8.1766  116.957   4.4748  131.113   3.1181 -14.15509 5.454085 
1 1 1   25    3   11 o   73.809   3.0849   53.945   4.4178   51.470   5.5496   58.228   7.2995   71.578   3.8766   76.040   4.7998 -4.461662 6.169758 
1 1 1   25    3   12 o   51.482   3.7651   26.966   3.8298   28.352   5.1191   25.205   5.7719   53.039   4.8258   49.924   5.7806 3.114975 7.530174 
1 1 1   25    3   13 o   75.012   2.6004   56.543   3.9004   56.792   5.4692   56.285   5.5639   75.184   3.6372   74.840   3.7172 0.3440323 5.200712 
1 1 1   25    3   14 o   99.255   2.2923   98.767   4.5472   93.823   6.3183  104.080   6.5494   96.679   3.2677  101.832   3.2158 -5.153328 4.584640 
1 1 1   25    3   15 o  156.957   2.4160  245.982   7.4838  238.548   9.7529  256.629   11.671  154.143   3.1636  159.772   3.6524 -5.629227 4.832000 
1 1 1   25    3   16 o   57.781   3.4864   33.757   4.0252   33.654   5.8136   33.851   5.5787   57.683   5.0393   57.879   4.8193 -0.1960144 6.972768 
1 1 1   25    3   17 o   84.689   2.5937   72.307   4.3402   73.026   5.7280   71.339   6.6507   85.227   3.3605   84.151   3.9517 1.075928 5.187346 
1 1 1   25    3   18 o   52.464   3.2103   27.792   3.3642   29.830   4.8463   25.897   4.6739   54.328   4.4602   50.600   4.6185 3.727375 6.420583 
1 1 1   25    3   19 o   98.810   2.2946   98.835   4.5111  106.080   6.2350   90.875   6.5347  102.674   3.0363   94.947   3.4413 7.726959 4.589288 
1 1 1   25    3   20 o   18.778   5.1845   2.0356   2.9105   0.1399   4.1064   3.9493   4.1259   16.492   7.0392   21.063   7.6134 -4.570995 10.36895 
1 1 1   25    3   21 o   73.378   2.3998   54.377   3.5218   54.505   4.9777   54.249   4.9833   73.465   3.3878   73.290   3.3997 0.1750183 4.799539 
1 1 1   25    3   22 o   51.432   3.8346   29.583   3.4932   21.593   6.0960   33.489   4.2624   45.407   6.7126   57.457   3.7092 -12.04910 7.669198 
1 1 1   25    3   23 o   68.341   2.9485   50.697   3.7327   38.370   6.1049   58.057   4.7171   60.962   5.0072   75.721   3.1148 -14.75922 5.896926 
1 1 1   25    3   24 o   54.200   2.9860   30.722   3.1761   26.341   4.7329   34.312   4.2841   50.449   4.6908   57.951   3.6963 -7.501850 5.972098 
1 1 1   25    3   25 o   32.040   4.7226   11.442   2.9763   13.248   4.1264   9.4831   4.2971   35.277   5.8485   28.802   7.4167 6.475466 9.445211 
1 1 1   25    3   26 o   39.199   4.0938   16.547   3.1923   17.752   4.4223   15.236   4.6130   40.863   5.4110   37.536   6.1448 3.327705 8.187663 
1 1 1   25    3   27 o   41.006   7.0892   23.042   5.5048   24.792   6.3427   17.700   11.082   47.223   6.7156   34.788   12.487 12.43479 14.17845 
1 1 1   25    3   28 o   33.521   7.5369   15.543   5.3833   15.548   6.1906   15.526   10.903   35.047   8.8297   31.994   12.217 3.053551 15.07374 
1 1 1   25    3   29 o   22.669   6.9847   4.0291   5.2687   3.8621   5.9950   4.5958   11.043   20.957   8.7006   24.382   10.929 -3.425322 13.96931 
1 1 1   25    3   30 o   20.682   9.7864   0.0000   0.0000  ?   ?   -1.8922   10.832  ?   ?    20.682   9.7864      ?      ? 
1 1 1   25    3   31 o   23.994   10.874   0.0000   0.0000  ?   ?    8.1531   11.229  ?   ?    23.994   10.874      ?      ? 
1 1 1   25    4    0 o   16.044   7.1155   0.7572   4.9887   4.6031   6.4024  -5.1864   7.9592   18.715   10.802   13.373   9.2647 0.000000 0.000000 
1 1 1   25    4    1 o  245.524   2.8750  605.299   14.116  608.887   20.102  601.808   19.828  246.238   4.0818  244.810   4.0498 1.427414 5.749922 
1 1 1   25    4    2 o  121.271   2.1544  147.412   5.2254  147.486   7.3985  147.338   7.3811  121.301   3.0497  121.240   3.0440 0.6056213E-01 4.308862 
1 1 1   25    4    3 o  136.533   2.3163  187.186   6.2713  189.003   8.3648  184.852   9.4769  137.316   3.0458  135.750   3.4906 1.566498 4.632610 
1 1 1   25    4    4 o  157.786   2.7283  249.088   8.1160  247.436   9.9242  252.423   14.102  157.099   3.1586  158.473   4.4494 -1.374603 5.456534 
1 1 1   25    4    5 o   52.720   4.3570   26.977   4.4576   23.867   5.5499   32.631   7.4825   48.644   5.7047   56.797   6.5871 -8.153442 8.713961 
1 1 1   25    4    6 o   88.653   2.7344   79.208   4.8303   84.469   6.7112   73.552   6.9577   91.738   3.6578   85.568   4.0656 6.170403 5.468847 
1 1 1   25    4    7 o  137.470   2.2858  188.651   6.2174  195.431   9.5894  183.734   8.1664  139.565   3.4355  135.376   3.0162 4.189850 4.571632 
1 1 1   25    4    8 o  115.941   2.3054  134.766   5.2879  135.214   8.1021  134.434   6.9793  116.083   3.4898  115.798   3.0136 0.2850266 4.610866 
1 1 1   25    4    9 o  228.470   3.2835  528.896   14.358  512.010   23.885  538.451   17.966  225.386   5.2986  231.555   3.8795 -6.168488 6.566981 
1 1 1   25    4   10 o   80.866   3.2854   65.558   4.8393   66.404   8.9527   65.209   5.7520   81.129   5.5176   80.602   3.5681 0.5265503 6.570794 
1 1 1   25    4   11 o  157.837   2.3627  250.682   7.4376  236.114   10.705  264.278   10.341  153.366   3.4900  162.307   3.1857 -8.941010 4.725340 
1 1 1   25    4   12 o  164.927   2.2872  272.862   7.5414  277.255   10.852  268.760   10.488  166.204   3.2645  163.649   3.2044 2.555054 4.574428 
1 1 1   25    4   13 o  206.781   2.5643  429.582   10.605  428.627   14.997  430.538   14.999  206.550   3.6302  207.012   3.6227 -0.4617767 5.128619 
1 1 1   25    4   14 o  120.029   2.2087  144.626   5.3000  146.668   7.4231  142.502   7.5698  120.900   3.0699  119.157   3.1764 1.743973 4.417472 
1 1 1   25    4   15 o   74.970   3.1592   56.635   4.6994   56.396   6.2587   56.944   7.1153   74.827   4.1821   75.114   4.7363 -0.2866135 6.318447 
1 1 1   25    4   16 o   79.941   3.0012   63.922   4.7656   60.372   6.3145   68.620   7.2637   77.408   4.0788   82.475   4.4036 -5.067154 6.002335 
1 1 1   25    4   17 o   96.278   2.6270   94.204   4.9159   97.331   6.3128   89.385   7.8359   98.410   3.2074   94.147   4.1615 4.262764 5.254095 
1 1 1   25    4   18 o   64.911   2.9337   41.443   3.7556   36.053   4.8456   49.554   5.9435   59.774   4.0533   70.048   4.2424 -10.27390 5.867463 
1 1 1   25    4   19 o   82.651   2.8608   71.707   4.4563   78.275   5.6094   60.470   7.3372   88.157   3.1815   77.144   4.7555 11.01216 5.721569 
1 1 1   25    4   20 o  105.848   2.1062  112.509   4.4534  107.400   6.1182  118.267   6.4947  103.302   2.9613  108.394   2.9959 -5.091675 4.212451 
1 1 1   25    4   21 o   83.163   2.2006   68.950   3.6376   60.159   4.8661   80.086   5.4763   77.216   3.1510   89.111   3.0728 -11.89483 4.401210 
1 1 1   25    4   22 o   84.049   2.2545   71.415   3.7803   71.391   5.5445   71.435   5.1676   84.004   3.3001   84.095   3.0725 -0.9056854E-01 4.508982 
1 1 1   25    4   23 o   49.244   3.1938   25.139   3.1145   22.647   4.5765   27.289   4.2508   46.838   4.8854   51.650   4.1150 -4.812107 6.387555 
1 1 1   25    4   24 o   58.076   2.8281   34.046   3.2551   38.845   5.0349   30.601   4.2666   61.501   4.0934   54.651   3.9035 6.849743 5.656297 
1 1 1   25    4   25 o   83.201   2.3802   69.339   3.9214   59.836   5.1422   82.545   6.0618   76.527   3.3597   89.876   3.3723 -13.34873 4.760312 
1 1 1   25    4   26 o   19.607   5.8160   2.2317   3.7535   0.9364   6.4204   2.9042   4.6265   19.779   8.6269   19.434   7.8026 0.3447800 11.63197 
1 1 1   25    4   27 o   39.403   7.4171   20.345   5.4268   20.232   6.1924   20.719   11.267   41.551   7.7402   37.254   12.655 4.296989 14.83414 
1 1 1   25    4   28 o   30.263   7.2691   12.992   5.2916   14.308   6.0734   8.8438   10.781   33.420   8.9180   27.107   11.482 6.313124 14.53814 
1 1 1   25    4   29 o   37.253   8.2215   20.458   6.4048   19.203   7.5073   23.814   12.278   37.568   9.8650   36.938   13.155 0.6300049 16.44307 
1 1 1   25    4   30 o   46.795   7.5848   34.576   6.7658   37.313   8.0061   27.740   12.655   55.799   7.1740   37.790   13.366 18.00944 15.16952 
1 1 1   25    5    0 o   58.547   4.7174   35.841   5.2978   36.100   6.8910   35.467   8.2844   59.076   5.9413   58.018   7.3293 0.000000 0.000000 
1 1 1   25    5    1 o  112.340   2.1813  126.476   4.9002  128.363   7.0062  124.669   6.8561  113.159   3.0957  111.521   3.0739 1.637947 4.362616 
1 1 1   25    5    2 o   91.658   2.3190   84.191   4.2496   86.298   6.1080   82.215   5.9164   92.768   3.2921   90.548   3.2670 2.219284 4.637998 
1 1 1   25    5    3 o   85.914   2.6414   74.083   4.4773   74.096   5.8701   74.066   6.9232   85.949   3.4149   85.880   4.0307 0.6822968E-01 5.282824 
1 1 1   25    5    4 o  129.412   2.5839  163.954   6.2401  157.088   7.4972  179.436   11.258  125.186   2.9944  133.639   4.2119 -8.453339 5.167890 
1 1 1   25    5    5 o  167.848   2.8986  281.973   9.4928  278.308   12.120  287.789   15.269  166.524   3.6390  169.172   4.5128 -2.648132 5.797268 
1 1 1   25    5    6 o   96.080   2.3711   91.908   4.5217   98.033   6.9144   87.331   5.9767   98.842   3.4977   93.317   3.2024 5.525284 4.742276 
1 1 1   25    5    7 f  115.952   2.2900  135.163   5.2761  131.882   7.8717  137.839   7.1093  114.650   3.4329  117.254   3.0316 -2.603401 4.579917 
1 1 1   25    5    8 o   94.570   2.3110   89.764   4.3680   86.566   6.2095   92.896   6.1455   92.896   3.3422   96.245   3.1927 -3.349365 4.622028 
1 1 1   25    5    9 o   92.562   2.4589   85.594   4.5329   89.949   6.7877   82.090   6.0900   94.668   3.5850   90.457   3.3662 4.210571 4.917706 
1 1 1   25    5   10 o   62.558   3.0155   39.345   3.7708   37.610   5.2975   41.128   5.3688   61.155   4.3312   63.962   4.1969 -2.807175 6.031020 
1 1 1   25    5   11 o   39.553   6.0771   18.686   4.3687   10.583   8.2350   21.859   5.1536   32.585   10.819   46.521   5.5391 -13.93538 12.15422 
1 1 1   25    5   12 o   85.408   2.6400   73.688   4.4827   68.774   6.5663   77.977   6.1347   82.700   3.9700   88.116   3.4810 -5.415802 5.279965 
1 1 1   25    5   13 o  132.276   2.1762  175.368   5.7536  167.195   8.0020  184.117   8.2788  129.085   3.0995  135.466   3.0557 -6.381210 4.352475 
1 1 1   25    5   14 o  117.258   2.2015  137.861   5.1593  130.799   7.1845  145.380   7.4135  114.156   3.1468  120.360   3.0797 -6.204071 4.403078 
1 1 1   25    5   15 o   98.173   2.4246   97.464   4.7307   89.103   6.8820  104.953   6.5136   94.124   3.6558  102.223   3.1860 -8.099419 4.849296 
1 1 1   25    5   16 o  129.303   2.3095  167.970   5.9177  167.710   7.8530  168.311   9.0017  129.230   3.0384  129.377   3.4789 -0.1466827 4.618928 
1 1 1   25    5   17 o   37.490   5.8119   13.310   3.9475   10.595   4.6501   20.316   7.4689   31.494   7.4831   43.486   8.8947 -11.99272 11.62382 
1 1 1   25    5   18 o   27.981   5.8018   8.0598   3.4294   6.6908   4.4700   10.019   5.3468   25.420   7.9359   30.543   8.4654 -5.122408 11.60354 
1 1 1   25    5   19 o   89.424   3.1417   83.037   4.8506   85.062   5.6336   77.235   9.5374   91.914   3.0646   86.934   5.4854 4.980064 6.283453 
1 1 1   25    5   20 o   76.139   2.5949   58.381   3.8844   57.607   5.0353   59.519   6.1047   75.585   3.3309   76.693   3.9799 -1.108383 5.189860 
1 1 1   25    5   21 o   48.077   3.1062   22.752   2.9276   17.645   3.7935   30.273   4.6037   41.595   4.5601   54.559   4.2190 -12.96419 6.212473 
1 1 1   25    5   22 o   28.821   4.9930   9.1349   2.8688   10.324   3.9984   7.8733   4.1184   30.830   6.6732   26.812   7.4290 4.017590 9.986053 
1 1 1   25    5   23 o   92.890   2.0851   87.360   3.8733   87.105   5.5103   87.608   5.4456   92.748   2.9706   93.032   2.9267 -0.2842026 4.170104 
1 1 1   25    5   24 o   70.544   2.6739   51.558   3.6792   47.780   5.7574   54.166   4.7834   68.131   4.2252   72.956   3.2782 -4.824867 5.347822 
1 1 1   25    5   25 o   42.592   3.7179   19.130   3.1644   19.867   4.4558   18.380   4.4946   43.475   5.1246   41.709   5.3880 1.765434 7.435875 
1 1 1   25    5   26 o   55.302   3.3406   32.235   3.5829   32.463   4.5622   31.868   5.7877   55.905   4.0803   54.700   5.2904 1.204910 6.681139 
1 1 1   25    5   27 o   50.749   4.3550   27.002   4.4203   27.002   4.4203  ?   ?    50.749   4.3550  ?   ?       ?      ? 
1 1 1   25    5   28 o   37.935   7.7999   18.751   5.4686   17.036   6.1373   25.361   12.047   36.869   8.4924   39.001   13.085 -2.131935 15.59972 
1 1 1   25    5   29 f   24.044   7.0696   5.8337   6.1411   10.199   7.3794  -4.0005   11.075   27.371   10.147   20.717   9.8468 6.653303 14.13922 
1 1 1   25    5   30 o   25.046   7.4687   8.1716   6.1013   8.1787   7.1875   8.1531   11.542   24.729   9.7969   25.364   11.276 -0.6356373 14.93741 
1 1 1   25    6    0 o  168.057   3.8233  283.336   12.366  288.333   20.456  280.458   15.524  169.074   6.0666  167.039   4.6549 0.000000 0.000000 
1 1 1   25    6    1 o  151.160   2.5237  229.162   7.6278  233.647   10.934  224.910   10.647  152.598   3.5825  149.722   3.5556 2.876602 5.047383 
1 1 1   25    6    2 o  131.091   2.4669  172.388   6.4666  176.820   9.1904  168.042   9.1007  132.763   3.4612  129.419   3.5160 3.343582 4.933766 
1 1 1   25    6    3 o   79.172   2.8856   62.897   4.5624   61.806   6.2612   64.132   6.6619   78.448   3.9906   79.896   4.1691 -1.447403 5.771210 
1 1 1   25    6    4 o   97.224   2.3543   94.821   4.5394   94.768   6.8782   94.862   6.0420   97.181   3.5389   97.268   3.1059 -0.8657837E-01 4.708508 
1 1 1   25    6    5 o  182.833   2.7092  335.591   9.9057  341.365   14.116  329.990   13.903  184.382   3.8280  181.283   3.8347 3.099228 5.418398 
1 1 1   25    6    6 o   69.169   2.8945   47.316   3.9690   42.511   5.2086   53.971   6.1292   65.054   4.0033   73.285   4.1817 -8.231384 5.789081 
1 1 1   25    6    7 o  242.984   2.8482  592.935   13.838  600.627   19.821  585.620   19.329  244.514   4.0531  241.454   4.0027 3.060303 5.696415 
1 1 1   25    6    8 o  191.685   2.4298  368.615   9.3147  364.588   13.086  372.751   13.262  190.624   3.4323  192.745   3.4403 -2.120682 4.859668 
1 1 1   25    6    9 o  109.334   2.3335  118.858   5.0496  127.035   7.8219  113.016   6.6120  112.511   3.4761  106.158   3.1142 6.352753 4.667050 
1 1 1   25    6   10 o   86.084   2.4385   74.381   4.1982   74.426   5.9615   74.337   5.9131   86.108   3.4616   86.060   3.4355 0.4859161E-01 4.876992 
1 1 1   25    6   11 o   64.851   3.4888   42.244   4.3894   43.075   7.1645   41.745   5.5538   65.296   5.4862   64.406   4.3115 0.8902512 6.977624 
1 1 1   25    6   12 o   58.350   3.6241   35.529   4.0416   29.791   6.4435   39.250   5.1893   54.242   5.9397   62.459   4.1542 -8.216988 7.248222 
1 1 1   25    6   13 o   74.577   2.9137   55.883   4.2559   56.307   6.7500   55.603   5.4830   74.767   4.5140   74.388   3.6855 0.3797913 5.827390 
1 1 1   25    6   14 o  110.365   2.1967  121.631   4.8357  111.341   6.5806  133.710   7.1299  105.315   3.1242  115.415   3.0888 -10.10016 4.393358 
1 1 1   25    6   15 o   48.433   4.0801   23.627   3.9320   27.259   5.8246   20.587   5.3297   51.845   5.6173   45.022   5.9191 6.823483 8.160235 
1 1 1   25    6   16 o  105.046   2.3517  110.505   4.9160  107.036   6.5866  114.866   7.3864  103.213   3.1908  106.878   3.4555 -3.664902 4.703375 
1 1 1   25    6   17 o  111.101   2.3944  123.838   5.2403  122.249   6.8232  126.123   8.1822  110.290   3.0933  111.913   3.6556 -1.623024 4.788772 
1 1 1   25    6   18 o  101.886   2.3651  106.056   4.7454  122.540   6.5584   87.942   6.8749  110.392   2.9705   93.380   3.6811 17.01185 4.730166 
1 1 1   25    6   19 o   31.465   5.9020   10.507   3.5642   10.171   4.2712   11.278   6.4677   30.753   7.0854   32.177   9.4410 -1.423225 11.80400 
1 1 1   25    6   20 f   48.780   3.4788   24.232   3.3918   23.052   4.7332   25.477   4.8628   47.550   4.9770   50.011   4.8617 -2.460674 6.957536 
1 1 1   25    6   21 o   55.865   3.5915   32.018   3.9432   31.995   6.1683   32.034   5.1279   55.715   5.5356   56.014   4.5773 -0.2990494 7.182922 
1 1 1   25    6   22 f   73.999   2.3644   55.556   3.4936   58.468   4.9031   52.553   4.9792   76.005   3.2255   71.993   3.4581 4.011497 4.728862 
1 1 1   25    6   23 o   75.497   2.2866   57.938   3.4371   65.128   4.9180   51.074   4.8055   80.137   3.0685   70.856   3.3910 9.280518 4.573251 
1 1 1   25    6   24 o   62.745   2.9839   39.308   3.6832   50.486   5.7917   31.717   4.7726   70.040   4.1345   55.449   4.3035 14.59091 5.967822 
1 1 1   25    6   25 o   48.704   3.8008   25.021   3.5976   24.869   4.5807   25.265   5.8121   48.823   4.6910   48.584   5.9815 0.2398605 7.601597 
1 1 1   25    6   26 o   95.883   2.5530   94.662   4.8023   94.083   6.2119   95.521   7.5711   95.800   3.2421   95.966   3.9447 -0.1658630 5.106060 
1 1 1   25    6   27 o   18.362   5.7760   0.8045   3.8245   2.7860   4.1039 -12.2777   10.545   18.499   7.3795   18.225   8.8877 0.2742996 11.55194 
1 1 1   25    6   28 o   34.107   7.9246   17.390   6.1641   17.688   7.3986   16.716   11.146   36.005   9.9497   32.209   12.337 3.795937 15.84914 
1 1 1   25    6   29 o   30.010   8.0209   11.318   6.1169   7.0149   7.2131   22.336   11.542   24.175   9.7274   35.845   12.756 -11.66940 16.04184 
1 1 1   25    6   30 o   17.286   8.5455   0.0000   0.0000  ?   ?  -13.4735   10.896  ?   ?    17.286   8.5455      ?      ? 
1 1 1   25    7    0 o  156.641   3.7060  249.617   11.357  233.084   17.547  261.536   14.899  151.996   5.7904  161.287   4.6271 0.000000 0.000000 
1 1 1   25    7    1 o   76.428   2.6548   56.579   3.9743   69.262   6.4718   48.901   5.0357   83.051   3.8963   69.805   3.6070 13.24632 5.309553 
1 1 1   25    7    2 o  117.525   2.4523  136.698   5.7248  158.579   8.6910  119.929   7.6086  125.721   3.4565  109.329   3.4797 16.39148 4.904626 
1 1 1   25    7    3 o  138.640   2.1519  192.354   5.9515  188.039   8.0932  197.436   8.7823  136.960   2.9546  140.320   3.1294 -3.359726 4.303779 
1 1 1   25    7    4 o   78.463   2.5457   61.548   3.9719   52.856   5.4472   71.417   5.8041   72.558   3.7537   84.368   3.4397 -11.81013 5.091345 
1 1 1   25    7    5 o  171.331   2.4597  292.457   8.3044  282.927   10.776  306.394   13.032  167.962   3.2078  174.700   3.7298 -6.738190 4.919440 
1 1 1   25    7    6 o  123.037   2.3096  151.460   5.6346  149.052   7.4671  154.643   8.5867  121.927   3.0621  124.148   3.4583 -2.220779 4.619109 
1 1 1   25    7    7 o  137.202   2.1722  188.717   5.9600  191.626   8.4867  185.886   8.3720  138.245   3.0694  136.158   3.0744 2.086792 4.344318 
1 1 1   25    7    8 o  152.979   2.2170  234.686   6.7831  233.606   9.5614  235.781   9.6244  152.624   3.1323  153.333   3.1384 -0.7080231 4.434093 
1 1 1   25    7    9 o  176.414   2.3418  312.107   8.2604  303.828   11.535  320.820   11.834  174.014   3.3145  178.814   3.3091 -4.800720 4.683585 
1 1 1   25    7   10 o   51.380   3.7173   26.613   3.8152   26.091   5.2465   27.198   5.5581   50.855   5.1583   51.906   5.3540 -1.050594 7.434611 
1 1 1   25    7   11 o  106.993   2.5113  114.549   5.2378  116.923   8.4464  113.066   6.6765  107.839   3.9162  106.147   3.1449 1.692047 5.022695 
1 1 1   25    7   12 o  143.579   2.3911  208.485   6.8027  193.668   10.113  220.731   9.1937  138.840   3.6419  148.319   3.0993 -9.478836 4.782171 
1 1 1   25    7   13 o  131.253   2.2889  172.634   5.9546  175.222   9.0786  170.681   7.8884  132.082   3.4367  130.424   3.0242 1.658524 4.577829 
1 1 1   25    7   14 o  114.963   2.5957  134.707   5.7367  126.130   9.3595  139.868   7.2605  111.895   4.1823  118.030   3.0757 -6.135437 5.191444 
1 1 1   25    7   15 o  110.337   2.3853  121.607   5.2317  115.873   6.9605  129.053   7.9316  107.388   3.2408  113.286   3.5007 -5.898079 4.770525 
1 1 1   25    7   16 f  150.269   2.3420  226.945   6.9988  227.706   10.475  226.332   9.4067  150.455   3.4811  150.084   3.1338 0.3709869 4.683903 
1 1 1   25    7   17 o  111.752   2.3643  125.661   5.2431  125.752   6.9944  125.544   7.9215  111.841   3.1269  111.663   3.5471 0.1777420 4.728559 
1 1 1   25    7   18 o   43.381   3.8823   19.178   3.3607   18.706   4.5785   19.730   4.9484   42.826   5.3455   43.935   5.6315 -1.108471 7.764524 
1 1 1   25    7   19 o   65.652   2.6360   43.309   3.4456   41.263   4.6187   45.878   5.1742   63.933   3.6121   67.371   3.8401 -3.438801 5.271984 
1 1 1   25    7   20 o   85.112   2.5595   75.084   4.2460   60.911   6.3277   86.693   5.7267   77.493   4.0827   92.730   3.0878 -15.23702 5.118906 
1 1 1   25    7   21 o   46.164   3.9567   21.967   3.5048   22.143   5.8447   21.869   4.3795   46.102   6.3390   46.227   4.7370 -0.1249275 7.913356 
1 1 1   25    7   22 o   21.337   5.4412   4.3258   2.9729   4.5700   4.0370   4.0366   4.3942   21.529   7.5557   21.145   7.8318 0.3842659 10.88237 
1 1 1   25    7   23 o   19.756   5.2351   3.4663   2.8002   3.0835   3.9338   3.8596   3.9869   19.199   7.3363   20.313   7.4701 -1.113512 10.47013 
1 1 1   25    7   24 o   42.805   3.7042   19.333   3.0772   13.867   4.2436   25.394   4.4687   36.125   5.8735   49.485   4.5152 -13.36044 7.408391 
1 1 1   25    7   25 o   53.781   3.5836   30.360   3.8394   31.365   5.7226   29.537   5.1778   54.489   5.2512   53.072   4.8780 1.416378 7.167293 
1 1 1   25    7   26 o   68.239   2.8524   46.793   3.8256   39.433   4.8969   58.321   6.1285   61.622   3.9733   74.855   4.0935 -13.23365 5.704784 
1 1 1   25    7   27 o   39.474   6.5583   21.003   4.0905   21.697   4.4409   17.118   10.506   45.103   4.9230   33.846   12.158 11.25673 13.11654 
1 1 1   25    7   29 o   23.832   7.3664   4.0896   6.0162   0.5219   7.0916   13.250   11.363   19.102   8.6501   28.563   11.926 -9.461550 14.73279 
1 1 1   25    7   30 o   28.360   7.8754   11.726   5.9181   8.9653   6.9126   19.305   11.453   25.105   9.6908   31.616   12.417 -6.511557 15.75078 
1 1 1   25    8    0 o  166.194   3.2011  277.649   10.614  278.581   14.732  276.644   15.306  166.502   4.4309  165.886   4.6212 0.000000 0.000000 
1 1 1   25    8    1 o  115.668   2.1684  134.142   5.0161  134.346   7.1213  133.942   7.0667  115.754   3.0761  115.581   3.0570 0.1721878 4.336777 
1 1 1   25    8    2 o  139.347   2.1666  194.571   6.0359  187.717   8.4277  201.790   8.6488  136.827   3.0797  141.868   3.0482 -5.040359 4.333113 
1 1 1   25    8    3 o  111.929   2.1905  125.638   4.9028  126.778   6.8887  124.468   6.9795  112.448   3.0631  111.411   3.1323 1.035988 4.381078 
1 1 1   25    8    4 o   92.645   2.3100   86.028   4.2758   80.724   5.9679   91.623   6.1291   89.707   3.3263   95.582   3.2062 -5.874893 4.619998 
1 1 1   25    8    5 o   93.295   2.3286   87.367   4.3417   90.615   6.1109   84.056   6.1696   95.054   3.2144   91.536   3.3700 3.518044 4.657235 
1 1 1   25    8    6 o  156.435   2.3825  244.667   7.3714  240.042   9.6852  251.033   11.365  154.719   3.1299  158.152   3.5929 -3.432999 4.765053 
1 1 1   25    8    7 o  116.485   2.3341  134.946   5.3766  128.783   7.0260  143.655   8.3520  113.325   3.1000  119.645   3.4903 -6.320107 4.668224 
1 1 1   25    8    8 o  101.911   2.2728  104.193   4.6320  106.006   6.5491  102.380   6.5521  102.800   3.1853  101.021   3.2430 1.779236 4.545672 
1 1 1   25    8    9 o   46.841   3.9046   22.103   3.6435   19.504   5.0268   24.980   5.2886   43.930   5.7214   49.752   5.3151 -5.821934 7.809266 
1 1 1   25    8   10 o   96.598   2.3291   93.574   4.4973   89.686   6.2561   97.733   6.4696   94.522   3.3093   98.674   3.2783 -4.152695 4.658200 
1 1 1   25    8   11 o  108.704   2.1919  118.001   4.7483  112.246   6.3964  125.064   7.0867  105.775   3.0236  111.633   3.1741 -5.857956 4.383753 
1 1 1   25    8   12 o  117.976   2.5163  141.272   5.7994  132.546   9.0864  147.270   7.5334  114.807   3.9573  121.145   3.1092 -6.338387 5.032638 
1 1 1   25    8   13 o   93.955   2.3369   87.939   4.3679   76.488   5.9097  101.726   6.4845   87.258   3.3863  100.651   3.2213 -13.39316 4.673756 
1 1 1   25    8   14 o   49.690   3.9031   25.045   3.8540   25.192   5.1754   24.863   5.7744   49.892   5.1866   49.488   5.8342 0.4047623 7.806275 
1 1 1   25    8   15 o   50.088   3.9150   25.551   3.9025   28.085   5.4742   22.932   5.5650   52.666   5.1971   47.511   5.8565 5.155540 7.829988 
1 1 1   25    8   16 o   77.601   2.5642   60.450   3.9730   57.587   5.4291   63.750   5.8294   75.634   3.5891   79.568   3.6632 -3.933739 5.128377 
1 1 1   25    8   17 o   78.740   2.4430   62.456   3.8453   62.924   5.3635   61.961   5.5158   79.054   3.3923   78.427   3.5165 0.6274185 4.886042 
1 1 1   25    8   18 o   73.505   3.4477   53.438   4.3805   51.975   5.0252   58.066   8.9389   71.773   3.5008   75.236   5.9406 -3.463470 6.895330 
1 1 1   25    8   19 o   86.579   2.4696   74.723   4.2453   68.241   5.6057   83.440   6.5008   82.249   3.4078   90.909   3.5754 -8.660034 4.939285 
1 1 1   25    8   20 o   74.310   2.4828   55.657   3.6622   54.237   4.8625   57.518   5.5670   73.264   3.3185   75.355   3.6938 -2.090996 4.965555 
1 1 1   25    8   21 o   29.876   5.2243   10.605   3.3414   4.4919   5.6245   13.939   4.1539   23.054   8.7831   36.697   5.6596 -13.64291 10.44863 
1 1 1   25    8   22 o   27.527   5.1033   8.4141   2.8537   9.2482   4.0469   7.5891   4.0248   28.886   7.0557   26.167   7.3750 2.719875 10.20656 
1 1 1   25    8   23 o   32.838   4.5802   11.783   2.8946   12.775   4.2793   10.947   3.9302   34.126   6.5034   31.550   6.4512 2.576168 9.160398 
1 1 1   25    8   24 o   50.271   3.1908   26.287   3.2046   27.154   4.4848   25.383   4.5807   51.173   4.3820   49.370   4.6392 1.802986 6.381504 
1 1 1   25    8   25 o   23.397   5.6049   6.0329   3.0951   5.3701   4.0615   6.9510   4.7801   22.155   7.5973   24.640   8.2425 -2.485111 11.20971 
1 1 1   25    8   26 o   30.258   7.2291   10.197   4.0299   9.5894   4.3143   14.356   11.286   28.517   7.4739   31.999   12.377 -3.482176 14.45812 
1 1 1   25    8   27 o   32.373   6.9658   13.082   4.0782   12.730   4.4127   15.142   10.679   33.011   6.9069   31.736   12.099 1.275568 13.93154 
1 1 1   25    8   28 o   32.458   7.2754   16.260   6.1190   20.885   7.3794   6.0826   10.948   39.789   9.4093   25.127   11.099 14.66250 14.55071 
1 1 1   25    8   29 o   18.732   6.2694  -2.5712   5.7445  -2.9383   6.8295  -1.6831   10.621   16.838   7.9056   20.626   9.7326 -3.788094 12.53878 
1 1 1   25    8   30 o   25.138   7.3729   9.4998   5.7650   9.0868   6.7591   10.602   11.043   24.812   9.5816   25.465   11.208 -0.6525345 14.74579 
1 1 1   25    9    0 o  182.495   3.3603  334.841   12.243  344.061   17.310  325.614   17.318  185.028   4.6844  179.963   4.8191 0.000000 0.000000 
1 1 1   25    9    1 o  186.404   2.3852  348.486   8.8910  343.344   12.449  353.840   12.702  185.002   3.3646  187.805   3.3818 -2.803635 4.770401 
1 1 1   25    9    2 o   52.932   3.4135   28.158   3.6109   26.902   4.9965   29.530   5.2244   51.698   4.8324   54.165   4.8226 -2.467266 6.827091 
1 1 1   25    9    3 o  122.695   2.1730  150.918   5.3320  153.348   7.5886  148.549   7.4935  123.671   3.0681  121.719   3.0782 1.951660 4.346086 
1 1 1   25    9    4 o   87.163   2.4111   76.246   4.2018   78.181   5.9256   74.289   5.9590   88.280   3.3562   86.045   3.4627 2.234634 4.822270 
1 1 1   25    9    5 o   99.158   2.2815   98.584   4.5237   96.788   6.3287  100.460   6.4686   98.235   3.2212  100.080   3.2317 -1.845093 4.562903 
1 1 1   25    9    6 o  133.450   2.1840  178.568   5.8280  177.518   8.1588  179.662   8.3279  133.052   3.0660  133.848   3.1110 -0.7958527 4.367903 
1 1 1   25    9    7 o  218.002   2.8487  477.606   12.295  477.530   16.275  477.707   18.766  218.059   3.7317  217.946   4.3052 0.1130371 5.697424 
1 1 1   25    9    8 o  249.845   2.9250  627.416   14.611  638.958   20.994  616.574   20.347  252.063   4.1645  247.627   4.1084 4.435867 5.849915 
1 1 1   25    9    9 f  127.203   2.1854  162.343   5.5598  161.710   7.8506  162.980   7.8750  126.954   3.0919  127.452   3.0894 -0.4977188 4.370852 
1 1 1   25    9   10 o   65.898   2.9617   43.626   3.9000   42.041   5.3791   45.383   5.6626   64.640   4.1608   67.155   4.2161 -2.514954 5.923475 
1 1 1   25    9   11 o  108.005   2.2242  116.990   4.8029  114.102   6.6929  120.055   6.8964  106.632   3.1383  109.377   3.1526 -2.744644 4.448338 
1 1 1   25    9   12 o   75.384   3.1520   58.520   4.5316   52.799   7.4418   61.891   5.7130   72.297   5.1467   78.472   3.6402 -6.174988 6.303907 
1 1 1   25    9   13 o   89.525   2.6683   80.666   4.7759   79.396   6.8085   81.896   6.7011   88.822   3.8327   90.228   3.7135 -1.405334 5.336582 
1 1 1   25    9   14 o   54.264   3.5275   29.868   3.8023   30.602   5.1258   28.968   5.6697   55.048   4.6558   53.480   5.3007 1.567356 7.055089 
1 1 1   25    9   15 o   94.880   2.3983   90.513   4.5424   90.833   6.6358   90.230   6.2310   95.022   3.4917   94.738   3.2885 0.2840118 4.796522 
1 1 1   25    9   16 o   63.382   3.1531   40.778   3.9782   44.579   5.5695   36.819   5.6843   66.450   4.1908   60.314   4.7123 6.136089 6.306192 
1 1 1   25    9   17 o   60.827   3.0694   37.797   3.6837   39.780   4.9074   35.238   5.5753   62.743   3.9107   58.911   4.7319 3.831871 6.138808 
1 1 1   25    9   18 o   56.893   4.2471   33.496   4.2437   33.820   4.9567   32.607   8.2133   57.769   4.2901   56.017   7.3311 1.752117 8.494105 
1 1 1   25    9   19 o   64.633   2.6892   42.748   3.4312   49.349   4.7790   35.724   4.9296   69.914   3.4177   59.351   4.1529 10.56329 5.378403 
1 1 1   25    9   20 o   87.306   2.2573   76.683   3.9174   74.188   5.2225   79.893   5.9235   85.729   3.0459   88.883   3.3322 -3.153542 4.514583 
1 1 1   25    9   21 o   35.662   5.0212   13.182   3.3334   16.600   5.7004   11.405   4.1093   38.883   7.6013   32.441   6.5629 6.442009 10.04244 
1 1 1   25    9   22 o   38.374   3.8792   15.385   2.9759   15.661   4.2860   15.128   4.1352   38.691   5.5388   38.058   5.4328 0.6329193 7.758455 
1 1 1   25    9   23 o   86.148   2.8821   76.344   4.7019   76.160   8.0444   76.439   5.7947   85.684   4.6942   86.612   3.3452 -0.9278488 5.764230 
1 1 1   25    9   24 o   66.754   2.7037   45.714   3.5958   40.446   4.9589   51.555   5.2217   62.643   3.9581   70.866   3.6842 -8.223179 5.407403 
1 1 1   25    9   25 o   42.590   4.2417   18.696   3.3684   12.611   4.2794   28.606   5.4610   33.370   6.6478   51.811   5.2701 -18.44104 8.483360 
1 1 1   25    9   26 o   27.074   7.4366   7.5168   4.9901   5.9700   5.6605   12.911   10.570   23.419   8.8435   30.730   11.958 -7.310284 14.87316 
1 1 1   25    9   27 o   19.872   6.4228  -1.0085   5.8745   2.7893   7.1300  -9.0356   10.366   21.112   9.1483   18.632   9.0177 2.479179 12.84564 
1 1 1   25    9   28 o   21.453   6.8904  -0.0292   5.6456  -2.8980   6.5992   7.8014   10.903   16.921   7.9064   25.985   11.287 -9.063520 13.78080 
1 1 1   25    9   29 o   22.895   9.3103   6.2450   6.7016   6.2450   6.7016  ?   ?    22.895   9.3103  ?   ?       ?      ? 
1 1 1   25   10    0 f  212.643   3.6868  454.202   15.649  473.119   22.570  436.686   21.718  216.911   5.2093  208.374   5.2185 0.000000 0.000000 
1 1 1   25   10    1 o  134.928   2.1585  182.523   5.8245  184.781   8.2727  180.305   8.2021  135.755   3.0469  134.100   3.0582 1.655701 4.316967 
1 1 1   25   10    2 o  111.817   2.1851  125.384   4.8861  126.940   6.8914  123.811   6.9286  112.517   3.0624  111.117   3.1177 1.400696 4.370187 
1 1 1   25   10    3 o  122.644   2.1662  150.758   5.3103  149.066   7.3692  152.586   7.6590  121.933   3.0219  123.355   3.1045 -1.422424 4.332350 
1 1 1   25   10    4 o  159.928   2.2290  256.443   7.1283  252.878   9.9683  260.174   10.198  158.792   3.1388  161.063   3.1657 -2.270432 4.457994 
1 1 1   25   10    5 o  204.112   2.5333  418.212   10.341  415.566   14.564  420.902   14.686  203.462   3.5791  204.762   3.5861 -1.300461 5.066558 
1 1 1   25   10    6 o  127.000   2.2066  161.779   5.6047  160.100   7.9039  163.477   7.9486  126.336   3.1281  127.663   3.1131 -1.326965 4.413241 
1 1 1   25   10    7 o   67.046   3.1159   43.770   4.1094   36.520   5.2812   54.897   6.5424   60.240   4.3834   73.852   4.4294 -13.61212 6.231705 
1 1 1   25   10    8 o  115.356   2.2290  133.070   5.1334  141.926   7.5343  125.397   7.0130  118.924   3.1677  111.788   3.1367 7.135506 4.457973 
1 1 1   25   10    9 o  155.432   2.2326  242.329   6.9385  236.402   9.6884  248.571   9.9416  153.482   3.1562  157.382   3.1584 -3.900482 4.465106 
1 1 1   25   10   10 o  131.714   2.1997  173.939   5.7922  169.062   8.0507  179.173   8.3396  129.803   3.1011  133.625   3.1205 -3.822479 4.399395 
1 1 1   25   10   11 o   91.244   2.4071   83.583   4.3896   82.733   6.0818   84.507   6.3421   90.766   3.3503   91.721   3.4573 -0.9554520 4.814266 
1 1 1   25   10   12 o  107.019   3.1716  115.405   6.2402  115.750   11.329  115.254   7.4768  106.957   5.2959  107.082   3.4912 -0.1251373 6.343118 
1 1 1   25   10   13 o  161.499   2.8860  262.020   9.1917  258.260   11.998  267.360   14.301  160.196   3.7449  162.801   4.3921 -2.604706 5.771909 
1 1 1   25   10   14 o   59.245   3.3994   35.428   3.9838   35.110   5.2493   35.861   6.1178   58.978   4.4503   59.512   5.1399 -0.5344963 6.798804 
1 1 1   25   10   15 o   88.012   2.3597   77.689   4.1474   72.477   5.7006   83.550   6.0452   84.882   3.3579   91.143   3.3163 -6.260117 4.719492 
1 1 1   25   10   16 o  101.018   2.3423  102.201   4.7004  107.155   7.1378   98.407   6.2459  103.138   3.4603   98.899   3.1577 4.239204 4.684558 
1 1 1   25   10   17 o   72.529   2.7138   51.014   3.8344   62.964   6.3676   44.216   4.8028   78.881   4.0362   66.177   3.6288 12.70401 5.427633 
1 1 1   25   10   18 o   32.457   4.8775   11.360   3.1317   14.258   4.3396   8.2096   4.5239   37.289   5.8188   27.625   7.8295 9.663918 9.754955 
1 1 1   25   10   19 o   22.705   5.4740   5.0923   2.9904   4.3778   4.1425   5.8698   4.3213   21.550   7.6447   23.860   7.8370 -2.310055 10.94804 
1 1 1   25   10   20 o   49.854   3.3126   25.829   3.2462   21.180   4.7006   30.067   4.4884   45.371   5.1801   54.337   4.1302 -8.965416 6.625106 
1 1 1   25   10   21 o   27.161   5.8249   8.3713   3.5009   6.0135   5.6709   9.8231   4.4501   24.627   8.9235   29.695   7.4893 -5.067587 11.64980 
1 1 1   25   10   22 o   56.011   2.7800   32.135   3.1065   29.228   4.3385   35.194   4.4503   53.366   4.0648   58.657   3.7935 -5.290642 5.559961 
1 1 1   25   10   23 o   47.977   3.5615   24.153   3.2434   34.749   4.8039   15.277   4.3968   58.034   4.1389   37.921   5.7973 20.11243 7.123091 
1 1 1   25   10   24 o   73.910   2.5093   55.765   3.6714   67.524   5.3938   45.613   5.0115   81.252   3.3192   66.568   3.7641 14.68353 5.018564 
1 1 1   25   10   25 o   72.025   2.9254   54.593   4.1565   58.553   5.5839   49.672   6.2244   75.268   3.7094   68.782   4.5247 6.485619 5.850838 
1 1 1   25   10   26 o   18.472   6.0240  -0.3707   4.0296   0.3381   4.3638  -4.4743   10.500   16.279   7.1061   20.666   9.7293 -4.387127 12.04801 
1 1 1   25   10   27 o   20.307   6.5223   0.3692   5.7247   3.0183   6.7847  -6.1778   10.666   20.888   8.9859   19.726   9.4561 1.162106 13.04469 
1 1 1   25   10   28 o   36.135   7.6201   20.584   6.0876   22.311   7.2835   16.581   11.088   41.100   9.1022   31.170   12.224 9.929680 15.24028 
1 1 1   25   10   29 o   33.216   6.7648   18.547   5.9941   24.664   7.1300   3.8035   11.069   43.498   8.4988   22.933   10.527 20.56573 13.52952 
1 1 1   25   11    0 o   74.130   4.1452   58.285   5.8126   66.429   7.6228   46.971   8.9845   80.957   4.7418   67.303   6.8003 0.000000 0.000000 
1 1 1   25   11    1 o  103.828   2.2522  108.170   4.6749  104.912   6.6274  111.396   6.5953  102.266   3.2403  105.390   3.1290 -3.123581 4.504442 
1 1 1   25   11    2 o  153.897   2.2429  237.543   6.9033  240.186   9.8116  234.953   9.7146  154.745   3.1703  153.049   3.1737 1.695435 4.485854 
1 1 1   25   11    3 o  110.597   2.2406  122.667   4.9553  121.163   6.9331  124.239   7.0852  109.906   3.1541  111.289   3.1832 -1.383148 4.481241 
1 1 1   25   11    4 o  133.874   2.1891  179.767   5.8612  179.858   8.2934  179.677   8.2846  133.908   3.0967  133.841   3.0950 0.6729126E-01 4.378150 
1 1 1   25   11    5 o   98.528   2.3703   97.477   4.6687  100.322   6.5795   94.593   6.6257   99.983   3.2903   97.073   3.4128 2.909744 4.740561 
1 1 1   25   11    6 o   79.699   2.6032   63.702   4.1434   61.856   5.6786   65.803   6.0590   78.473   3.6182   80.924   3.7436 -2.451706 5.206385 
1 1 1   25   11    7 o  101.241   2.3028  102.864   4.6623  100.798   6.5487  104.987   6.6392  100.209   3.2675  102.272   3.2459 -2.063591 4.605671 
1 1 1   25   11    8 o   78.826   2.7846   62.906   4.3328   65.471   5.7549   59.551   6.5833   80.732   3.5642   76.920   4.2793 3.812714 5.569200 
1 1 1   25   11    9 o   82.098   2.5359   67.802   4.1564   69.638   5.7591   65.806   6.0048   83.273   3.4580   80.923   3.7102 2.349236 5.071773 
1 1 1   25   11   10 o   46.818   4.3411   21.335   3.9737   18.094   5.0160   26.797   6.5115   42.257   5.9351   51.378   6.3368 -9.120800 8.682197 
1 1 1   25   11   11 o   35.819   5.5325   12.984   3.8165   9.7808   4.8813   18.020   6.1214   30.321   7.9514   41.317   7.6948 -10.99574 11.06498 
1 1 1   25   11   12 o  167.942   3.0836  287.572   10.040  271.140   16.076  298.077   12.854  163.775   4.9080  172.108   3.7343 -8.333008 6.167184 
1 1 1   25   11   13 o   69.869   2.7965   49.177   3.9072   48.260   5.5268   50.093   5.5245   69.213   3.9926   70.525   3.9167 -1.311584 5.592995 
1 1 1   25   11   14 o   96.007   2.4452   93.318   4.6654   84.536   6.7574  101.317   6.4491   91.624   3.6876  100.391   3.2120 -8.766678 4.890333 
1 1 1   25   11   15 o  123.150   2.2889  153.329   5.6041  143.771   8.2232  161.618   7.6579  119.502   3.4406  126.799   3.0197 -7.297897 4.577816 
1 1 1   25   11   16 o   70.889   2.7298   50.502   3.8591   54.954   5.7218   46.786   5.2270   73.735   3.8800   68.042   3.8410 5.693375 5.459620 
1 1 1   25   11   17 o   72.872   2.9367   52.219   4.1738   47.263   5.2520   60.713   6.8760   68.381   3.8403   77.363   4.4440 -8.982124 5.873387 
1 1 1   25   11   18 o   70.338   2.8884   50.677   4.0205   56.109   5.5209   44.545   5.8665   74.477   3.7064   66.198   4.4310 8.279037 5.776841 
1 1 1   25   11   19 o   48.516   3.4279   24.061   3.3214   24.866   4.8551   23.352   4.5538   49.258   4.9282   47.773   4.7660 1.485027 6.855841 
1 1 1   25   11   20 o   43.512   3.7304   19.495   3.2409   20.578   4.7542   18.555   4.4296   44.624   5.3270   42.400   5.2237 2.224037 7.460832 
1 1 1   25   11   21 o   45.705   3.8785   21.472   3.4111   23.142   5.7368   20.558   4.2426   46.814   6.1272   44.595   4.7568 2.218990 7.756914 
1 1 1   25   11   22 o   41.175   3.9963   17.983   3.1854   18.418   4.0650   17.292   5.1272   42.105   4.8272   40.244   6.3701 1.861423 7.992527 
1 1 1   25   11   23 o   17.398   5.0580   0.8237   3.0002  -2.0354   4.1588   3.9264   4.3324   14.279   6.5135   20.517   7.7399 -6.237700 10.11592 
1 1 1   25   11   24 o   46.286   3.5241   22.584   3.2577   21.312   4.4683   24.027   4.7596   44.904   4.9754   47.669   4.9923 -2.765430 7.048272 
1 1 1   25   11   25 o   31.036   5.5880   11.262   3.4401   9.8268   4.4573   13.376   5.4100   28.776   7.6222   33.297   8.1734 -4.521341 11.17597 
1 1 1   25   11   26 f   23.976   6.7932   5.8268   3.8675   5.7673   4.1357   6.2411   10.916   22.299   7.6645   25.652   11.218 -3.353771 13.58635 
1 1 1   25   11   27 o   43.038   12.300   0.0000   0.0000  ?   ?    28.974   11.120  ?   ?    43.038   12.300      ?      ? 
1 1 1   25   11   28 o   20.374   6.6019   1.1811   5.6212   1.0653   6.6440   1.4727   10.545   18.897   8.4735   21.852   10.126 -2.954414 13.20376 
1 1 1   25   11   29 o   30.495   7.1817   16.203   5.8255   19.267   6.8742   8.3961   10.973   36.641   9.3485   24.349   10.905 12.29203 14.36332 
1 1 1   25   12    0 o  103.192   3.3625  107.588   6.7611  107.731   8.7197  107.373   10.707  103.385   4.2325  102.999   5.2260 0.000000 0.000000 
1 1 1   25   12    1 o  153.712   2.2402  237.050   6.8869  238.468   9.7458  235.635   9.7332  154.172   3.1607  153.251   3.1756 0.9208832 4.480422 
1 1 1   25   12    2 o   64.784   3.0371   42.052   3.9263   38.632   5.3704   45.979   5.7548   61.962   4.3336   67.605   4.2562 -5.643448 6.074152 
1 1 1   25   12    3 o  136.739   2.2180  187.597   6.0646  187.522   8.4972  187.675   8.6584  136.715   3.1076  136.763   3.1655 -0.4740906E-01 4.435942 
1 1 1   25   12    4 o  204.120   2.5487  418.370   10.402  411.730   14.517  425.378   14.914  202.461   3.5850  205.779   3.6237 -3.318237 5.097410 
1 1 1   25   12    5 o   78.032   2.6868   61.412   4.1743   67.682   5.8804   55.043   5.9267   82.083   3.5820   73.981   4.0056 8.101753 5.373558 
1 1 1   25   12    6 o  202.888   2.7581  415.023   11.094  423.234   14.830  404.589   16.718  205.251   3.6127  200.525   4.1684 4.725464 5.516135 
1 1 1   25   12    7 o  207.673   2.7925  434.901   11.492  443.442   15.340  423.975   17.351  210.086   3.6508  205.260   4.2265 4.826599 5.584981 
1 1 1   25   12    8 o  147.581   2.3935  218.367   6.9806  216.571   9.1734  220.838   10.759  146.906   3.1222  148.255   3.6286 -1.349304 4.786948 
1 1 1   25   12    9 o  108.484   2.4192  117.087   5.1762  111.814   6.7162  124.802   8.1233  105.537   3.1819  111.430   3.6450 -5.893372 4.838458 
1 1 1   25   12   10 o  137.792   2.3529  189.809   6.4137  184.605   8.4174  197.012   9.9033  135.594   3.1039  139.992   3.5371 -4.397949 4.705886 
1 1 1   25   12   11 o   90.852   2.6774   82.996   4.8575   89.615   6.9808   76.783   6.7634   94.374   3.6985   87.331   3.8723 7.043144 5.354743 
1 1 1   25   12   12 o  175.551   2.9877  314.099   9.7757  301.268   17.112  320.315   11.910  172.590   4.9575  178.513   3.3360 -5.923401 5.975434 
1 1 1   25   12   13 o   64.789   2.8929   42.347   3.7460   42.820   5.2206   41.846   5.3782   65.173   4.0052   64.405   4.1753 0.7682114 5.785758 
1 1 1   25   12   14 o   66.138   2.8615   44.146   3.7828   44.349   5.2666   43.930   5.4370   66.306   3.9714   65.970   4.1208 0.3356934 5.723057 
1 1 1   25   12   15 o   99.104   2.3721   98.964   4.6705   99.038   7.0205   98.905   6.2555   99.094   3.5424   99.114   3.1557 -0.2053833E-01 4.744152 
1 1 1   25   12   16 o  100.031   2.4886   98.401   4.7591  109.601   8.1958   92.703   5.8455  104.104   3.9364   95.959   3.0459 8.145508 4.977172 
1 1 1   25   12   17 o   47.113   4.4492   24.806   3.6925   28.323   4.6018   18.449   6.1872   52.829   4.3554   41.397   7.7597 11.43171 8.898443 
1 1 1   25   12   18 o   75.721   2.6909   58.028   4.0606   56.838   5.4909   59.464   6.0323   74.904   3.6653   76.538   3.9408 -1.634186 5.381826 
1 1 1   25   12   19 o   42.471   3.5165   18.522   2.9837   18.399   4.1190   18.658   4.3280   42.347   4.8634   42.595   5.0803 -0.2479858 7.032934 
1 1 1   25   12   20 o   43.216   3.4008   19.268   2.9168   16.310   4.0518   22.450   4.2024   39.689   5.1044   46.744   4.4951 -7.055439 6.801586 
1 1 1   25   12   21 o   52.852   3.5448   28.696   3.7227   32.432   5.6691   25.864   4.9361   55.812   5.0787   49.893   4.9468 5.919762 7.089692 
1 1 1   25   12   22 o   24.333   5.8064   6.3493   3.3271   5.2330   4.3549   7.9143   5.1565   22.329   7.8465   26.337   8.5609 -4.007223 11.61275 
1 1 1   25   12   23 o   19.349   5.2471   2.8224   3.0415   5.4676   4.1701  -0.1840   4.4458   22.449   7.6982   16.248   7.1319 6.201174 10.49416 
1 1 1   25   12   24 o   37.463   5.4017   16.203   3.5270   16.166   4.1108   16.306   6.8662   38.913   5.2821   36.013   9.4242 2.899963 10.80348 
1 1 1   25   12   25 o   31.919   6.9946   12.709   4.1058   12.599   4.4261   13.390   10.992   32.971   6.9315   30.867   12.151 2.103846 13.98923 
1 1 1   25   12   26 o   23.915   6.7817   6.2130   4.1515   6.3504   4.5036   5.4354   10.711   23.043   7.9906   24.787   10.960 -1.743938 13.56347 
1 1 1   25   12   27 o   24.342   6.8926   6.7903   5.7153   10.954   6.7975  -3.2536   10.558   28.185   9.8127   20.500   9.6820 7.685001 13.78511 
1 1 1   25   12   28 o   23.029   10.527   0.0000   0.0000  ?   ?    3.6827   10.941  ?   ?    23.029   10.527      ?      ? 
1 1 1   25   13    0 o   93.424   3.4900   88.395   6.3491   88.450   8.1995   88.311   10.034   93.580   4.4019   93.267   5.4171 0.000000 0.000000 
1 1 1   25   13    1 o  216.258   2.6389  469.774   11.410  462.144   15.889  477.897   16.395  214.454   3.7045  218.062   3.7593 -3.608490 5.277873 
1 1 1   25   13    2 o  118.990   2.2381  141.173   5.3059  159.288   7.8411  125.872   7.2065  125.993   3.1117  111.987   3.2176 14.00570 4.476109 
1 1 1   25   13    3 o  114.199   2.4804  130.161   5.5341  127.240   7.0676  134.789   8.8974  112.603   3.1383  115.795   3.8419 -3.191711 4.960712 
1 1 1   25   13    4 o   51.695   4.1564   27.991   4.0676   30.490   5.1401   23.804   6.6533   55.005   4.6724   48.385   6.8753 6.619579 8.312740 
1 1 1   25   13    5 o   95.191   2.6838   92.913   4.9836  101.674   6.5703   81.044   7.6474  100.644   3.2641   89.737   4.2610 10.90676 5.367582 
1 1 1   25   13    6 f   68.527   3.2681   47.444   4.3569   47.876   5.5665   46.761   7.0003   68.992   4.0341   68.061   5.1427 0.9313049 6.536138 
1 1 1   25   13    7 o   36.124   5.6873   13.501   3.8586   12.628   4.7689   15.156   6.5664   34.593   7.1365   37.656   8.8574 -3.062363 11.37465 
1 1 1   25   13    8 o   74.188   2.9700   56.759   4.2962   67.702   5.8947   44.360   6.2746   82.069   3.5913   66.307   4.7315 15.76292 5.940069 
1 1 1   25   13    9 o  150.942   2.7412  232.728   7.9139  241.790   9.9541  217.161   13.047  155.150   3.2079  146.735   4.4458 8.414307 5.482331 
1 1 1   25   13   10 o  108.067   2.5245  117.443   5.4558  115.524   7.6661  119.412   7.7663  107.172   3.5765  108.962   3.5638 -1.790810 5.048970 
1 1 1   25   13   11 o   91.449   2.5681   83.924   4.6693   86.115   7.0334   82.197   6.2438   92.487   3.8024   90.411   3.4530 2.075394 5.136251 
1 1 1   25   13   12 o   28.561   5.7886   8.5214   3.6080   5.5056   5.0872   11.574   5.1180   24.254   8.4846   32.868   7.8767 -8.614326 11.57714 
1 1 1   25   13   13 o  117.005   2.2829  138.033   5.3255  126.314   7.5652  149.544   7.4980  112.039   3.3762  121.971   3.0737 -9.932495 4.565724 
1 1 1   25   13   14 o  117.579   2.1426  138.162   5.0212  124.885   6.8018  154.062   7.4435  111.408   3.0527  123.750   3.0075 -12.34254 4.285293 
1 1 1   25   13   15 o   28.933   5.7094   9.0100   3.4407   7.9350   4.8063   10.140   4.9278   27.291   8.1717   30.575   7.9758 -3.284145 11.41883 
1 1 1   25   13   16 o  127.393   2.3371  164.937   5.8802  173.360   7.8499  154.167   8.8762  131.223   2.9910  123.563   3.5918 7.660294 4.674105 
1 1 1   25   13   17 f   38.917   4.4368   16.646   3.2104   20.048   4.2736   12.240   4.8638   44.303   4.8232   33.531   7.4484 10.77172 8.873675 
1 1 1   25   13   18 o   62.547   2.9290   40.663   3.5798   45.493   4.7841   34.519   5.3961   66.999   3.5703   58.096   4.6441 8.903561 5.857901 
1 1 1   25   13   19 o   41.132   3.8352   17.539   3.1341   20.221   4.5113   15.036   4.3572   44.257   5.0967   38.006   5.7322 6.251137 7.670334 
1 1 1   25   13   20 o   27.567   5.3366   8.6663   3.0274   9.5020   3.9212   7.4331   4.7633   29.269   6.8189   25.866   8.2111 3.402758 10.67325 
1 1 1   25   13   21 o   25.344   6.0718   6.9207   4.1306   10.686   5.1717   0.2874   6.8645   30.410   8.2815   20.278   8.8816 10.13251 12.14351 
1 1 1   25   13   22 o   42.260   4.1544   18.795   3.3175   13.301   4.3799   26.190   5.0810   34.591   6.5685   49.929   5.0883 -15.33767 8.308783 
1 1 1   25   13   23 o   27.296   5.4019   9.0484   3.1998   11.267   4.1626   5.8434   5.0028   31.421   6.8154   23.172   8.3828 8.249819 10.80377 
1 1 1   25   13   24 o   59.522   2.9769   36.597   3.4816   28.130   4.6863   47.027   5.2012   51.720   4.5305   67.324   3.8628 -15.60436 5.953715 
1 1 1   25   13   25 o   34.996   6.3307   18.120   4.0684   19.581   4.3843   9.0676   10.916   42.627   5.1426   27.364   11.570 15.26218 12.66131 
1 1 1   25   13   26 o   27.025   6.9458   9.0182   4.0783   8.8788   4.4052   9.8541   10.788   26.777   7.7708   27.272   11.515 -0.4951439 13.89170 
1 1 1   25   13   27 o   28.880   7.2174   13.104   5.6224   15.481   6.6056   6.8550   10.711   33.225   9.4751   24.534   10.890 8.691175 14.43475 
1 1 1   25   13   28 o   22.781   10.391   0.0000   0.0000  ?   ?    4.6725   10.583  ?   ?    22.781   10.391      ?      ? 
1 1 1   25   14    0 o   19.156   8.6927   0.6706   6.9586   5.0115   11.772  -1.6605   8.6270   22.506   13.833   15.805   10.531 0.000000 0.000000 
1 1 1   25   14    1 o   42.590   6.1667   19.289   5.0763   20.744   7.1701   17.826   7.1879   44.314   8.3950   40.866   9.0354 3.447483 12.33346 
1 1 1   25   14    2 o   74.833   3.1248   56.602   4.5265   57.261   5.7414   55.519   7.3581   75.478   3.8034   74.188   4.9591 1.289658 6.249682 
1 1 1   25   14    3 o   69.279   3.2556   47.991   4.3719   46.898   5.5102   49.847   7.1829   68.284   4.0348   70.275   5.1105 -1.991570 6.511291 
1 1 1   25   14    4 o   91.370   2.6774   83.065   4.7607   80.356   6.0249   87.569   7.7675   89.456   3.3675   93.284   4.1634 -3.827087 5.354800 
1 1 1   25   14    5 o   89.372   2.7534   80.831   4.7740   82.469   6.0900   78.219   7.6893   90.619   3.3602   88.125   4.3627 2.494225 5.506766 
1 1 1   25   14    6 o   58.807   3.6226   33.778   4.1058   30.883   5.0741   39.268   6.9875   55.341   4.5844   62.273   5.6103 -6.932785 7.245173 
1 1 1   25   14    7 o   55.996   4.1814   31.905   4.3295   32.044   5.2205   31.598   7.7483   56.351   4.6322   55.641   6.9627 0.7097244 8.362822 
1 1 1   25   14    8 o  144.521   3.5668  210.055   10.310  210.055   10.310  ?   ?   144.521   3.5668  ?   ?       ?      ? 
1 1 1   25   14    9 o   33.567   6.5232   12.497   4.4317   13.904   5.3711   9.4984   7.8442   36.147   7.6628   30.987   10.559 5.160629 13.04633 
1 1 1   25   14   10 o   57.848   3.8274   34.358   4.3521   36.808   5.7836   31.160   6.6082   60.341   4.7924   55.354   5.9690 4.987396 7.654847 
1 1 1   25   14   11 o   98.892   2.2967   98.291   4.5417   95.892   6.3560  100.794   6.4919   97.658   3.2542  100.126   3.2419 -2.467087 4.593431 
1 1 1   25   14   12 o   26.543   5.8192   7.3513   3.4294   8.2335   4.6264   6.2753   5.1093   27.834   7.9269   25.252   8.5216 2.582317 11.63845 
1 1 1   25   14   13 o   32.852   6.1749   11.914   4.0474   10.535   6.7837   12.676   5.0434   31.379   9.7723   34.324   7.5510 -2.945753 12.34976 
1 1 1   25   14   14 o   53.286   3.5470   28.980   3.7478   29.437   5.0091   28.400   5.6489   53.831   4.6526   52.741   5.3553 1.089523 7.094060 
1 1 1   25   14   15 o   51.263   3.3560   26.755   3.3304   36.271   4.9019   18.596   4.5389   59.851   4.0950   42.675   5.3179 17.17639 6.711912 
1 1 1   25   14   16 o  104.279   2.4738  108.999   5.1143  103.373   6.7318  116.679   7.8650  101.177   3.3268  107.381   3.6622 -6.203926 4.947626 
1 1 1   25   14   17 o   49.845   3.3021   25.271   3.2628   24.437   4.3064   26.394   4.9992   48.947   4.3990   50.743   4.9260 -1.795750 6.604275 
1 1 1   25   14   18 o   55.874   4.7344   40.112   3.9296   47.820   4.6489   20.823   7.3541   68.691   3.3839   43.058   8.8434 25.63256 9.468733 
1 1 1   25   14   19 o   53.910   2.8822   29.528   3.0915   25.775   4.1826   34.048   4.5899   50.134   4.1714   57.686   3.9783 -7.552040 5.764347 
1 1 1   25   14   20 o   71.290   2.6260   51.749   3.7362   48.333   5.0923   55.731   5.4986   68.757   3.7031   73.823   3.7242 -5.065887 5.251911 
1 1 1   25   14   21 o   73.140   2.7881   55.194   4.0696   52.717   5.8566   57.507   5.6591   71.465   4.0976   74.814   3.7821 -3.349113 5.576228 
1 1 1   25   14   22 o   32.371   4.9915   11.940   3.1411   12.589   4.4626   11.302   4.4220   33.332   6.9248   31.410   7.1909 1.922201 9.983043 
1 1 1   25   14   23 o   32.651   5.0990   12.369   3.2483   10.904   4.5506   13.890   4.6383   30.443   7.5106   34.859   6.8984 -4.416052 10.19793 
1 1 1   25   14   24 o   24.785   5.5322   6.8556   3.2082   3.9005   4.2829   10.633   4.8425   19.984   7.6495   29.586   7.9941 -9.602297 11.06440 
1 1 1   25   14   25 o   24.604   7.0220   5.4620   4.0244   4.3378   4.3495   12.150   10.609   20.309   7.7277   28.898   11.727 -8.588820 14.04405 
1 1 1   25   14   26 o   31.907   5.8890   16.128   4.3196   19.045   4.7205   1.1088   10.711   41.430   5.6970   22.383   10.308 19.04676 11.77795 
1 1 1   25   14   27 o   28.536   7.6987   11.851   5.6648   10.417   6.6504   15.641   10.813   27.064   9.6775   30.008   11.976 -2.943489 15.39736 
1 1 1   25   15    0 o  129.331   4.0660  173.139   10.138  151.616   15.865  187.992   13.180  122.116   6.5354  136.547   4.8394 0.000000 0.000000 
1 1 1   25   15    1 f   77.033   3.1082   57.801   4.6446   52.238   5.7887   67.855   7.7820   72.050   4.0171   82.016   4.7441 -9.966263 6.216444 
1 1 1   25   15    2 o  147.515   2.4741  219.801   7.2052  226.398   9.5408  211.045   10.992  150.167   3.1767  144.863   3.7939 5.303314 4.948265 
1 1 1   25   15    3 o  144.952   2.2339  210.954   6.4761  212.743   9.1792  209.181   9.1381  145.565   3.1529  144.339   3.1655 1.226242 4.467832 
1 1 1   25   15    4 o   93.160   2.4954   87.146   4.6415   94.525   6.6772   80.248   6.4565   96.983   3.4424   89.337   3.6135 7.646103 4.990801 
1 1 1   25   15    5 f  137.476   3.7926  188.832   8.5762  195.867   18.589  186.930   9.6664  138.602   6.7060  136.350   3.5447 2.252274 7.585159 
1 1 1   25   15    6 o  140.419   2.5317  198.305   7.1099  196.366   10.025  200.266   10.085  139.727   3.5874  141.111   3.5734 -1.383972 5.063458 
1 1 1   25   15    7 o  144.878   2.3790  208.008   6.7641  196.529   8.6611  225.958   10.830  139.883   3.0958  149.874   3.6132 -9.990219 4.758045 
1 1 1   25   15    8 o  115.493   2.3944  134.510   5.5114  127.733   8.0057  140.615   7.5988  112.688   3.5522  118.297   3.2117 -5.608788 4.788846 
1 1 1   25   15    9 o   56.632   3.7770   32.882   4.2294   36.521   5.8006   28.751   6.1800   60.087   4.8268   53.177   5.8108 6.910164 7.554025 
1 1 1   25   15   10 o  147.230   2.5496  217.888   7.4945  212.385   10.250  224.210   10.986  145.258   3.5282  149.203   3.6815 -3.945786 5.099169 
1 1 1   25   15   11 o   73.948   2.9997   57.171   4.2742   65.724   5.6422   45.652   6.5476   80.787   3.4920   67.108   4.8783 13.67900 5.999359 
1 1 1   25   15   12 o   87.334   2.6324   76.659   4.5525   74.667   5.9955   79.372   6.9960   86.051   3.4837   88.617   3.9473 -2.565468 5.264740 
1 1 1   25   15   13 o   89.789   3.0267   83.132   4.9741   78.046   8.9371   85.414   5.9871   87.514   5.1061   92.065   3.2516 -4.550941 6.053496 
1 1 1   25   15   14 o   52.960   3.7004   28.773   3.7465   29.158   4.6796   28.087   6.2527   53.618   4.3638   52.303   5.9774 1.315315 7.400848 
1 1 1   25   15   15 o   57.613   3.3138   32.973   3.7243   30.202   4.6944   37.680   6.1180   54.515   4.3056   60.711   5.0386 -6.196594 6.627637 
1 1 1   25   15   16 f   78.456   2.4037   62.450   3.7603   65.372   5.2043   59.259   5.4392   80.424   3.2356   76.488   3.5556 3.936073 4.807405 
1 1 1   25   15   17 o  102.297   2.2433  106.011   4.5761  103.555   6.6880  108.173   6.2748  101.131   3.3066  103.463   3.0324 -2.332214 4.486536 
1 1 1   25   15   18 o   59.402   2.9117   36.848   3.3613   39.921   4.3914   32.500   5.2233   62.644   3.5051   56.160   4.6503 6.483391 5.823316 
1 1 1   25   15   19 o   75.215   2.4593   58.390   3.6488   64.113   4.9440   51.543   5.4076   79.457   3.1111   70.973   3.8096 8.483986 4.918542 
1 1 1   25   15   20 o   45.261   3.3712   21.246   3.0070   20.794   3.9162   21.895   4.6939   44.822   4.3685   45.699   5.1356 -0.8768692 6.742305 
1 1 1   25   15   21 o   64.627   5.0785   40.590   4.8493   55.128   12.617   38.070   5.2528   68.680   9.1850   60.573   4.3359 8.106995 10.15702 
1 1 1   25   15   22 o   27.098   5.3919   8.4359   3.1528   5.6080   4.2902   11.756   4.6488   22.480   7.7986   31.715   7.4479 -9.235302 10.78377 
1 1 1   25   15   23 o   34.618   4.9500   13.845   3.3107   14.594   4.6613   13.082   4.7032   35.742   6.7668   33.495   7.2265 2.246632 9.900060 
1 1 1   25   15   24 o   25.547   5.7356   7.7095   3.3225   5.6539   4.3738   10.514   5.1088   22.158   7.8557   28.935   8.3591 -6.777113 11.47114 
1 1 1   25   15   25 o   28.119   5.7873   12.028   4.1107   14.951   4.4668  -4.1431   10.506   35.963   6.4436   20.276   9.6151 15.68635 11.57452 
1 1 1   25   15   26 o   29.354   6.6832   12.186   4.0377   12.398   4.3727   10.960   10.519   31.857   7.0505   26.851   11.356 5.005280 13.36635 
1 1 1   25   15   27 o   34.299   7.4058   19.844   5.8284   21.543   6.8806   15.526   10.967   39.736   8.8831   28.863   11.852 10.87283 14.81155 
1 1 1   25   16    0 o  101.813   4.3806  105.862   8.6642  104.744   13.672  106.613   11.201  101.151   6.8211  102.475   5.4984 0.000000 0.000000 
1 1 1   25   16    1 o   57.562   5.2639   29.612   4.6955   41.322   11.741   27.383   5.1230   63.076   9.3067   52.048   4.9214 11.02721 10.52782 
1 1 1   25   16    2 o   73.993   2.8246   55.259   4.1301   54.355   6.3209   55.933   5.4558   73.421   4.3045   74.565   3.6585 -1.143341 5.649191 
1 1 1   25   16    3 o   27.859   5.7219   7.1414   3.7466   2.0091   5.0300   13.537   5.6152   20.122   8.1121   35.595   8.0718 -15.47320 11.44376 
1 1 1   25   16    4 o   26.927   6.0343   7.3665   3.7737   9.7065   5.0996   4.5341   5.6106   30.191   8.2242   23.662   8.8324 6.529858 12.06855 
1 1 1   25   16    5 o  154.393   2.3869  238.735   7.2887  233.870   9.5742  245.441   11.241  152.583   3.1374  156.202   3.5981 -3.618286 4.773826 
1 1 1   25   16    6 o  113.485   2.4184  129.859   5.4607  125.571   8.0679  133.483   7.4181  111.716   3.6109  115.255   3.2181 -3.538269 4.836840 
1 1 1   25   16    7 o  177.857   2.5592  319.607   9.0618  302.130   13.234  335.037   12.434  173.196   3.8204  182.518   3.4063 -9.321945 5.118446 
1 1 1   25   16    8 o   60.049   3.4063   36.583   4.0721   35.469   6.0006   37.535   5.5440   59.160   5.0715   60.938   4.5489 -1.777416 6.812685 
1 1 1   25   16    9 o   87.245   3.2336   79.242   5.4653   64.987   8.3405   89.969   7.2349   80.019   5.2116   94.472   3.8292 -14.45297 6.467104 
1 1 1   25   16   10 o  119.741   2.5528  145.955   5.9720  137.482   9.3627  151.766   7.7543  116.670   4.0125  122.813   3.1569 -6.143257 5.105526 
1 1 1   25   16   11 o   29.746   5.9875   9.9350   3.7963   11.809   4.7275   6.5328   6.3703   33.116   7.3324   26.376   9.4676 6.739946 11.97490 
1 1 1   25   16   12 o   67.386   3.2223   46.410   4.2744   48.062   5.6319   44.165   6.5645   68.909   4.0865   65.864   4.9834 3.044807 6.444612 
1 1 1   25   16   13 o   66.936   3.5375   45.486   4.6961   46.948   7.1635   44.385   6.2188   67.804   5.2825   66.068   4.7063 1.735527 7.074928 
1 1 1   25   16   14 o   38.402   5.0415   16.373   3.5785   18.122   4.4966   13.354   5.9097   42.037   5.3484   34.768   8.5475 7.268993 10.08291 
1 1 1   25   16   15 o   76.939   2.7909   62.121   4.1195   69.204   5.3354   51.667   6.4823   82.750   3.2238   71.128   4.5568 11.62180 5.581840 
1 1 1   25   16   16 o   93.130   2.2910   87.863   4.2607   82.516   6.0355   93.174   6.0157   90.267   3.3431   95.993   3.1334 -5.725601 4.582029 
1 1 1   25   16   17 o   61.009   2.7277   37.803   3.3203   34.933   4.5203   41.165   4.8930   58.505   3.8632   63.514   3.8519 -5.008526 5.455404 
1 1 1   25   16   18 o   29.942   5.5990   9.7264   3.2466   8.7024   3.9504   11.857   5.6986   27.892   7.0693   31.993   8.6845 -4.100143 11.19804 
1 1 1   25   16   19 o   17.703   5.1933   1.3908   2.9906   0.7046   3.9125   2.3550   4.6381   16.289   6.9090   19.117   7.7555 -2.828079 10.38664 
1 1 1   25   16   20 o   37.576   4.4126   16.052   3.0529   18.185   3.9205   12.767   4.8661   41.751   4.6952   33.402   7.4726 8.348488 8.825201 
1 1 1   25   16   21 o   70.289   3.8918   0.0000   0.0000  ?   ?    51.138   5.4711  ?   ?    70.289   3.8918      ?      ? 
1 1 1   25   16   22 o   17.111   5.1870   0.9314   3.1759   1.2016   4.3641   0.6272   4.6304   17.184   7.2931   17.038   7.3777 0.1460743 10.37398 
1 1 1   25   16   23 o   46.428   3.5549   23.121   3.2983   23.835   4.6312   22.387   4.6985   47.232   4.9026   45.624   5.1491 1.607750 7.109775 
1 1 1   25   16   24 o   30.784   6.1120   11.704   3.6997   10.802   4.4328   13.777   6.7164   29.771   7.4544   31.797   9.6880 -2.026207 12.22397 
1 1 1   25   16   25 o   26.035   7.8164   8.5460   4.3936   8.5460   4.3936  ?   ?    26.035   7.8164  ?   ?       ?      ? 
1 1 1   25   16   26 o   30.222   6.5024   13.648   4.1294   14.439   4.4815   9.1955   10.628   34.744   6.6879   25.700   11.153 9.044559 13.00473 
1 1 1   25   17    0 o   89.754   4.5468   75.840   6.6303   71.261   7.3937   94.640   14.983   83.877   4.4336   95.630   7.9395 0.000000 0.000000 
1 1 1   25   17    1 o   60.446   4.5399   37.827   5.0487   35.692   8.9931   38.809   6.1008   58.945   7.6284   61.946   4.9243 -3.001472 9.079721 
1 1 1   25   17    2 o   66.894   3.0870   44.709   4.1097   40.179   5.5046   50.415   6.1776   63.104   4.3615   70.685   4.3698 -7.581543 6.173990 
1 1 1   25   17    3 o   77.217   3.1103   59.700   4.7695   56.400   6.3143   64.083   7.2779   74.780   4.2219   79.653   4.5685 -4.873329 6.220616 
1 1 1   25   17    4 o   60.342   3.6382   37.507   4.3112   43.799   5.9500   30.552   6.2554   65.849   4.5178   54.835   5.7039 11.01482 7.276375 
1 1 1   25   17    5 o   83.157   2.6751   70.075   4.4219   63.614   6.4021   75.970   6.1148   79.429   4.0301   86.886   3.5189 -7.456841 5.350141 
1 1 1   25   17    6 o   66.725   3.0889   45.183   4.1019   41.015   5.8903   49.107   5.7156   63.684   4.6246   69.767   4.0962 -6.083256 6.177877 
1 1 1   25   17    7 o  105.722   2.5624  113.012   5.3571  115.643   7.1131  109.564   8.1432  107.211   3.3173  104.233   3.9062 2.977768 5.124784 
1 1 1   25   17    8 o   90.548   3.1076   84.064   5.5450   74.278   8.2611   92.088   7.4805   85.579   4.8266   95.518   3.9158 -9.938171 6.215227 
1 1 1   25   17    9 o   64.225   3.0669   41.213   3.8780   38.722   4.9985   44.981   6.1463   61.876   4.0391   66.575   4.6161 -4.699276 6.133724 
1 1 1   25   17   10 o   52.704   3.5346   28.281   3.7244   27.266   5.2337   29.322   5.3011   51.734   5.0582   53.673   4.9383 -1.938652 7.069135 
1 1 1   25   17   11 o   48.410   3.8490   24.041   3.6710   19.058   5.1084   29.363   5.2790   43.105   5.9256   53.715   4.9139 -10.61026 7.698009 
1 1 1   25   17   12 o   39.471   4.6032   16.997   3.4053   21.040   4.6222   12.199   5.0360   45.407   5.0898   33.534   7.6716 11.87290 9.206477 
1 1 1   25   17   13 o   42.576   4.8042   19.066   3.7234   19.430   6.5380   18.892   4.5297   42.239   8.0291   42.912   5.2778 -0.6731987 9.608451 
1 1 1   25   17   14 o   71.363   3.5352   56.924   4.4557   64.711   5.4346   40.955   7.7825   79.966   3.3980   62.759   6.2003 17.20726 7.070422 
1 1 1   25   17   15 f   37.750   5.1048   15.173   3.5800   15.939   6.1671   14.783   4.3967   37.781   8.3828   37.719   5.8281 0.6165695E-01 10.20967 
1 1 1   25   17   16 o   38.177   5.0890   15.992   3.6986   15.214   5.8878   16.499   4.7536   36.707   8.2251   39.646   5.9950 -2.938911 10.17802 
1 1 1   25   17   17 o   45.693   3.6601   21.744   3.2820   21.676   4.2531   21.846   5.1603   45.784   4.6447   45.602   5.6580 0.1826706 7.320281 
1 1 1   25   17   18 o   58.034   3.2555   35.558   3.5374   36.908   4.3585   32.952   6.0554   60.069   3.6279   56.000   5.4066 4.069817 6.511012 
1 1 1   25   17   19 o  101.896   2.3654  106.095   4.8204  106.483   6.8221  105.708   6.8121  102.084   3.3414  101.707   3.3489 0.3771744 4.730747 
1 1 1   25   17   20 o   43.110   3.7108   19.853   3.1566   20.632   4.1980   18.840   4.7883   44.322   4.7358   41.898   5.7142 2.423641 7.421576 
1 1 1   25   17   21 f   18.192   5.7192   0.0240   3.8073   0.8773   7.1044  -0.3199   4.5095   20.325   8.9642   16.060   7.1050 4.264578 11.43840 
1 1 1   25   17   22 o   18.499   5.4682   2.0576   3.4127   0.1400   5.4629   3.2849   4.3703   17.683   7.8220   19.314   7.6433 -1.630789 10.93631 
1 1 1   25   17   23 o   22.042   5.4974   5.5584   3.0514   4.2404   4.2229   6.9984   4.4142   20.112   7.6255   23.971   7.9208 -3.859615 10.99486 
1 1 1   25   17   24 o   30.315   4.9641   12.754   3.7536   19.658   4.6735   0.2046   6.3008   42.254   5.5303   18.375   8.2453 23.87822 9.928233 
1 1 1   25   17   25 o   34.132   6.2805   18.282   4.2975   19.919   4.6879   9.6623   10.756   42.194   5.5552   26.070   11.266 16.12368 12.56094 
1 1 1   25   17   26 o   25.020   5.6212   9.2555   3.8315   12.659   4.5366   0.7891   7.1556   31.421   7.3437   18.620   8.5124 12.80084 11.24237 
1 1 1   25   18    0 o  121.112   3.3290  148.538   7.8301  149.739   10.032  146.664   12.526  121.887   4.1255  120.337   5.2257 0.000000 0.000000 
1 1 1   25   18    1 o   62.693   3.3265   40.048   3.9656   25.223   5.3909   57.529   5.8540   49.838   5.4084   75.548   3.8743 -25.70997 6.652908 
1 1 1   25   18    2 o   78.778   3.6484   61.553   5.0792   65.950   9.9937   60.022   5.8977   80.383   6.2163   77.173   3.8211 3.210350 7.296767 
1 1 1   25   18    3 o   75.389   2.8809   57.891   4.2975   52.476   6.3646   62.429   5.8262   72.059   4.4163   78.720   3.7006 -6.660774 5.761765 
1 1 1   25   18    4 o   43.816   4.4141   19.678   3.8454   20.263   5.2136   18.980   5.6945   44.589   5.8463   43.042   6.6150 1.546921 8.828236 
1 1 1   25   18    5 o   75.062   2.7096   56.780   4.0649   59.881   5.8395   53.864   5.6618   77.056   3.7891   73.068   3.8743 3.988045 5.419231 
1 1 1   25   18    6 o   40.627   4.7137   17.372   3.6951   18.499   4.9719   15.981   5.5229   42.543   5.8434   38.711   7.3979 3.831413 9.427350 
1 1 1   25   18    7 o   47.739   3.9984   23.276   3.7788   23.085   4.9934   23.532   5.7806   47.584   5.2469   47.894   6.0348 -0.3102188 7.996801 
1 1 1   25   18    8 o   65.684   2.9858   42.957   3.8854   38.302   5.0876   49.472   6.0185   61.505   4.1360   69.864   4.3073 -8.358932 5.971531 
1 1 1   25   18    9 o   42.174   4.6102   18.246   3.7689   15.261   4.9963   22.186   5.7409   37.888   6.8443   46.460   6.1783 -8.572514 9.220386 
1 1 1   25   18   10 o   61.710   3.2818   38.779   4.0276   39.478   5.4455   37.935   5.9844   62.382   4.3646   61.037   4.9022 1.345047 6.563670 
1 1 1   25   18   11 o   50.222   3.3932   25.645   3.3953   24.918   4.5791   26.533   5.0601   49.467   4.6284   50.976   4.9632 -1.509075 6.786387 
1 1 1   25   18   12 o   29.329   5.3168   9.5338   3.2253   12.321   4.4474   6.4414   4.6845   33.798   6.8185   24.861   8.1596 8.936543 10.63354 
1 1 1   25   18   13 o   69.571   3.3656   50.044   4.6342   43.627   6.7229   55.854   6.3967   65.136   5.1606   74.005   4.3218 -8.868477 6.731272 
1 1 1   25   18   14 o   73.485   2.5484   55.462   3.6975   63.581   5.1335   46.709   5.3302   79.245   3.2390   67.724   3.9353 11.52164 5.096808 
1 1 1   25   18   15 f   53.858   3.3018   29.271   3.4620   27.295   4.3593   32.644   5.6968   51.596   4.2244   56.120   5.0756 -4.523266 6.603608 
1 1 1   25   18   16 o   21.352   5.5602   4.3624   3.0989   4.8398   3.9358   3.5838   5.0264   21.666   7.4741   21.039   8.2341 0.6267529 11.12036 
1 1 1   25   18   17 o   24.228   5.4067   5.8546   2.9463   3.6501   3.7271   9.5275   4.8108   19.669   7.2237   28.787   8.0467 -9.118322 10.81344 
1 1 1   25   18   18 o   50.938   3.5573   27.006   3.3189   26.675   3.9636   27.782   6.0709   50.901   3.8935   50.976   5.9547 -0.7535553E-01 7.114589 
1 1 1   25   18   19 o   54.052   3.0061   30.661   3.1750   31.890   4.1312   28.887   4.9625   55.633   3.7129   52.471   4.7288 3.162258 6.012276 
1 1 1   25   18   20 o   48.403   3.6278   24.911   3.5101   25.813   5.0595   24.074   4.8739   49.243   5.1372   47.563   5.1236 1.680454 7.255514 
1 1 1   25   18   21 o   38.868   5.5056   19.857   3.8721   12.367   6.7783   23.486   4.7176   30.824   9.7960   46.911   5.0283 -16.08686 11.01116 
1 1 1   25   18   22 o   33.273   5.0224   16.168   3.7709   2.1217   6.5161   23.240   4.6238   20.087   8.7256   46.458   4.9763 -26.37081 10.04488 
1 1 1   25   18   23 o   34.416   6.8660   0.0000   0.0000  ?   ?    13.950   4.5587  ?   ?    34.416   6.8660      ?      ? 
1 1 1   25   18   24 o   20.444   6.5244   2.0373   5.4276   3.0988   6.4202  -0.6218   10.161   20.146   8.7049   20.742   9.7210 -0.5953484 13.04885 
1 1 1   25   18   25 o   17.020   5.6860  -0.8242   3.9100  -0.1575   4.2245  -4.8081   10.327   15.060   6.7546   18.980   9.1486 -3.920918 11.37196 
1 1 1   25   19    0 o   45.403   7.5395   25.250   5.5947   27.849   6.9254   20.369   9.4926   52.102   6.5872   38.703   13.564 0.000000 0.000000 
1 1 1   25   19    1 o   90.723   2.4308   82.981   4.4033   82.361   6.3996   83.540   6.0682   90.379   3.5404   91.066   3.3317 -0.6875229 4.861583 
1 1 1   25   19    2 o   75.999   3.2901   58.877   4.7015   57.786   8.1360   59.425   5.7606   75.276   5.4041   76.722   3.7542 -1.446007 6.580137 
1 1 1   25   19    3 o  118.923   2.6255  143.491   6.0507  139.893   9.7902  145.715   7.6966  117.564   4.1638  120.282   3.1994 -2.717758 5.251016 
1 1 1   25   19    4 o   97.734   2.3118   96.217   4.5177   97.956   6.4807   94.573   6.3010   98.588   3.2868   96.879   3.2520 1.709183 4.623654 
1 1 1   25   19    5 o   78.433   2.5246   61.896   3.9526   67.509   5.7592   56.898   5.4344   81.794   3.5206   75.072   3.6195 6.721954 5.049288 
1 1 1   25   19    6 o   76.411   2.6681   58.981   4.0653   59.132   5.9869   58.852   5.5377   76.472   3.9144   76.350   3.6265 0.1216583 5.336155 
1 1 1   25   19    7 f   51.264   3.3789   26.598   3.4558   24.984   4.6907   28.515   5.1105   49.579   4.7306   52.950   4.8259 -3.370880 6.757766 
1 1 1   25   19    8 o   74.808   2.8979   55.780   4.2767   62.029   6.7444   51.578   5.5309   78.205   4.3120   71.410   3.8726 6.794937 5.795716 
1 1 1   25   19    9 o   76.579   2.5800   59.175   3.9362   60.664   5.8597   57.951   5.3134   77.423   3.7842   75.735   3.5079 1.687592 5.160010 
1 1 1   25   19   10 o   37.157   5.1416   16.122   3.5429   19.611   4.4812   10.306   5.7860   43.742   5.1223   30.571   8.9167 13.17065 10.28326 
1 1 1   25   19   11 o   58.571   2.9626   34.863   3.4495   34.365   4.6175   35.491   5.1891   58.152   3.9702   58.990   4.3983 -0.8378487 5.925137 
1 1 1   25   19   12 o   26.024   5.7091   7.5380   3.4121   9.4482   4.2677   4.1534   5.6809   29.325   7.2971   22.724   8.7823 6.601494 11.41826 
1 1 1   25   19   13 o   19.863   5.8560   1.5257   3.9190  -0.6656   5.9593   3.1956   5.2022   18.674   8.2266   21.051   8.3364 -2.376556 11.71204 
1 1 1   25   19   14 o   71.415   2.5821   50.695   3.6191   45.643   4.6113   58.798   5.8400   66.976   3.4425   75.854   3.8495 -8.877853 5.164263 
1 1 1   25   19   15 o   51.564   3.2403   28.170   3.2412   34.435   4.4755   21.260   4.7002   57.991   3.8588   45.137   5.2066 12.85490 6.480639 
1 1 1   25   19   16 o   33.357   4.7386   12.066   3.0164   10.556   3.9025   14.307   4.7541   30.838   6.5276   35.876   6.8709 -5.037359 9.477221 
1 1 1   25   19   17 o   26.285   5.5420   8.2031   3.1414   9.2936   3.8223   5.9334   5.5142   28.716   6.7599   23.855   8.7840 4.860224 11.08399 
1 1 1   25   19   18 o   52.783   3.4437   29.296   3.3827   29.270   4.1042   29.352   5.9734   53.236   3.8548   52.329   5.7075 0.9066849 6.887330 
1 1 1   25   19   19 o   37.470   4.0198   14.997   2.9646   14.322   3.8334   16.001   4.6762   36.642   5.2309   38.298   6.1051 -1.656235 8.039557 
1 1 1   25   19   20 o   25.100   5.6254   7.4905   3.1821   6.6883   4.5060   8.2886   4.4944   23.911   8.0027   26.290   7.9082 -2.378786 11.25089 
1 1 1   25   19   21 o   41.501   5.3880   25.200   4.0105   9.4832   6.8998   33.219   4.9286   26.994   9.8369   56.008   4.4000 -29.01361 10.77607 
1 1 1   25   19   22 o   44.749   3.6792   21.897   3.2692   23.933   4.5387   19.703   4.7129   47.185   4.8094   42.313   5.5691 4.872108 7.358399 
1 1 1   25   19   23 o   23.556   6.0121   7.0677   3.5557   7.4877   4.2805   6.1326   6.3867   24.326   7.7901   22.786   9.1596 1.539783 12.02426 
1 1 1   25   19   24 o   31.731   7.5956   14.635   5.2527   12.936   6.0864   19.593   10.398   30.344   9.2179   33.119   12.075 -2.774981 15.19119 
1 1 1   25   20    0 o   83.870   3.6293   71.084   5.8263   69.172   7.2919   74.461   9.6896   82.521   4.4454   85.219   5.7380 0.000000 0.000000 
1 1 1   25   20    1 o   66.132   2.9020   44.296   3.8361   43.072   5.4619   45.486   5.3889   65.214   4.1876   67.050   4.0186 -1.835991 5.803904 
1 1 1   25   20    2 o   60.880   3.1380   37.805   3.7869   32.073   5.3537   43.544   5.3571   56.170   4.7656   65.590   4.0838 -9.419991 6.276001 
1 1 1   25   20    3 o   43.574   5.5771   25.397   4.1477   9.5461   7.3825   32.708   5.0138   30.360   10.243   56.788   4.4145 -26.42747 11.15417 
1 1 1   25   20    4 o   61.287   3.2986   37.267   3.9424   42.164   6.4737   34.380   4.9705   64.333   5.0314   58.242   4.2671 6.090237 6.597202 
1 1 1   25   20    5 o   22.701   5.7842   4.6752   3.3487   4.8978   5.0329   4.4984   4.4857   23.232   8.4076   22.170   7.9459 1.061422 11.56831 
1 1 1   25   20    6 o   61.854   3.2455   39.066   3.9161   38.191   6.2285   39.637   5.0360   61.160   5.0919   62.549   4.0257 -1.388752 6.491062 
1 1 1   25   20    7 o  113.794   2.9985   0.0000   0.0000  ?   ?   130.521   6.8242  ?   ?   113.794   2.9985      ?      ? 
1 1 1   25   20    8 o   55.262   3.2183   31.040   3.5495   32.889   5.2318   29.462   4.8316   56.768   4.6080   53.757   4.4940 3.011780 6.436572 
1 1 1   25   20    9 o   89.577   2.3833   80.438   4.2495   89.393   6.3958   73.359   5.6860   93.990   3.4024   85.164   3.3383 8.826736 4.766588 
1 1 1   25   20   10 o   53.033   3.8296   29.709   3.8664   31.601   4.8823   26.526   6.3319   55.634   4.3879   50.431   6.2777 5.202671 7.659218 
1 1 1   25   20   11 o   40.872   4.3041   17.220   3.4883   15.774   4.5821   19.212   5.3797   38.915   5.8872   42.829   6.2804 -3.913757 8.608298 
1 1 1   25   20   12 o   50.478   3.1492   26.081   3.1726   23.983   4.3468   28.472   4.6411   48.300   4.4998   52.656   4.4070 -4.356361 6.298407 
1 1 1   25   20   13 o   30.318   5.8387   10.674   3.6006   9.3422   5.9001   11.464   4.5450   28.616   9.1441   32.019   7.2628 -3.402159 11.67742 
1 1 1   25   20   14 o   29.417   5.1705   10.147   3.0916   12.423   4.0440   6.9446   4.7957   33.740   6.2268   25.094   8.2560 8.646360 10.34091 
1 1 1   25   20   15 o   33.852   4.8180   13.032   3.1452   14.974   4.1580   10.436   4.8086   37.647   5.5223   30.056   7.8966 7.590479 9.635965 
1 1 1   25   20   16 o   44.020   3.7557   20.973   3.1819   22.981   4.1252   18.024   4.9997   47.058   4.3831   40.982   6.0998 6.075649 7.511320 
1 1 1   25   20   17 o   46.723   3.6127   24.009   3.2217   27.940   4.2425   18.653   4.9517   51.889   4.0881   41.557   5.9577 10.33130 7.225423 
1 1 1   25   20   18 o   26.420   6.2561   7.3699   3.3913   6.3506   3.8434   10.954   7.2067   23.477   7.3646   29.362   10.115 -5.885309 12.51211 
1 1 1   25   20   19 o   20.334   5.5468   3.9709   3.1937   3.6869   4.3561   4.3010   4.6962   19.825   7.6846   20.843   8.0008 -1.017454 11.09352 
1 1 1   25   20   20 o   30.290   5.1762   11.794   3.3933   15.846   4.3869   5.7588   5.3540   37.931   5.7828   22.650   8.5867 15.28090 10.35238 
1 1 1   25   20   21 o   25.855   5.7572   8.0005   4.1154  -0.4776   6.3371   14.184   5.4118   18.020   8.1677   33.691   8.1159 -15.67120 11.51431 
1 1 1   25   20   22 o   27.011   5.7926   9.0609   3.3392   7.4979   4.2501   11.582   5.3975   24.423   7.7565   29.599   8.6054 -5.176493 11.58514 
1 1 1   25   20   23 o   16.799   5.2664   0.7510   3.4259   2.0351   4.0437  -2.5148   6.4489   16.996   7.1065   16.602   7.7743 0.3937759 10.53288 
1 1 1   25   21    0 o   17.643   7.6059   1.1151   4.6129  -1.7768   5.4604   8.3229   8.6206   12.025   8.1134   23.261   12.867 0.000000 0.000000 
1 1 1   25   21    1 f   53.620   3.3025   29.322   3.5246   25.798   4.9393   32.978   5.0309   50.282   4.9116   56.959   4.4163 -6.677017 6.605096 
1 1 1   25   21    2 o   61.538   2.9492   38.655   3.5973   32.814   5.0885   44.492   5.0864   56.794   4.4798   66.283   3.8369 -9.488804 5.898305 
1 1 1   25   21    3 o   47.499   5.0244   24.295   4.0417   22.962   7.7847   24.787   4.7291   45.715   8.8294   49.282   4.7979 -3.567242 10.04883 
1 1 1   25   21    4 o   42.855   6.9796   23.276   4.3777   14.855   12.207   24.519   4.6896   36.715   13.113   48.995   4.7859 -12.27997 13.95917 
1 1 1   25   21    5 o   94.883   2.5110   90.382   4.6265   94.280   7.5715   88.059   5.8445   96.373   3.9282   93.394   3.1290 2.979050 5.022077 
1 1 1   25   21    6 o   64.583   2.7926   42.376   3.6067   41.760   5.1105   42.987   5.0908   64.106   3.9860   65.060   3.9124 -0.9538727 5.585277 
1 1 1   25   21    7 o   72.394   2.5767   53.161   3.7271   50.210   5.2493   56.161   5.2926   70.343   3.7312   74.446   3.5547 -4.102173 5.153444 
1 1 1   25   21    8 o   57.781   2.9955   33.398   3.4267   39.103   5.3208   29.355   4.4794   61.899   4.2980   53.663   4.1736 8.236179 5.990957 
1 1 1   25   21    9 o   23.895   5.4889   5.8551   3.3029   9.0103   4.3492   1.5557   5.0769   28.533   7.5161   19.256   8.0013 9.277866 10.97779 
1 1 1   25   21   10 o   48.830   3.9136   24.779   3.5946   24.662   4.3967   25.014   6.2423   48.993   4.4871   48.667   6.4133 0.3257370 7.827132 
1 1 1   25   21   11 o   25.099   5.2163   7.0292   2.9955   9.8034   4.0171   3.5543   4.4959   29.727   6.8863   20.472   7.8371 9.254391 10.43268 
1 1 1   25   21   12 o   27.314   5.5682   8.4501   3.2163   7.7649   4.5851   9.1139   4.5130   26.276   8.0044   28.352   7.7427 -2.076820 11.13643 
1 1 1   25   21   13 o   24.645   6.4244   5.8326   3.7596   7.3738   7.5523   5.3249   4.3349   26.754   10.182   22.535   7.8370 4.219643 12.84883 
1 1 1   25   21   14 o   44.267   3.5998   20.702   3.1332   21.368   4.1201   19.788   4.8249   45.332   4.5444   43.203   5.5840 2.128445 7.199523 
1 1 1   25   21   15 o   50.161   3.2570   26.369   3.2088   27.005   4.1975   25.475   4.9772   51.104   4.1069   49.219   5.0562 1.884518 6.513947 
1 1 1   25   21   16 o   19.670   5.4492   3.0611   3.0473   1.9769   3.8441   4.8946   4.9991   17.348   7.0524   21.992   8.3091 -4.644650 10.89848 
1 1 1   25   21   17 o   39.470   3.9081   16.540   3.0287   15.667   3.8890   17.885   4.8281   38.385   5.0658   40.555   5.9525 -2.170345 7.816289 
1 1 1   25   21   18 o   25.827   5.8341   7.9790   3.2839   8.0090   3.9661   7.9134   5.8566   26.029   7.3161   25.624   9.0897 0.4046745 11.66824 
1 1 1   25   21   19 o   25.258   5.9540   7.7556   3.4333   7.3321   4.2948   8.5055   5.7148   24.568   7.7966   25.949   9.0009 -1.381155 11.90807 
1 1 1   25   21   20 o   40.549   4.0649   18.191   3.2687   18.119   4.3575   18.283   4.9430   40.720   5.3505   40.378   6.1209 0.3423729 8.129727 
1 1 1   25   21   21 o   26.897   5.4006   8.7313   2.9466   7.6535   3.6708   10.684   4.9409   25.030   7.0395   28.763   8.1921 -3.733490 10.80116 
1 1 1   25   21   22 o   25.376   6.0697   9.0790   3.7548   10.340   4.1600   3.5362   8.7223   28.874   7.2163   21.877   9.7618 6.997084 12.13947 
1 1 1   25   22    0 o  114.467   4.1677  129.616   8.7576  122.457   10.410  146.948   16.198  109.713   4.7638  119.222   6.8401 0.000000 0.000000 
1 1 1   25   22    1 o   40.404   4.3505   16.691   3.4586   18.506   5.5030   15.506   4.4467   42.091   6.5370   38.718   5.7424 3.373257 8.700993 
1 1 1   25   22    2 o   65.743   2.9855   43.816   3.8458   45.110   6.1193   42.971   4.9442   66.427   4.6060   65.060   3.7998 1.367119 5.971079 
1 1 1   25   22    3 o   19.409   4.9516   0.6819   3.2442  -7.7116   4.8610   7.4231   4.3563   12.667   6.1405   26.151   7.7695 -13.48345 9.903099 
1 1 1   25   22    4 o   60.233   3.6291   36.542   3.9895   39.276   7.4399   35.439   4.7264   61.450   6.0536   59.015   4.0045 2.435860 7.258201 
1 1 1   25   22    5 o   40.232   3.9374   16.452   3.1392   19.364   4.8399   14.338   4.1245   43.243   5.5962   37.222   5.5403 6.020531 7.874810 
1 1 1   25   22    6 o   44.565   3.7993   20.679   3.3422   21.494   4.4433   19.618   5.0720   45.717   4.8595   43.412   5.8417 2.305462 7.598670 
1 1 1   25   22    7 o   52.546   3.3118   28.088   3.4308   26.647   4.4445   30.212   5.3969   50.994   4.3578   54.097   4.9882 -3.102730 6.623635 
1 1 1   25   22    8 o   72.390   2.6581   53.693   3.8016   55.111   5.0423   51.824   5.7868   73.624   3.4244   71.156   4.0663 2.468643 5.316119 
1 1 1   25   22    9 o   17.298   5.0058   0.6720   2.9634   3.7978   4.1675  -2.5251   4.2147   20.433   7.6152   14.164   6.4992 6.269844 10.01155 
1 1 1   25   22   10 o   48.102   3.5358   23.178   3.3235   20.099   4.1890   28.408   5.4599   44.040   4.7559   52.165   5.2334 -8.124458 7.071560 
1 1 1   25   22   11 o   33.216   4.7523   12.157   3.0340   11.557   4.0744   12.905   4.5457   32.365   6.5233   34.067   6.9127 -1.701561 9.504624 
1 1 1   25   22   12 o   21.553   5.5032   4.6280   3.0712   5.7562   4.3918   3.5483   4.2963   23.076   7.9006   20.030   7.6631 3.046019 11.00649 
1 1 1   25   22   13 o   29.984   5.1377   9.8680   3.0339   7.7009   3.9154   13.124   4.7995   25.995   7.2571   33.973   7.2744 -7.978510 10.27535 
1 1 1   25   22   14 o   14.295   4.6085  -1.6736   2.8163  -1.6146   3.5362  -1.7759   4.6568   13.291   6.0475   15.299   6.9556 -2.008284 9.217012 
1 1 1   25   22   15 o   50.684   3.5046   27.213   3.5464   25.286   4.9868   29.186   5.0444   48.778   5.1117   52.591   4.7959 -3.812912 7.009296 
1 1 1   25   22   16 o   26.802   5.4663   8.2587   3.0601   6.8416   3.9541   10.375   4.8320   24.226   7.4441   29.379   8.0067 -5.153297 10.93258 
1 1 1   25   22   17 o   24.472   4.9609   7.0378   3.0694   11.604   4.0277   0.7126   4.7405   31.796   6.5577   17.149   7.4457 14.64675 9.921766 
1 1 1   25   22   18 o   18.839   5.3935   2.5962   3.4105   5.1101   4.1984  -2.2814   5.8480   21.293   7.6817   16.386   7.5732 4.907398 10.78708 
1 1 1   25   22   19 o   39.225   4.3043   17.658   3.1827   22.370   4.4914   12.906   4.5106   45.537   4.9316   32.914   7.0560 12.62334 8.608629 
1 1 1   25   22   20 o   18.630   5.5591   2.5726   3.4595   2.7687   4.3092   2.2171   5.8024   18.171   7.4402   19.088   8.2619 -0.9169750 11.11826 
1 1 1   25   22   21 o   25.282   5.8511   7.1439   3.2671   4.7055   3.9197   12.694   5.9132   20.196   7.4089   30.368   9.0580 -10.17209 11.70211 
1 1 1   25   23    0 o   11.089   5.5516  -5.6573   4.4387  -5.0262   5.5122  -6.8213   7.4863   10.284   7.2552   11.893   8.4048 0.000000 0.000000 
1 1 1   25   23    1 o   41.695   4.0015   18.091   3.3335   17.024   4.6665   19.203   4.7634   40.406   5.7745   42.984   5.5410 -2.577477 8.002992 
1 1 1   25   23    2 o   27.909   5.1893   8.0398   3.2349   3.1046   4.3543   14.119   4.8326   19.880   7.6877   35.937   6.9725 -16.05728 10.37866 
1 1 1   25   23    3 o   94.267   2.4093   89.248   4.4962   83.639   5.8823   97.131   6.9730   90.815   3.2386   97.720   3.5679 -6.905396 4.818526 
1 1 1   25   23    4 o   37.008   5.7543   16.333   4.0505   11.706   6.9347   18.729   4.9901   31.763   9.8782   42.254   5.9050 -10.49074 11.50857 
1 1 1   25   23    5 o   31.251   5.1363   10.492   3.1638   7.6229   4.1343   14.547   4.9148   26.155   7.5079   36.347   7.0112 -10.19163 10.27252 
1 1 1   25   23    6 o   69.657   2.7067   49.695   3.7305   50.206   4.9460   49.020   5.6817   70.191   3.5233   69.124   4.1098 1.067108 5.413310 
1 1 1   25   23    7 o   32.096   4.8911   11.422   3.0464   10.609   4.2315   12.296   4.3894   30.846   7.0155   33.346   6.8171 -2.499865 9.782124 
1 1 1   25   23    8 o   55.304   3.0221   31.325   3.3327   29.209   4.5069   33.878   4.9507   53.271   4.2301   57.337   4.3172 -4.065689 6.044197 
1 1 1   25   23    9 o   60.222   2.7720   36.958   3.3219   32.253   4.5046   42.568   4.9184   56.011   4.0212   64.434   3.8166 -8.423481 5.544062 
1 1 1   25   23   10 o   33.742   4.9734   12.576   3.2231   10.952   4.2324   14.817   4.9729   31.166   6.9668   36.318   7.0995 -5.152254 9.946859 
1 1 1   25   23   11 o   25.690   5.5127   7.4303   3.0607   6.4967   4.0563   8.6646   4.6640   24.028   7.5715   27.351   8.0146 -3.323374 11.02549 
1 1 1   25   23   12 o   21.875   5.5396   4.9272   3.0572   4.2995   4.0393   5.7691   4.6776   20.678   7.5273   23.072   8.1296 -2.394627 11.07927 
1 1 1   25   23   13 o   20.233   5.3329   3.7740   2.8838   2.4966   3.7512   5.6197   4.5091   17.855   7.0764   22.612   7.9803 -4.756618 10.66586 
1 1 1   25   23   14 o   24.837   5.2627   7.2728   3.0069   9.8159   4.0343   4.0943   4.5102   29.108   7.0043   20.566   7.8563 8.542940 10.52531 
1 1 1   25   23   15 o   26.558   5.4092   8.3211   2.9951   7.9574   3.9107   8.8371   4.6580   26.021   7.2490   27.095   8.0307 -1.074160 10.81849 
1 1 1   25   23   16 o   17.327   5.2610   0.8510   3.3061   2.7275   4.8728  -0.7497   4.5004   19.135   7.8861   15.519   6.9658 3.616737 10.52207 
1 1 1   25   23   17 o   29.997   6.0467   11.690   4.0069   15.251   5.5186   7.7198   5.8272   35.109   8.0299   24.884   9.0428 10.22522 12.09344 
1 1 1   25   23   18 o   45.661   5.1960   18.629   3.9553   13.927   4.3890   38.956   9.1251   34.587   6.5819   56.736   8.0418 -22.14815 10.39195 
1 1 1   25   23   19 o   39.247   5.2031   22.337   3.7576   29.580   4.6888   9.3326   6.2823   52.440   4.4706   26.054   9.3970 26.38588 10.40623 
1 1 1   25   23   20 o   20.101   5.7216   4.1880   3.4309   4.3883   4.1949   3.7832   5.9625   19.863   7.5799   20.338   8.5728 -0.4755630 11.44322 
1 1 1   25   24    0 o   17.426   7.7848   2.8491   4.5212   2.5710   4.9985   4.1002   10.602   14.887   9.0823   19.965   12.646 0.000000 0.000000 
1 1 1   25   24    1 o   44.062   3.6753   20.244   3.1773   15.494   4.3672   25.586   4.6311   38.389   5.6881   49.735   4.6558 -11.34586 7.350617 
1 1 1   25   24    2 o   46.328   3.4603   22.460   3.1761   25.189   4.4175   19.539   4.5696   49.407   4.4706   43.250   5.2828 6.156433 6.920537 
1 1 1   25   24    3 o   29.087   5.1846   9.5336   3.0160   9.7079   4.1677   9.3420   4.3699   29.423   7.1438   28.751   7.5158 0.6720619 10.36922 
1 1 1   25   24    4 o   53.490   2.9685   29.422   3.1710   29.185   4.3608   29.687   4.6192   53.299   4.0909   53.680   4.3026 -0.3803711 5.936948 
1 1 1   25   24    5 f   45.728   4.4791   23.190   3.6541   20.625   6.3510   24.460   4.4677   42.852   7.6894   48.604   4.5960 -5.751411 8.958241 
1 1 1   25   24    6 o   50.309   3.1063   26.214   3.1195   27.576   4.3668   24.795   4.4577   51.708   4.2226   48.910   4.5571 2.798313 6.212646 
1 1 1   25   24    7 o   38.541   3.9910   15.712   3.0614   15.468   4.1202   16.013   4.5742   38.307   5.3778   38.775   5.8984 -0.4677010 7.982001 
1 1 1   25   24    8 o   23.849   5.3147   5.9171   3.0276   2.7234   4.1337   9.6132   4.4470   18.806   7.4362   28.893   7.5951 -10.08748 10.62930 
1 1 1   25   24    9 o   29.610   5.1722   10.114   3.0778   12.054   4.2865   8.0483   4.4221   32.777   6.7696   26.444   7.8217 6.333187 10.34439 
1 1 1   25   24   10 o   49.692   3.2052   25.775   3.1851   25.223   4.4891   26.334   4.5198   49.141   4.5675   50.244   4.4979 -1.102242 6.410413 
1 1 1   25   24   11 o   47.839   3.4785   24.581   3.2483   26.629   4.2864   21.819   4.9783   50.549   4.2398   45.129   5.5157 5.419735 6.956926 
1 1 1   25   24   12 o   50.164   3.3378   26.382   3.3037   25.627   4.3093   27.459   5.1452   49.492   4.3536   50.837   5.0605 -1.344997 6.675517 
1 1 1   25   24   13 o   20.662   5.1975   3.7764   2.9415   0.4881   4.0009   7.6449   4.3395   15.920   6.8751   25.405   7.7967 -9.485204 10.39502 
1 1 1   25   24   14 o   13.389   4.5075  -3.9279   3.1274  -2.5774   3.7185  -7.1926   5.7813   12.788   5.9594   13.989   6.7643 -1.201703 9.015011 
1 1 1   25   24   15 o   24.684   5.8178   7.0585   3.1576   6.3165   3.7702   8.8016   5.7787   23.065   7.3034   26.302   9.0580 -3.237856 11.63557 
1 1 1   25   24   16 o   30.660   5.4300   12.265   3.3763   13.946   4.0731   8.5733   6.0364   35.501   5.7366   25.820   9.2212 9.681078 10.85998 
1 1 1   25   24   17 o   19.176   5.5573   1.0999   3.2814  -1.6340   3.9065   7.6514   6.0474   13.683   6.2696   24.669   9.1774 -10.98571 11.11454 
1 1 1   25   24   18 o   27.105   6.7825   10.683   4.7170   12.060   5.7181   7.7503   8.3450   29.715   8.9162   24.494   10.223 5.221279 13.56508 
1 1 1   25   24   19 o   33.881   6.2566   15.645   4.2944   16.441   5.9969   14.807   6.1526   35.089   8.6003   32.673   9.0892 2.416721 12.51317 
1 1 1   25   25    0 o   14.181   6.4403   1.3770   3.8822   2.0609   4.6951  -0.1012   6.9027   13.990   8.6678   14.371   9.5279 0.000000 0.000000 
1 1 1   25   25    1 o   34.835   4.4453   13.233   3.0163   13.537   4.1105   12.878   4.4399   35.696   5.7575   33.973   6.7744 1.722946 8.890531 
1 1 1   25   25    2 o   30.097   4.8450   10.248   2.8564   11.428   3.9763   8.9892   4.1059   32.108   6.4190   28.085   7.2590 4.022867 9.689992 
1 1 1   25   25    3 o   38.712   3.7443   15.796   2.8980   15.828   4.0519   15.763   4.1466   38.778   5.2245   38.646   5.3649 0.1319275 7.488518 
1 1 1   25   25    4 o   32.912   4.5729   11.780   2.9458   9.3589   3.9871   14.691   4.3713   28.726   6.9952   37.097   5.8917 -8.371023 9.145772 
1 1 1   25   25    5 o   41.474   4.9772   20.652   3.6051   14.924   6.2103   23.564   4.4276   35.404   8.7981   47.544   4.6563 -12.13984 9.954327 
1 1 1   25   25    6 o   37.087   4.2248   14.900   3.0371   12.600   4.2179   17.377   4.3768   33.654   6.4985   40.521   5.4007 -6.866795 8.449681 
1 1 1   25   25    7 o   34.591   4.4093   13.133   2.9802   13.716   4.1564   12.517   4.2754   35.779   5.8084   33.403   6.6354 2.375755 8.818526 
1 1 1   25   25    8 o   51.353   3.0557   27.423   3.1164   23.310   4.2928   32.006   4.5314   47.178   4.5496   55.527   4.0804 -8.349174 6.111308 
1 1 1   25   25    9 o   20.691   5.4921   4.2595   3.0697   4.3472   4.0926   4.1466   4.6414   20.610   7.5696   20.771   7.9596 -0.1615028 10.98424 
1 1 1   25   25   10 o   46.764   3.0577   22.795   2.8549   24.455   4.1814   21.346   3.9074   48.353   4.3238   45.175   4.3247 3.178646 6.115410 
1 1 1   25   25   11 o   41.743   4.8988   20.146   3.5472   20.763   4.2272   18.678   6.5215   44.299   4.7712   39.187   8.5573 5.112568 9.797549 
1 1 1   25   25   12 o   21.198   5.7195   4.6642   3.3164   5.5714   3.9133   2.3519   6.2476   22.097   7.4578   20.298   8.6737 1.799604 11.43906 
1 1 1   25   25   13 o   21.474   5.8201   4.7193   3.2286   4.5236   3.7676   5.2606   6.2644   20.325   7.2824   22.623   9.0809 -2.298120 11.64025 
1 1 1   25   25   14 o   25.056   5.9424   6.3926   3.1865   4.4447   3.6886   12.121   6.3259   20.061   7.2039   30.050   9.4525 -9.988951 11.88475 
1 1 1   25   25   15 o   21.165   5.8330   3.8930   3.2228   2.5144   3.7627   7.6902   6.2447   17.498   7.0319   24.831   9.3084 -7.332819 11.66597 
1 1 1   25   25   16 o   35.962   5.4900   17.336   4.4088   27.887   6.0768   5.6089   6.4063   49.519   6.1358   22.404   9.1055 27.11496 10.97991 
1 1 1   25   25   17 o   17.572   5.5895   0.2752   4.1168   0.5125   5.6471   0.0059   6.0144   17.542   7.8402   17.601   7.9686 -0.5900002E-01 11.17892 
1 1 1   25   25   18 o   26.437   6.6939   10.543   4.6635   12.079   5.6746   7.3474   8.1851   29.278   8.9019   23.595   9.9996 5.683046 13.38789 
1 1 1   25   26    0 o   49.624   5.0144   26.250   4.1623   25.220   4.8686   29.046   8.0236   48.801   5.0869   50.446   8.6430 0.000000 0.000000 
1 1 1   25   26    1 o   24.000   5.4126   6.5567   2.9252   6.6779   4.0023   6.4177   4.2859   24.183   7.5012   23.818   7.8048 0.3650608 10.82512 
1 1 1   25   26    2 o   41.614   3.5940   18.517   2.8944   24.071   4.1469   13.242   4.0417   48.092   4.3114   35.137   5.7514 12.95533 7.187974 
1 1 1   25   26    3 o   16.918   5.0018   1.2187   2.8637   2.3840   4.0298   0.0299   4.0703   18.119   7.2789   15.718   6.8622 2.400075 10.00361 
1 1 1   25   26    4 o   21.378   4.8303   3.8334   2.8809  -1.6911   4.0620   9.4245   4.0865   14.234   6.4780   28.522   7.1667 -14.28820 9.660581 
1 1 1   25   26    5 o   27.432   4.6456   8.0944   2.6023   4.6835   3.3842   13.029   4.0705   20.693   6.9354   34.172   6.1830 -13.47819 9.291297 
1 1 1   25   26    6 o   26.447   4.7699   8.1491   2.6797   4.6758   3.8459   11.427   3.7359   20.891   7.3704   32.004   6.0569 -11.11268 9.539895 
1 1 1   25   26    7 o   19.950   5.5969   3.4233   3.3841   5.0960   3.9181  -1.4892   6.7145   21.534   7.4545   18.366   8.3505 3.167656 11.19373 
1 1 1   25   26    8 o   30.768   5.7927   11.000   3.3446   10.454   3.9114   12.484   6.4505   30.207   6.6537   31.329   9.4841 -1.121876 11.58534 
1 1 1   25   26    9 o   25.296   5.5777   8.1627   3.3311   10.071   3.8980   2.9967   6.4144   29.531   6.7450   21.061   8.8852 8.469929 11.15536 
1 1 1   25   26   10 o   31.806   5.7393   11.661   3.3590   10.715   3.9263   14.244   6.4873   30.439   6.6338   33.172   9.3675 -2.733952 11.47852 
1 1 1   25   26   11 o   18.702   5.2254   2.9160   3.1270   5.1342   3.6749  -2.9030   5.9521   21.192   7.2271   16.211   7.5490 4.980539 10.45081 
1 1 1   25   26   12 o   20.621   5.6966   1.4126   3.2421  -1.5614   3.7459   10.291   6.4725   13.479   6.1607   27.764   9.5839 -14.28519 11.39325 
1 1 1   25   26   13 o   24.332   6.2526   7.1938   3.8602   6.7007   4.9132   7.9893   6.2399   23.505   8.3267   25.160   9.3299 -1.654896 12.50526 
1 1 1   25   26   14 o   17.696   5.4790  -0.2335   3.5095  -2.6368   4.2513   4.9083   6.2184   13.555   6.3383   21.837   8.9388 -8.281863 10.95792 
1 1 1   25   26   15 o   27.030   6.3162   8.9759   4.1160   4.8567   5.2762   15.380   6.5787   20.983   8.3683   33.077   9.4631 -12.09405 12.63242 
1 1 1   25   26   16 o   21.016   5.9807   2.5571   4.1951  -2.7906   5.4450   10.368   6.5805   15.145   7.1014   26.886   9.6252 -11.74099 11.96139 
1 1 1   25   27    0 o   30.415   7.8218   12.981   4.0231   12.470   4.6333   14.549   8.1105   31.397   8.5501   29.433   13.100 0.000000 0.000000 
1 1 1   25   27    1 o   35.737   4.1978   13.998   2.9288   12.718   4.0421   15.413   4.2495   33.669   6.2369   37.805   5.6203 -4.136063 8.395629 
1 1 1   25   27    2 o   47.743   3.1251   23.901   2.9834   24.568   4.2417   23.248   4.1970   48.422   4.3799   47.064   4.4587 1.357952 6.250108 
1 1 1   25   27    3 o   37.392   5.0515   15.908   3.4421   15.791   4.1690   16.159   6.1010   38.339   5.4371   36.445   8.5153 1.893967 10.10306 
1 1 1   25   27    4 o   26.250   5.8867   7.9430   3.3012   7.2129   4.0052   9.4901   5.8302   24.796   7.4667   27.703   9.1030 -2.907310 11.77347 
1 1 1   25   27    5 o   27.667   5.8264   9.1546   3.3531   8.8479   4.1392   9.7403   5.7191   27.349   7.3914   27.986   9.0087 -0.6373081 11.65289 
1 1 1   25   27    6 o   28.918   6.7567   10.749   4.5447   11.165   6.0966   10.229   6.8181   29.586   9.2744   28.250   9.8283 1.336329 13.51331 
1 1 1   25   27    7 o   16.309   5.2634  -0.8540   3.2387  -0.8735   3.6886  -0.7885   6.7671   14.026   6.3010   18.591   8.4327 -4.564271 10.52673 
1 1 1   25   27    8 o   25.042   6.1665   6.3564   3.3472   4.7396   3.8269   11.620   6.9048   20.666   7.3460   29.417   9.9064 -8.751194 12.33292 
1 1 1   25   27    9 o   28.601   5.9527   9.5619   3.2145   8.8161   3.6476   12.154   6.8008   27.323   6.7140   29.878   9.8315 -2.554726 11.90532 
1 1 1   25   27   10 o   21.504   5.8807   5.0574   3.5219   5.8747   4.1457   2.9380   6.6763   22.286   7.6724   20.723   8.9144 1.562639 11.76147 
1 1 1   25   27   11 o   19.293   6.0306   1.5646   3.7741   1.3890   4.1949   2.3104   8.6455   16.796   7.1401   21.789   9.7207 -4.992825 12.06121 
1 1 1   25   27   12 o   17.705   5.6059  -0.2741   3.8271  -1.9280   4.6520   3.1894   6.7318   14.684   6.7745   20.725   8.9337 -6.040613 11.21183 
1 1 1   25   27   13 o   20.963   6.1001   4.4858   4.2003   6.0129   5.4111   2.1710   6.6624   22.263   8.5782   19.662   8.6753 2.600901 12.20025 
1 1 1   25   27   14 o   23.749   6.0542   6.8924   3.4346   6.1714   4.0740   8.6640   6.3860   22.315   7.6094   25.184   9.4186 -2.869442 12.10843 
1 1 1   25   27   15 o   24.792   6.0542   6.4602   4.1817   0.0244   5.4130   15.986   6.5856   16.601   7.5346   32.983   9.4784 -16.38166 12.10834 
1 1 1   25   28    0 o   20.338   8.7954   6.8357   6.3689   7.7822   11.018   6.3607   7.8050   21.255   13.225   19.420   11.599 0.000000 0.000000 
1 1 1   25   28    1 o   38.290   5.8290   18.149   4.4813   11.866   6.3065   24.558   6.3692   30.106   9.4316   46.474   6.8524 -16.36805 11.65809 
1 1 1   25   28    2 o   16.684   5.4174  -2.1206   4.1039  -0.2205   6.2037  -3.5991   5.4723   18.210   8.1761   15.158   7.1096 3.051609 10.83490 
1 1 1   25   28    3 o   26.719   5.3895   9.1316   3.0191   10.235   3.5882   6.4568   5.5870   29.881   6.2106   23.557   8.8098 6.323494 10.77890 
1 1 1   25   28    4 o   22.850   6.1501   5.0940   3.3901   4.0681   3.8591   8.5620   7.0951   19.692   7.3303   26.008   9.8774 -6.315260 12.30024 
1 1 1   25   28    5 o   28.410   6.1248   9.5003   3.3704   8.6830   3.8338   12.281   7.0715   26.936   7.0389   29.884   10.025 -2.948015 12.24965 
1 1 1   25   28    6 o   22.721   6.7533   4.7374   5.3434   0.9841   8.5088   7.1815   6.8661   20.978   9.4886   24.465   9.6122 -3.487528 13.50665 
1 1 1   25   28    7 o   34.177   5.9585   14.247   3.7213   13.545   4.3525   16.156   7.1747   34.078   6.6225   34.276   9.9074 -0.1986847 11.91695 
1 1 1   25   28    8 o   25.205   6.1457   7.9101   3.5709   8.0098   4.1796   7.6406   6.8713   25.545   7.6145   24.865   9.6487 0.6790848 12.29139 
1 1 1   25   28    9 f   21.098   5.9845   2.8465   3.5733   0.4016   4.1976   9.2804   6.8094   15.825   6.9381   26.372   9.7530 -10.54753 11.96906 
1 1 1   25   28   10 o   23.720   6.0454   7.2794   3.6608   8.1224   4.3698   5.2949   6.7043   25.254   7.8389   22.187   9.2055 3.067144 12.09089 
1 1 1   25   28   11 o   24.149   6.8415   7.3389   4.6576   7.3282   5.3357   7.3730   9.5472   23.802   8.6526   24.495   10.600 -0.6923389 13.68297 
1 1 1   25   28   12 o   27.120   6.4585   9.0907   4.1909   5.3229   5.2685   15.583   6.9156   21.418   8.4184   32.822   9.7969 -11.40418 12.91700 
1 1 1   25   28   13 o   19.604   5.9249   1.8491   4.1935  -2.2138   5.3670   8.2171   6.7191   15.156   7.0964   24.052   9.4901 -8.895337 11.84987 
1 1 1   25   29    0 o   18.806   8.0793   5.2351   6.2246  -3.8457   11.235   9.2567   7.4769   15.429   10.733   22.184   12.080 0.000000 0.000000 
1 1 1   25   29    1 o   26.784   6.6277   9.5294   4.6800   12.476   6.0292   5.0632   7.4231   30.710   9.1437   22.858   9.5967 7.851780 13.25533 
1 1 1   25   29    2 f   32.313   7.0199   13.451   5.4371   22.942   8.3103   6.3489   7.1893   40.841   10.195   23.785   9.6530 17.05542 14.03978 
1 1 1   25   29    3 f   21.950   6.8681   1.7589   6.3915   7.0930   8.1003  -7.0405   10.404   24.724   10.175   19.175   9.2277 5.548954 13.73614 
1 1 1   25   29    4 o   38.325   7.1755   19.913   5.5381   23.853   8.6264   17.151   7.2233   41.299   10.434   35.351   9.8530 5.948444 14.35098 
1 1 1   25   29    5 o   26.825   7.3221   9.2962   5.5349   13.447   8.6878   6.4607   7.1807   29.952   11.026   23.699   9.6373 6.253403 14.64413 
1 1 1   25   29    6 o   36.220   7.2043   19.525   5.6310   15.295   8.7576   22.506   7.3523   31.286   11.114   41.153   9.1703 -9.867628 14.40852 
1 1 1   25   29    7 o   39.562   8.2924   21.893   6.3571   35.381   12.572   17.260   7.3685   44.684   13.179   34.439   10.068 10.24522 16.58485 
1 1 1   25   29    8 o   19.634   6.5015  -0.8660   6.1041  -6.3550   11.913   1.0881   7.1081   19.943   9.6545   19.325   8.7104 0.6178532 13.00307 
1 1 1   25   29    9 o   16.619   5.3187   0.1587   3.0896  -0.1016   3.4502   1.2122   6.9410   13.996   6.2004   19.242   8.6436 -5.245188 10.63750 
1 1 1   25   29   10 o   16.923   5.5162  -1.0254   4.0911  -2.1652   5.0645   1.1153   6.9405   14.894   6.9465   18.951   8.5709 -4.056261 11.03237 
1 1 1   25   30    0 o   25.592   14.664   15.136   11.702   15.136   11.702  ?   ?    25.592   14.664  ?   ?  0.000000 0.000000 
1 1 1   25   30    1 o   19.064   6.5680  -8.4097   8.1071  -7.3666   11.523  -9.4321   11.408   19.393   9.4175   18.735   9.1578 0.6573925 13.13597 
1 1 1   25   30    2 o   28.010   8.3650   12.718   8.2708   7.8078   12.092   17.035   11.338   25.271   11.377   30.749   12.266 -5.477629 16.72998 
1 1 1   25   30    3 o   41.290   9.1898   30.427   8.4534   33.425   12.431   27.849   11.529   43.084   13.191   39.495   12.799 3.588684 18.37954 
1 1 1   25   30    4 o   22.377   7.1674   1.3115   5.6613   12.764   12.099  -1.8990   6.4058   27.841   11.988   16.914   7.8588 10.92695 14.33471 
1 1 1   25   30    5 o   24.682   7.5194   7.5620   6.2993   8.6327   12.163   7.1695   7.3639   25.574   11.466   23.789   9.7308 1.785257 15.03871 
1 1 1   25   30    6 o   25.638   7.7144   9.0304   6.3305   12.322   12.578   7.9136   7.3260   27.075   11.936   24.201   9.7762 2.873703 15.42883 
1 1 1   25   30    7 o   16.889   5.9336 -10.1010   6.1468  -3.4678   11.913 -12.5076   7.1757   20.209   9.7609   13.570   6.7495 6.638401 11.86720 
1 1 1   26    0    0 o   40.131   9.8571   23.012   7.7434   27.925   9.7070   14.413   12.840   49.230   11.342   31.031   16.125 0.000000 0.000000 
1 1 1   26    0    1 o  176.659   4.0677  310.121   13.457  327.212   23.794  302.083   16.317  179.974   6.6301  173.344   4.7144 0.000000 0.000000 
1 1 1   26    0    2 o  121.648   3.1936  149.012   7.7463  148.613   10.894  149.419   11.017  121.487   4.4971  121.809   4.5358 0.000000 0.000000 
1 1 1   26    0    3 o   32.857   8.5639   14.909   5.4602   18.451   7.5594   11.046   7.8953   38.597   11.289   27.118   12.881 0.000000 0.000000 
1 1 1   26    0    4 o   64.964   4.5705   42.758   5.4828   63.725   8.3694   26.996   7.2567   79.138   5.3372   50.790   7.4211 0.000000 0.000000 
1 1 1   26    0    5 o   84.232   5.2302   75.423   7.5505   78.113   8.8611   68.295   14.426   87.787   5.0825   80.676   9.1427 0.000000 0.000000 
1 1 1   26    0    6 f  237.760   4.9811  568.211   21.994  563.879   26.577  577.626   39.180  236.736   5.6204  238.783   8.2254 0.000000 0.000000 
1 1 1   26    0    7 o  255.083   4.2190  655.047   21.497  659.873   30.536  650.304   30.269  256.014   5.9709  254.151   5.9622 0.000000 0.000000 
1 1 1   26    0    8 o   94.882   3.4781   91.174   6.5547   87.072   9.3290   95.173   9.2117   92.723   5.0623   97.041   4.7708 0.000000 0.000000 
1 1 1   26    0    9 o  125.614   3.7508  161.004   8.9232  153.855   14.983  164.933   11.108  123.218   6.1117  128.010   4.3498 0.000000 0.000000 
1 1 1   26    0   10 f   38.198   9.0291   19.332   6.0547   18.122   10.116   20.007   7.5578   35.556   14.522   40.840   10.734 0.000000 0.000000 
1 1 1   26    0   11 f  107.455   4.2827  112.262   8.2377  106.173   9.6218  128.979   15.942  102.517   4.7142  112.393   7.1515 0.000000 0.000000 
1 1 1   26    0   12 o   50.815   9.1419   34.429   7.0289   37.790   8.1840   24.977   13.723   60.041   6.9751   41.589   16.901 0.000000 0.000000 
1 1 1   26    0   13 o   23.329   8.5138   8.0967   4.9518   9.1112   7.8958   7.4391   6.3574   24.481   12.662   22.177   11.385 0.000000 0.000000 
1 1 1   26    0   14 o   45.198   6.4773   23.072   5.0546   21.911   7.9633   23.855   6.5413   42.945   10.729   47.452   7.2600 0.000000 0.000000 
1 1 1   26    0   15 o   70.236   5.4466   51.473   6.3442   50.300   13.007   51.839   7.2674   69.240   9.5961   71.232   5.1553 0.000000 0.000000 
1 1 1   26    0   16 o  121.227   3.1082  147.978   7.4673  150.785   11.250  145.767   9.9840  122.202   4.6173  120.253   4.1622 0.000000 0.000000 
1 1 1   26    0   17 o  159.031   3.1731  254.833   10.059  258.014   14.682  252.018   13.809  159.935   4.5982  158.126   4.3738 0.000000 0.000000 
1 1 1   26    0   18 o   48.724   5.6847   26.245   4.8684   25.223   7.9178   26.866   6.1732   47.101   9.4702   50.347   6.2910 0.000000 0.000000 
1 1 1   26    0   19 o   21.095   7.6644   4.9215   4.3664   11.843   7.2702   1.0161   5.4610   28.068   12.403   14.123   9.0074 0.000000 0.000000 
1 1 1   26    0   20 o   74.875   3.5207   57.724   5.1368   55.802   7.9379   59.109   6.7379   73.604   5.4520   76.146   4.4561 0.000000 0.000000 
1 1 1   26    0   21 f   72.447   3.6626   56.409   4.9668   44.799   7.8549   64.144   6.4111   65.463   6.0982   79.430   4.0582 0.000000 0.000000 
1 1 1   26    0   22 o   31.598   7.5928   13.134   4.1143   14.831   7.1501   12.294   5.0305   32.241   11.977   30.956   9.3358 0.000000 0.000000 
1 1 1   26    0   23 o   92.083   3.7272   0.0000   0.0000  ?   ?    86.151   6.8398  ?   ?    92.083   3.7272 0.000000 0.000000 
1 1 1   26    0   24 o   22.128   7.5677   8.4240   4.3115  -1.8423   11.747   10.022   4.6349   17.365   11.780   26.891   9.5030 0.000000 0.000000 
1 1 1   26    0   25 o   72.707   4.6065   51.372   5.0120   64.841   12.438   48.761   5.4764   76.523   8.2980   68.891   4.0029 0.000000 0.000000 
1 1 1   26    0   26 o   15.862   7.4954  -0.5834   6.5184  -7.2003   10.692   3.3310   8.2235   14.303   10.094   17.421   11.083 0.000000 0.000000 
1 1 1   26    0   27 o   61.773   9.6090   44.705   11.216   44.705   11.216  ?   ?    61.773   9.6090  ?   ?  0.000000 0.000000 
1 1 1   26    0   28 f   31.017   15.119   19.069   10.948   19.069   10.948  ?   ?    31.017   15.119  ?   ?  0.000000 0.000000 
1 1 1   26    0   29 o   15.035   10.563  -4.4104   11.453  -4.4104   11.453  ?   ?    15.035   10.563  ?   ?  0.000000 0.000000 
1 1 1   26    1    0 f   96.238   3.4145   94.359   6.4734  100.638   8.7728   86.854   9.5915   99.893   4.4096   92.584   5.2146 0.000000 0.000000 
1 1 1   26    1    1 o  136.156   2.2081  185.858   6.0125  188.719   8.5720  183.088   8.4355  137.187   3.1242  135.125   3.1214 2.061890 4.416296 
1 1 1   26    1    2 o  138.824   2.2527  192.480   6.2419  208.022   9.1701  179.063   8.5203  144.025   3.1835  133.624   3.1882 10.40094 4.505471 
1 1 1   26    1    3 o   68.798   3.6092   47.879   4.7649   48.405   5.9712   46.957   7.9061   69.393   4.3024   68.204   5.7960 1.189598 7.218343 
1 1 1   26    1    4 o  100.232   2.9204  101.315   5.4839  102.014   6.6882   99.881   9.5797  100.846   3.3160   99.618   4.8082 1.228363 5.840789 
1 1 1   26    1    5 o  104.594   2.8460  105.001   5.4501   98.373   6.4213  122.075   10.307   99.037   3.2418  110.150   4.6787 -11.11246 5.692053 
1 1 1   26    1    6 o   49.472   4.3908   24.193   4.2789   27.915   6.8086   21.764   5.5011   52.523   6.4815   46.422   5.9251 6.101639 8.781609 
1 1 1   26    1    7 o  109.876   2.6029  119.197   5.6530  108.900   7.3446  134.163   8.8546  104.168   3.5254  115.583   3.8304 -11.41566 5.205770 
1 1 1   26    1    8 o  168.708   2.7075  285.454   9.1225  278.174   12.510  293.721   13.331  166.428   3.7584  170.988   3.8983 -4.559982 5.415012 
1 1 1   26    1    9 o   55.159   3.7233   30.759   4.0943   29.854   5.9822   31.557   5.6157   54.371   5.5012   55.946   5.0188 -1.575081 7.446596 
1 1 1   26    1   10 o   39.200   4.8234   16.137   3.6338   12.869   5.2279   19.192   5.0545   34.848   7.7064   43.553   5.8027 -8.704838 9.646754 
1 1 1   26    1   11 o   85.779   2.6682   72.796   4.5130   67.529   5.8298   80.672   7.1293   81.992   3.5551   89.566   3.9799 -7.573906 5.336495 
1 1 1   26    1   12 o   66.002   2.8994   43.824   3.8270   43.700   5.3720   43.952   5.4533   65.910   4.0753   66.095   4.1253 -0.1850204 5.798794 
1 1 1   26    1   13 o  108.171   2.2528  117.448   4.8730  115.527   6.8185  119.453   6.9667  107.269   3.1782  109.074   3.1936 -1.805016 4.505573 
1 1 1   26    1   14 o   68.988   3.0215   47.551   4.1350   51.233   6.3470   44.836   5.4504   71.263   4.4532   66.712   4.0850 4.551033 6.043015 
1 1 1   26    1   15 o  129.143   2.6060  167.949   6.7244  164.563   9.6649  171.125   9.3617  127.860   3.7795  130.426   3.5889 -2.566406 5.211986 
1 1 1   26    1   16 o  131.817   2.4514  174.759   6.3516  175.248   9.9516  174.422   8.2506  131.898   3.7725  131.736   3.1315 0.1615906 4.902838 
1 1 1   26    1   17 o  100.270   2.2555  101.160   4.5211  105.211   6.4151   97.163   6.3726  102.274   3.1362   98.265   3.2425 4.009216 4.511099 
1 1 1   26    1   18 o  100.852   2.8750  102.968   5.3486  103.015   6.4293  102.863   9.6384  101.123   3.1789  100.581   4.7914 0.5424423 5.750051 
1 1 1   26    1   19 o  124.379   2.3877  157.339   5.8609  146.812   8.8679  165.503   7.8098  120.555   3.6779  128.202   3.0459 -7.647095 4.775422 
1 1 1   26    1   20 f  127.560   2.2569  163.597   5.6994  169.003   8.7642  159.636   7.5025  129.301   3.3891  125.820   2.9815 3.481651 4.513854 
1 1 1   26    1   21 o   96.160   2.0948   93.202   4.0252   89.559   5.5557   97.227   5.8401   94.190   2.9492   98.130   2.9757 -3.940704 4.189559 
1 1 1   26    1   22 o   70.059   2.4455   49.989   3.4099   44.058   4.7906   56.079   4.8548   65.777   3.6416   74.341   3.2652 -8.564484 4.891052 
1 1 1   26    1   23 o   36.653   4.3376   14.600   3.0551   11.726   4.3455   17.408   4.2960   32.485   6.8969   40.820   5.2622 -8.334599 8.675116 
1 1 1   26    1   24 o   68.203   2.6662   47.777   3.6333   45.038   5.0937   50.613   5.1840   66.175   3.8486   70.230   3.6908 -4.054359 5.332332 
1 1 1   26    1   25 o   50.142   3.1946   26.195   3.1904   23.102   4.3960   29.638   4.6376   46.943   4.6823   53.341   4.3471 -6.397854 6.389158 
1 1 1   26    1   26 o   56.872   4.5687   36.075   5.0621   44.722   7.1703   27.484   7.1476   64.441   5.5634   49.304   7.2485 15.13729 9.137416 
1 1 1   26    1   27 o   32.171   7.9095   13.842   5.7341   12.403   6.6925   17.815   11.120   30.576   9.7355   33.767   12.468 -3.191490 15.81897 
1 1 1   26    1   28 o   33.964   8.9267   19.412   8.2117   16.383   11.888   22.177   11.357   31.537   12.566   36.392   12.682 -4.854464 17.85347 
1 1 1   26    1   29 o   28.547   8.5100   13.924   8.3096   14.618   11.868   13.256   11.638   28.940   12.142   28.153   11.927 0.7867336 17.01997 
1 1 1   26    1   30 o   30.389   12.408   0.0000   0.0000  ?   ?    19.312   11.952  ?   ?    30.389   12.408      ?      ? 
1 1 1   26    2    0 f  100.004   3.8864  101.446   7.6265  100.587   11.715  102.077   10.047   99.526   5.9291  100.482   5.0262 0.000000 0.000000 
1 1 1   26    2    1 o   75.387   2.9154   55.892   4.3323   50.385   5.5803   64.247   6.8734   70.828   3.9394   79.947   4.2988 -9.119064 5.830777 
1 1 1   26    2    2 o  162.643   2.4915  262.586   7.9511  251.456   10.198  279.836   12.697  158.343   3.2204  166.944   3.8027 -8.601044 4.983070 
1 1 1   26    2    3 o  129.362   2.3993  162.889   6.0258  148.630   7.5273  188.329   10.055  121.751   3.0913  136.974   3.6703 -15.22310 4.798640 
1 1 1   26    2    4 o  129.170   2.5565  167.499   6.6004  168.697   9.1965  166.227   9.4787  129.655   3.5465  128.684   3.6829 0.9705200 5.112916 
1 1 1   26    2    5 o  191.849   2.6429  369.112   10.036  372.245   15.362  366.780   13.257  192.506   3.9899  191.192   3.4669 1.314026 5.285722 
1 1 1   26    2    6 o   89.572   2.6279   77.491   4.6174   62.921   5.9086  100.346   7.4004   79.166   3.7318   99.978   3.7010 -20.81206 5.255828 
1 1 1   26    2    7 o  159.762   2.9519  255.296   9.1144  261.351   15.037  251.780   11.459  161.152   4.6655  158.373   3.6178 2.778671 5.903869 
1 1 1   26    2    8 o  121.790   2.4208  143.768   5.7354  128.559   7.1758  170.667   9.5433  113.209   3.1693  130.371   3.6600 -17.16221 4.841506 
1 1 1   26    2    9 o  234.847   3.0363  550.498   14.002  532.747   18.026  577.500   22.233  230.232   3.9148  239.462   4.6423 -9.230682 6.072653 
1 1 1   26    2   10 o  172.253   2.3368  297.621   8.0461  290.969   11.162  304.817   11.609  170.257   3.2780  174.250   3.3312 -3.993561 4.673521 
1 1 1   26    2   11 o  156.180   2.2560  244.801   7.0461  249.374   9.9888  240.272   9.9408  157.636   3.1683  154.725   3.2124 2.911255 4.511961 
1 1 1   26    2   12 o  152.497   2.3943  233.297   7.2218  232.046   9.5199  234.992   11.084  152.062   3.1303  152.932   3.6238 -0.8704071 4.788590 
1 1 1   26    2   13 o  103.152   2.2518  106.357   4.6348  116.272   6.8102   97.803   6.3257  107.612   3.1643   98.691   3.2048 8.921165 4.503697 
1 1 1   26    2   14 o  136.673   2.3657  188.576   6.4288  178.331   9.4588  197.370   8.7642  133.164   3.5516  140.181   3.1260 -7.017075 4.731334 
1 1 1   26    2   15 o   95.328   2.5281   92.019   4.7658   96.033   6.3676   86.908   7.1860   97.755   3.2569   92.900   3.8676 4.854233 5.056252 
1 1 1   26    2   16 o  100.191   2.2656  100.887   4.5388   97.883   6.3612  104.003   6.4780   98.669   3.2235  101.713   3.1844 -3.044075 4.531193 
1 1 1   26    2   17 o  100.466   2.3950  100.684   4.7590   95.626   6.2180  107.839   7.3944   97.487   3.1891  103.444   3.5741 -5.957062 4.790073 
1 1 1   26    2   18 o  103.688   2.7863  109.484   5.3557  110.785   6.4829  106.688   9.5049  104.888   3.0904  102.487   4.6371 2.401649 5.572562 
1 1 1   26    2   19 o   69.220   3.0780   49.428   4.1296   44.906   6.5363   52.433   5.3276   66.404   4.9217   72.037   3.6978 -5.633644 6.156012 
1 1 1   26    2   20 o  136.673   2.8472  187.051   7.5349  200.199   12.488  179.523   9.4489  140.163   4.4547  133.184   3.5473 6.978592 5.694499 
1 1 1   26    2   21 o   81.868   2.2465   67.618   3.6731   70.587   5.3730   65.014   5.0328   83.540   3.2158   80.196   3.1378 3.343987 4.493049 
1 1 1   26    2   22 o   70.405   2.3599   50.014   3.3007   42.491   4.4909   58.852   4.8675   64.640   3.4738   76.171   3.1951 -11.53141 4.719742 
1 1 1   26    2   23 o   34.015   4.7000   12.693   3.1171   15.895   4.4551   9.6217   4.3628   38.845   5.7345   29.186   7.4482 9.658968 9.400004 
1 1 1   26    2   24 o   63.872   2.8613   41.631   3.6170   39.106   4.7297   45.187   5.6135   61.665   3.8350   66.079   4.2476 -4.413998 5.722664 
1 1 1   26    2   25 f   38.781   4.2262   16.565   3.1395   19.779   4.4258   13.310   4.4542   43.223   5.1197   34.339   6.7255 8.884357 8.452405 
1 1 1   26    2   26 o   27.470   7.6115   8.4783   5.5523   7.8228   6.4282   10.404   11.018   25.819   9.4863   29.122   11.906 -3.303560 15.22304 
1 1 1   26    2   27 o   27.352   7.4355   9.7552   5.6580   10.819   6.6730   7.0341   10.673   28.657   9.7387   26.047   11.238 2.610474 14.87095 
1 1 1   26    2   28 o   25.602   8.0018   6.6665   8.0774   7.5073   11.344   5.8018   11.504   26.027   11.408   25.178   11.223 0.8482628 16.00364 
1 1 1   26    2   29 o   17.547   8.6840   0.0000   0.0000  ?   ?  -14.0362   11.331  ?   ?    17.547   8.6840      ?      ? 
1 1 1   26    2   30 o   20.172   9.6919   0.0000   0.0000  ?   ?   -2.0303   11.363  ?   ?    20.172   9.6919      ?      ? 
1 1 1   26    3    0 o  253.990   5.1059  651.508   24.617  650.972   41.840  651.792   30.444  253.528   8.2709  254.452   5.9896 0.000000 0.000000 
1 1 1   26    3    1 o  122.845   2.5463  151.437   6.2555  148.990   8.7902  153.948   8.9041  121.839   3.6073  123.851   3.5947 -2.012085 5.092581 
1 1 1   26    3    2 o  125.659   2.5546  158.403   6.4164  166.119   9.1763  151.021   8.9753  128.657   3.5662  122.660   3.6586 5.997208 5.109107 
1 1 1   26    3    3 o  146.727   2.5741  216.069   7.5531  214.869   10.597  217.309   10.769  146.315   3.6212  147.138   3.6593 -0.8228760 5.148226 
1 1 1   26    3    4 o  171.907   2.5170  296.975   8.5999  292.805   12.852  300.356   11.572  170.777   3.7629  173.037   3.3439 -2.260056 5.033988 
1 1 1   26    3    5 o  124.467   2.3605  154.857   5.8290  159.641   8.8788  151.234   7.7275  126.129   3.5197  122.806   3.1462 3.323311 4.720935 
1 1 1   26    3    6 o  180.947   2.5624  328.770   9.1977  327.710   13.910  329.594   12.261  180.644   3.8501  181.250   3.3822 -0.6060638 5.124700 
1 1 1   26    3    7 o   72.233   3.3203   53.254   4.5943   49.846   7.5552   55.253   5.7872   70.301   5.3735   74.165   3.9016 -3.864090 6.640537 
1 1 1   26    3    8 o   40.505   5.5772   18.375   4.2304   12.221   6.7545   22.347   5.4266   33.983   9.5463   47.028   5.7696 -13.04480 11.15436 
1 1 1   26    3    9 o  120.522   2.2465  145.774   5.4141  148.345   7.6365  143.176   7.6771  121.595   3.1401  119.448   3.2136 2.146828 4.493064 
1 1 1   26    3   10 o   55.238   3.6499   30.753   4.0289   29.659   5.5597   31.964   5.8465   54.207   5.1282   56.268   5.1952 -2.060627 7.299877 
1 1 1   26    3   11 o  165.715   2.3145  275.335   7.6661  285.252   11.078  266.223   10.619  168.573   3.2859  162.858   3.2603 5.715027 4.628903 
1 1 1   26    3   12 o  111.040   2.3053  123.882   5.1152  128.762   7.1959  118.898   7.2728  113.263   3.1766  108.817   3.3417 4.446274 4.610646 
1 1 1   26    3   13 o   35.759   5.7876   14.291   3.9676   16.265   4.8509   10.301   6.8963   40.027   6.0595   31.491   9.8623 8.536253 11.57511 
1 1 1   26    3   14 o   82.953   2.6443   69.198   4.3395   69.581   6.6513   68.914   5.7260   83.114   4.0013   82.791   3.4581 0.3234329 5.288538 
1 1 1   26    3   15 o  123.303   2.3700  151.005   5.7491  143.253   7.4061  162.760   9.1195  119.417   3.1010  127.190   3.5850 -7.773865 4.740052 
1 1 1   26    3   16 o  150.331   2.3690  227.676   7.0645  230.109   9.4373  224.575   10.655  151.305   3.1186  149.357   3.5668 1.948227 4.737940 
1 1 1   26    3   17 o   24.422   5.8722   5.7755   3.4917   7.3953   4.8337   4.0079   5.0494   26.582   8.2432   22.262   8.3653 4.320202 11.74434 
1 1 1   26    3   18 o  157.340   2.4639  250.114   7.6269  251.800   9.9504  247.714   11.875  158.111   3.1466  156.568   3.7923 1.542282 4.927779 
1 1 1   26    3   19 o   91.412   2.6158   85.884   4.6664   76.865   7.2156   92.367   6.1179   87.094   4.1424   95.729   3.1954 -8.634659 5.231654 
1 1 1   26    3   20 o   51.318   3.2018   26.869   3.2199   20.262   4.4160   34.369   4.7050   44.477   4.9643   58.160   4.0449 -13.68204 6.403607 
1 1 1   26    3   21 o   30.688   5.1628   9.9095   3.1188   13.646   4.9153   7.3914   4.0351   35.363   7.1997   26.012   7.4015 9.350538 10.32559 
1 1 1   26    3   22 o  107.793   2.0148  117.559   4.3430  117.298   6.1914  117.812   6.0936  107.664   2.8753  107.923   2.8231 -0.2584457 4.029585 
1 1 1   26    3   23 o   53.701   3.0302   29.205   3.2117   32.792   5.0601   26.786   4.1562   56.338   4.4909   51.064   4.0696 5.273373 6.060481 
1 1 1   26    3   24 o   60.711   3.7199   38.984   4.2102   38.378   7.3750   39.276   5.1279   59.778   6.1686   61.643   4.1594 -1.864140 7.439871 
1 1 1   26    3   25 o   79.835   3.2733   69.007   5.0215   50.313   7.3427   85.432   6.8825   68.720   5.3425   90.950   3.7837 -22.22989 6.546626 
1 1 1   26    3   26 o   59.701   6.1180   40.840   6.0603   39.276   6.9649   45.715   12.297   60.182   5.7865   59.220   10.781 0.9616280 12.23594 
1 1 1   26    3   27 o   29.727   7.7673   9.2414   5.5593   5.0657   6.4202   21.754   11.114   22.527   9.1303   36.928   12.568 -14.40100 15.53459 
1 1 1   26    3   28 o   30.720   7.7623   12.948   5.4795   11.907   6.2710   16.306   11.267   29.774   9.4182   31.666   12.342 -1.892054 15.52470 
1 1 1   26    3   29 o   24.134   10.909   0.0000   0.0000  ?   ?    5.8703   11.229  ?   ?    24.134   10.909      ?      ? 
1 1 1   26    4    0 o  206.633   4.4685  431.591   17.519  427.160   29.716  433.952   21.690  205.545   7.2482  207.721   5.2282 0.000000 0.000000 
1 1 1   26    4    1 f  130.470   2.6045  168.161   6.4575  179.480   11.173  162.484   7.9130  133.643   4.1802  127.297   3.1081 6.346123 5.209046 
1 1 1   26    4    2 o   80.588   2.7964   66.060   4.4303   52.511   6.3005   79.311   6.2308   72.272   4.3589   88.904   3.5042 -16.63144 5.592806 
1 1 1   26    4    3 o  105.967   2.5392  112.657   5.3784  107.399   7.5345  118.120   7.6801  103.441   3.6419  108.493   3.5394 -5.051353 5.078499 
1 1 1   26    4    4 o  202.999   3.0490  416.247   11.823  407.384   19.813  421.149   14.733  201.152   4.9248  204.847   3.5962 -3.694733 6.098058 
1 1 1   26    4    5 o  135.878   2.3727  185.732   6.3951  181.022   9.6161  189.467   8.5632  134.300   3.5801  137.457   3.1148 -3.157745 4.745447 
1 1 1   26    4    6 o  237.119   2.8172  564.166   13.350  547.253   18.454  582.739   19.338  233.403   3.9532  240.835   4.0148 -7.431519 5.634357 
1 1 1   26    4    7 o  166.026   2.3084  275.125   7.6452  255.505   10.378  298.408   11.305  159.589   3.2515  172.463   3.2776 -12.87428 4.616808 
1 1 1   26    4    8 o  127.093   2.4700  162.594   6.1414  160.054   9.7160  164.284   7.9256  126.211   3.8491  127.975   3.0965 -1.764336 4.940063 
1 1 1   26    4    9 o   84.619   2.5646   71.895   4.3314   65.792   6.0441   78.337   6.2103   80.918   3.7347   88.320   3.5158 -7.402336 5.129207 
1 1 1   26    4   10 o   96.655   2.3832   93.800   4.6068   93.967   6.4963   93.632   6.5339   96.743   3.3575   96.567   3.3831 0.1757126 4.766354 
1 1 1   26    4   11 o  102.376   2.3182  105.208   4.7456  102.514   6.6910  107.935   6.7318  101.053   3.3106  103.699   3.2458 -2.645287 4.636330 
1 1 1   26    4   12 o  116.912   2.2400  136.818   5.2301  129.844   7.1666  144.766   7.6500  113.735   3.1505  120.088   3.1852 -6.352745 4.480092 
1 1 1   26    4   13 o   96.500   2.6650   93.687   5.1431   93.572   7.2253   93.805   7.3225   96.444   3.7459   96.556   3.7918 -0.1124496 5.330060 
1 1 1   26    4   14 o   47.769   4.1327   22.568   3.8384   16.133   5.0391   31.462   5.9245   39.804   6.3299   55.734   5.3150 -15.92973 8.265393 
1 1 1   26    4   15 o   47.948   3.8365   23.507   3.6333   27.668   5.1338   19.332   5.1426   52.295   4.9086   43.601   5.8974 8.694057 7.672904 
1 1 1   26    4   16 o   92.983   2.6570   86.841   4.7780   86.036   6.0206   88.209   7.8531   92.491   3.2547   93.475   4.2006 -0.9835892 5.313965 
1 1 1   26    4   17 o   45.838   4.0277   21.835   3.6255   24.528   4.9084   18.601   5.3783   49.115   4.9968   42.562   6.3182 6.553242 8.055325 
1 1 1   26    4   18 f   79.740   3.4443   67.002   4.7035   69.412   5.4606   60.072   9.2589   82.988   3.2900   76.492   6.0522 6.495140 6.888629 
1 1 1   26    4   19 f   68.292   3.1755   48.613   4.0946   43.433   6.8387   51.508   5.1123   65.183   5.2458   71.400   3.5800 -6.217133 6.350966 
1 1 1   26    4   20 o   75.488   2.4473   57.503   3.6825   59.663   5.4743   55.718   4.9769   76.751   3.5663   74.225   3.3526 2.526115 4.894697 
1 1 1   26    4   21 o   92.510   2.1350   86.474   3.9493   84.047   5.5482   88.967   5.6229   91.187   3.0422   93.832   2.9962 -2.645905 4.269932 
1 1 1   26    4   22 f   21.096   5.2178   3.4351   2.9768   7.7706   4.4670  -0.0282   3.9925   26.379   7.8737   15.813   6.8489 10.56653 10.43565 
1 1 1   26    4   23 o   60.466   2.8162   37.885   3.3708   33.874   4.9458   41.364   4.6063   57.313   4.3147   63.619   3.6203 -6.306110 5.632348 
1 1 1   26    4   24 o   72.927   2.5880   54.749   3.7614   57.752   5.2104   51.482   5.4357   75.116   3.4682   70.737   3.8422 4.379089 5.175979 
1 1 1   26    4   25 o   44.427   4.2182   20.714   3.6207   18.904   4.4957   24.057   6.1081   42.092   5.3403   46.762   6.5311 -4.670017 8.436490 
1 1 1   26    4   26 f   31.290   7.4500   13.698   5.7490   15.889   6.6335   7.0852   11.523   35.500   9.2506   27.079   11.681 8.421539 14.90003 
1 1 1   26    4   27 o   65.304   5.5277   49.986   6.2889   49.473   7.3459   51.394   12.169   67.332   5.4550   63.276   9.6158 4.055939 11.05536 
1 1 1   26    4   28 o   29.572   10.195   12.258   7.3218   12.258   7.3218  ?   ?    29.572   10.195  ?   ?       ?      ? 
1 1 1   26    4   29 o   50.930   7.4643   36.357   6.9634   34.812   8.3961   39.762   12.463   52.949   7.9285   48.912   12.649 4.037327 14.92869 
1 1 1   26    5    0 o  167.880   3.9947  284.495   12.419  285.262   15.016  282.834   22.093  168.486   4.4630  167.274   6.6265 0.000000 0.000000 
1 1 1   26    5    1 o  194.713   2.8289  380.742   11.014  385.204   15.769  376.492   15.390  195.821   4.0265  193.605   3.9745 2.215790 5.657703 
1 1 1   26    5    2 o  213.682   2.8095  458.591   11.893  458.868   18.107  458.380   15.773  213.674   4.2370  213.690   3.6906 -0.1574707E-01 5.618933 
1 1 1   26    5    3 o  179.901   2.5441  325.653   9.0857  317.644   13.616  332.081   12.199  177.859   3.8278  181.943   3.3523 -4.084000 5.088238 
1 1 1   26    5    4 o  176.239   2.5426  312.686   8.9075  302.417   13.226  321.210   12.050  173.543   3.8107  178.935   3.3671 -5.391663 5.085154 
1 1 1   26    5    5 o  241.385   3.0812  584.745   14.693  593.055   22.691  578.746   19.280  242.759   4.6736  240.010   4.0166 2.748825 6.162400 
1 1 1   26    5    6 o   93.830   2.5445   88.070   4.7398   90.878   7.2003   85.922   6.2964   95.126   3.7846   92.534   3.4022 2.592102 5.089074 
1 1 1   26    5    7 o   96.076   2.7542   91.587   5.0863   96.900   8.5637   88.690   6.3223   98.144   4.3628   94.008   3.3626 4.135757 5.508323 
1 1 1   26    5    8 o   72.339   4.5947   53.350   5.1962   52.609   11.894   53.524   5.7767   71.709   8.2933   72.969   3.9583 -1.260094 9.189485 
1 1 1   26    5    9 o  166.082   2.5555  278.233   8.3610  270.313   12.896  283.977   10.982  163.964   3.9325  168.199   3.2645 -4.235214 5.110966 
1 1 1   26    5   10 o   47.543   3.9725   22.854   3.7770   22.613   5.3055   23.102   5.3783   47.290   5.6096   47.797   5.6262 -0.5070305 7.944901 
1 1 1   26    5   11 o  120.278   2.2171  145.031   5.3300  152.203   7.6660  138.320   7.4156  123.156   3.1123  117.399   3.1583 5.757027 4.434114 
1 1 1   26    5   12 o  114.861   2.2341  131.034   5.1043  118.100   6.8090  147.626   7.7123  108.463   3.1389  121.259   3.1801 -12.79656 4.468269 
1 1 1   26    5   13 o   68.607   3.1351   47.729   4.2656   45.264   6.3621   49.742   5.7492   66.945   4.7518   70.268   4.0909 -3.323463 6.270119 
1 1 1   26    5   14 o  110.823   2.2638  123.328   5.0158  128.041   7.1797  118.835   7.0101  112.893   3.1799  108.752   3.2230 4.140923 4.527598 
1 1 1   26    5   15 o  183.621   3.3884  339.120   12.444  339.120   12.444  ?   ?   183.621   3.3884  ?   ?       ?      ? 
1 1 1   26    5   16 o   71.181   2.9934   51.980   4.1051   54.461   5.2269   47.986   6.6317   73.537   3.5539   68.825   4.8178 4.712517 5.986788 
1 1 1   26    5   17 o  123.508   2.7671  152.579   6.2635  150.184   7.4614  158.296   11.526  122.144   3.0544  124.872   4.6150 -2.727669 5.534159 
1 1 1   26    5   18 o   46.859   3.6359   22.373   3.4050   22.160   4.7157   22.606   4.9216   46.640   5.0554   47.078   5.2271 -0.4376564 7.271836 
1 1 1   26    5   19 o   80.767   2.9820   67.302   4.5253   62.959   7.7388   69.559   5.5784   78.533   4.9271   83.001   3.3605 -4.468285 5.964019 
1 1 1   26    5   20 o   37.924   4.2905   15.172   3.1540   12.932   4.4286   17.477   4.4930   34.673   6.6232   41.176   5.4559 -6.502541 8.580986 
1 1 1   26    5   21 o   52.911   3.2114   28.146   3.3650   24.423   4.4107   33.332   5.2051   48.812   4.5180   57.010   4.5651 -8.197929 6.422865 
1 1 1   26    5   22 o   72.522   2.6506   53.751   3.8376   54.043   5.2807   53.424   5.5867   72.780   3.6279   72.265   3.8654 0.5148773 5.301235 
1 1 1   26    5   23 o   63.184   2.6683   40.377   3.3479   45.696   5.1186   36.401   4.4259   66.748   3.8343   59.620   3.7117 7.127422 5.336542 
1 1 1   26    5   24 o   72.951   2.6106   54.709   3.7991   59.461   5.3963   50.038   5.3495   76.172   3.5422   69.730   3.8358 6.441429 5.221162 
1 1 1   26    5   25 o   31.964   5.1404   12.228   3.2707   14.460   4.2559   9.0081   5.1118   36.572   5.8186   27.356   8.4758 9.216204 10.28080 
1 1 1   26    5   26 o   47.021   7.1535   25.077   6.7272   25.077   6.7272  ?   ?    47.021   7.1535  ?   ?       ?      ? 
1 1 1   26    5   27 o   36.944   7.3693   20.178   5.5620   21.299   6.3617   16.543   11.459   41.877   7.8849   32.010   12.452 9.866676 14.73867 
1 1 1   26    5   28 o   24.524   7.3958   6.5242   6.1589   6.7911   7.3730   5.9080   11.203   24.108   9.7790   24.941   11.098 -0.8325386 14.79159 
1 1 1   26    5   29 o   29.799   7.9653   14.587   6.5322   15.309   7.9293   13.064   11.523   31.533   10.616   28.065   11.878 3.468302 15.93055 
1 1 1   26    6    0 o  257.143   5.2191  662.870   24.895  654.350   30.011  681.666   44.577  254.976   5.8921  259.310   8.6161 0.000000 0.000000 
1 1 1   26    6    1 o  170.319   2.6477  291.209   9.0183  293.037   12.860  289.440   12.650  170.841   3.7637  169.796   3.7252 1.044983 5.295479 
1 1 1   26    6    2 f  162.359   2.5787  264.602   8.3736  264.196   11.848  265.007   11.836  162.234   3.6516  162.484   3.6422 -0.2504730 5.157467 
1 1 1   26    6    3 o  233.732   2.9995  549.353   13.897  550.864   18.481  547.387   21.082  234.182   3.9459  233.281   4.5186 0.9016113 5.999022 
1 1 1   26    6    4 o  180.111   2.5446  326.282   9.1075  319.508   13.595  331.796   12.267  178.370   3.8109  181.851   3.3728 -3.480835 5.089104 
1 1 1   26    6    5 o   58.175   3.4079   34.079   3.9651   33.986   5.5972   34.172   5.6178   58.096   4.8172   58.254   4.8218 -0.1583672 6.815791 
1 1 1   26    6    6 o   72.880   2.8106   53.418   4.0924   50.634   5.7925   56.193   5.7825   70.973   4.0808   74.787   3.8660 -3.813957 5.621277 
1 1 1   26    6    7 o  163.611   2.4775  269.863   8.0498  258.483   11.972  279.254   10.875  160.405   3.7318  166.816   3.2596 -6.411072 4.954929 
1 1 1   26    6    8 o   90.243   2.6273   82.185   4.7182   77.287   6.8938   86.502   6.4714   87.677   3.9314   92.810   3.4864 -5.132828 5.254562 
1 1 1   26    6    9 o   76.203   3.6768   59.244   4.9765   57.266   9.4757   59.997   5.8478   75.145   6.3050   77.261   3.7845 -2.116814 7.353582 
1 1 1   26    6   10 o  171.420   2.5258  295.625   8.5649  292.045   13.073  298.318   11.337  170.451   3.8348  172.389   3.2882 -1.938995 5.051502 
1 1 1   26    6   11 o  225.385   2.9244  510.807   13.038  514.122   20.000  508.357   17.193  225.916   4.4264  224.854   3.8231 1.062363 5.848879 
1 1 1   26    6   12 o  105.226   2.4470  111.614   5.0924  108.942   7.7532  113.642   6.7534  104.074   3.7249  106.379   3.1742 -2.305351 4.893908 
1 1 1   26    6   13 o   60.452   3.4268   37.125   4.1137   35.000   6.0845   38.915   5.5831   58.805   5.1734   62.099   4.4954 -3.293499 6.853630 
1 1 1   26    6   14 o   80.026   2.7273   64.752   4.3322   66.889   5.8388   62.134   6.4618   81.540   3.5804   78.513   4.1151 3.026970 5.454669 
1 1 1   26    6   15 o   96.553   2.3691   93.910   4.5679   98.136   6.3942   89.506   6.5280   98.793   3.2362   94.312   3.4608 4.480713 4.738155 
1 1 1   26    6   16 o   39.369   5.3058   16.093   3.9299   15.538   4.8848   17.111   6.6167   38.958   6.2694   39.780   8.5617 -0.8223763 10.61169 
1 1 1   26    6   17 f   37.029   5.5674   15.538   3.7715   17.098   4.5353   12.041   6.7907   40.892   5.5454   33.165   9.6556 7.726810 11.13471 
1 1 1   26    6   18 o   70.038   2.6093   49.306   3.6407   46.933   4.8945   52.246   5.4472   68.180   3.5894   71.897   3.7882 -3.716957 5.218651 
1 1 1   26    6   19 o   48.482   4.4432   24.792   3.9733   23.176   7.0088   25.557   4.8232   46.946   7.4648   50.019   4.8214 -3.072693 8.886443 
1 1 1   26    6   20 o  109.613   2.7121  123.943   5.4405  126.964   6.5435  117.180   9.7917  112.168   2.9168  107.057   4.5731 5.111053 5.424151 
1 1 1   26    6   21 o   90.282   2.1522   82.402   3.8824   80.357   5.3507   84.675   5.6418   89.115   3.0021   91.448   3.0847 -2.333344 4.304444 
1 1 1   26    6   22 o   45.391   3.5440   21.683   3.1736   18.577   4.6241   24.448   4.3634   42.106   5.4911   48.676   4.4821 -6.569939 7.088083 
1 1 1   26    6   23 o   35.618   4.8431   14.157   3.3367   12.720   5.0303   15.286   4.4588   33.328   7.6964   37.907   5.8811 -4.579609 9.686198 
1 1 1   26    6   24 o   35.740   5.0288   14.265   3.4165   13.361   4.4128   15.618   5.3979   34.583   6.6162   36.897   7.5750 -2.314716 10.05755 
1 1 1   26    6   25 o   24.724   7.2639   0.7861   4.0335  -1.4021   4.2866   17.688   11.913   14.823   6.7182   34.625   12.881 -19.80238 14.52788 
1 1 1   26    6   26 o   28.765   7.3447   9.8173   4.2407   9.8173   4.2407  ?   ?    28.765   7.3447  ?   ?       ?      ? 
1 1 1   26    6   27 o   33.622   7.5138   17.752   6.4811   22.496   7.8526   7.6160   11.478   41.067   9.7030   26.178   11.475 14.88881 15.02764 
1 1 1   26    6   28 o   27.241   7.7971   8.6660   6.1866   4.5952   7.3986   18.129   11.280   22.171   9.4553   32.311   12.401 -10.13993 15.59427 
1 1 1   26    6   29 o   22.447   10.393   0.0000   0.0000  ?   ?    2.5937   11.075  ?   ?    22.447   10.393      ?      ? 
1 1 1   26    7    0 o   20.111   8.3497   5.0341   5.4394   4.9170   6.9164   5.2238   8.8065   19.361   11.204   20.860   12.383 0.000000 0.000000 
1 1 1   26    7    1 o  110.421   2.5109  124.158   5.4634  141.491   7.5063  104.630   7.9672  118.778   3.1598  102.063   3.9031 16.71460 5.021781 
1 1 1   26    7    2 o   93.912   2.5315   88.928   4.7258   92.947   6.4314   84.211   6.9674   96.252   3.3409   91.573   3.8043 4.678757 5.063039 
1 1 1   26    7    3 o  125.031   2.3620  156.049   5.8385  151.806   7.6487  161.973   9.0377  123.033   3.1084  127.030   3.5573 -3.996941 4.724044 
1 1 1   26    7    4 o  143.953   2.2382  207.549   6.4391  216.844   9.3204  199.063   8.9062  147.031   3.1695  140.875   3.1610 6.156143 4.476379 
1 1 1   26    7    5 o  191.319   2.4465  367.105   9.3565  358.267   12.976  376.676   13.504  188.928   3.4341  193.710   3.4856 -4.782166 4.893094 
1 1 1   26    7    6 o   88.496   2.5115   78.685   4.4427   80.973   6.2483   76.346   6.3182   89.806   3.4788   87.187   3.6234 2.618469 5.023005 
1 1 1   26    7    7 o   83.498   2.5978   70.043   4.3356   66.849   6.0943   73.317   6.1692   81.564   3.7359   85.432   3.6106 -3.868622 5.195526 
1 1 1   26    7    8 o  148.882   2.2661  222.426   6.7467  217.847   9.4734  227.138   9.6107  147.326   3.2151  150.438   3.1942 -3.112411 4.532124 
1 1 1   26    7    9 o  102.408   2.9772  106.373   5.5833  103.413   10.128  107.666   6.6920  101.246   5.0018  103.571   3.2306 -2.325539 5.954429 
1 1 1   26    7   10 o  105.076   2.4131  111.425   5.0457  101.663   7.2732  120.483   7.0057  100.590   3.6153  109.562   3.1971 -8.971985 4.826170 
1 1 1   26    7   11 o  101.635   2.4285  103.827   4.9154  103.281   7.2843  104.283   6.6605  101.367   3.5931  101.902   3.2681 -0.5356445 4.856987 
1 1 1   26    7   12 o   73.654   2.9154   54.640   4.2653   54.799   6.4209   54.515   5.7062   73.718   4.3550   73.590   3.8770 0.1278534 5.830728 
1 1 1   26    7   13 o   73.470   2.8910   54.685   4.2077   56.824   5.6442   52.009   6.3129   75.139   3.7558   71.800   4.3962 3.338936 5.782066 
1 1 1   26    7   14 o   97.924   2.4626   96.318   4.8152   98.967   7.0460   93.997   6.5958   99.173   3.5524   96.674   3.4114 2.498817 4.925111 
1 1 1   26    7   15 o  143.814   2.2299  207.783   6.4112  201.479   8.9201  214.518   9.2209  141.561   3.1506  146.068   3.1564 -4.507401 4.459713 
1 1 1   26    7   16 o   28.549   5.6887   7.9741   3.5436   4.2459   4.6211   13.296   5.5209   22.044   8.0486   35.053   8.0416 -13.00940 11.37746 
1 1 1   26    7   17 o   73.332   3.3479   53.626   4.4174   52.335   5.1868   57.036   8.4283   72.003   3.6018   74.661   5.6444 -2.657303 6.695715 
1 1 1   26    7   18 o   27.598   5.5019   8.2390   3.2346   10.132   4.4707   6.1594   4.6857   30.590   7.3815   24.607   8.1608 5.982349 11.00381 
1 1 1   26    7   19 o   32.183   4.9474   11.237   3.0894   11.195   4.2422   11.284   4.5080   32.170   6.8029   32.195   7.1853 -0.2428055E-01 9.894795 
1 1 1   26    7   20 o   71.260   2.4101   50.770   3.4097   45.970   4.5019   57.228   5.2217   67.379   3.3408   75.141   3.4746 -7.761711 4.820111 
1 1 1   26    7   21 o   78.217   2.3539   62.041   3.6555   61.301   4.8720   62.995   5.5297   77.754   3.1329   78.680   3.5140 -0.9269257 4.707841 
1 1 1   26    7   22 o   56.536   3.0043   32.501   3.3682   39.084   5.0535   27.240   4.5180   61.681   4.0965   51.390   4.3958 10.29116 6.008651 
1 1 1   26    7   23 o   68.905   2.6118   48.735   3.5986   47.765   5.0969   49.700   5.0815   68.200   3.7367   69.610   3.6499 -1.410164 5.223517 
1 1 1   26    7   24 o   49.032   3.8447   25.746   3.7415   24.000   5.5061   27.243   5.0997   47.257   5.8258   50.806   5.0187 -3.549713 7.689420 
1 1 1   26    7   25 o   26.727   6.6547   8.7765   3.9992   9.6145   4.2942   3.2983   10.980   28.579   7.4410   24.875   11.035 3.703737 13.30938 
1 1 1   26    7   26 o   40.126   6.4682   25.327   4.6364   28.240   5.0883   11.075   11.255   51.374   4.9522   28.878   11.951 22.49601 12.93634 
1 1 1   26    7   28 o   22.365   7.1056   3.2689   6.2038   1.5328   7.5009   7.0277   11.037   19.965   8.9761   24.765   11.018 -4.800364 14.21115 
1 1 1   26    7   29 o   23.364   7.3085   4.7975   6.1962   1.1792   7.4114   13.198   11.293   19.320   8.7812   27.409   11.685 -8.088823 14.61692 
1 1 1   26    8    0 o   60.953   4.9132   39.319   5.6516   40.873   7.2334   36.883   9.0549   62.977   5.8367   58.930   7.9051 0.000000 0.000000 
1 1 1   26    8    1 o   79.558   2.6657   63.527   4.2329   69.235   6.0754   58.142   5.9009   83.039   3.6582   76.077   3.8783 6.961914 5.331332 
1 1 1   26    8    2 o  144.149   2.3798  208.428   6.8138  207.779   9.1118  209.252   10.263  143.923   3.1655  144.374   3.5542 -0.4511108 4.759514 
1 1 1   26    8    3 o  108.600   2.4067  118.124   5.1895  116.393   6.9115  120.362   7.8574  107.711   3.2083  109.488   3.5883 -1.776604 4.813418 
1 1 1   26    8    4 o  122.580   2.3666  150.958   5.7529  152.014   7.6690  149.599   8.6997  123.100   3.1149  122.060   3.5637 1.040565 4.733170 
1 1 1   26    8    5 o  138.540   2.2376  192.536   6.1992  189.940   8.6817  195.236   8.8550  137.589   3.1549  139.491   3.1740 -1.902161 4.475271 
1 1 1   26    8    6 o  179.063   2.3925  321.779   8.5660  315.497   11.958  328.401   12.277  177.271   3.3728  180.855   3.3941 -3.584290 4.784927 
1 1 1   26    8    7 o  149.892   2.2646  225.464   6.7883  228.148   9.6735  222.859   9.5283  150.770   3.2080  149.014   3.1971 1.755844 4.529126 
1 1 1   26    8    8 o  114.518   2.2694  131.572   5.1966  128.932   7.2630  134.340   7.4384  113.343   3.2040  115.694   3.2147 -2.350861 4.538702 
1 1 1   26    8    9 o  156.939   2.5270  246.489   7.7709  252.065   12.352  242.837   9.9974  158.333   3.9006  155.544   3.2137 2.789398 5.053937 
1 1 1   26    8   10 o  100.773   2.7572  104.558   5.3494   92.301   8.5379  112.479   6.8636   95.705   4.4605  105.841   3.2424 -10.13584 5.514473 
1 1 1   26    8   11 o   24.796   6.2680   4.8511   3.9409   8.3151   6.2959   2.6194   5.0534   28.767   9.4596   20.825   8.2259 7.942226 12.53593 
1 1 1   26    8   12 o   76.071   3.1691   58.879   4.7732   54.119   7.0886   62.828   6.4563   73.177   4.8435   78.965   4.0881 -5.787827 6.338134 
1 1 1   26    8   13 o   53.765   3.5072   29.105   3.7568   25.747   5.1382   32.960   5.5066   50.433   5.0941   57.098   4.8221 -6.664558 7.014427 
1 1 1   26    8   14 o  110.848   2.2275  123.414   4.9358  129.037   7.0825  118.104   6.8822  113.306   3.1254  108.391   3.1747 4.915131 4.455006 
1 1 1   26    8   15 o   62.065   3.0488   39.043   3.7733   42.071   5.3033   35.938   5.3697   64.540   4.1085   59.591   4.5055 4.949039 6.097505 
1 1 1   26    8   16 o   83.527   3.1275   67.487   4.6846   63.676   5.4505   78.258   9.1640   79.458   3.4298   87.596   5.2308 -8.137909 6.255005 
1 1 1   26    8   17 o   37.133   4.8952   14.857   3.4938   19.259   4.9143   10.358   4.9680   43.376   5.6647   30.890   7.9852 12.48643 9.790444 
1 1 1   26    8   18 o   42.244   4.3359   18.332   3.5025   13.840   4.6625   24.151   5.3065   35.973   6.7298   48.514   5.4690 -12.54053 8.671805 
1 1 1   26    8   19 o   44.499   3.5478   20.297   3.1555   19.713   4.3700   20.934   4.5612   43.838   4.9843   45.160   5.0501 -1.322037 7.095544 
1 1 1   26    8   20 o   77.021   2.2792   60.117   3.5066   61.107   4.8651   59.046   5.0588   77.710   3.1303   76.333   3.3136 1.376366 4.558430 
1 1 1   26    8   21 o   22.603   5.2392   5.2638   2.8620   7.5632   4.0293   2.9226   4.0658   26.031   7.3927   19.176   7.4259 6.854952 10.47840 
1 1 1   26    8   22 o   55.495   2.9225   31.493   3.2333   34.855   4.7905   28.680   4.3819   58.205   4.1152   52.785   4.1507 5.420364 5.844939 
1 1 1   26    8   23 o   28.753   5.3180   9.5761   3.1273   11.160   4.3293   7.8483   4.5223   31.378   7.0683   26.128   7.9474 5.249586 10.63591 
1 1 1   26    8   24 o   55.674   3.5978   33.059   3.9224   25.332   5.4628   41.283   5.6356   48.562   5.6245   62.786   4.4880 -14.22419 7.195628 
1 1 1   26    8   25 o   43.742   6.6708   28.906   4.5728   31.402   4.9865   15.712   11.466   54.607   4.5659   32.878   12.536 21.72910 13.34150 
1 1 1   26    8   26 o   34.579   6.2322   18.655   4.4095   21.012   4.7834   5.3203   11.376   43.913   5.4465   25.244   11.212 18.66849 12.46443 
1 1 1   26    8   27 o   22.741   7.0692   3.8172   6.0268   4.0018   7.4433   3.4659   10.270   22.065   9.4494   23.418   10.517 -1.352768 14.13840 
1 1 1   26    8   28 o   27.779   7.4941   12.047   6.0887   14.215   7.2835   7.0149   11.095   30.899   10.174   24.658   11.006 6.240936 14.98826 
1 1 1   26    8   29 o   38.137   8.2982   23.220   6.4652   18.704   7.6735   34.269   12.003   34.319   10.335   41.954   12.985 -7.635162 16.59632 
1 1 1   26    9    0 o  147.340   3.2002  218.538   9.3685  219.620   12.682  217.238   13.899  147.788   4.2987  146.893   4.7420 0.000000 0.000000 
1 1 1   26    9    1 o  217.273   2.6387  474.167   11.466  469.404   16.100  479.069   16.332  216.167   3.7239  218.378   3.7394 -2.210159 5.277377 
1 1 1   26    9    2 o  110.112   2.2740  121.464   5.0036  115.353   6.9251  128.138   7.2375  107.217   3.2295  113.007   3.2023 -5.789017 4.547948 
1 1 1   26    9    3 f   64.453   3.0697   41.770   3.9529   44.558   5.6751   39.142   5.5091   66.548   4.2639   62.359   4.4173 4.189388 6.139460 
1 1 1   26    9    4 o  142.744   2.4011  203.668   6.7645  199.173   8.8313  210.048   10.522  140.889   3.1341  144.599   3.6384 -3.710159 4.802133 
1 1 1   26    9    5 o  178.878   2.5686  320.932   9.0899  317.882   11.978  325.074   13.958  177.936   3.3659  179.820   3.8811 -1.883408 5.137278 
1 1 1   26    9    6 o  168.297   2.3383  284.221   7.8690  291.250   11.263  277.517   10.999  170.329   3.3061  166.265   3.3077 4.064316 4.676652 
1 1 1   26    9    7 o  111.527   2.2783  124.820   5.0812  122.109   7.1401  127.601   7.2326  110.299   3.2367  112.756   3.2072 -2.456696 4.556571 
1 1 1   26    9    8 o  125.826   2.2398  158.899   5.6362  157.468   7.9841  160.321   7.9575  125.258   3.1871  126.393   3.1479 -1.135406 4.479593 
1 1 1   26    9    9 o  143.153   2.2443  205.624   6.4242  200.269   8.9772  211.245   9.1970  141.243   3.1779  145.063   3.1700 -3.820267 4.488678 
1 1 1   26    9   10 o  167.640   3.0974  284.726   10.006  277.889   16.421  288.762   12.619  165.845   4.9507  169.436   3.7237 -3.590134 6.194800 
1 1 1   26    9   11 o  106.781   2.6006  114.396   5.5292  100.067   7.6164  130.364   8.0397   99.706   3.8194  113.857   3.5306 -14.15149 5.201276 
1 1 1   26    9   12 o  125.984   2.3541  159.011   5.8876  163.725   8.9414  155.402   7.8230  127.593   3.5039  124.376   3.1449 3.217186 4.708230 
1 1 1   26    9   13 o   58.566   3.3488   34.779   3.9103   33.204   5.6746   36.203   5.3959   57.269   4.9543   59.863   4.5069 -2.593903 6.697585 
1 1 1   26    9   14 o  122.741   2.4851  151.870   5.9632  150.779   9.4718  152.587   7.6753  122.286   3.8728  123.196   3.1151 -0.9096069 4.970142 
1 1 1   26    9   15 o   58.377   3.3987   34.878   3.8839   36.013   5.0526   33.240   6.0723   59.647   4.2354   57.107   5.3166 2.539867 6.797433 
1 1 1   26    9   16 o   48.608   4.8749   28.526   3.9322   46.919   5.4850   9.0768   5.6402   68.096   4.0274   29.120   8.8791 38.97641 9.749764 
1 1 1   26    9   17 f   69.714   2.6557   49.250   3.6903   53.714   5.2102   44.755   5.2277   72.928   3.5722   66.500   3.9306 6.428452 5.311327 
1 1 1   26    9   18 o   44.956   3.4971   20.694   3.1375   22.472   4.4770   18.979   4.3983   46.889   4.7741   43.023   5.1116 3.865963 6.994291 
1 1 1   26    9   19 o   88.889   2.3342   80.385   4.1265   86.417   5.6988   73.736   5.9831   92.481   3.0811   85.297   3.5072 7.183876 4.668389 
1 1 1   26    9   20 o   47.660   3.9316   23.531   3.5672   24.113   6.0709   23.223   4.4086   47.817   6.3480   47.503   4.6404 0.3145294 7.863253 
1 1 1   26    9   21 o   91.066   2.2730   84.791   4.1140   77.647   5.9819   91.203   5.6671   87.305   3.4259   94.828   2.9881 -7.523514 4.545911 
1 1 1   26    9   22 o   34.588   5.1675   13.264   3.4068   15.054   5.4363   12.106   4.3717   36.298   7.7199   32.879   6.8714 3.418655 10.33501 
1 1 1   26    9   23 o   27.537   5.1793   8.4971   3.0927   4.5812   4.2524   12.894   4.5059   21.258   7.7248   33.816   6.9013 -12.55855 10.35858 
1 1 1   26    9   24 o   27.580   5.3502   7.9605   3.2901   3.4296   4.2359   14.850   5.2235   19.517   7.5752   35.643   7.5574 -16.12600 10.70039 
1 1 1   26    9   25 o   31.157   7.6302   11.877   5.0745   10.679   5.7232   16.281   10.973   29.159   8.9549   33.154   12.357 -3.995127 15.26050 
1 1 1   26    9   26 o   34.477   6.8807   15.872   4.2875   15.936   4.6332   15.488   11.312   37.728   6.1401   31.225   12.316 6.503428 13.76150 
1 1 1   26    9   27 f   30.815   8.0864   13.478   6.2029   11.082   7.4050   19.114   11.357   28.141   10.197   33.489   12.553 -5.348322 16.17284 
1 1 1   26    9   28 o   24.905   9.8308   8.3897   7.2131   8.3897   7.2131  ?   ?    24.905   9.8308  ?   ?       ?      ? 
1 1 1   26   10    0 o  131.134   3.2306  174.029   8.3980  194.399   11.818  153.250   11.936  139.012   4.2595  123.256   4.8584 0.000000 0.000000 
1 1 1   26   10    1 o   41.373   4.5836   17.368   3.7925   17.107   5.3389   17.634   5.3883   41.058   6.5016   41.688   6.4626 -0.6304779 9.167130 
1 1 1   26   10    2 o   65.647   3.0790   43.416   4.0377   44.135   5.6036   42.639   5.8232   66.226   4.2307   65.069   4.4746 1.156250 6.157987 
1 1 1   26   10    3 f   44.587   4.3295   20.084   3.8418   17.459   5.2871   23.020   5.5919   41.485   6.3723   47.689   5.8629 -6.203777 8.659067 
1 1 1   26   10    4 o   86.999   2.6512   75.896   4.5808   74.673   6.1044   77.473   6.9303   86.222   3.5399   87.776   3.9477 -1.554062 5.302440 
1 1 1   26   10    5 o  166.274   2.4740  277.858   8.1481  279.058   10.814  276.281   12.394  166.740   3.2427  165.807   3.7373 0.9326477 4.947984 
1 1 1   26   10    6 o  180.796   2.3974  328.200   8.6690  327.466   12.252  328.935   12.267  180.593   3.3922  180.998   3.3888 -0.4052887 4.794897 
1 1 1   26   10    7 o   96.100   2.3634   92.728   4.5414   92.730   6.3519   92.727   6.4955   96.105   3.3046   96.095   3.3797 0.1029205E-01 4.726858 
1 1 1   26   10    8 o  123.090   2.2385  152.099   5.5108  152.309   7.8104  151.892   7.7766  123.173   3.1705  123.006   3.1611 0.1670837 4.477081 
1 1 1   26   10    9 o   64.643   3.4679   42.339   4.4488   35.985   6.2363   48.924   6.3482   59.644   5.2279   69.641   4.5578 -9.996166 6.935782 
1 1 1   26   10   10 o   77.787   3.9557   62.602   5.5495   58.408   10.203   64.363   6.6132   75.655   6.7434   79.920   4.1374 -4.264465 7.911496 
1 1 1   26   10   11 o   72.443   2.7855   52.885   4.0325   55.232   5.6973   50.528   5.7084   74.066   3.8461   70.819   4.0303 3.247528 5.570945 
1 1 1   26   10   12 o   58.421   3.4882   34.385   4.0058   33.718   5.1837   35.375   6.3113   57.780   4.4857   59.062   5.3430 -1.281536 6.976335 
1 1 1   26   10   13 o   65.619   2.9016   43.305   3.7891   37.598   5.2094   49.716   5.5212   61.019   4.2687   70.219   3.9315 -9.199352 5.803275 
1 1 1   26   10   14 o   94.811   2.4970   89.765   4.7019   97.455   7.1799   83.991   6.2216   98.308   3.6517   91.314   3.4067 6.993690 4.994091 
1 1 1   26   10   15 o   79.546   2.9072   63.886   4.5429   63.150   5.8813   64.974   7.1531   79.068   3.7192   80.024   4.4694 -0.9556503 5.814426 
1 1 1   26   10   16 o   63.994   2.7164   41.431   3.4701   44.625   4.9304   38.296   4.8848   66.464   3.7091   61.525   3.9697 4.938343 5.432884 
1 1 1   26   10   17 o   54.680   3.2157   30.649   3.4917   33.403   4.8225   27.615   5.0623   57.350   4.2044   52.010   4.8667 5.340530 6.431355 
1 1 1   26   10   18 o   54.972   2.9534   30.776   3.2445   32.261   4.5975   29.304   4.5793   56.315   4.0820   53.629   4.2695 2.685680 5.906837 
1 1 1   26   10   19 o   33.221   4.9833   11.925   3.2827   15.341   4.7393   8.7737   4.5513   38.299   6.1871   28.143   7.8136 10.15642 9.966619 
1 1 1   26   10   20 f   59.750   3.1764   35.502   3.6834   42.084   6.1672   31.853   4.5925   63.766   4.8358   55.735   4.1199 8.031185 6.352889 
1 1 1   26   10   21 o   26.849   5.5741   8.1631   3.1974   7.3694   4.5149   8.9617   4.5286   25.631   7.9704   28.068   7.7946 -2.436407 11.14825 
1 1 1   26   10   22 o   34.993   4.7337   13.862   3.1970   19.788   4.5690   8.1777   4.4750   43.328   5.2727   26.658   7.8631 16.66989 9.467313 
1 1 1   26   10   23 o   46.323   3.5682   22.676   3.3030   22.373   4.5676   23.007   4.7821   46.041   4.9603   46.604   5.1305 -0.5625534 7.136326 
1 1 1   26   10   24 o   67.492   3.0415   45.387   4.0069   36.293   5.0683   60.544   6.5433   58.903   4.3023   76.080   4.3003 -17.17694 6.082926 
1 1 1   26   10   25 o   39.960   6.7893   19.150   3.8853   18.648   4.1404   22.848   11.242   41.740   4.9598   38.180   12.640 3.559422 13.57857 
1 1 1   26   10   26 o   45.742   7.3774   30.285   6.6039   33.668   8.2107   24.089   11.114   53.113   7.7294   38.371   12.568 14.74206 14.75481 
1 1 1   26   10   27 o   22.590   7.1443   2.8506   6.0791  -0.0760   7.2707   9.6495   11.082   18.890   8.6155   26.290   11.399 -7.400328 14.28855 
1 1 1   26   10   28 o   31.907   7.1736   17.290   6.3099   23.091   7.6671   5.1157   11.107   40.447   9.6077   23.367   10.655 17.07980 14.34727 
1 1 1   26   11    0 o   93.648   3.5362   87.927   6.4258   84.842   8.1757   92.913   10.393   91.621   4.4846   95.676   5.4688 0.000000 0.000000 
1 1 1   26   11    1 o  170.492   2.3413  291.802   7.9834  293.416   11.317  290.202   11.264  170.962   3.3098  170.023   3.3124 0.9394379 4.682590 
1 1 1   26   11    2 o  137.397   2.2341  189.424   6.1386  192.677   8.7308  186.243   8.6326  138.565   3.1504  136.229   3.1684 2.335907 4.468134 
1 1 1   26   11    3 o  201.009   2.5274  405.734   10.159  399.097   14.194  412.704   14.545  199.328   3.5605  202.691   3.5880 -3.362625 5.054829 
1 1 1   26   11    4 o  105.874   2.2902  112.442   4.8479  108.809   6.7666  116.273   6.9488  104.117   3.2495  107.632   3.2281 -3.514679 4.580370 
1 1 1   26   11    5 o   46.596   4.2872   21.484   3.9419   17.454   5.1727   27.067   6.0879   41.489   6.2339   51.703   5.8873 -10.21467 8.574495 
1 1 1   26   11    6 o   73.827   2.9077   54.127   4.2394   50.587   5.5038   59.291   6.6476   70.924   3.8801   76.730   4.3318 -5.806580 5.815448 
1 1 1   26   11    7 o  134.609   2.3779  180.617   6.3400  172.552   8.3276  191.736   9.7782  131.095   3.1762  138.123   3.5397 -7.028168 4.755779 
1 1 1   26   11    8 o  187.157   3.1592  347.207   11.406  331.340   14.207  375.979   19.131  181.430   3.9153  192.884   4.9592 -11.45401 6.318479 
1 1 1   26   11    9 o   67.112   3.8380   46.437   4.9452   48.785   6.2741   42.585   8.0352   69.527   4.5120   64.697   6.2099 4.830627 7.675989 
1 1 1   26   11   10 o   48.571   3.5531   23.205   3.3310   21.507   4.1330   26.353   5.6271   46.163   4.4765   50.979   5.5190 -4.815708 7.106238 
1 1 1   26   11   11 o   78.739   2.5792   61.991   4.0416   58.501   5.4005   66.433   6.0936   76.252   3.5412   81.226   3.7510 -4.974358 5.158479 
1 1 1   26   11   12 o   84.919   2.5100   72.640   4.2599   74.157   5.9545   71.049   6.0968   85.841   3.4683   83.997   3.6292 1.843620 5.019985 
1 1 1   26   11   13 o   47.436   3.7861   22.874   3.5450   18.257   4.8808   28.029   5.1574   42.307   5.7682   52.564   4.9058 -10.25662 7.572282 
1 1 1   26   11   14 o  100.297   3.0042  103.698   5.5142   97.343   9.9097  106.549   6.6365   97.758   5.0685  102.836   3.2267 -5.077492 6.008430 
1 1 1   26   11   15 o   84.784   2.7631   72.656   4.6028   72.535   5.9751   72.832   7.2183   84.784   3.5237   84.783   4.2569 0.1731873E-02 5.526114 
1 1 1   26   11   16 o  112.436   2.2814  126.466   5.0809  134.638   7.8385  120.544   6.6725  115.493   3.3935  109.379   3.0502 6.114502 4.562840 
1 1 1   26   11   17 o   32.470   5.0426   11.346   3.1950   8.9006   4.3385   14.243   4.7228   28.525   7.5036   36.414   6.7384 -7.888723 10.08513 
1 1 1   26   11   18 o   47.468   3.4485   23.350   3.2379   26.431   4.4959   20.030   4.6672   50.862   4.4197   44.073   5.2948 6.788715 6.896999 
1 1 1   26   11   19 o   58.625   2.7749   35.107   3.2514   36.496   4.5945   33.714   4.6018   59.812   3.8408   57.437   4.0059 2.374493 5.549706 
1 1 1   26   11   20 o   50.318   3.8669   27.251   3.7442   23.138   5.8656   30.079   4.8641   46.657   6.2859   53.979   4.5055 -7.322506 7.733860 
1 1 1   26   11   21 o   31.858   4.9009   11.378   3.2061   17.246   4.6178   5.9182   4.4548   40.339   5.7237   23.376   7.9571 16.96282 9.801857 
1 1 1   26   11   22 o   26.837   5.7138   8.0369   3.3054   6.2997   4.2964   10.556   5.1739   23.749   7.8144   29.926   8.3383 -6.177362 11.42768 
1 1 1   26   11   23 o   39.234   4.2738   17.044   3.2343   19.020   4.4762   14.885   4.6785   42.210   5.3022   36.257   6.7042 5.953358 8.547521 
1 1 1   26   11   24 o   29.880   6.8353   12.101   4.4856   13.274   4.8806   5.7174   11.382   33.574   7.4640   26.185   11.453 7.388992 13.67066 
1 1 1   26   11   25 o   49.326   6.6004   31.404   4.6540   31.699   5.1056   29.952   11.318   54.485   4.6853   44.168   12.341 10.31738 13.20082 
1 1 1   26   11   26 o   35.781   12.457   0.0000   0.0000  ?   ?    21.134   10.954  ?   ?    35.781   12.457      ?      ? 
1 1 1   26   11   27 o   25.891   6.8602   8.5267   6.1585   16.153   7.4369  -8.1148   10.986   32.983   10.224   18.798   9.1497 14.18513 13.72034 
1 1 1   26   11   28 o   23.717   7.3378   6.2336   5.9861   2.8162   7.0533   15.034   11.318   19.730   8.7916   27.703   11.751 -7.973534 14.67552 
1 1 1   26   12    0 f  150.383   3.1915  225.258   9.4546  214.073   12.284  241.513   14.808  145.898   4.2176  154.868   4.7911 0.000000 0.000000 
1 1 1   26   12    1 o  118.771   2.2421  141.130   5.3175  132.079   7.2930  151.403   7.7696  114.717   3.1787  122.825   3.1629 -8.108109 4.484190 
1 1 1   26   12    2 o   89.979   2.4668   81.251   4.4365   79.428   6.1463   83.234   6.4103   88.929   3.4557   91.028   3.5211 -2.098541 4.933541 
1 1 1   26   12    3 o  162.069   2.3056  263.596   7.4716  259.456   10.423  267.971   10.716  160.764   3.2418  163.374   3.2795 -2.609360 4.611297 
1 1 1   26   12    4 o   59.016   3.2798   35.129   3.8689   36.459   5.4659   33.795   5.4769   60.145   4.5440   57.887   4.7307 2.257851 6.559518 
1 1 1   26   12    5 o  148.295   2.7463  223.599   7.7576  229.327   9.6731  213.275   12.987  151.127   3.2003  145.462   4.4640 5.664780 5.492627 
1 1 1   26   12    6 o   78.633   3.0758   59.735   4.6273   54.088   5.6566   71.157   8.0454   73.315   3.8577   83.950   4.7918 -10.63445 6.151683 
1 1 1   26   12    7 o   57.522   3.7608   33.635   4.3087   35.752   5.9641   31.324   6.2315   59.463   5.0150   55.582   5.6057 3.880802 7.521533 
1 1 1   26   12    8 o   62.521   3.2650   39.404   4.0778   42.165   5.8873   36.858   5.6536   64.630   4.5546   60.411   4.6793 4.219078 6.529964 
1 1 1   26   12    9 o   28.862   5.9521   8.6243   3.6969   6.5266   5.0624   11.021   5.4114   25.637   8.4824   32.088   8.3523 -6.450266 11.90429 
1 1 1   26   12   10 o   54.807   3.4258   30.316   3.7490   29.195   5.1262   31.604   5.4971   53.731   4.7702   55.884   4.9183 -2.153030 6.851656 
1 1 1   26   12   11 o   95.584   2.7973   92.992   5.1059   89.112   8.5100   95.175   6.3824   93.888   4.5320   97.280   3.2804 -3.391518 5.594656 
1 1 1   26   12   12 o   41.558   4.2879   17.675   3.5574   18.285   4.9427   17.020   5.1240   42.336   5.8374   40.781   6.2824 1.555374 8.575752 
1 1 1   26   12   13 o   41.608   4.4967   17.827   3.7132   17.679   5.5914   17.945   4.9665   41.377   6.7566   41.838   5.9354 -0.4613113 8.993359 
1 1 1   26   12   14 o   97.749   2.6636   96.025   5.1839   91.468   6.9481  101.745   7.7855   95.179   3.6501  100.320   3.8803 -5.141640 5.327266 
1 1 1   26   12   15 o   70.902   2.5842   50.740   3.6611   53.929   5.2636   47.752   5.0956   73.068   3.6018   68.736   3.7067 4.332169 5.168418 
1 1 1   26   12   16 o   51.857   3.5231   27.693   3.5871   34.352   5.1517   21.425   4.9976   58.071   4.4357   45.643   5.4747 12.42801 7.046113 
1 1 1   26   12   17 o   74.674   2.7619   56.346   4.1070   53.402   5.5077   60.033   6.1638   72.522   3.7973   76.825   4.0116 -4.303726 5.523793 
1 1 1   26   12   18 o   27.129   5.1442   8.0483   2.9726   11.176   4.2390   5.0218   4.1696   31.958   6.8317   22.301   7.6928 9.657106 10.28841 
1 1 1   26   12   19 o   60.894   2.7786   38.006   3.3625   38.432   4.5248   37.481   5.0252   61.359   3.6871   60.429   4.1579 0.9300537 5.557266 
1 1 1   26   12   20 o   42.946   4.3080   19.632   3.6684   19.271   5.5223   19.917   4.9076   42.413   6.5102   43.478   5.6437 -1.065769 8.615915 
1 1 1   26   12   21 o   29.335   5.5070   10.331   3.4626   13.463   4.5785   6.1468   5.2926   34.673   6.8460   23.996   8.6280 10.67704 11.01404 
1 1 1   26   12   22 o   50.487   3.3269   26.848   3.3412   27.887   4.5590   25.643   4.9110   51.691   4.4099   49.283   4.9825 2.407928 6.653766 
1 1 1   26   12   23 o   40.537   4.1433   17.757   3.3371   15.210   4.5815   20.635   4.8704   37.296   6.1420   43.779   5.5626 -6.482281 8.286534 
1 1 1   26   12   24 o   61.135   5.1675   38.490   4.5708   36.500   4.9464   50.121   11.958   58.974   4.1938   63.297   9.4460 -4.322605 10.33507 
1 1 1   26   12   25 o   22.720   6.6583   5.1098   4.2099   5.3535   4.6008   3.8560   10.436   21.706   8.0189   23.734   10.632 -2.027878 13.31662 
1 1 1   26   12   26 o   36.015   8.1385   18.478   6.1710   14.765   7.3474   27.369   11.370   31.920   10.205   40.109   12.681 -8.189373 16.27700 
1 1 1   26   12   27 f   42.187   7.6860   23.856   5.9990   19.293   7.0277   36.110   11.517   37.259   9.4203   47.116   12.147 -9.856396 15.37207 
1 1 1   26   13    0 o  136.498   3.2075  188.321   8.6493  192.496   11.533  182.954   13.076  138.314   4.1774  134.681   4.8684 0.000000 0.000000 
1 1 1   26   13    1 o   62.186   3.6732   38.484   4.3867   37.001   5.4394   41.243   7.4189   60.584   4.4891   63.789   5.8152 -3.205254 7.346331 
1 1 1   26   13    2 o   68.228   3.3356   48.072   4.3830   51.743   5.6289   42.419   6.9854   71.708   3.9249   64.747   5.3944 6.960579 6.671105 
1 1 1   26   13    3 o   78.444   2.8432   60.693   4.4114   53.541   5.7443   70.975   6.8875   72.936   3.9379   83.952   4.1020 -11.01608 5.686317 
1 1 1   26   13    4 o  105.882   2.3958  112.200   5.0036  109.939   6.5255  115.426   7.7948  104.632   3.1183  107.131   3.6380 -2.498688 4.791519 
1 1 1   26   13    5 o   57.434   3.7413   33.198   4.2780   29.091   5.8274   37.999   6.3003   53.585   5.4375   61.284   5.1402 -7.699093 7.482567 
1 1 1   26   13    6 o  143.644   2.7829  204.863   7.8091  194.898   9.9198  221.102   12.663  139.206   3.5630  148.082   4.2758 -8.876541 5.565739 
1 1 1   26   13    7 o   50.834   3.8905   26.183   3.9510   26.564   5.7423   25.840   5.4446   51.172   5.6108   50.497   5.3910 0.6744957 7.781023 
1 1 1   26   13    8 o   75.387   2.7693   57.237   4.1741   56.926   5.8235   57.566   5.9860   75.182   3.8730   75.591   3.9594 -0.4095535 5.538689 
1 1 1   26   13    9 o  114.446   2.2796  131.558   5.2154  126.856   7.2604  136.572   7.4967  112.333   3.2317  116.558   3.2159 -4.225319 4.559109 
1 1 1   26   13   10 o  125.446   2.3365  157.136   5.7933  165.617   9.0009  151.138   7.5697  128.268   3.5086  122.624   3.0866 5.643669 4.673058 
1 1 1   26   13   11 o   84.547   3.0384   74.183   4.8620   65.954   8.0746   78.863   6.0897   80.604   5.0088   88.489   3.4409 -7.885078 6.076813 
1 1 1   26   13   12 o   84.032   2.5567   71.401   4.2885   68.498   6.1765   74.103   5.9590   82.350   3.7501   85.713   3.4761 -3.363007 5.113383 
1 1 1   26   13   13 o   29.584   5.4740   9.2254   3.3502   12.734   4.9788   6.3222   4.5288   34.372   7.4522   24.796   8.0201 9.575689 10.94792 
1 1 1   26   13   14 o   70.446   3.1017   49.227   4.3120   43.670   5.5713   57.528   6.8095   65.632   4.2444   75.260   4.5240 -9.627975 6.203310 
1 1 1   26   13   15 o   58.003   3.0458   34.324   3.5201   35.887   4.8484   32.582   5.1189   59.454   4.0774   56.551   4.5258 2.902512 6.091686 
1 1 1   26   13   16 o   50.525   3.2933   26.376   3.2859   28.408   4.4297   23.889   4.8997   52.818   4.1933   48.233   5.0792 4.584873 6.586521 
1 1 1   26   13   17 o   87.060   2.4716   76.774   4.2909   75.424   5.8271   78.373   6.3420   86.267   3.3774   87.854   3.6094 -1.587120 4.943124 
1 1 1   26   13   18 o   74.978   2.4424   57.560   3.6197   67.865   5.1383   47.408   5.1001   81.794   3.1410   68.162   3.7411 13.63208 4.884856 
1 1 1   26   13   19 o   52.017   3.2132   27.736   3.2921   26.697   4.2660   29.266   5.1765   50.950   4.1865   53.084   4.8758 -2.134163 6.426476 
1 1 1   26   13   20 o   46.413   4.4736   21.911   3.9551   27.465   6.9802   19.285   4.8000   50.166   6.9570   42.659   5.6260 7.507626 8.947171 
1 1 1   26   13   21 o   23.215   5.7114   5.8015   3.2618   4.8505   4.4783   6.8760   4.7603   21.775   7.9259   24.656   8.2254 -2.881529 11.42271 
1 1 1   26   13   22 o   36.254   5.1761   16.786   3.5410   21.227   4.4830   9.4197   5.7738   44.737   5.0103   27.771   9.0589 16.96609 10.35211 
1 1 1   26   13   23 o   18.435   5.3152   2.1996   3.1887   4.0465   4.3570   0.0696   4.6790   20.287   7.7299   16.583   7.2976 3.703253 10.63044 
1 1 1   26   13   24 o   21.081   6.3519   3.6603   3.9381   4.4216   4.2332  -1.2367   10.737   20.407   7.6612   21.755   10.134 -1.347794 12.70377 
1 1 1   26   13   25 o   26.985   6.8992   9.3434   4.2026   9.5253   4.5607   8.3194   10.820   27.654   7.8688   26.316   11.335 1.337961 13.79832 
1 1 1   26   13   26 o   31.627   7.6186   16.580   6.2719   19.593   7.6544   10.423   10.941   36.757   10.104   26.498   11.405 10.25925 15.23713 
1 1 1   26   13   27 o   28.361   11.826   0.0000   0.0000  ?   ?    15.424   11.152  ?   ?    28.361   11.826      ?      ? 
1 1 1   26   14    0 o  103.212   4.4235  111.380   7.7990  114.289   9.0633  103.081   15.309  106.434   4.2726   99.990   7.7468 0.000000 0.000000 
1 1 1   26   14    1 o  141.159   2.5373  200.311   7.1615  195.488   9.9993  205.391   10.261  139.415   3.5862  142.902   3.5904 -3.486771 5.074586 
1 1 1   26   14    2 o   98.398   3.2644   98.774   6.1176   94.302   10.243  101.253   7.6276   96.499   5.3072  100.298   3.8024 -3.799721 6.528793 
1 1 1   26   14    3 o   78.915   3.8213   65.364   5.5331   57.107   9.6935   69.354   6.7388   74.861   6.4744   82.969   4.0610 -8.108444 7.642618 
1 1 1   26   14    4 o   79.290   2.9056   62.917   4.5898   56.115   6.2236   71.028   6.7961   74.614   4.1705   83.965   4.0470 -9.350319 5.811264 
1 1 1   26   14    5 f  109.472   2.4522  120.515   5.3419  120.421   7.9621  120.592   7.2039  109.403   3.6389  109.542   3.2882 -0.1389847 4.904462 
1 1 1   26   14    6 o   38.914   4.9853   16.498   3.6686   11.644   5.4859   20.425   4.9342   32.954   8.3178   44.874   5.4978 -11.91996 9.970591 
1 1 1   26   14    7 o  120.944   2.5707  147.206   6.2175  144.604   8.7177  149.899   8.8700  119.857   3.6367  122.032   3.6343 -2.175255 5.141370 
1 1 1   26   14    8 o   70.285   2.8577   49.802   4.0152   49.172   5.5806   50.478   5.7816   69.831   3.9958   70.739   4.0866 -0.9079742 5.715442 
1 1 1   26   14    9 o   21.843   5.9174   3.5051   3.6103   3.1954   4.8636   3.8851   5.3880   21.113   8.1331   22.572   8.5973 -1.459850 11.83474 
1 1 1   26   14   10 o   80.382   2.7610   65.980   4.3817   55.204   6.2979   76.091   6.1002   73.874   4.2626   86.890   3.5103 -13.01618 5.521941 
1 1 1   26   14   11 o   27.313   7.0160   6.0268   4.4525   9.8946   8.8420   4.7129   5.1535   31.474   11.168   23.153   8.4951 8.320471 14.03202 
1 1 1   26   14   12 o   43.966   3.8944   19.878   3.4020   21.750   4.7204   17.854   4.9073   46.200   5.1086   41.732   5.8794 4.467632 7.788837 
1 1 1   26   14   13 o   77.703   2.9149   63.958   4.3192   75.750   5.7017   48.078   6.6166   86.676   3.2891   68.730   4.8134 17.94520 5.829838 
1 1 1   26   14   14 o   56.824   3.1372   33.134   3.5341   35.943   4.8376   29.919   5.1755   59.508   4.0647   54.140   4.7798 5.368107 6.274372 
1 1 1   26   14   15 o   54.167   3.1205   29.705   3.3678   27.136   4.5363   32.860   5.0271   51.581   4.3972   56.753   4.4289 -5.172321 6.241076 
1 1 1   26   14   16 o   74.492   2.4705   56.383   3.6669   62.154   5.1992   50.671   5.1725   78.343   3.3182   70.641   3.6611 7.702103 4.941051 
1 1 1   26   14   17 o   31.684   5.0942   11.457   3.1993   13.486   4.1378   8.4421   5.0448   35.898   5.7632   27.470   8.4016 8.428560 10.18832 
1 1 1   26   14   18 o   39.985   4.2220   16.761   3.3602   15.552   4.4915   18.297   5.0640   38.405   5.8475   41.565   6.0917 -3.159676 8.444094 
1 1 1   26   14   19 o   64.358   3.6703   47.015   4.1000   52.209   4.9191   35.197   7.4203   71.503   3.4398   57.213   6.4848 14.28933 7.340611 
1 1 1   26   14   20 o   50.091   4.9007   29.717   4.2572   21.639   7.1628   34.129   5.2937   42.954   8.6415   57.228   4.6251 -14.27433 9.801373 
1 1 1   26   14   21 o   56.586   3.1741   33.511   3.5823   33.315   4.8842   33.740   5.2700   56.499   4.3223   56.673   4.6494 -0.1737671 6.348207 
1 1 1   26   14   22 o   64.070   3.0937   42.848   3.9520   40.917   5.3419   45.183   5.8738   62.552   4.2700   65.589   4.4777 -3.037067 6.187316 
1 1 1   26   14   23 o   61.639   3.7319   41.102   4.3097   41.286   5.2763   40.733   7.4703   62.678   4.2091   60.599   6.1637 2.079041 7.463770 
1 1 1   26   14   24 o   21.924   6.6192   4.0188   4.0132   4.0373   4.3166   3.9014   10.896   19.874   7.6608   23.975   10.797 -4.101141 13.23842 
1 1 1   26   14   25 o   36.040   6.8911   17.536   4.4002   17.249   4.8098   19.011   10.896   38.941   6.1758   33.139   12.321 5.801605 13.78222 
1 1 1   26   14   26 o   35.225   7.9300   20.133   6.2469   20.284   7.5712   19.811   11.056   37.595   9.9231   32.855   12.372 4.739182 15.85991 
1 1 1   26   15    0 o   20.246   8.8688   3.8594   5.5964   3.7021   6.1762   4.5811   13.230   17.484   10.374   23.008   14.387 0.000000 0.000000 
1 1 1   26   15    1 o   85.425   2.7326   73.420   4.6604   74.502   6.8170   72.470   6.3858   86.000   3.9633   84.850   3.7630 1.150719 5.465211 
1 1 1   26   15    2 o   64.659   3.2755   42.331   4.2012   41.399   6.3204   43.069   5.6234   63.976   4.9397   65.343   4.3030 -1.367123 6.551062 
1 1 1   26   15    3 o   54.471   3.6858   30.042   4.0103   30.325   5.8303   29.789   5.5250   54.697   5.3296   54.244   5.0927 0.4536095 7.371595 
1 1 1   26   15    4 o  121.029   2.3929  146.712   5.7485  151.975   8.7453  142.707   7.6280  122.897   3.5580  119.161   3.2007 3.736107 4.785799 
1 1 1   26   15    5 o   89.476   2.5537   80.617   4.5639   75.435   6.4194   85.914   6.4900   86.551   3.7084   92.400   3.5119 -5.849411 5.107429 
1 1 1   26   15    6 o  121.517   2.3880  148.886   5.7736  144.989   8.5498  152.154   7.8282  120.011   3.5621  123.023   3.1816 -3.012146 4.776081 
1 1 1   26   15    7 o   64.463   4.4782   44.010   5.2557   38.523   9.3234   46.566   6.3630   61.097   7.6300   67.830   4.6904 -6.733624 8.956388 
1 1 1   26   15    8 o  140.041   2.8949  194.071   7.3511  207.682   13.879  188.764   8.6668  143.103   4.8491  136.979   3.1635 6.123352 5.789834 
1 1 1   26   15    9 o   68.828   2.8648   47.811   3.9366   46.340   5.3791   49.506   5.7765   67.706   3.9724   69.950   4.1290 -2.244125 5.729624 
1 1 1   26   15   10 o  108.410   2.5335  120.437   5.3720  108.669   8.2758  129.005   7.0619  103.641   3.9925  113.178   3.1198 -9.536743 5.066927 
1 1 1   26   15   11 o   97.540   3.2852  108.040   5.6227   68.152   9.4683  129.769   6.9884   81.557   5.8048  113.524   3.0779 -31.96732 6.570305 
1 1 1   26   15   12 o   60.482   3.3412   37.097   3.9369   36.677   5.0176   37.770   6.3500   60.153   4.1706   60.811   5.2211 -0.6578636 6.682331 
1 1 1   26   15   13 o   86.110   2.3213   74.157   3.9687   88.040   5.9143   62.786   5.3527   93.399   3.1662   78.820   3.3955 14.57899 4.642615 
1 1 1   26   15   14 o   33.823   4.9357   12.332   3.2252   11.010   4.3991   13.867   4.7424   31.789   7.1003   35.857   6.8578 -4.068409 9.871317 
1 1 1   26   15   15 o   50.884   4.2754   30.130   3.7224   36.660   4.6924   19.044   6.1139   60.027   3.9086   41.742   7.6051 18.28532 8.550715 
1 1 1   26   15   16 o   74.888   2.9271   60.897   4.1088   73.877   5.3882   42.862   6.3514   85.371   3.1558   64.405   4.9308 20.96613 5.854198 
1 1 1   26   15   17 o   62.388   3.0613   38.331   3.6581   34.438   4.4758   46.161   6.3483   58.009   3.8579   66.766   4.7541 -8.756676 6.122509 
1 1 1   26   15   18 o   43.937   3.7533   20.612   3.2172   22.538   4.2548   18.040   4.9163   46.645   4.5609   41.228   5.9623 5.416752 7.506666 
1 1 1   26   15   19 o   53.582   3.3730   30.086   3.6002   31.760   4.9778   28.250   5.2132   55.274   4.5028   51.890   5.0233 3.384342 6.746042 
1 1 1   26   15   20 o   63.137   3.6902   43.410   4.2890   38.980   7.4715   45.587   5.2380   59.895   6.2371   66.378   3.9456 -6.482864 7.380327 
1 1 1   26   15   21 o   33.179   5.2324   12.865   3.3874   13.272   4.7600   12.448   4.8217   33.810   7.2488   32.547   7.5476 1.262295 10.46478 
1 1 1   26   15   22 f   15.608   4.9419  -0.8375   3.2030   0.1435   4.5080  -1.8375   4.5516   16.342   7.1774   14.873   6.7952 1.469112 9.883801 
1 1 1   26   15   23 o   57.097   5.9201   47.142   4.9034   55.149   5.7259   25.118   9.4960   72.496   3.9491   41.697   11.162 30.79925 11.84027 
1 1 1   26   15   24 o   46.639   6.6951   30.632   4.5837   31.863   5.0310   24.619   11.120   54.572   4.6095   38.707   12.572 15.86453 13.39025 
1 1 1   26   15   25 o   23.484   6.5022   6.9964   4.1649   7.8089   4.5531   2.8315   10.308   24.616   8.0444   22.352   10.218 2.264563 13.00445 
1 1 1   26   15   26 o   20.930   6.7230   3.2900   5.7965   3.1033   6.9318   3.7242   10.570   19.908   8.8078   21.952   10.159 -2.044102 13.44594 
1 1 1   26   16    0 o   26.596   8.1366   11.116   5.2360   14.341   6.2281   3.3408   9.6697   33.435   10.617   19.757   12.333 0.000000 0.000000 
1 1 1   26   16    1 o   23.696   6.1142   4.6664   3.7792   3.3546   5.0405   6.3504   5.7113   21.552   8.2844   25.840   8.9947 -4.287611 12.22849 
1 1 1   26   16    2 o   81.487   2.7371   66.850   4.4574   68.769   6.4606   65.107   6.1577   82.595   3.9110   80.379   3.8304 2.215904 5.474277 
1 1 1   26   16    3 o   54.004   3.6599   29.627   3.9466   28.254   5.6474   30.938   5.5174   52.753   5.3527   55.256   4.9927 -2.503017 7.319734 
1 1 1   26   16    4 o   75.262   2.6510   56.465   3.9689   64.264   5.9780   50.318   5.3074   79.860   3.7428   70.664   3.7554 9.196205 5.302025 
1 1 1   26   16    5 o   75.942   3.1534   60.001   4.5785   65.063   5.8411   51.934   7.3732   80.360   3.6344   71.525   5.1543 8.834259 6.306759 
1 1 1   26   16    6 o  104.948   2.5579  109.346   5.2338  103.879   6.6233  118.437   8.5404  101.587   3.2599  108.309   3.9426 -6.721565 5.115779 
1 1 1   26   16    7 f   73.446   3.4658   54.338   4.6317   53.644   5.4945   56.040   8.6100   72.887   3.7692   74.005   5.8172 -1.117355 6.931581 
1 1 1   26   16    8 o  157.114   2.9611  241.800   9.0299  283.774   15.102  218.443   11.266  167.216   4.5157  147.013   3.8315 20.20358 5.922168 
1 1 1   26   16    9 o   90.145   2.4468   82.084   4.3802   80.984   6.5722   82.962   5.8754   89.553   3.6695   90.738   3.2376 -1.184669 4.893542 
1 1 1   26   16   10 o   30.469   5.1660   9.9211   3.4794   15.819   4.8537   3.6864   4.9905   39.217   6.1883   21.722   8.2739 17.49539 10.33208 
1 1 1   26   16   11 o   20.508   5.7186   0.8165   3.3910  -1.7262   4.0542   6.7377   6.1869   14.669   6.5969   26.348   9.3429 -11.67905 11.43714 
1 1 1   26   16   12 o   64.684   3.6428   43.045   4.6922   40.926   6.8505   44.918   6.4400   63.091   5.4291   66.277   4.8584 -3.186184 7.285540 
1 1 1   26   16   13 o   72.134   3.0531   53.106   4.2697   52.796   6.9312   53.295   5.4203   71.793   4.8273   72.476   3.7393 -0.6836243 6.106154 
1 1 1   26   16   14 o   56.821   2.9712   32.608   3.3589   29.486   4.4852   36.595   5.0685   53.764   4.1712   59.878   4.2323 -6.114468 5.942346 
1 1 1   26   16   15 o   48.000   3.3383   23.800   3.1961   24.811   4.4270   22.700   4.6190   49.131   4.5053   46.870   4.9275 2.260796 6.676689 
1 1 1   26   16   16 o   19.045   5.3631   1.5328   3.1700  -0.9919   4.1167   5.2105   4.9686   15.149   6.7344   22.940   8.3487 -7.791340 10.72626 
1 1 1   26   16   17 o   30.866   5.2751   11.642   3.3279   14.257   4.0934   6.5444   5.7154   36.804   5.5610   24.927   8.9657 11.87700 10.55028 
1 1 1   26   16   18 o   57.072   3.0795   33.220   3.4564   30.914   4.4395   36.767   5.5075   54.734   4.0556   59.410   4.6352 -4.676331 6.158926 
1 1 1   26   16   19 o   33.877   5.1456   13.160   3.3927   10.818   4.7329   15.635   4.8659   30.432   7.7527   37.322   6.7678 -6.890789 10.29118 
1 1 1   26   16   20 o   34.849   7.8962   0.0000   0.0000  ?   ?    14.387   5.3770  ?   ?    34.849   7.8962      ?      ? 
1 1 1   26   16   21 o   50.467   3.5612   27.189   3.5768   30.431   5.0993   24.048   5.0183   53.602   4.7566   47.331   5.3013 6.271622 7.122430 
1 1 1   26   16   22 o   19.217   5.3979   3.2629   3.1464   4.4443   4.3006   1.9023   4.6154   20.501   7.7170   17.933   7.5498 2.568193 10.79586 
1 1 1   26   16   23 o   21.567   6.0382   4.9054   3.8072   5.7544   4.5561   2.9407   6.9310   22.206   8.0031   20.928   9.0437 1.277155 12.07632 
1 1 1   26   16   24 o   47.172   5.1333   24.487   4.8430   24.487   4.8430  ?   ?    47.172   5.1333  ?   ?       ?      ? 
1 1 1   26   16   25 o   19.167   6.1423   1.7839   4.0924   2.1460   4.4329  -0.3053   10.647   17.436   7.3726   20.897   9.8263 -3.461601 12.28462 
1 1 1   26   17    0 o  112.227   3.3319  125.769   7.2150  120.967   9.0558  134.115   11.939  109.467   4.1493  114.988   5.2142 0.000000 0.000000 
1 1 1   26   17    1 o   82.556   2.7303   69.079   4.4793   72.004   6.0844   65.618   6.6187   84.521   3.5993   80.591   4.1064 3.930313 5.460512 
1 1 1   26   17    2 o   58.375   3.8674   34.115   4.3067   32.784   5.2977   36.708   7.3952   56.872   4.6576   59.877   6.1754 -3.004375 7.734876 
1 1 1   26   17    3 o   73.770   3.2799   55.085   4.6720   54.804   5.8813   55.565   7.6913   73.647   3.9929   73.892   5.2045 -0.2444763 6.559702 
1 1 1   26   17    4 o   50.293   4.8148   28.262   4.2613   32.071   5.2925   21.241   7.1851   56.204   4.7083   44.382   8.4001 11.82187 9.629679 
1 1 1   26   17    5 o   73.234   3.4173   53.176   4.6035   51.167   5.4734   58.032   8.5102   71.152   3.8463   75.317   5.6496 -4.164642 6.834608 
1 1 1   26   17    6 o   94.594   2.9463   89.426   5.1031   87.694   6.0702   93.600   9.4236   93.285   3.2536   95.904   4.9130 -2.619339 5.892676 
1 1 1   26   17    7 o  121.379   3.0277  149.697   7.2903  152.697   9.7687  145.926   10.953  122.866   3.9754  119.893   4.5677 2.973000 6.055364 
1 1 1   26   17    8 o   84.727   4.5824   76.291   5.8559   77.601   6.4750   70.405   13.723   87.650   3.6937   81.805   8.3876 5.845444 9.164841 
1 1 1   26   17    9 o  107.146   2.8658  111.578   5.5308  105.868   6.4598  127.260   10.705  102.491   3.1514  111.801   4.7875 -9.310425 5.731588 
1 1 1   26   17   10 o   70.733   3.6677   50.499   4.5814   49.670   5.3311   52.839   8.9596   70.024   3.8066   71.443   6.2705 -1.418633 7.335465 
1 1 1   26   17   11 o   73.036   3.4425   50.961   4.3666   47.569   4.9822   62.199   9.0686   68.519   3.6356   77.553   5.8467 -9.033470 6.884921 
1 1 1   26   17   12 o   49.000   3.5624   25.862   3.2990   29.864   4.2664   19.910   5.2027   54.200   3.9358   43.800   5.9391 10.39985 7.124885 
1 1 1   26   17   13 o   87.377   2.3171   77.282   4.0412   84.130   5.7964   70.805   5.6371   91.174   3.1787   83.580   3.3723 7.593872 4.634281 
1 1 1   26   17   14 o   81.908   2.2803   67.695   3.7251   62.497   5.0522   73.887   5.5143   78.484   3.2186   85.333   3.2311 -6.848213 4.560616 
1 1 1   26   17   15 o   26.043   5.4946   7.0395   3.1485   4.4209   4.0830   10.881   4.9451   21.179   7.5818   30.906   7.9549 -9.727180 10.98926 
1 1 1   26   17   16 f   31.709   5.1082   11.058   3.1484   9.3135   4.1244   13.494   4.8737   28.743   7.1865   34.675   7.2614 -5.932318 10.21635 
1 1 1   26   17   17 o   57.045   3.4478   34.364   3.7136   35.108   4.5934   32.958   6.3097   58.384   3.9338   55.705   5.6635 2.678463 6.895616 
1 1 1   26   17   18 o   46.387   4.6478   22.087   4.1824   30.296   6.9945   17.518   5.2180   52.660   6.6411   40.113   6.5041 12.54778 9.295625 
1 1 1   26   17   19 o   44.023   5.3105   25.066   4.0218   14.572   6.7674   30.797   5.0006   33.926   9.5635   54.121   4.6199 -20.19552 10.62091 
1 1 1   26   17   20 o   30.111   5.2813   11.943   3.7956   2.1268   6.3927   17.287   4.7170   20.395   8.7464   39.827   5.9218 -19.43228 10.56253 
1 1 1   26   17   21 o   31.852   5.3771   13.010   3.6122   7.3218   5.6810   16.870   4.6802   24.641   8.9311   39.062   5.9907 -14.42101 10.75420 
1 1 1   26   17   22 o   24.724   6.2240   7.5518   3.7409   7.5754   4.5136   7.5000   6.6858   24.751   8.0067   24.697   9.5312 0.5398178E-01 12.44793 
1 1 1   26   17   23 o   16.461   5.3152  -0.6523   3.6635   0.0735   4.3514  -2.4187   6.7889   15.691   6.9556   17.232   8.0390 -1.541441 10.63042 
1 1 1   26   17   24 o   35.586   6.1063   19.680   4.2641   22.022   4.7848   10.641   9.4001   44.503   5.3757   26.669   10.966 17.83416 12.21254 
1 1 1   26   18    0 f   23.400   8.3022   8.5894   5.1261   10.928   6.2963   3.9921   8.8281   27.325   11.503   19.474   11.974 0.000000 0.000000 
1 1 1   26   18    1 o   63.399   3.5866   41.285   4.3088   42.042   5.3356   39.866   7.3059   64.437   4.1402   62.361   5.8577 2.076225 7.173128 
1 1 1   26   18    2 o   79.724   2.9935   63.273   4.5814   60.563   5.6734   68.352   7.7671   77.443   3.6630   82.006   4.7357 -4.562294 5.986999 
1 1 1   26   18    3 o   41.943   4.0847   17.894   3.4023   21.131   5.0233   15.151   4.6245   45.465   5.5243   38.420   6.0183 7.045033 8.169355 
1 1 1   26   18    4 o   42.286   4.2435   18.334   3.5674   18.198   4.7846   18.504   5.3533   42.167   5.6734   42.405   6.3121 -0.2380219 8.487006 
1 1 1   26   18    5 o   61.547   3.7881   39.157   4.5011   40.681   5.7363   36.715   7.2609   63.306   4.5306   59.788   6.0722 3.517433 7.576126 
1 1 1   26   18    6 f   45.615   4.1564   21.427   3.7743   23.528   5.3054   19.274   5.3707   47.954   5.5317   43.276   6.2051 4.677837 8.312868 
1 1 1   26   18    7 o   83.237   2.5048   70.068   4.1637   71.918   5.7833   68.077   5.9994   84.406   3.4259   82.068   3.6552 2.337814 5.009665 
1 1 1   26   18    8 o   61.359   3.5911   38.146   4.1544   37.416   5.0700   39.636   7.2477   60.698   4.1764   62.019   5.8431 -1.321037 7.182219 
1 1 1   26   18    9 o   86.550   2.5934   75.858   4.3704   75.719   5.5770   76.078   7.0354   86.577   3.2208   86.523   4.0656 0.5377197E-01 5.186800 
1 1 1   26   18   10 o   60.890   3.1101   38.426   3.7235   43.054   5.0495   32.911   5.5126   65.106   3.8779   56.673   4.8635 8.433578 6.220287 
1 1 1   26   18   11 o   21.065   6.1746   1.3201   3.8437  -0.0390   4.4934   5.0271   7.4209   16.861   7.2837   25.270   9.9725 -8.408983 12.34922 
1 1 1   26   18   12 o   31.404   6.3280   11.068   4.3558   15.200   6.1936   7.0245   6.1270   36.656   8.5893   26.151   9.2951 10.50511 12.65606 
1 1 1   26   18   13 o   20.614   5.6701   3.3809   3.2652   3.2535   4.0976   3.6026   5.4042   19.670   7.4959   21.558   8.5094 -1.887403 11.34011 
1 1 1   26   18   14 o   29.479   5.2430   9.8488   3.0870   10.492   4.1684   9.0676   4.5939   30.690   6.9513   28.267   7.8508 2.423006 10.48596 
1 1 1   26   18   15 o   39.402   4.3560   17.201   3.2102   19.050   4.1783   14.537   5.0151   42.771   4.8846   36.032   7.2138 6.738121 8.711965 
1 1 1   26   18   16 o   57.284   3.0534   34.035   3.4676   34.264   4.6222   33.739   5.2443   57.643   4.0094   56.924   4.6064 0.7185555 6.106843 
1 1 1   26   18   17 o   34.557   5.1459   14.440   3.3470   16.632   4.1597   10.414   5.6365   39.652   5.2453   29.463   8.8548 10.18906 10.29181 
1 1 1   26   18   18 o   43.455   3.9093   20.195   3.3869   19.359   4.5788   21.204   5.0328   42.544   5.3812   44.365   5.6720 -1.821365 7.818525 
1 1 1   26   18   19 o   20.609   5.6138   4.0681   3.2814   3.2673   4.7147   4.8205   4.5698   19.747   7.8980   21.472   7.9799 -1.724766 11.22755 
1 1 1   26   18   20 o   24.142   6.1766   7.0236   3.8177   4.2671   7.2451   8.0831   4.4919   22.505   9.4662   25.778   7.9368 -3.273464 12.35318 
1 1 1   26   18   21 f   22.355   5.4150   5.9259   2.9164   6.2069   3.8901   5.5652   4.4070   22.790   7.4357   21.921   7.8740 0.8694820 10.82999 
1 1 1   26   18   22 o   20.793   5.7153   4.6178   3.5345   6.3071   4.1579   0.2180   6.7105   22.825   7.6874   18.761   8.4593 4.064421 11.43050 
1 1 1   26   18   23 o   25.700   6.3513   8.5095   3.7816   7.7584   4.5068   10.296   6.9515   24.570   8.0034   26.830   9.8642 -2.260294 12.70264 
1 1 1   26   18   24 o   24.045   6.5837   8.0854   4.1250   8.3808   4.4995   6.5289   10.327   24.921   7.9875   23.168   10.468 1.752472 13.16732 
1 1 1   26   19    0 o   41.379   9.7992   23.194   7.1042   22.420   11.862   23.627   8.8712   38.933   15.694   43.825   11.738 0.000000 0.000000 
1 1 1   26   19    1 o   48.815   5.4896   25.901   4.3560   26.471   4.9993   24.103   8.8771   50.984   4.9028   46.647   9.8237 4.337032 10.97921 
1 1 1   26   19    2 o   49.138   4.6359   25.518   4.0150   41.702   6.0475   12.762   5.3689   64.027   4.7226   34.249   7.9789 29.77819 9.271759 
1 1 1   26   19    3 o   72.889   2.8581   53.942   4.1538   51.867   6.0416   55.802   5.7203   71.513   4.2241   74.265   3.8513 -2.751167 5.716250 
1 1 1   26   19    4 o   73.050   2.8113   53.785   4.0941   57.521   6.0949   50.713   5.5266   75.332   4.0454   70.767   3.9048 4.565964 5.622509 
1 1 1   26   19    5 o   56.137   3.3827   31.416   3.7542   26.634   4.9043   38.186   5.8346   51.091   4.7996   61.183   4.7681 -10.09235 6.765440 
1 1 1   26   19    6 o   49.522   3.8068   25.081   3.7147   24.531   4.8329   25.876   5.8068   48.967   4.9349   50.077   5.7978 -1.110317 7.613670 
1 1 1   26   19    7 o   51.655   3.7321   28.045   3.7337   30.547   4.8626   24.451   5.8279   54.730   4.4424   48.580   5.9983 6.150650 7.464182 
1 1 1   26   19    8 o   84.600   2.8767   71.835   4.5376   70.150   5.4732   75.540   8.1151   83.286   3.2858   85.915   4.7227 -2.629417 5.753307 
1 1 1   26   19    9 o   62.204   3.0196   39.856   3.6912   41.837   4.8679   37.175   5.6618   64.171   3.7929   60.237   4.6996 3.934292 6.039263 
1 1 1   26   19   10 o   63.134   2.9290   41.215   3.6484   46.375   5.0048   35.362   5.3298   67.536   3.7053   58.732   4.5374 8.803547 5.858081 
1 1 1   26   19   11 o   18.083   5.2533   1.5342   3.0891   2.7408   4.1611   0.0528   4.6108   19.144   7.4921   17.021   7.3660 2.122414 10.50665 
1 1 1   26   19   12 o   30.480   5.8283   9.8221   3.6500   14.984   5.9472   6.7029   4.6231   36.185   8.3765   24.775   8.1061 11.41061 11.65650 
1 1 1   26   19   13 o   37.199   4.2087   14.555   3.1159   13.845   4.1692   15.452   4.6897   36.245   5.7514   38.153   6.1460 -1.907841 8.417350 
1 1 1   26   19   14 o   16.721   5.2235  -0.2890   3.2972   0.5353   3.9964  -2.0463   5.8352   16.246   6.9396   17.195   7.8092 -0.9492741 10.44707 
1 1 1   26   19   15 o   62.528   2.7141   40.127   3.3681   39.467   4.4790   40.986   5.1094   62.039   3.6099   63.017   4.0539 -0.9784966 5.428215 
1 1 1   26   19   16 o   23.875   5.8074   5.9368   3.2343   4.7340   3.9869   8.2522   5.5315   21.213   7.5022   26.536   8.8667 -5.322971 11.61474 
1 1 1   26   19   17 o   70.752   2.9607   52.179   4.0735   52.209   5.1972   52.132   6.5594   71.120   3.6538   70.383   4.6598 0.7365875 5.921489 
1 1 1   26   19   18 o   26.189   6.0019   8.0138   3.5658   6.5659   4.6527   10.075   5.5510   23.826   8.1319   28.551   8.8296 -4.724840 12.00377 
1 1 1   26   19   19 o   45.967   3.7951   22.894   3.4394   18.415   4.7716   27.738   4.9622   40.969   5.8234   50.965   4.8682 -9.996269 7.590216 
1 1 1   26   19   20 o   27.409   6.2839   9.8595   3.8449   8.4345   7.3154   10.403   4.5194   25.736   9.9620   29.082   7.6623 -3.346266 12.56788 
1 1 1   26   19   21 f   23.808   5.8241   7.1403   3.6157   9.2458   4.4518   3.0598   6.1974   27.252   7.7807   20.364   8.6684 6.887836 11.64816 
1 1 1   26   19   22 f   22.110   6.3177   5.4501   4.4645   7.7439   5.9636   2.5257   6.7337   24.252   9.0955   19.967   8.7707 4.285046 12.63540 
1 1 1   26   19   23 o   31.366   6.0873   13.822   3.8381   14.300   4.5785   12.690   7.0395   34.047   6.9643   28.685   9.9860 5.361399 12.17457 
1 1 1   26   20    0 o  108.988   4.9928   0.0000   0.0000  ?   ?   120.944   10.834  ?   ?   108.988   4.9928 0.000000 0.000000 
1 1 1   26   20    1 o   77.159   3.8313   62.520   5.4605   57.644   9.5811   64.866   6.6454   74.445   6.4350   79.873   4.1600 -5.427742 7.662595 
1 1 1   26   20    2 o   47.190   3.9302   23.036   3.6793   23.780   4.9524   22.120   5.4967   48.144   5.1433   46.237   5.9441 1.907150 7.860395 
1 1 1   26   20    3 o   27.948   5.7951   8.4628   3.6072   11.479   5.0185   5.2393   5.1886   32.289   7.8388   23.607   8.5373 8.681969 11.59021 
1 1 1   26   20    4 o   99.642   2.3917  100.391   4.7476   99.820   6.4281  101.075   7.0421   99.380   3.2341   99.903   3.5245 -0.5236664 4.783431 
1 1 1   26   20    5 o   62.007   3.1279   39.314   3.8430   39.825   5.1198   38.655   5.8161   62.559   4.0920   61.455   4.7319 1.103867 6.255854 
1 1 1   26   20    6 o   60.566   3.1992   38.447   3.7645   43.178   4.9882   32.188   5.7378   65.193   3.8257   55.940   5.1286 9.253376 6.398339 
1 1 1   26   20    7 o   35.644   4.7467   13.929   3.2556   17.467   4.5173   10.105   4.6962   41.088   5.4971   30.200   7.7398 10.88741 9.493318 
1 1 1   26   20    8 o   46.921   3.7693   22.420   3.5027   20.191   4.5794   25.564   5.4374   44.201   5.1803   49.641   5.4768 -5.439857 7.538572 
1 1 1   26   20    9 o   38.554   4.3305   16.090   3.1933   18.479   4.3747   13.367   4.6719   42.208   5.1824   34.901   6.9394 7.306099 8.661005 
1 1 1   26   20   10 f   58.172   2.9736   34.767   3.4540   35.104   4.7654   34.395   5.0134   58.517   4.0718   57.828   4.3348 0.6885605 5.947268 
1 1 1   26   20   11 o   69.400   2.4946   48.967   3.4569   45.849   4.7394   52.511   5.0534   67.044   3.5345   71.755   3.5213 -4.710899 4.989193 
1 1 1   26   20   12 o   39.647   5.0264   17.161   3.8155   17.931   6.0639   16.656   4.9091   39.760   7.9065   39.534   6.2087 0.2252922 10.05288 
1 1 1   26   20   13 o   18.938   5.3535   2.5894   3.0822   3.2904   4.0859   1.6638   4.6949   19.463   7.4653   18.412   7.6754 1.050896 10.70709 
1 1 1   26   20   14 f   37.380   4.5647   15.942   3.2022   19.255   4.2858   11.754   4.8179   42.834   5.0028   31.927   7.6367 10.90702 9.129491 
1 1 1   26   20   15 o   20.862   5.6883   4.0714   3.2929   4.4400   4.0811   3.3837   5.5743   20.815   7.5672   20.909   8.4950 -0.9337234E-01 11.37666 
1 1 1   26   20   16 o   28.320   5.4430   10.227   3.3378   12.661   4.1140   5.5397   5.7098   33.552   6.3614   23.088   8.8338 10.46429 10.88596 
1 1 1   26   20   17 o   48.908   4.0775   26.860   3.8140   32.287   5.1306   20.156   5.7023   55.313   4.6378   42.504   6.7079 12.80858 8.155072 
1 1 1   26   20   18 o   19.491   5.0301   2.2983   3.1653   7.8351   4.2998  -4.2524   4.6769   25.459   7.7505   13.523   6.4139 11.93538 10.06023 
1 1 1   26   20   19 o   28.705   5.1745   9.7304   3.2088   4.9825   4.3468   15.416   4.7567   21.126   7.7964   36.285   6.8057 -15.15955 10.34899 
1 1 1   26   20   20 o   42.735   5.0106   19.409   3.9973   27.107   7.4497   16.297   4.7370   47.463   7.8479   38.007   6.2317 9.456432 10.02116 
1 1 1   26   20   21 o   30.647   5.0845   13.703   3.8636   20.117   4.7480   1.1300   6.6472   42.353   5.6052   18.941   8.4848 23.41229 10.16905 
1 1 1   26   20   22 o   25.195   6.0655   8.8870   3.7502   10.036   4.5635   6.4973   6.5815   27.667   7.8708   22.723   9.2311 4.944763 12.13107 
1 1 1   26   21    0 o   14.841   6.9257  -2.5304   4.7712  -6.0962   5.8319   4.6872   8.2972   10.255   7.2855   19.427   11.781 0.000000 0.000000 
1 1 1   26   21    1 o   36.670   5.8178   14.917   3.9812   14.882   6.8925   14.934   4.8771   36.155   9.4334   37.186   6.8115 -1.031204 11.63554 
1 1 1   26   21    2 o   52.910   3.3691   28.700   3.5631   28.355   4.9426   29.072   5.1412   52.598   4.6985   53.222   4.8300 -0.6246185 6.738279 
1 1 1   26   21    3 o  102.603   2.2484  106.495   4.6126  109.921   6.5578  103.141   6.4892  104.249   3.1452  100.957   3.2139 3.291473 4.496824 
1 1 1   26   21    4 f   60.717   2.9122   37.623   3.5195   42.534   5.0513   32.991   4.9065   64.629   3.9079   56.806   4.3187 7.822815 5.824327 
1 1 1   26   21    5 o   46.860   3.5592   22.662   3.3351   22.609   4.6716   22.717   4.7629   46.816   4.9893   46.903   5.0774 -0.8629227E-01 7.118467 
1 1 1   26   21    6 o   16.340   5.0114  -0.2979   3.0784   1.1759   4.2636  -1.9027   4.4493   17.548   7.3146   15.132   6.8522 2.415127 10.02277 
1 1 1   26   21    7 f   41.582   4.0912   18.262   3.3715   15.856   4.8306   20.547   4.7079   38.737   6.2352   44.428   5.2984 -5.690895 8.182373 
1 1 1   26   21    8 o   39.016   4.1196   16.356   3.0888   13.536   4.4078   19.078   4.3296   35.191   6.5077   42.841   5.0531 -7.649685 8.239158 
1 1 1   26   21    9 o   19.249   5.3376   2.8138   2.9963   2.3749   4.1354   3.2988   4.3474   18.565   7.4071   19.934   7.6872 -1.368200 10.67510 
1 1 1   26   21   10 o   52.239   3.0729   28.157   3.2076   26.635   4.5067   29.720   4.5663   50.773   4.4381   53.704   4.2514 -2.931366 6.145783 
1 1 1   26   21   11 o   37.058   4.5727   15.568   3.1949   19.498   4.3587   11.004   4.6969   43.145   5.0512   30.971   7.6239 12.17441 9.145381 
1 1 1   26   21   12 o   88.450   3.1009   76.888   4.9309   91.264   9.6287   71.777   5.7408   93.134   5.1693   83.767   3.4266 9.367073 6.201871 
1 1 1   26   21   13 o   58.172   2.8848   34.998   3.3444   34.815   4.5390   35.215   4.9466   58.087   3.9071   58.258   4.2454 -0.1712074 5.769636 
1 1 1   26   21   14 o   19.271   5.2521   2.8963   3.0727   5.5086   4.1438  -0.2947   4.5799   22.302   7.6713   16.240   7.1756 6.062086 10.50422 
1 1 1   26   21   15 f   70.020   2.6378   50.738   3.6694   50.975   4.9250   50.443   5.5015   70.342   3.5007   69.697   3.9467 0.6447678 5.275578 
1 1 1   26   21   16 o   35.382   4.9585   14.914   3.4616   22.383   4.9157   7.5663   4.8756   45.600   5.3901   25.164   8.3244 20.43553 9.917088 
1 1 1   26   21   17 o   47.601   5.0815   24.778   4.1319   23.134   4.7727   29.697   8.2555   46.310   5.1531   48.892   8.7597 -2.582333 10.16301 
1 1 1   26   21   18 o   33.331   4.9171   12.892   3.2446   9.0550   4.3811   17.553   4.8285   27.073   7.7151   39.589   6.0983 -12.51591 9.834170 
1 1 1   26   21   19 o   17.993   5.1225   1.9241   3.1060   5.2423   4.2510  -1.8763   4.5494   21.367   7.7275   14.619   6.7266 6.747763 10.24509 
1 1 1   26   21   20 o   25.201   6.6903   8.4492   4.5323   10.519   7.0085   6.9612   5.9421   27.018   9.9073   23.384   8.9935 3.634119 13.38051 
1 1 1   26   21   21 o   26.379   6.4654   9.9893   4.0423   10.545   4.5449   7.8846   8.8438   28.504   7.7638   24.255   10.341 4.249472 12.93082 
1 1 1   26   22    0 o   51.159   5.7839   29.968   4.8507   31.531   5.9090   26.738   8.4939   54.786   5.4930   47.533   10.180 0.000000 0.000000 
1 1 1   26   22    1 o   26.207   5.2730   7.2098   3.1575   3.0872   4.3423   11.835   4.5994   19.776   7.6710   32.639   7.2371 -12.86356 10.54608 
1 1 1   26   22    2 o   24.052   6.2168   5.1460   3.6257   7.8269   6.7066   4.0390   4.3098   27.160   9.7177   20.944   7.7564 6.215281 12.43363 
1 1 1   26   22    3 o   35.826   4.6283   13.911   3.2309   12.706   4.6553   15.031   4.4877   33.857   7.1019   37.794   5.9369 -3.937370 9.256599 
1 1 1   26   22    4 o   54.266   3.0584   30.282   3.3191   30.840   4.7281   29.740   4.6604   54.762   4.3169   53.771   4.3336 0.9915085 6.116832 
1 1 1   26   22    5 o   63.095   2.6617   40.660   3.3447   35.858   4.6467   45.822   4.8181   59.172   3.9265   67.017   3.5947 -7.845463 5.323402 
1 1 1   26   22    6 o   50.202   3.3556   26.111   3.3630   26.138   4.9053   26.086   4.6196   50.173   4.8883   50.231   4.5983 -0.5743408E-01 6.711234 
1 1 1   26   22    7 o   43.130   3.8141   19.545   3.2800   18.332   4.7127   20.685   4.5679   41.734   5.6461   44.527   5.1295 -2.792225 7.628257 
1 1 1   26   22    8 f   48.204   3.4782   24.259   3.3464   23.134   4.8043   25.318   4.6640   47.041   5.1064   49.367   4.7238 -2.325138 6.956310 
1 1 1   26   22    9 o   55.626   3.2719   32.126   3.6314   29.197   5.0254   35.326   5.2533   52.921   4.7480   58.331   4.5030 -5.409798 6.543734 
1 1 1   26   22   10 o   23.119   5.6306   5.4957   3.2930   8.2184   4.7084   2.8885   4.6074   26.672   8.1085   19.565   7.8146 7.106777 11.26121 
1 1 1   26   22   11 o   41.174   4.4844   18.877   3.5137   15.794   5.2203   21.430   4.7509   37.318   7.2533   45.031   5.2752 -7.713444 8.968746 
1 1 1   26   22   12 o   23.717   5.9984   6.2555   3.5759   5.4490   5.8651   6.7326   4.5114   23.208   8.9332   24.226   8.0075 -1.017088 11.99671 
1 1 1   26   22   13 o   47.578   3.4718   23.752   3.2736   19.724   4.4337   28.581   4.8541   43.048   5.1496   52.108   4.6578 -9.059433 6.943610 
1 1 1   26   22   14 o   41.705   3.9091   19.052   3.1917   21.581   4.3283   16.037   4.7255   45.164   4.7917   38.245   6.1778 6.918861 7.818295 
1 1 1   26   22   15 o   18.846   5.2599   1.5551   3.2348  -2.5155   4.3660   6.5091   4.8165   14.071   6.5188   23.622   8.2566 -9.550700 10.51974 
1 1 1   26   22   16 o   57.459   3.1999   34.754   3.6573   30.453   4.9225   40.054   5.4643   53.470   4.6030   61.448   4.4463 -7.978409 6.399756 
1 1 1   26   22   17 o   51.819   3.8049   27.862   3.8346   22.933   4.7917   36.642   6.3947   45.906   5.2191   57.733   5.5382 -11.82718 7.609852 
1 1 1   26   22   18 o   29.030   6.0436   10.489   3.5916   9.3484   4.4043   12.754   6.2055   27.368   7.7152   30.691   9.3046 -3.322592 12.08712 
1 1 1   26   22   19 o   43.721   4.7277   19.846   3.7360   11.563   4.5613   36.730   6.5122   30.312   7.5446   57.130   5.6994 -26.81758 9.455376 
1 1 1   26   22   20 o   31.193   6.5681   7.1786   3.3660   4.0930   3.5923   29.383   9.6367   19.008   7.0730   43.378   11.069 -24.37004 13.13617 
1 1 1   26   23    0 o   28.243   7.4928   12.441   4.2746   14.309   5.1184   8.1353   7.7715   34.288   8.6418   22.199   12.243 0.000000 0.000000 
1 1 1   26   23    1 f   55.054   2.9748   31.191   3.2749   31.892   4.6343   30.492   4.6286   55.689   4.1608   54.419   4.2527 1.269310 5.949617 
1 1 1   26   23    2 o   70.907   3.0625   52.748   4.0332   49.203   7.0280   54.488   4.9248   68.678   5.1166   73.135   3.3669 -4.457672 6.125028 
1 1 1   26   23    3 f   26.805   5.0212   7.6905   2.7829   5.2061   3.6467   11.155   4.3061   22.022   7.1994   31.588   7.0013 -9.565914 10.04238 
1 1 1   26   23    4 o   50.003   3.3615   26.066   3.3481   24.529   4.8562   27.459   4.6223   48.491   5.0073   51.516   4.4862 -3.025291 6.723075 
1 1 1   26   23    5 o   32.866   4.9613   12.137   3.1586   11.697   4.5804   12.536   4.3616   32.150   7.2900   33.581   6.7315 -1.430378 9.922547 
1 1 1   26   23    6 o   27.293   5.1280   8.2866   2.9016   5.9068   3.9165   11.182   4.3202   23.118   7.4564   31.467   7.0418 -8.349201 10.25593 
1 1 1   26   23    7 o   61.112   2.6792   38.434   3.2560   33.416   4.5523   43.688   4.6589   56.929   3.9982   65.295   3.5676 -8.365311 5.358459 
1 1 1   26   23    8 o   21.098   5.4120   4.4662   2.9777   5.3405   4.0519   3.4396   4.3906   22.253   7.5888   19.943   7.7181 2.310204 10.82395 
1 1 1   26   23    9 o   26.927   5.6972   8.1799   3.2772   6.6767   4.2466   10.393   5.1531   24.242   7.7588   29.612   8.3446 -5.369270 11.39432 
1 1 1   26   23   10 o   18.520   5.3459   2.3198   3.1146   2.3585   4.1479   2.2697   4.7161   18.210   7.3560   18.831   7.7590 -0.6207428 10.69178 
1 1 1   26   23   11 o   26.417   5.3928   8.3308   3.1112   10.315   4.2039   5.9287   4.6260   29.808   7.1358   23.026   8.0875 6.781818 10.78550 
1 1 1   26   23   12 o   20.765   6.2957   1.8027   4.0009   5.3601   8.3520   0.7432   4.5579   24.494   10.226   17.035   7.3472 7.458271 12.59138 
1 1 1   26   23   13 o   30.394   5.4615   11.058   3.3386   12.304   4.7608   9.8527   4.6831   32.223   7.5176   28.564   7.9244 3.658857 10.92294 
1 1 1   26   23   14 o   15.750   5.0457  -1.1769   3.4048  -0.7251   5.1534  -1.5269   4.5358   16.510   7.4306   14.990   6.8282 1.520397 10.09146 
1 1 1   26   23   15 o   25.007   6.1389   7.3003   3.5887   5.9508   4.3863   10.033   6.2415   22.456   7.8763   27.559   9.4186 -5.103249 12.27786 
1 1 1   26   23   16 o   30.419   6.0523   11.057   3.6159   9.4482   4.3410   14.704   6.5350   27.714   7.6051   33.124   9.4173 -5.410376 12.10465 
1 1 1   26   23   17 o   15.660   5.1801  -2.1667   3.8074  -0.0626   4.3047  -9.7262   8.1595   15.481   6.8842   15.838   7.7423 -0.3563566 10.36027 
1 1 1   26   23   18 o   35.808   5.5248   15.439   3.6819   13.723   4.5079   18.876   6.3812   33.687   6.9284   37.928   8.6075 -4.241478 11.04954 
1 1 1   26   23   19 o   17.582   5.7744  -0.1729   3.9083  -0.5094   4.3456   1.2514   8.9397   14.898   6.7577   20.266   9.3653 -5.367046 11.54881 
1 1 1   26   24    0 o   25.968   8.0961   10.244   4.1480   9.7464   4.9111   11.482   7.7476   25.887   10.025   26.048   12.715 0.000000 0.000000 
1 1 1   26   24    1 o   47.468   3.2716   23.522   3.0889   20.680   4.3480   26.419   4.3889   44.454   4.8904   50.481   4.3471 -6.027046 6.543194 
1 1 1   26   24    2 o   21.369   5.0753   3.9770   3.0683  -1.5651   4.5524   8.5898   4.1533   15.352   6.9425   27.386   7.4052 -12.03336 10.15064 
1 1 1   26   24    3 o   15.444   5.2208  -4.5858   3.5806  -4.0332   7.7018  -4.7382   4.0442   18.594   8.6309   12.295   5.8768 6.298649 10.44169 
1 1 1   26   24    4 o   36.861   4.1598   14.786   2.9263   11.203   4.0769   18.594   4.2029   31.621   6.6560   42.100   4.9915 -10.47893 8.319691 
1 1 1   26   24    5 o   60.486   2.7217   37.645   3.2600   31.054   4.5016   44.913   4.7275   54.801   4.1072   66.171   3.5722 -11.36925 5.443314 
1 1 1   26   24    6 o   31.826   4.7257   11.424   2.9109   11.671   4.0577   11.162   4.1783   32.279   6.5136   31.373   6.8485 0.9057655 9.451410 
1 1 1   26   24    7 o   26.965   5.3549   8.5409   3.0147   9.1920   4.0775   7.7559   4.4773   28.179   7.2061   25.750   7.9230 2.428791 10.70989 
1 1 1   26   24    8 o   17.976   5.2213   1.6862   3.0664  -0.0759   4.1753   3.7493   4.5179   15.754   6.9133   20.197   7.8266 -4.443432 10.44267 
1 1 1   26   24    9 o   21.946   5.1523   4.7376   3.1751   9.1834   4.1934  -1.2350   4.8604   27.977   7.3852   15.915   7.1865 12.06233 10.30467 
1 1 1   26   24   10 o   25.967   5.9450   8.3719   3.7735   3.7954   6.4774   10.723   4.6426   21.899   9.0648   30.036   7.6942 -8.137300 11.88995 
1 1 1   26   24   11 o   26.147   5.3881   8.1084   3.0000   7.0928   4.1594   9.2095   4.3310   24.507   7.6560   27.787   7.5835 -3.279696 10.77613 
1 1 1   26   24   12 o   39.891   5.0805   17.589   3.3124   16.850   3.7566   20.171   7.0219   39.796   4.7198   39.985   8.9983 -0.1885071 10.16099 
1 1 1   26   24   13 o   19.254   5.7238   0.0007   3.6999  -3.5097   4.4646   7.6975   6.6109   13.497   6.3513   25.011   9.5241 -11.51461 11.44754 
1 1 1   26   24   14 o   41.977   4.6309   18.959   3.7165   16.461   4.5282   24.115   6.5055   38.472   5.8852   45.483   7.1516 -7.011684 9.261775 
1 1 1   26   24   15 o   17.878   5.6503   0.2645   4.1189   0.9988   5.3875  -0.7686   6.3899   17.908   7.8558   17.848   8.1233 0.6007957E-01 11.30050 
1 1 1   26   24   16 o   29.445   6.4591   11.495   4.2557   8.2107   5.5582   16.149   6.6161   24.847   8.8510   34.042   9.4096 -9.195053 12.91819 
1 1 1   26   24   17 o   20.454   6.1746   1.3452   3.5022  -0.6449   3.8603   10.602   8.3258   14.204   6.4099   26.705   10.555 -12.50017 12.34917 
1 1 1   26   24   18 o   21.131   6.1505   5.0812   4.2548   2.6960   5.8587   7.7431   6.1893   18.839   8.2287   23.424   9.1434 -4.584845 12.30091 
1 1 1   26   25    0 o   20.124   7.2080   6.8819   4.0346   8.8328   4.7502   1.8307   7.6436   24.152   9.9663   16.095   10.416 0.000000 0.000000 
1 1 1   26   25    1 o   31.063   4.9444   11.238   3.0060   9.2167   4.4272   12.966   4.0944   28.015   7.6769   34.111   6.2333 -6.096170 9.888824 
1 1 1   26   25    2 o   40.628   3.7330   17.487   3.0247   18.697   4.4892   16.482   4.0932   41.870   5.3609   39.386   5.1964 2.484825 7.465999 
1 1 1   26   25    3 o   16.681   4.6769   0.5885   2.5117  -2.2771   3.2459   4.8644   3.9651   12.090   5.6087   21.272   7.4859 -9.181175 9.353900 
1 1 1   26   25    4 o   17.255   4.8556   1.3517   2.6686  -1.2219   3.5795   4.5716   4.0039   13.644   6.1640   20.865   7.5042 -7.220759 9.711166 
1 1 1   26   25    5 o   13.523   4.4583  -3.1375   2.9402  -4.3124   3.9632  -1.6993   4.3847   12.261   5.8504   14.784   6.7290 -2.523036 8.916642 
1 1 1   26   25    6 o   28.827   5.3857   9.8342   3.1361   9.9158   4.1486   9.7253   4.7905   29.181   7.1538   28.472   8.0528 0.7088680 10.77145 
1 1 1   26   25    7 o   42.149   3.7999   18.952   3.1580   18.464   4.1170   19.649   4.9222   41.716   4.9346   42.581   5.7798 -0.8652420 7.599750 
1 1 1   26   25    8 o   17.321   5.0153   1.9381   2.7748   2.5316   3.8853   1.3202   3.9641   17.957   7.1749   16.686   7.0094 1.271746 10.03056 
1 1 1   26   25    9 o   26.345   6.7663   6.6722   3.6726   5.3577   4.0242   13.224   8.9844   21.806   7.5541   30.885   11.228 -9.079229 13.53253 
1 1 1   26   25   10 o   26.051   5.7178   8.9000   3.3937   10.399   3.9164   4.3809   6.7995   29.859   6.7206   22.244   9.2524 7.615105 11.43561 
1 1 1   26   25   11 o   20.190   5.7670   3.6850   3.3251   3.6819   3.8786   3.6937   6.4583   19.144   7.2936   21.235   8.9351 -2.091257 11.53392 
1 1 1   26   25   12 o   35.824   5.3382   12.493   3.7232   6.4758   4.4110   27.402   6.9435   23.172   7.9179   48.476   7.1618 -25.30366 10.67634 
1 1 1   26   25   13 o   19.790   5.8197   3.1618   3.5441   3.1029   4.1931   3.3093   6.6317   18.638   7.4509   20.941   8.9421 -2.303377 11.63946 
1 1 1   26   25   14 o   17.439   5.3486   1.5798   3.2625   2.3475   3.7814  -0.6561   6.4530   17.121   6.9831   17.757   8.1035 -0.6356564 10.69717 
1 1 1   26   25   15 o   22.486   6.2107   6.0773   4.1681   7.8014   5.4143   3.5689   6.5306   24.380   8.7305   20.592   8.8358 3.788330 12.42148 
1 1 1   26   25   16 o   22.835   6.3534   6.3742   4.2472   4.3861   5.6049   9.0554   6.5089   20.443   8.4453   25.227   9.4941 -4.784571 12.70678 
1 1 1   26   26    0 o   43.603   6.8121   26.719   4.3717   31.148   5.2496   16.697   7.8964   54.374   4.9025   32.832   12.712 0.000000 0.000000 
1 1 1   26   26    1 o   44.616   3.5676   21.495   3.1271   18.212   4.5944   24.329   4.2685   41.086   5.5911   48.146   4.4329 -7.059216 7.135206 
1 1 1   26   26    2 o   16.292   4.8588   0.7143   2.8200  -1.5974   4.1114   2.7681   3.8752   14.327   6.5196   18.257   7.2060 -3.929623 9.717575 
1 1 1   26   26    3 o   24.854   5.3198   7.1225   2.9947   4.5279   4.1842   9.8477   4.2882   20.820   7.6531   28.888   7.3914 -8.068405 10.63963 
1 1 1   26   26    4 o   22.845   5.8959   5.7638   3.3490   5.1174   6.2097   6.0290   3.9769   22.810   9.0842   22.881   7.5182 -0.7101059E-01 11.79178 
1 1 1   26   26    5 o   22.505   6.0784   4.3992   3.4242   2.9389   3.9737   8.6113   6.7485   18.506   7.2993   26.503   9.7215 -7.996887 12.15681 
1 1 1   26   26    6 o   15.698   4.9874  -1.1840   3.3883   1.7068   3.8820 -10.4312   6.9430   16.905   7.0088   14.491   7.0975 2.413733 9.974857 
1 1 1   26   26    7 o   30.515   6.1234   10.812   3.4563   9.8906   3.9296   13.960   7.2650   29.007   6.8706   32.024   10.138 -3.017286 12.24677 
1 1 1   26   26    8 o   23.162   6.1078   4.8260   3.3068   3.2063   3.7567   10.400   6.9690   18.426   7.1375   27.898   9.9135 -9.472364 12.21563 
1 1 1   26   26    9 o   31.161   5.6616   10.469   3.2821   8.0226   3.8403   17.098   6.3218   25.784   7.1835   36.538   8.7528 -10.75403 11.32321 
1 1 1   26   26   10 o   22.069   5.6064   5.5479   3.6767   8.7740   4.3515  -2.5017   6.8736   26.648   7.7200   17.490   8.1320 9.157932 11.21285 
1 1 1   26   26   11 o   27.630   6.2568   8.5132   4.0768   4.0433   5.1157   16.292   6.7487   20.430   8.2038   34.829   9.4492 -14.39907 12.51356 
1 1 1   26   26   12 o   20.602   6.1070   3.8990   4.1839   4.2614   5.2947   3.2965   6.8268   20.492   8.2973   20.712   8.9630 -0.2198620 12.21401 
1 1 1   26   26   13 o   23.346   6.1921   7.0196   3.9960   8.3066   4.9411   4.5867   6.7937   25.153   8.3802   21.538   9.1181 3.615274 12.38416 
1 1 1   26   26   14 o   33.889   6.4341   15.492   4.4920   11.888   5.9291   20.348   6.8822   29.085   9.1518   38.692   9.0463 -9.607725 12.86820 
1 1 1   26   27    0 o   20.549   13.035   6.6760   11.299   6.6760   11.299  ?   ?    20.549   13.035  ?   ?  0.000000 0.000000 
1 1 1   26   27    1 o   16.661   5.4645  -1.6819   3.7336  -1.5820   4.2636  -2.0104   7.7319   14.461   6.5960   18.862   8.7140 -4.401209 10.92891 
1 1 1   26   27    2 o   22.804   6.0014   6.0104   3.5312   6.7178   4.0812   3.9037   7.0427   23.683   7.6089   21.926   9.2830 1.756891 12.00287 
1 1 1   26   27    3 o   25.106   5.9745   8.0359   3.5091   8.9707   4.0374   5.1484   7.0955   27.297   7.2652   22.915   9.4866 4.381502 11.94902 
1 1 1   26   27    4 o   23.420   6.4896   6.0379   4.6385   8.6794   6.0773   2.3516   7.1792   26.037   9.2570   20.803   9.0976 5.233688 12.97917 
1 1 1   26   27    5 o   18.220   5.6625  -0.2765   3.3238  -1.9246   3.7585   5.6371   7.1195   13.227   6.0971   23.213   9.5437 -9.986059 11.32506 
1 1 1   26   27    6 o   18.316   5.6714   1.1018   3.4171   0.4853   3.9105   3.0928   7.0276   15.514   6.7496   21.119   9.1160 -5.605574 11.34280 
1 1 1   26   27    7 o   22.319   6.1471   4.7439   3.4706   3.6605   3.9697   8.2576   7.1491   19.130   7.3524   25.508   9.8535 -6.377787 12.29422 
1 1 1   26   27    8 o   24.076   6.3603   6.4825   3.8366   5.2301   4.5779   9.4375   7.0321   21.507   7.9882   26.645   9.8997 -5.138052 12.72070 
1 1 1   26   27    9 o   26.241   6.5550   9.0268   4.1621   8.6775   5.1272   9.7016   7.1273   25.881   8.5365   26.601   9.9499 -0.7202835 13.11004 
1 1 1   26   27   10 o   21.230   5.8749   2.7154   3.9044  -2.1377   4.9456   10.744   6.3611   14.878   6.9101   27.581   9.5030 -12.70238 11.74972 
1 1 1   26   27   11 o   18.281   5.6633   1.4910   4.0148   3.4077   4.8721  -2.5643   7.0869   19.245   7.9008   17.316   8.1160 1.929491 11.32658 
1 1 1   26   27   12 o   27.121   6.1940   10.500   4.4118   14.829   5.6388   3.6675   7.0841   33.409   8.4330   20.833   9.0745 12.57615 12.38794 
1 1 1   26   27   13 o   20.629   5.9643   3.7534   3.4259   1.9945   3.9365   9.2450   6.9555   16.500   6.9608   24.758   9.6870 -8.257959 11.92856 
1 1 1   26   28    0 o   14.299   7.1469  -6.5706   7.3536  -1.6134   11.306 -10.2058   9.6814   16.269   11.194   12.329   8.8883 0.000000 0.000000 
1 1 1   26   28    1 o   30.402   7.9957   13.415   6.2605   12.307   7.6467   15.667   10.903   29.502   10.394   31.303   12.152 -1.800442 15.99139 
1 1 1   26   28    2 o   20.884   6.5027   2.1754   5.2913   3.6822   7.6135   0.7676   7.3592   21.941   9.4797   19.828   8.9038 2.112482 13.00548 
1 1 1   26   28    3 o   44.644   5.9824   24.789   5.2174   21.756   7.2773   27.997   7.4839   40.912   9.1282   48.375   7.7352 -7.463032 11.96489 
1 1 1   26   28    4 o   23.462   7.1450   5.1861   6.1914  -1.2629   11.613   7.7474   7.3183   21.988   10.321   24.936   9.8836 -2.947580 14.29004 
1 1 1   26   28    5 o   53.112   6.9301   36.144   6.3522   41.405   12.303   34.232   7.4173   51.997   12.055   54.227   6.8391 -2.229736 13.86026 
1 1 1   26   28    6 o   18.024   5.6315   1.2159   3.4167   0.8265   3.8858   2.5428   7.1730   15.625   6.7619   20.422   9.0073 -4.797773 11.26299 
1 1 1   26   28    7 o   15.254   5.1559  -4.1730   4.0794  -4.3049   4.9322  -3.8875   7.2583   13.627   6.5079   16.882   7.9989 -3.254614 10.31185 
1 1 1   26   28    8 o   32.277   6.1999   15.047   4.2403   17.176   5.1451   10.541   7.4866   37.634   7.0954   26.921   10.169 10.71358 12.39977 
1 1 1   26   28    9 o   26.514   6.5382   9.9026   4.2638   10.596   5.2762   8.5978   7.2388   28.033   8.5959   24.995   9.8540 3.037718 13.07638 
1 1 1   26   28   10 o   26.149   7.0837   9.7322   4.6723   9.2914   5.2212   11.504   10.468   25.923   8.6144   26.375   11.248 -0.4523106 14.16747 
1 1 1   26   29    0 f   24.491   14.599   13.991   12.322   13.991   12.322  ?   ?    24.491   14.599  ?   ?  0.000000 0.000000 
1 1 1   26   29    1 o   21.078   6.9005  -1.2953   4.4128   13.927   12.393  -3.5057   4.7223   28.438   12.186   13.718   6.4778 14.71983 13.80093 
1 1 1   26   29    2 o   35.475   8.1323   14.494   6.0737   38.253   12.796   7.5835   6.9007   46.797   13.137   24.152   9.5896 22.64567 16.26465 
1 1 1   26   29    3 o   28.097   7.8467   12.447   6.4803   10.564   12.143   13.197   7.6626   26.681   11.749   29.513   10.404 -2.832376 15.69338 
1 1 1   26   29    4 o   32.806   7.5392   18.315   6.3869   9.7582   12.143   21.588   7.5095   26.224   11.623   39.388   9.6056 -13.16368 15.07848 
1 1 1   26   29    5 o   27.100   7.2952   11.357   6.3348   0.1143   12.028   15.672   7.4520   21.958   10.360   32.242   10.274 -10.28317 14.59037 
1 1 1   26   29    6 o   21.646   9.3053   0.0000   0.0000  ?   ?    4.8215   7.2663  ?   ?    21.646   9.3053      ?      ? 
1 1 1   26   29    7 o   33.158   10.245   0.0000   0.0000  ?   ?    17.247   7.4757  ?   ?    33.158   10.245      ?      ? 
1 1 1   27    0    0 -   27.187   15.381   0.0000   0.0000  ?   ?    10.206   12.687  ?   ?    27.187   15.381 0.000000 0.000000 
1 1 1   27    0    1 o   69.747   5.5883   47.135   6.7920   59.412   13.608   43.061   7.8381   74.924   9.3168   64.570   6.1738 0.000000 0.000000 
1 1 1   27    0    2 o  212.553   5.2743   0.0000   0.0000  ?   ?   454.563   22.391  ?   ?   212.553   5.2743 0.000000 0.000000 
1 1 1   27    0    3 o  255.260   5.9757   0.0000   0.0000  ?   ?   656.313   30.470  ?   ?   255.260   5.9757 0.000000 0.000000 
1 1 1   27    0    4 o   31.478   9.5057   15.255   6.6931   8.2491   12.047   18.382   8.0497   25.082   14.665   37.873   12.099 0.000000 0.000000 
1 1 1   27    0    5 o   97.474   3.3321   94.996   6.4261   86.348   8.5496  106.226   9.7424   92.408   4.6511  102.540   4.7727 0.000000 0.000000 
1 1 1   27    0    6 o  172.180   3.3299  298.303   11.446  295.652   16.266  300.905   16.110  171.411   4.7528  172.950   4.6651 0.000000 0.000000 
1 1 1   27    0    7 o  123.574   3.2237  153.880   7.9429  154.560   11.316  153.220   11.152  123.839   4.5826  123.309   4.5352 0.000000 0.000000 
1 1 1   27    0    8 o   28.683   8.2213   11.299   5.5748   3.8785   7.9282   18.555   7.8405   19.021   11.526   38.345   11.727 0.000000 0.000000 
1 1 1   27    0    9 o  152.433   3.2514  233.619   9.8812  238.904   14.383  228.896   13.598  154.051   4.6779  150.815   4.5170 0.000000 0.000000 
1 1 1   27    0   10 o  128.586   3.2087  166.615   8.2279  162.245   11.592  171.051   11.680  126.871   4.5816  130.301   4.4936 0.000000 0.000000 
1 1 1   27    0   11 o   16.454   7.4463   1.1381   5.3103   1.4462   7.8095   0.8731   7.2424   16.937   10.788   15.972   10.267 0.000000 0.000000 
1 1 1   27    0   12 o   40.952   7.0921   20.058   5.0327   15.717   7.1498   24.321   7.0853   34.620   11.604   47.284   8.1568 0.000000 0.000000 
1 1 1   27    0   13 o   58.769   9.3700   40.893   9.3956   43.547   12.246   37.095   14.650   63.322   10.389   54.217   15.597 0.000000 0.000000 
1 1 1   27    0   14 o   93.404   4.8438   89.471   8.1861   89.145   9.7864   90.228   14.938   93.643   5.2601   93.164   8.1352 0.000000 0.000000 
1 1 1   27    0   15 o  101.136   3.2511  103.829   6.4809  101.545   9.8232  105.590   8.6241  100.048   4.9348  102.224   4.2339 0.000000 0.000000 
1 1 1   27    0   16 o   14.906   6.8724   0.3017   4.7008  -0.2980   7.6173   0.6705   5.9741   15.416   10.140   14.396   9.2789 0.000000 0.000000 
1 1 1   27    0   17 o   75.581   5.5895   58.701   8.3570   58.701   8.3570  ?   ?    75.581   5.5895  ?   ?  0.000000 0.000000 
1 1 1   27    0   18 o   18.546   7.4987   4.3544   4.6755   0.2673   7.1161   7.4589   6.2021   15.224   9.9277   21.868   11.241 0.000000 0.000000 
1 1 1   27    0   19 o  132.929   3.0273  179.235   8.0154  171.073   11.497  186.954   11.180  129.909   4.4363  135.949   4.1204 0.000000 0.000000 
1 1 1   27    0   20 o   67.001   3.9652   47.920   4.9440   42.459   8.1753   51.069   6.2079   63.366   6.5777   70.635   4.4302 0.000000 0.000000 
1 1 1   27    0   21 o   72.564   4.4178   55.288   5.3332   55.377   10.916   55.260   6.1125   71.628   7.7807   73.500   4.1865 0.000000 0.000000 
1 1 1   27    0   22 o   18.983   7.5430   5.6341   4.3692  -5.4623   12.079   7.3043   4.6865   16.330   11.340   21.635   9.9493 0.000000 0.000000 
1 1 1   27    0   23 o   81.684   4.6479   71.964   5.7701   68.614   13.103   72.770   6.4268   78.917   8.4738   84.452   3.8218 0.000000 0.000000 
1 1 1   27    0   24 o   20.793   8.5658   4.7924   4.2173   13.275   11.114   3.3655   4.5582   26.337   14.593   15.248   8.9735 0.000000 0.000000 
1 1 1   27    0   25 o   25.908   9.5669   9.7242   7.0103   21.422   11.376   2.5623   8.9013   34.548   15.515   17.267   11.198 0.000000 0.000000 
1 1 1   27    0   26 o   32.168   15.028   19.529   10.711   19.529   10.711  ?   ?    32.168   15.028  ?   ?  0.000000 0.000000 
1 1 1   27    0   27 o   24.373   14.356   12.553   11.683   12.553   11.683  ?   ?    24.373   14.356  ?   ?  0.000000 0.000000 
1 1 1   27    0   28 o   28.925   15.324   18.845   11.772   18.845   11.772  ?   ?    28.925   15.324  ?   ?  0.000000 0.000000 
1 1 1   27    1    0 o  176.848   4.2129  313.155   14.101  322.928   24.268  308.174   17.326  178.686   6.8121  175.011   4.9588 0.000000 0.000000 
1 1 1   27    1    1 o  234.139   3.6421  553.870   16.777  559.492   21.909  545.898   26.088  235.755   4.6465  232.523   5.6098 3.232040 7.284220 
1 1 1   27    1    2 o  156.704   2.7271  246.504   8.5434  253.872   12.295  239.626   11.880  158.964   3.8673  154.444   3.8460 4.520599 5.454160 
1 1 1   27    1    3 f  163.087   2.5338  266.046   8.1391  261.383   10.583  272.798   12.734  161.398   3.2785  164.776   3.8641 -3.377716 5.067522 
1 1 1   27    1    4 o   52.684   4.1846   27.774   4.3834   25.314   5.8281   30.978   6.6514   50.036   5.8239   55.332   6.0105 -5.295704 8.369203 
1 1 1   27    1    5 o   67.608   3.4352   45.955   4.5751   45.395   5.9590   46.759   7.1405   67.152   4.4370   68.064   5.2455 -0.9116898 6.870324 
1 1 1   27    1    6 o  124.638   2.7739  158.321   6.5096  162.800   8.0234  149.694   11.135  127.372   3.1496  121.904   4.5672 5.467621 5.547895 
1 1 1   27    1    7 o  122.115   2.7375  152.398   6.3590  158.495   7.9493  141.562   10.597  125.671   3.1627  118.559   4.4692 7.112114 5.475077 
1 1 1   27    1    8 o  173.022   2.3663  299.663   8.1755  316.942   11.979  284.598   11.185  177.672   3.3712  168.372   3.3216 9.299622 4.732647 
1 1 1   27    1    9 o   72.886   3.2826   53.769   4.6234   54.461   5.8518   52.619   7.5423   73.588   3.9761   72.184   5.2243 1.403557 6.565291 
1 1 1   27    1   10 f  138.263   2.2558  191.622   6.2326  202.547   9.0088  181.593   8.6316  142.040   3.1712  134.486   3.2091 7.554108 4.511664 
1 1 1   27    1   11 o  132.327   2.2313  175.552   5.8986  169.687   8.1086  182.144   8.5964  129.991   3.1189  134.664   3.1918 -4.673813 4.462646 
1 1 1   27    1   12 o   99.887   2.5427  100.354   5.0405  100.428   7.6161  100.297   6.7237   99.884   3.8125   99.891   3.3655 -0.7148743E-02 5.085438 
1 1 1   27    1   13 o   66.829   3.1695   44.921   4.2031   43.806   5.5749   46.391   6.3981   65.906   4.2294   67.752   4.7217 -1.846062 6.338995 
1 1 1   27    1   14 o  119.706   2.2218  143.860   5.3157  139.072   7.3559  149.094   7.6903  117.627   3.1268  121.786   3.1573 -4.158806 4.443584 
1 1 1   27    1   15 f  123.950   2.2023  154.503   5.4588  152.612   7.6510  156.463   7.7907  123.179   3.1057  124.720   3.1233 -1.540405 4.404539 
1 1 1   27    1   16 o   48.403   3.8123   23.936   3.6846   24.140   5.0820   23.710   5.3498   48.651   5.2229   48.154   5.5550 0.4974289 7.624681 
1 1 1   27    1   17 o  107.974   2.7329  117.810   5.9002  114.695   8.2396  121.089   8.4528  106.508   3.8680  109.439   3.8619 -2.930420 5.465896 
1 1 1   27    1   18 o  118.122   2.6962  140.946   5.9373  142.371   10.524  140.281   7.1912  118.288   4.4483  117.956   3.0482 0.3319168 5.392498 
1 1 1   27    1   19 o   60.698   2.8645   37.567   3.4534   32.255   4.8411   43.071   4.9277   56.253   4.3030   65.144   3.7822 -8.891560 5.728947 
1 1 1   27    1   20 o   70.848   2.4727   50.932   3.5004   54.016   5.0016   47.972   4.9006   72.970   3.4272   68.726   3.5653 4.243881 4.945401 
1 1 1   27    1   21 o   50.206   3.3867   25.409   3.3459   30.035   5.3498   22.436   4.2880   53.794   4.9725   46.617   4.5992 7.176785 6.773335 
1 1 1   27    1   22 o   58.634   3.0986   35.090   3.6118   30.970   4.8197   40.366   5.4547   54.748   4.4018   62.521   4.3623 -7.773270 6.197166 
1 1 1   27    1   23 o   43.608   3.6358   19.962   3.1677   18.910   4.3717   21.125   4.5965   42.394   5.1560   44.821   5.1276 -2.426765 7.271631 
1 1 1   27    1   24 o   46.410   3.4953   22.791   3.2376   24.548   4.6022   21.070   4.5556   48.270   4.7672   44.550   5.1129 3.720146 6.990558 
1 1 1   27    1   25 o   26.669   6.9906   8.5873   4.9864   9.3551   6.8111   7.7004   7.3200   27.472   9.7967   25.865   9.9748 1.607430 13.98111 
1 1 1   27    1   26 o   62.442   5.6859   46.437   6.2235   46.469   7.3211   46.355   11.817   65.109   5.6222   59.775   9.8847 5.333492 11.37173 
1 1 1   27    1   27 o   32.748   8.6534   16.543   8.2973   26.493   11.894   7.1108   11.581   39.626   13.002   25.870   11.423 13.75604 17.30689 
1 1 1   27    1   28 o   24.428   7.8219   5.8739   8.2651   2.3801   11.459   9.6623   11.932   22.689   10.530   26.166   11.569 -3.476801 15.64388 
1 1 1   27    1   29 o   30.090   12.350   0.0000   0.0000  ?   ?    19.420   11.900  ?   ?    30.090   12.350      ?      ? 
1 1 1   27    2    0 o   28.942   9.1191   11.483   5.6453   8.0525   7.2073   16.930   9.0806   23.152   12.067   34.731   13.676 0.000000 0.000000 
1 1 1   27    2    1 o  237.801   3.0686  569.263   14.449  565.482   22.002  572.130   19.159  237.006   4.6416  238.595   4.0150 -1.589203 6.137135 
1 1 1   27    2    2 o   84.382   2.9516   71.627   4.8696   71.440   7.7428   71.749   6.2633   84.242   4.5956   84.522   3.7051 -0.2798843 5.903147 
1 1 1   27    2    3 o  165.038   2.5595  271.935   8.3169  282.350   13.065  264.839   10.784  167.624   3.8972  162.451   3.3191 5.172821 5.119082 
1 1 1   27    2    4 o   70.508   3.0135   49.794   4.2366   47.360   5.7259   52.738   6.2976   68.621   4.1721   72.395   4.3495 -3.773735 6.027022 
1 1 1   27    2    5 o  104.473   2.9592  110.728   5.8313  112.671   7.1792  106.962   9.9969  105.938   3.3884  103.008   4.8525 2.930702 5.918442 
1 1 1   27    2    6 o   94.303   2.7619   90.307   5.1289   95.423   6.8064   83.586   7.8018   97.475   3.4914   91.131   4.2805 6.344391 5.523826 
1 1 1   27    2    7 o   41.800   5.3863   18.851   4.2668   22.023   5.6397   14.605   6.5251   46.626   6.0478   36.974   8.9146 9.651424 10.77253 
1 1 1   27    2    8 o   74.200   3.1830   55.752   4.6498   57.289   6.1116   53.640   7.1650   75.471   4.0490   72.929   4.9123 2.542000 6.365901 
1 1 1   27    2    9 o   49.178   4.3606   24.584   4.2264   24.911   5.5480   24.131   6.5241   49.629   5.5894   48.727   6.6945 0.9018822 8.721138 
1 1 1   27    2   10 o   63.595   3.3794   40.639   4.2262   39.898   5.4745   41.732   6.6486   62.929   4.3498   64.260   5.1732 -1.331245 6.758883 
1 1 1   27    2   11 o  118.800   2.4027  141.469   5.6016  139.917   7.2352  143.791   8.8504  118.044   3.0646  119.555   3.7014 -1.510811 4.805428 
1 1 1   27    2   12 o  132.122   2.4051  176.268   6.3164  167.114   9.3172  184.052   8.5923  128.889   3.6144  135.355   3.1740 -6.465958 4.810218 
1 1 1   27    2   13 f  139.848   2.4113  196.645   6.6543  196.518   8.7267  196.822   10.285  139.857   3.1199  139.838   3.6776 0.1884460E-01 4.822674 
1 1 1   27    2   14 o  130.805   2.2160  171.983   5.7951  178.360   8.2383  165.736   8.1535  133.214   3.0921  128.396   3.1752 4.818649 4.432020 
1 1 1   27    2   15 o   17.724   5.4210  -0.5362   3.5833   1.1898   4.8041  -2.7005   5.3796   18.832   7.8017   16.616   7.5288 2.215605 10.84202 
1 1 1   27    2   16 o   87.448   3.1422   81.400   5.0066   88.127   6.1083   67.630   8.7392   93.512   3.2661   81.384   5.3691 12.12832 6.284495 
1 1 1   27    2   17 o   26.569   6.2026   6.8636   3.6912   8.9454   6.2619   5.7550   4.5695   29.146   9.4310   23.991   8.0589 5.154558 12.40523 
1 1 1   27    2   18 o   88.495   2.2689   78.862   4.0073   71.976   5.5369   86.436   5.8071   84.430   3.2790   92.560   3.1369 -8.130943 4.537888 
1 1 1   27    2   19 o   24.975   5.6015   6.3159   3.2276   9.1146   4.7910   3.9904   4.3673   28.766   8.0267   21.184   7.8153 7.582071 11.20301 
1 1 1   27    2   20 o   20.155   5.4378   3.2731   3.0398   4.0991   4.5082   2.5845   4.1164   21.346   7.9274   18.964   7.4453 2.381546 10.87551 
1 1 1   27    2   21 f   35.043   5.2745   13.029   3.3877   15.996   6.0662   11.684   4.0838   37.429   8.3218   32.656   6.4831 4.772758 10.54905 
1 1 1   27    2   22 o   58.167   3.8258   33.935   4.1183   39.975   7.6300   31.452   4.8921   61.189   6.2348   55.146   4.4356 6.043121 7.651598 
1 1 1   27    2   23 o   35.535   4.8010   13.654   3.3098   9.8188   4.3792   18.764   5.0547   29.229   7.4640   41.841   6.0404 -12.61143 9.601930 
1 1 1   27    2   24 o   23.429   5.5677   6.2415   3.0840   6.4211   4.4093   6.0695   4.3150   23.693   7.9164   23.164   7.8313 0.5292759 11.13545 
1 1 1   27    2   25 o   22.772   7.1313  -0.0321   5.7142  -3.4990   6.6650   9.5855   11.101   17.101   7.9729   28.442   11.826 -11.34141 14.26256 
1 1 1   27    2   26 o   41.935   7.6660   22.031   5.9373   18.156   6.9404   32.606   11.466   37.286   9.3223   46.585   12.172 -9.298676 15.33210 
1 1 1   27    2   27 o   46.700   9.4814   36.072   9.3162   31.276   12.482   42.102   13.998   43.112   13.222   50.287   13.593 -7.175091 18.96289 
1 1 1   27    2   28 o   57.667   11.326   0.0000   0.0000  ?   ?    49.693   12.597  ?   ?    57.667   11.326      ?      ? 
1 1 1   27    3    0 o   37.818   7.9922   19.403   5.6944   25.260   7.5176   11.520   8.7222   48.084   8.5828   27.552   13.485 0.000000 0.000000 
1 1 1   27    3    1 o  104.795   2.5636  109.265   5.3151  103.807   6.9507  116.949   8.2480  101.697   3.4174  107.893   3.8223 -6.195732 5.127211 
1 1 1   27    3    2 o  166.566   2.5320  278.099   8.3170  275.712   10.869  281.474   12.920  165.760   3.2784  167.372   3.8596 -1.612045 5.064036 
1 1 1   27    3    3 o  172.390   2.5980  295.727   8.7949  312.750   13.986  284.592   11.311  176.393   3.9644  168.387   3.3587 8.006073 5.195922 
1 1 1   27    3    4 o  161.211   2.5413  261.676   8.1081  256.346   12.325  265.742   10.766  159.707   3.8586  162.716   3.3082 -3.008514 5.082612 
1 1 1   27    3    5 o   95.485   2.4380   91.377   4.6508   87.833   6.3985   95.346   6.7719   93.529   3.4206   97.441   3.4749 -3.911629 4.876003 
1 1 1   27    3    6 o   83.433   2.6703   69.849   4.4493   64.720   6.1689   75.409   6.4234   80.238   3.8441   86.627   3.7075 -6.388840 5.340674 
1 1 1   27    3    7 o  150.301   2.2943  226.666   6.8952  222.981   9.6281  230.547   9.8793  149.050   3.2298  151.552   3.2594 -2.502518 4.588583 
1 1 1   27    3    8 o  147.327   2.4171  218.551   7.0874  224.809   9.6434  211.199   10.452  149.661   3.2217  144.993   3.6042 4.667847 4.834222 
1 1 1   27    3    9 o   50.399   4.5741   26.153   4.3942   27.062   5.5011   24.552   7.3039   51.750   5.3150   49.047   7.4458 2.703304 9.148238 
1 1 1   27    3   10 o   93.945   2.6567   88.957   4.9378   90.125   6.5451   87.414   7.5226   94.704   3.4556   93.187   4.0363 1.517212 5.313427 
1 1 1   27    3   11 o   27.289   6.1681   7.3979   3.8281   9.3797   5.6832   5.7520   5.1792   29.866   8.8744   24.713   8.5691 5.153044 12.33625 
1 1 1   27    3   12 o  113.477   2.4665  129.307   5.5526  130.899   8.4272  128.086   7.3814  114.055   3.6944  112.899   3.2690 1.156036 4.933043 
1 1 1   27    3   13 f  127.319   2.3932  162.339   5.9993  159.276   7.7916  166.800   9.4021  125.909   3.0941  128.730   3.6519 -2.821335 4.786411 
1 1 1   27    3   14 o   93.492   2.7846   87.165   4.9978   84.768   6.2083   91.581   8.4247   91.787   3.3819   95.197   4.4248 -3.410172 5.569238 
1 1 1   27    3   15 o   86.649   2.8098   75.687   4.7104   75.228   5.9440   76.462   7.7229   86.406   3.4396   86.892   4.4440 -0.4861298 5.619548 
1 1 1   27    3   16 o   50.387   4.2716   26.778   4.0150   28.261   4.9530   23.935   6.8566   52.737   4.6959   48.037   7.1368 4.700264 8.543142 
1 1 1   27    3   17 o   80.458   2.3988   65.123   3.8548   61.490   5.2942   69.222   5.6238   78.077   3.3904   82.840   3.3944 -4.762642 4.797546 
1 1 1   27    3   18 o   89.037   2.2120   79.741   3.9320   75.656   5.3689   84.468   5.7746   86.593   3.1001   91.482   3.1561 -4.889565 4.424005 
1 1 1   27    3   19 f   47.023   3.8008   22.812   3.5062   22.700   5.5082   22.889   4.5461   46.785   5.8867   47.261   4.8095 -0.4761162 7.601627 
1 1 1   27    3   20 o   46.491   3.3512   22.276   3.1016   19.710   4.3538   24.921   4.4197   43.699   4.9815   49.283   4.4840 -5.583885 6.702356 
1 1 1   27    3   21 o   55.156   3.0183   31.255   3.3135   31.663   4.9461   30.923   4.4630   55.410   4.4632   54.901   4.0646 0.5087395 6.036671 
1 1 1   27    3   22 o   55.657   3.0680   32.011   3.4071   31.919   4.6601   32.117   4.9938   55.632   4.1883   55.681   4.4843 -0.4916382E-01 6.136002 
1 1 1   27    3   23 o   32.884   5.1157   12.097   3.2582   10.382   4.3092   14.386   4.9785   30.147   7.2294   35.620   7.2401 -5.473349 10.23149 
1 1 1   27    3   24 o   22.681   5.7298   5.6402   3.2632   5.7860   4.2553   5.4321   5.0845   22.720   7.7769   22.643   8.4169 0.7707214E-01 11.45966 
1 1 1   27    3   25 o   40.572   7.6278   22.730   6.0586   23.442   7.1504   20.917   11.408   44.107   8.4077   37.037   12.730 7.069462 15.25557 
1 1 1   27    3   26 o   24.943   7.2853   6.9738   5.5441   7.2381   6.4427   6.2194   10.884   24.512   9.3822   25.373   11.148 -0.8613892 14.57061 
1 1 1   27    3   27 o   20.041   6.5871  -0.6615   5.5780  -0.6804   6.4152  -0.6027   11.293   17.955   8.1634   22.127   10.340 -4.171368 13.17421 
1 1 1   27    3   28 o   39.229   13.110   0.0000   0.0000  ?   ?    28.482   12.092  ?   ?    39.229   13.110      ?      ? 
1 1 1   27    4    0 o  125.432   3.2413  158.026   8.0612  154.302   10.781  162.748   12.140  123.797   4.3662  127.067   4.7919 0.000000 0.000000 
1 1 1   27    4    1 o   92.871   2.5120   86.574   4.6648   89.216   6.6646   84.036   6.5315   94.262   3.5352   91.481   3.5699 2.781021 5.024068 
1 1 1   27    4    2 o   92.881   2.7212   86.126   5.0110   90.837   7.6878   82.645   6.6076   95.052   4.0440   90.711   3.6421 4.341003 5.442332 
1 1 1   27    4    3 o  182.280   2.6161  333.413   9.4306  336.346   14.486  331.255   12.424  182.913   3.9597  181.646   3.4199 1.267792 5.232129 
1 1 1   27    4    4 o  150.165   2.5001  226.012   7.3788  228.939   11.593  224.020   9.5667  150.922   3.8408  149.408   3.2015 1.514404 5.000163 
1 1 1   27    4    5 f  228.772   3.0027  526.304   13.562  529.231   20.948  524.192   17.795  229.205   4.5696  228.340   3.8966 0.8652039 6.005423 
1 1 1   27    4    6 o  117.145   2.3011  137.432   5.3850  145.638   7.8325  130.076   7.4157  120.454   3.2512  113.836   3.2572 6.618042 4.602138 
1 1 1   27    4    7 o   94.445   2.4814   89.563   4.6863   87.257   6.5732   91.948   6.6831   93.207   3.5261   95.683   3.4923 -2.476685 4.962841 
1 1 1   27    4    8 o   37.451   5.4459   14.834   3.9449   15.599   5.5771   14.068   5.5807   38.482   7.5144   36.419   7.8844 2.063553 10.89172 
1 1 1   27    4    9 o   75.748   2.8392   57.879   4.2899   61.585   5.9991   54.002   6.1370   78.256   3.8330   73.240   4.1896 5.015579 5.678486 
1 1 1   27    4   10 o   86.010   2.5072   74.276   4.3032   73.031   5.8707   75.721   6.3260   85.245   3.4434   86.775   3.6451 -1.529648 5.014357 
1 1 1   27    4   11 o   76.806   3.2956   58.874   5.0117   54.973   6.5566   64.355   7.7726   73.816   4.4412   79.796   4.8703 -5.980087 6.591222 
1 1 1   27    4   12 o  127.369   2.6266  162.605   6.4015  161.016   7.9512  165.533   10.792  126.603   3.1402  128.134   4.2114 -1.531189 5.253248 
1 1 1   27    4   13 o   62.978   3.2431   40.484   4.0413   44.083   5.5025   36.269   5.9549   66.106   4.1619   59.850   4.9748 6.255436 6.486108 
1 1 1   27    4   14 o   41.514   5.0906   17.841   3.9710   17.402   4.9664   18.619   6.6122   41.305   6.0119   41.723   8.2166 -0.4182587 10.18115 
1 1 1   27    4   15 o   36.694   4.9536   14.278   3.5413   16.044   4.9103   12.364   5.1122   39.539   6.2095   33.849   7.7198 5.690605 9.907170 
1 1 1   27    4   16 o  118.601   2.4505  141.231   5.6443  139.161   7.1487  144.657   9.1977  117.571   3.0401  119.631   3.8442 -2.059402 4.901069 
1 1 1   27    4   17 o   53.607   3.3281   29.361   3.5017   22.525   4.8529   36.787   5.0576   46.974   5.1655   60.240   4.1979 -13.26594 6.656191 
1 1 1   27    4   18 o   28.402   6.0721   9.2295   3.7440   5.2156   7.0935   10.780   4.4080   25.324   9.8083   31.480   7.1608 -6.155170 12.14414 
1 1 1   27    4   19 o   52.710   3.2562   27.982   3.4055   24.341   4.5056   32.833   5.2013   48.770   4.6192   56.650   4.5907 -7.879795 6.512452 
1 1 1   27    4   20 o   73.429   2.5569   54.793   3.7429   55.842   5.5424   53.914   5.0749   74.029   3.7434   72.830   3.4841 1.198914 5.113890 
1 1 1   27    4   21 o   29.636   5.2426   10.011   3.1307   8.0632   4.5805   11.718   4.2887   26.746   7.9710   32.527   6.8119 -5.780985 10.48520 
1 1 1   27    4   22 o   56.439   3.1642   33.071   3.5670   34.319   4.9902   31.766   5.1007   57.593   4.3323   55.285   4.6131 2.307133 6.328457 
1 1 1   27    4   23 o   27.971   5.2348   9.0380   3.0931   12.106   4.3535   5.9100   4.3954   32.753   6.8660   23.189   7.9039 9.564175 10.46970 
1 1 1   27    4   24 o   14.602   6.6731  -1.9753   4.3933  -1.9753   4.3933  ?   ?    14.602   6.6731  ?   ?       ?      ? 
1 1 1   27    4   25 o   23.348   7.2066   3.3036   5.6514   2.5210   6.5413   5.6074   11.223   20.762   8.8737   25.934   11.358 -5.171698 14.41312 
1 1 1   27    4   26 o   43.159   7.2373   25.768   5.7940   26.298   6.7752   24.325   11.178   47.602   7.1165   38.715   12.604 8.887478 14.47457 
1 1 1   27    4   27 o   37.185   10.480   19.766   8.1276   19.766   8.1276  ?   ?    37.185   10.480  ?   ?       ?      ? 
1 1 1   27    4   28 o   28.432   12.210   0.0000   0.0000  ?   ?    13.940   12.489  ?   ?    28.432   12.210      ?      ? 
1 1 1   27    5    0 o  102.915   3.4336  107.709   6.9570  112.290   9.3103  101.917   10.469  105.516   4.4286  100.314   5.2483 0.000000 0.000000 
1 1 1   27    5    1 o  153.805   2.2729  237.341   6.9908  240.050   9.9902  234.742   9.7858  154.662   3.2297  152.947   3.1991 1.714691 4.545884 
1 1 1   27    5    2 o  104.228   2.3870  108.963   4.9724  111.507   7.1974  106.641   6.8775  105.386   3.4148  103.070   3.3363 2.315903 4.774039 
1 1 1   27    5    3 o   60.496   3.4096   36.930   4.1201   36.037   5.9327   37.762   5.7262   59.775   4.9626   61.218   4.6769 -1.443188 6.819123 
1 1 1   27    5    4 o  157.832   2.3084  249.720   7.2819  240.268   10.082  260.028   10.529  154.715   3.2583  160.949   3.2708 -6.233917 4.616769 
1 1 1   27    5    5 o  130.503   2.5749  172.722   6.5972  161.962   10.181  180.509   8.6615  126.901   4.0115  134.105   3.2294 -7.203674 5.149872 
1 1 1   27    5    6 o  129.268   2.8665  164.672   6.7818  176.513   12.613  159.857   8.0433  132.327   4.7660  126.208   3.1865 6.119400 5.733088 
1 1 1   27    5    7 o   96.475   2.4676   93.437   4.7601   91.564   6.6466   95.410   6.8204   95.484   3.4805   97.467   3.4988 -1.982849 4.935135 
1 1 1   27    5    8 o   49.132   4.0172   24.457   3.9424   25.502   5.5277   23.376   5.6243   50.218   5.5037   48.045   5.8532 2.173306 8.034357 
1 1 1   27    5    9 o   30.631   5.9645   9.9677   3.7705   10.300   5.1946   9.5971   5.4815   31.114   8.2226   30.147   8.6422 0.9668484 11.92892 
1 1 1   27    5   10 o   88.396   2.7305   79.001   4.7998   74.641   7.0540   82.760   6.5499   86.079   4.0974   90.714   3.6102 -4.634850 5.460973 
1 1 1   27    5   11 o   98.846   2.5865   97.847   5.0851  102.458   7.6712   94.232   6.7917  100.890   3.8018   96.802   3.5080 4.087524 5.172986 
1 1 1   27    5   12 o   89.079   2.8591   79.948   4.9300   79.888   6.2334   80.048   8.0562   89.122   3.4971   89.037   4.5241 0.8432007E-01 5.718124 
1 1 1   27    5   13 o   84.558   2.9901   74.016   4.8020   78.782   6.0390   65.821   7.9192   88.491   3.4122   80.625   4.9111 7.866135 5.980171 
1 1 1   27    5   14 o  116.667   2.3684  136.074   5.4432  131.872   7.0603  142.232   8.5467  114.520   3.0826  118.815   3.5967 -4.295349 4.736897 
1 1 1   27    5   15 f  142.246   2.7890  204.261   7.3293  203.718   8.8136  205.479   13.196  142.241   3.0981  142.251   4.6384 -0.1071167E-01 5.577959 
1 1 1   27    5   16 o   39.947   4.2872   16.349   3.4148   14.667   4.7207   18.195   4.9458   37.764   6.2504   42.130   5.8697 -4.366272 8.574400 
1 1 1   27    5   17 o   42.439   3.9711   18.585   3.3495   20.055   4.6226   16.961   4.8601   44.289   5.2186   40.589   5.9869 3.700226 7.942111 
1 1 1   27    5   18 o   68.831   3.3799   47.997   4.2126   49.581   7.8911   47.366   4.9819   69.294   5.6939   68.369   3.6434 0.9254837 6.759836 
1 1 1   27    5   19 o   99.806   2.1608  100.618   4.3119   98.517   6.0082  102.848   6.1918   98.737   3.0425  100.875   3.0690 -2.137695 4.321565 
1 1 1   27    5   20 o   44.075   3.5883   20.122   3.1613   19.232   4.4032   21.069   4.5415   43.058   5.1132   45.092   5.0358 -2.033691 7.176635 
1 1 1   27    5   21 o  127.632   2.5236  166.989   6.1616  163.673   10.279  168.849   7.6977  126.249   4.0710  129.014   2.9833 -2.764809 5.047109 
1 1 1   27    5   22 o   19.121   5.4423   2.5735   3.1920   2.7098   4.3939   2.4211   4.6450   19.130   7.6342   19.113   7.7583 0.1664162E-01 10.88452 
1 1 1   27    5   23 f   31.759   5.3417   11.826   3.3078   12.511   4.2751   10.805   5.2214   33.380   6.6394   30.137   8.3697 3.242817 10.68335 
1 1 1   27    5   24 o   36.646   6.5340   15.149   4.6168   15.149   4.6168  ?   ?    36.646   6.5340  ?   ?       ?      ? 
1 1 1   27    5   25 o   25.908   7.5304   7.1390   5.7358   6.7758   6.6367   8.2107   11.402   24.499   9.4875   27.317   11.697 -2.818047 15.06079 
1 1 1   27    5   26 o   30.297   7.7081   13.871   6.4375   17.112   7.8078   6.9893   11.376   34.792   10.415   25.802   11.366 8.990129 15.41621 
1 1 1   27    5   27 f   29.106   7.7417   13.140   6.6705   16.818   8.1851   5.8677   11.510   33.490   10.777   24.723   11.117 8.766909 15.48333 
1 1 1   27    5   28 o   35.402   8.3824   20.050   6.6348   17.048   8.0380   26.467   11.753   33.165   10.680   37.639   12.922 -4.474129 16.76483 
1 1 1   27    6    0 o   62.649   4.8801   38.986   5.8218   32.603   7.2782   50.326   9.7009   55.718   6.6924   69.581   7.1044 0.000000 0.000000 
1 1 1   27    6    1 o  127.663   2.2621  163.550   5.7753  165.037   8.2154  162.097   8.1206  128.236   3.2032  127.090   3.1948 1.146133 4.524115 
1 1 1   27    6    2 o   96.868   2.4682   94.199   4.7787   95.270   6.9007   93.213   6.6240   97.391   3.5428   96.346   3.4376 1.044815 4.936434 
1 1 1   27    6    3 o  144.930   2.2691  210.735   6.5758  205.297   9.2028  216.407   9.3995  143.019   3.2173  146.841   3.2006 -3.821777 4.538164 
1 1 1   27    6    4 o  125.832   2.2655  158.910   5.7013  156.961   8.0384  160.882   8.0877  125.054   3.2139  126.610   3.1939 -1.555359 4.531072 
1 1 1   27    6    5 o  161.869   2.3161  263.004   7.4978  263.608   10.667  262.414   10.541  162.050   3.2912  161.688   3.2598 0.3615417 4.632288 
1 1 1   27    6    6 o   55.612   4.2248   31.558   4.5096   30.433   7.4407   32.211   5.6695   54.720   6.7989   56.504   5.0169 -1.784138 8.449572 
1 1 1   27    6    7 o   84.166   2.5592   71.142   4.3046   70.306   5.9563   72.056   6.2281   83.655   3.5600   84.677   3.6776 -1.021851 5.118441 
1 1 1   27    6    8 o   55.121   3.5608   30.687   3.9249   31.270   5.5474   30.104   5.5539   55.650   4.9841   54.592   5.0867 1.058384 7.121509 
1 1 1   27    6    9 o  108.243   2.7048  120.383   5.6471  107.537   9.0069  128.703   7.2489  103.285   4.3602  113.201   3.2018 -9.916954 5.409526 
1 1 1   27    6   10 o  225.749   3.3210  516.331   14.284  509.215   24.106  520.180   17.732  224.202   5.3760  227.296   3.9006 -3.094299 6.641965 
1 1 1   27    6   11 o  100.260   2.5253  101.231   5.0363  102.304   6.7988   99.927   7.4970  100.882   3.3697   99.639   3.7621 1.242607 5.050532 
1 1 1   27    6   12 o   79.331   2.8024   64.002   4.3903   67.852   5.8769   59.140   6.6042   82.112   3.5786   76.550   4.3136 5.561676 5.604795 
1 1 1   27    6   13 o   85.290   2.6828   72.532   4.4813   69.662   5.7300   77.051   7.1909   83.198   3.4436   87.381   4.1147 -4.182648 5.365554 
1 1 1   27    6   14 o  131.042   2.6426  176.828   6.6617  188.092   8.5065  158.963   10.713  136.728   3.1107  125.356   4.2728 11.37107 5.285254 
1 1 1   27    6   15 o   74.448   3.0248   55.683   4.3017   54.560   5.3210   57.803   7.3086   73.513   3.6191   75.383   4.8476 -1.869606 6.049593 
1 1 1   27    6   16 o   58.840   3.1580   35.338   3.6939   38.456   5.1213   31.958   5.3330   61.618   4.1556   56.062   4.7563 5.556374 6.315995 
1 1 1   27    6   17 o   43.131   3.9896   19.130   3.4410   18.732   4.8618   19.529   4.8707   42.670   5.6970   43.592   5.5867 -0.9222031 7.979162 
1 1 1   27    6   18 o   42.097   4.9877   18.759   4.0091   19.493   6.4015   18.285   5.1425   42.245   7.8701   41.950   6.1294 0.2947006 9.975327 
1 1 1   27    6   19 f   63.829   2.7483   41.804   3.4787   46.619   4.8344   36.633   5.0097   67.761   3.5672   59.897   4.1819 7.863594 5.496655 
1 1 1   27    6   20 o   68.391   2.5505   47.703   3.4868   49.357   4.9284   46.046   4.9339   69.602   3.5404   67.180   3.6722 2.422394 5.100905 
1 1 1   27    6   21 o   34.887   4.5646   13.242   3.1100   12.154   4.4401   14.289   4.3574   33.034   6.9408   36.739   5.9302 -3.705601 9.129162 
1 1 1   27    6   22 o   41.769   4.5391   18.835   3.7890   17.873   5.2995   19.841   5.4194   40.628   6.5219   42.909   6.3150 -2.280994 9.078235 
1 1 1   27    6   23 o   78.443   2.8557   62.492   4.3837   57.823   5.5672   70.110   7.1115   74.880   3.7175   82.006   4.3360 -7.125885 5.711438 
1 1 1   27    6   24 o   20.216   6.5891  -1.0989   3.9515  -1.9859   4.2138   5.3657   11.376   14.245   6.5207   26.187   11.452 -11.94156 13.17825 
1 1 1   27    6   25 o   33.141   9.6472   14.482   6.7793   14.482   6.7793  ?   ?    33.141   9.6472  ?   ?       ?      ? 
1 1 1   27    6   26 o   29.804   7.4614   13.170   6.5062   18.468   7.8974   1.9798   11.478   36.215   10.371   23.392   10.730 12.82225 14.92282 
1 1 1   27    6   27 o   21.612   6.9989   1.6095   6.4981   0.1982   7.9933   4.3598   11.159   19.655   8.9903   23.569   10.729 -3.913168 13.99773 
1 1 1   27    6   28 o   21.488   10.141   0.0000   0.0000  ?   ?    0.1120   11.542  ?   ?    21.488   10.141      ?      ? 
1 1 1   27    7    0 o  268.458   4.4151  725.342   23.626  705.219   32.195  748.823   34.778  264.479   6.0937  272.436   6.3906 0.000000 0.000000 
1 1 1   27    7    1 o   62.022   3.3185   38.828   4.1094   36.569   5.8476   41.032   5.7763   60.220   4.8552   63.824   4.5251 -3.604420 6.636979 
1 1 1   27    7    2 o   88.200   2.6049   78.214   4.5922   75.795   6.5331   80.576   6.4563   86.842   3.7615   89.558   3.6046 -2.715614 5.209766 
1 1 1   27    7    3 o   58.555   3.5570   34.597   4.1650   35.324   5.8972   33.873   5.8832   59.174   4.9829   57.936   5.0773 1.237740 7.113973 
1 1 1   27    7    4 o  108.406   2.3381  117.898   5.0670  115.632   7.0378  120.336   7.3011  107.329   3.2786  109.483   3.3344 -2.153893 4.676271 
1 1 1   27    7    5 o  119.351   2.4346  143.141   5.7674  142.264   8.6937  143.830   7.7077  118.993   3.6530  119.709   3.2193 -0.7164154 4.869180 
1 1 1   27    7    6 o  106.978   2.2524  112.668   4.7694   99.619   6.2259  131.202   7.4200   99.632   3.1245  114.324   3.2452 -14.69198 4.504823 
1 1 1   27    7    7 o  128.492   2.5197  167.569   6.3370  157.238   9.8728  174.808   8.2639  125.019   3.9485  131.965   3.1311 -6.946785 5.039317 
1 1 1   27    7    8 o  129.759   2.4074  169.777   6.2012  163.937   9.2647  174.517   8.3468  127.689   3.6278  131.830   3.1657 -4.141479 4.814871 
1 1 1   27    7    9 o  162.490   2.6240  265.625   8.5254  266.714   12.201  264.587   11.918  162.806   3.7470  162.174   3.6744 0.6312866 5.247979 
1 1 1   27    7   10 o   51.752   3.9793   27.020   4.0923   25.917   5.4422   28.454   6.2079   50.575   5.3803   52.928   5.8644 -2.352852 7.958586 
1 1 1   27    7   11 o  116.399   2.3983  136.633   5.5592  141.369   7.6011  131.187   8.1515  118.608   3.2043  114.190   3.5693 4.418251 4.796591 
1 1 1   27    7   12 o   68.215   2.9568   46.944   4.0301   46.672   5.5716   47.242   5.8365   68.021   4.0955   68.410   4.2658 -0.3889236 5.913603 
1 1 1   27    7   13 o   75.520   2.8016   57.646   4.2159   51.735   5.9371   63.658   5.9876   71.576   4.1474   79.465   3.7675 -7.888702 5.603129 
1 1 1   27    7   14 o   63.393   3.6289   41.522   4.2894   42.657   5.2425   39.223   7.4609   64.942   4.0363   61.844   6.0320 3.098114 7.257854 
1 1 1   27    7   15 o   72.913   4.4785   50.945   4.9058   49.106   5.3479   60.710   12.322   69.703   3.8362   76.122   8.0939 -6.418854 8.956960 
1 1 1   27    7   16 f   29.638   5.7357   9.5402   3.5013   9.9826   4.9532   9.0983   4.9501   30.293   8.0400   28.982   8.1823 1.311493 11.47133 
1 1 1   27    7   17 o   45.827   3.5467   21.534   3.2311   18.628   4.5133   24.589   4.6277   42.589   5.2987   49.066   4.7158 -6.476292 7.093305 
1 1 1   27    7   18 o   91.250   2.5580   84.521   4.5213   84.131   7.3619   84.757   5.7291   90.920   4.0485   91.580   3.1279 -0.6599579 5.116076 
1 1 1   27    7   19 o   74.001   2.6308   56.249   3.8464   59.747   5.1622   51.882   5.7671   76.731   3.3638   71.271   4.0459 5.460144 5.261648 
1 1 1   27    7   20 o   70.052   2.4639   49.780   3.4436   45.544   4.7031   54.675   5.0560   66.841   3.5182   73.262   3.4506 -6.421303 4.927896 
1 1 1   27    7   21 o   29.276   5.5030   9.8195   3.2783   10.271   4.6506   9.3732   4.6221   29.958   7.7165   28.594   7.8478 1.364824 11.00599 
1 1 1   27    7   22 o   51.626   3.5770   27.681   3.6715   31.975   5.5218   24.279   4.9156   55.202   5.0015   48.050   5.1151 7.151741 7.153924 
1 1 1   27    7   23 o   29.466   5.5913   9.7253   3.4574   6.1676   4.4924   14.894   5.4149   23.360   7.9906   35.571   7.8231 -12.21175 11.18264 
1 1 1   27    7   24 o   31.733   6.6646   13.570   4.1164   14.391   4.4433   8.5944   10.935   35.677   6.4649   27.790   11.656 7.887257 13.32920 
1 1 1   27    7   25 o   36.462   12.832   0.0000   0.0000  ?   ?    21.818   11.651  ?   ?    36.462   12.832      ?      ? 
1 1 1   27    7   26 o   18.040   8.5288  -4.4865   8.2107  -4.4865   8.2107  ?   ?    18.040   8.5288  ?   ?       ?      ? 
1 1 1   27    7   27 o   22.640   7.0733   4.4529   6.5028   7.5393   7.9741  -1.6741   11.235   24.269   10.053   21.010   9.9536 3.259304 14.14666 
1 1 1   27    7   28 o   25.002   7.5838   9.0336   6.3636   7.6671   7.5776   12.303   11.721   23.587   9.7866   26.417   11.588 -2.829676 15.16768 
1 1 1   27    8    0 o  120.783   3.3001  146.211   7.8093  142.479   10.091  151.784   12.331  118.948   4.2535  122.617   5.0469 0.000000 0.000000 
1 1 1   27    8    1 o   29.462   6.2084   9.1091   4.0091   6.7174   6.0013   11.037   5.3876   26.700   9.2273   32.224   8.3086 -5.524612 12.41676 
1 1 1   27    8    2 o  102.264   2.5167  104.837   5.1107  106.778   7.7323  103.331   6.8105  103.077   3.7507  101.450   3.3566 1.627235 5.033350 
1 1 1   27    8    3 o  172.607   2.5305  299.047   8.6466  300.965   13.223  297.614   11.429  173.036   3.8209  172.179   3.3188 0.8571167 5.060978 
1 1 1   27    8    4 o  110.221   2.4811  121.583   5.4201  125.242   8.2907  118.852   7.1628  111.635   3.7133  108.807   3.2915 2.827538 4.962156 
1 1 1   27    8    5 o   91.479   2.6464   84.198   4.8151   83.343   7.1775   84.897   6.4930   91.030   3.9423   91.927   3.5316 -0.8966370 5.292837 
1 1 1   27    8    6 o  155.993   2.4385  244.470   7.5393  244.447   11.455  244.488   10.014  155.938   3.6729  156.048   3.2087 -0.1100769 4.877083 
1 1 1   27    8    7 o  143.214   3.7407  208.513   8.3049  205.843   19.235  209.125   9.2073  142.122   6.7671  144.306   3.1902 -2.183472 7.481346 
1 1 1   27    8    8 o  105.184   2.7697  111.151   5.7872  113.392   8.7436  109.405   7.7202  106.087   4.1209  104.281   3.7017 1.806824 5.539355 
1 1 1   27    8    9 o  120.789   2.4161  146.104   5.8115  140.914   7.8070  152.554   8.7033  118.415   3.2965  123.163   3.5332 -4.748512 4.832242 
1 1 1   27    8   10 o  129.295   2.2612  167.954   5.8468  169.949   8.3196  166.007   8.2187  130.053   3.1985  128.536   3.1970 1.517120 4.522347 
1 1 1   27    8   11 o   83.164   2.6027   69.681   4.3251   70.841   6.0213   68.445   6.2166   83.894   3.5886   82.435   3.7706 1.458496 5.205345 
1 1 1   27    8   12 o  139.791   2.2281  196.350   6.2274  201.993   8.9386  191.028   8.6809  141.740   3.1532  137.841   3.1489 3.899872 4.456225 
1 1 1   27    8   13 o   49.525   3.7081   24.957   3.6641   24.907   5.0098   25.014   5.3728   49.502   5.0602   49.549   5.4217 -0.4678345E-01 7.416247 
1 1 1   27    8   14 o  107.254   2.5717  118.603   5.3936  133.345   7.2297  100.100   8.0996  115.061   3.1417   99.448   4.0723 15.61226 5.143317 
1 1 1   27    8   15 o   40.422   5.3727   16.970   4.0948   16.041   5.1008   18.654   6.8673   39.447   6.4653   41.396   8.5829 -1.948471 10.74550 
1 1 1   27    8   16 o   70.691   2.9588   50.339   4.1599   47.281   5.5401   54.293   6.2985   68.280   4.0569   73.103   4.3079 -4.823257 5.917521 
1 1 1   27    8   17 o   70.494   2.6732   50.422   3.7641   53.794   5.3633   47.149   5.2840   72.843   3.6814   68.145   3.8770 4.697487 5.346398 
1 1 1   27    8   18 o   72.998   2.9483   55.855   4.1210   48.416   6.6082   60.589   5.2716   68.673   4.8113   77.324   3.4088 -8.650780 5.896513 
1 1 1   27    8   19 o   58.834   2.9118   35.409   3.4170   39.103   4.9244   31.979   4.7453   61.835   3.9819   55.833   4.2496 6.002129 5.823561 
1 1 1   27    8   20 o   40.558   4.4440   19.247   3.2088   10.808   4.8042   26.043   4.3115   30.824   7.7860   50.291   4.2866 -19.46682 8.887964 
1 1 1   27    8   21 o   29.266   5.1898   10.018   3.1580   13.265   4.3150   6.2732   4.6343   34.629   6.4705   23.904   8.1159 10.72536 10.37954 
1 1 1   27    8   22 o   73.795   2.6051   55.915   3.8422   53.493   5.3239   58.546   5.5505   72.127   3.6907   75.464   3.6776 -3.336983 5.210179 
1 1 1   27    8   23 f   49.356   3.9199   26.316   3.8372   22.915   5.4682   29.615   5.3860   45.935   5.9521   52.777   5.1026 -6.841896 7.839883 
1 1 1   27    8   24 f   25.685   6.7598   7.8460   4.0923   8.5841   4.3798   2.7708   11.485   26.762   7.7425   24.608   11.083 2.153902 13.51955 
1 1 1   27    8   25 o   38.005   7.7340   22.545   6.7401   27.209   8.4217   14.234   11.242   45.630   9.5379   30.381   12.177 15.24846 15.46791 
1 1 1   27    8   26 o   27.393   10.392   10.334   7.8462   10.334   7.8462  ?   ?    27.393   10.392  ?   ?       ?      ? 
1 1 1   27    8   27 o   35.036   7.5822   20.687   6.5027   24.728   7.9229   12.348   11.382   42.397   9.5702   27.675   11.763 14.72123 15.16437 
1 1 1   27    9    0 o  175.411   4.1917  311.144   13.483  311.867   16.176  309.499   24.408  176.083   4.6001  174.740   7.0086 0.000000 0.000000 
1 1 1   27    9    1 f  158.760   2.6081  253.257   8.2808  250.233   11.632  256.363   11.791  157.800   3.6858  159.720   3.6911 -1.919983 5.216278 
1 1 1   27    9    2 o   63.978   3.3598   41.050   4.2851   45.928   6.3037   36.859   5.8425   67.502   4.6693   60.454   4.8322 7.047684 6.719558 
1 1 1   27    9    3 o  117.385   2.4210  138.629   5.6592  135.693   8.3521  141.122   7.6949  116.208   3.5936  118.562   3.2451 -2.354370 4.841980 
1 1 1   27    9    4 o  171.753   2.5557  297.509   8.7382  283.601   12.806  309.626   11.953  167.935   3.8128  175.570   3.4042 -7.635315 5.111343 
1 1 1   27    9    5 o   70.777   2.8343   50.115   3.9953   44.200   5.4395   57.045   5.8875   66.258   4.1048   75.296   3.9095 -9.038223 5.668664 
1 1 1   27    9    6 o  145.153   2.8372  212.346   8.0676  211.080   12.744  213.194   10.422  144.691   4.4038  145.616   3.5786 -0.9251099 5.674472 
1 1 1   27    9    7 o  111.485   2.6368  124.827   5.8441  106.995   8.0671  144.520   8.4778  103.087   3.9127  119.883   3.5359 -16.79540 5.273690 
1 1 1   27    9    8 o   87.780   3.6001   81.452   5.8226   68.310   9.9983   88.196   7.1625   81.959   6.0996   93.601   3.8261 -11.64267 7.200282 
1 1 1   27    9    9 o  126.532   2.3900  160.895   6.0075  161.474   9.0411  160.438   8.0388  126.697   3.5680  126.366   3.1808 0.3302307 4.779938 
1 1 1   27    9   10 o  150.424   2.4218  227.813   7.2317  225.803   10.887  229.401   9.6744  149.774   3.6345  151.074   3.2019 -1.299530 4.843699 
1 1 1   27    9   11 o   29.252   5.8940   9.1496   3.6369   10.344   4.9944   7.8018   5.3066   31.050   7.9959   27.454   8.6617 3.596912 11.78809 
1 1 1   27    9   12 o   58.441   3.2657   34.544   3.8138   33.445   5.2629   35.759   5.5344   57.470   4.5788   59.412   4.6576 -1.942429 6.531379 
1 1 1   27    9   13 o  125.410   2.8028  153.745   6.3949  146.736   7.5276  171.922   12.122  120.713   3.1180  130.107   4.6585 -9.394089 5.605643 
1 1 1   27    9   14 o   68.563   3.4457   48.703   4.5283   51.259   5.7381   44.485   7.3726   71.175   4.0310   65.951   5.5895 5.224373 6.891375 
1 1 1   27    9   15 o   61.852   3.2167   39.076   3.9202   40.121   5.1629   37.654   6.0241   62.926   4.1024   60.778   4.9558 2.148022 6.433489 
1 1 1   27    9   16 o   38.283   4.8710   16.269   3.5155   19.619   4.6771   11.917   5.3301   43.697   5.3516   32.868   8.1404 10.82962 9.742002 
1 1 1   27    9   17 f   27.343   5.7035   8.0982   3.3005   7.6186   4.3404   8.7557   5.0822   26.447   7.7258   28.238   8.3923 -1.790409 11.40695 
1 1 1   27    9   18 o   51.835   3.8022   27.227   3.8168   30.367   6.3673   25.466   4.7685   53.926   5.9037   49.744   4.7930 4.182236 7.604364 
1 1 1   27    9   19 o   49.012   3.3509   25.149   3.2396   22.248   4.7992   27.578   4.3910   46.220   5.1917   51.804   4.2381 -5.584015 6.701885 
1 1 1   27    9   20 o   83.060   3.0363   65.465   4.7095   87.670   8.7606   56.440   5.5851   91.879   4.7675   74.242   3.7614 17.63754 6.072656 
1 1 1   27    9   21 o   55.356   3.1742   31.873   3.5108   32.823   4.9140   30.883   5.0178   56.255   4.3676   54.457   4.6071 1.797569 6.348317 
1 1 1   27    9   22 o   31.913   5.1874   11.787   3.2437   11.596   4.5687   11.982   4.6059   31.636   7.3539   32.189   7.3182 -0.5530205 10.37474 
1 1 1   27    9   23 o   33.907   6.8304   13.872   3.8583   13.788   4.1050   14.509   11.299   35.694   5.7502   32.120   12.392 3.574329 13.66087 
1 1 1   27    9   24 f   49.590   6.7060   32.516   4.6779   33.341   5.1159   28.309   11.555   56.112   4.5586   43.067   12.614 13.04526 13.41209 
1 1 1   27    9   25 o   58.270   6.7780   44.008   7.2364   44.379   9.0164   43.336   12.131   61.490   7.3316   55.050   11.402 6.440399 13.55594 
1 1 1   27    9   26 o   30.217   7.9149   14.576   6.4737   15.910   7.8334   11.702   11.498   32.700   10.545   27.734   11.806 4.965811 15.82982 
1 1 1   27    9   27 f   25.685   10.093   9.4257   7.5712   9.4257   7.5712  ?   ?    25.685   10.093  ?   ?       ?      ? 
1 1 1   27   10    0 o   40.393   6.7276   28.987   6.1646   40.619   7.1887  -3.3374   11.984   62.735   5.8231   18.050   12.130 0.000000 0.000000 
1 1 1   27   10    1 o   80.762   2.8021   64.840   4.4959   55.981   6.0167   76.040   6.7654   74.582   4.0336   86.942   3.8907 -12.35999 5.604237 
1 1 1   27   10    2 o  115.733   2.6265  128.766   5.7520  117.681   6.9509  152.850   10.245  108.258   3.2103  123.208   4.1578 -14.94971 5.252934 
1 1 1   27   10    3 o   36.940   4.8861   14.503   3.4779   17.183   4.7476   11.400   5.1094   41.173   5.7655   32.708   7.8901 8.464359 9.772146 
1 1 1   27   10    4 o   67.269   3.3479   45.474   4.4893   40.643   6.1429   51.011   6.5771   63.438   4.8417   71.101   4.6252 -7.663105 6.695818 
1 1 1   27   10    5 o  111.834   2.6048  125.818   5.8256  126.102   8.1874  125.528   8.2908  111.967   3.6562  111.701   3.7112 0.2651062 5.209633 
1 1 1   27   10    6 o   92.523   2.7794   86.246   5.1387   84.961   7.3899   87.450   7.1506   91.839   4.0233   93.206   3.8359 -1.366440 5.558868 
1 1 1   27   10    7 o   47.214   4.1747   22.670   3.9376   23.687   5.5368   21.629   5.6010   48.308   5.7308   46.120   6.0722 2.187614 8.349472 
1 1 1   27   10    8 o   26.135   5.9022   6.0528   4.3269  -4.4357   7.1648   12.074   5.4287   18.698   8.5353   33.573   8.1543 -14.87585 11.80444 
1 1 1   27   10    9 o   86.243   2.6872   75.479   4.5995   67.425   6.6680   82.790   6.3528   81.774   4.0771   90.712   3.5017 -8.937973 5.374440 
1 1 1   27   10   10 o   97.915   2.7105   96.179   5.2838   92.253   7.0857  101.096   7.9303   95.700   3.7021  100.130   3.9600 -4.429565 5.420960 
1 1 1   27   10   11 o   62.306   3.2139   39.284   4.0043   40.328   5.6985   38.266   5.6279   63.129   4.5134   61.484   4.5767 1.645222 6.427852 
1 1 1   27   10   12 o   33.720   5.3632   12.280   3.5333   12.739   4.9277   11.794   5.0689   34.421   7.3714   33.018   7.7923 1.403713 10.72649 
1 1 1   27   10   13 o   95.542   2.7125   92.376   5.1215   93.022   6.7579   91.504   7.8500   96.015   3.5192   95.068   4.1287 0.9471130 5.424996 
1 1 1   27   10   14 o   92.898   2.3890   87.283   4.4240   94.600   6.2208   79.796   6.2928   96.887   3.2104   88.910   3.5389 7.977142 4.778093 
1 1 1   27   10   15 o   68.557   2.9643   48.763   3.9640   54.063   5.2577   41.781   6.0342   73.107   3.5959   64.006   4.7137 9.100853 5.928681 
1 1 1   27   10   16 o   49.688   3.4447   25.411   3.4025   26.716   4.6462   23.901   4.9966   51.147   4.5419   48.228   5.1803 2.919724 6.889438 
1 1 1   27   10   17 o   64.837   3.0285   42.967   3.9234   44.035   5.4766   41.840   5.6234   65.701   4.1678   63.972   4.3952 1.729023 6.057086 
1 1 1   27   10   18 o   53.594   2.9680   29.485   3.1629   25.607   4.4240   33.540   4.5237   49.908   4.4321   57.280   3.9488 -7.371155 5.935995 
1 1 1   27   10   19 o   52.339   3.0585   28.166   3.1985   29.498   4.6483   26.967   4.4079   53.506   4.3437   51.172   4.3070 2.334274 6.117023 
1 1 1   27   10   20 o   54.059   3.3712   30.677   3.5775   23.920   5.0092   37.712   5.1110   47.703   5.2504   60.415   4.2299 -12.71227 6.742330 
1 1 1   27   10   21 o   33.771   5.0123   12.997   3.2733   14.011   4.4957   11.853   4.7752   35.471   6.5838   32.072   7.5594 3.399143 10.02453 
1 1 1   27   10   22 o   45.616   3.6860   22.163   3.3550   20.307   4.6986   24.095   4.7922   43.570   5.3921   47.663   5.0272 -4.093380 7.372066 
1 1 1   27   10   23 o   43.697   6.7341   29.069   4.8664   31.991   5.3610   15.385   11.600   54.895   4.8830   32.499   12.552 22.39543 13.46818 
1 1 1   27   10   24 o   44.129   6.9260   29.563   5.7972   34.122   6.7847   17.233   11.159   55.333   6.1308   32.924   12.421 22.40852 13.85198 
1 1 1   27   10   25 o   34.691   8.2546   18.679   6.7164   18.845   8.3066   18.365   11.414   36.184   10.724   33.198   12.552 2.986343 16.50912 
1 1 1   27   10   26 o   26.688   7.7987   9.4340   6.3382   6.4394   7.6288   16.108   11.389   23.327   9.7578   30.049   12.168 -6.721613 15.59745 
1 1 1   27   10   27 f   36.048   7.8916   21.509   6.2211   21.000   7.9421   22.317   10.008   36.999   10.338   35.098   11.926 1.901512 15.78321 
1 1 1   27   11    0 o   44.677   8.9880   30.721   6.3804   34.524   7.1507   15.865   14.132   57.489   6.3543   31.866   16.815 0.000000 0.000000 
1 1 1   27   11    1 o  175.908   3.0034  311.308   10.388  308.855   13.484  314.889   16.293  175.179   3.8486  176.636   4.6121 -1.456573 6.006894 
1 1 1   27   11    2 o   91.966   2.9890   84.352   5.4555   78.490   7.1956   92.277   8.3664   88.273   4.0758   95.659   4.3730 -7.386482 5.977925 
1 1 1   27   11    3 o   61.043   3.7791   37.375   4.5657   35.376   5.9754   40.179   7.0773   59.142   5.0517   62.944   5.6218 -3.802708 7.558118 
1 1 1   27   11    4 o   69.008   3.2876   48.044   4.5282   52.407   6.5081   43.949   6.3044   72.061   4.5156   65.954   4.7794 6.107040 6.575220 
1 1 1   27   11    5 o   94.945   2.4464   90.632   4.6453   89.439   6.5423   91.846   6.5969   94.314   3.4684   95.577   3.4511 -1.263374 4.892829 
1 1 1   27   11    6 o  100.258   2.4222  101.164   4.8463  109.330   6.8782   93.113   6.8294  104.300   3.2973   96.215   3.5490 8.084259 4.844342 
1 1 1   27   11    7 o  114.501   2.5290  132.742   5.7016  137.068   7.5065  126.844   8.7659  116.787   3.2137  112.215   3.9059 4.571976 5.058041 
1 1 1   27   11    8 o  125.574   2.5588  159.955   6.2716  152.894   9.9041  164.682   8.1033  123.145   4.0213  128.003   3.1653 -4.857620 5.117601 
1 1 1   27   11    9 o   63.213   2.9335   39.698   3.6714   36.112   4.7952   44.778   5.7076   59.837   4.0069   66.590   4.2856 -6.752869 5.866976 
1 1 1   27   11   10 o   34.998   5.4139   13.119   3.6830   12.698   5.0959   13.579   5.3289   34.413   7.6070   35.582   7.7056 -1.168995 10.82782 
1 1 1   27   11   11 o   75.442   2.7751   57.451   4.1844   59.509   6.0539   55.568   5.7901   76.730   3.9450   74.154   3.9041 2.576218 5.550232 
1 1 1   27   11   12 o  107.515   2.7721  116.839   5.9591  119.092   8.5533  114.715   8.3070  108.515   3.9411  106.514   3.8995 2.000313 5.544194 
1 1 1   27   11   13 o  139.274   2.7392  196.437   7.6170  188.694   10.947  203.704   10.605  136.555   4.0083  141.993   3.7345 -5.437912 5.478349 
1 1 1   27   11   14 o   43.681   4.1135   19.614   3.5767   22.218   5.1509   17.189   4.9704   46.536   5.5343   40.825   6.0874 5.711388 8.227085 
1 1 1   27   11   15 o   79.830   2.5844   64.246   4.0932   62.080   5.4168   67.127   6.2492   78.325   3.4579   81.334   3.8417 -3.009338 5.168746 
1 1 1   27   11   16 o   34.783   4.7281   12.852   3.2178   11.025   4.4236   14.906   4.6893   31.750   7.1399   37.816   6.2001 -6.066288 9.456218 
1 1 1   27   11   17 f   37.220   4.3976   14.839   3.1711   16.679   4.4407   12.924   4.5299   40.038   5.5456   34.401   6.8266 5.637581 8.795226 
1 1 1   27   11   18 o   59.479   2.9174   35.451   3.4281   30.567   4.4527   42.559   5.3718   54.586   4.0785   64.372   4.1724 -9.785652 5.834710 
1 1 1   27   11   19 o   44.994   3.7377   21.179   3.3610   22.248   4.8564   20.197   4.6564   46.089   5.2684   43.900   5.3034 2.189178 7.475477 
1 1 1   27   11   20 o   78.279   2.6085   62.903   4.0809   62.926   5.6667   62.878   5.8819   78.334   3.6171   78.225   3.7596 0.1082458 5.217039 
1 1 1   27   11   21 o   17.915   5.2852   1.6682   3.1561   2.0914   4.2876   1.1677   4.6628   18.127   7.4217   17.703   7.5267 0.4246140 10.57040 
1 1 1   27   11   22 o   27.044   5.5258   8.6929   3.3454   5.1790   4.8198   11.960   4.6471   22.126   8.2008   31.962   7.4083 -9.836044 11.05151 
1 1 1   27   11   23 o   44.436   6.8985   21.281   4.6089   19.269   5.0009   32.625   11.875   41.880   5.9705   46.992   12.438 -5.111923 13.79698 
1 1 1   27   11   24 o   30.663   6.6514   13.738   4.5001   15.142   4.9503   7.0533   10.801   35.664   7.1924   25.661   11.191 10.00319 13.30276 
1 1 1   27   11   25 o   38.877   12.551   0.0000   0.0000  ?   ?    25.137   11.095  ?   ?    38.877   12.551      ?      ? 
1 1 1   27   11   26 o   39.824   8.2778   24.515   6.7456   21.716   8.2618   30.112   11.683   38.319   10.481   41.330   12.815 -3.010624 16.55553 
1 1 1   27   12    0 o  156.538   3.2778  244.780   10.110  234.514   13.159  259.571   15.795  152.633   4.3183  160.443   4.9325 0.000000 0.000000 
1 1 1   27   12    1 o   65.921   3.1569   43.836   4.1537   40.172   5.8023   47.687   5.9488   63.078   4.5993   68.763   4.3256 -5.685524 6.313820 
1 1 1   27   12    2 o   72.859   3.0643   53.594   4.4560   54.499   6.1388   52.587   6.4783   73.531   4.1743   72.186   4.4872 1.345718 6.128611 
1 1 1   27   12    3 o   73.718   3.6875   54.807   4.9893   54.482   5.9649   55.565   9.1039   73.534   4.0559   73.901   6.1595 -0.3665543 7.374935 
1 1 1   27   12    4 o   28.606   6.1174   8.5868   3.7996   9.2195   5.1432   7.8267   5.6376   29.478   8.3461   27.734   8.9460 1.744066 12.23472 
1 1 1   27   12    5 o   66.498   3.0817   44.585   4.0854   39.902   5.6808   49.601   5.8796   62.862   4.5184   70.134   4.1917 -7.271866 6.163314 
1 1 1   27   12    6 o   80.580   2.6927   65.392   4.3386   67.389   6.1732   63.443   6.0989   81.801   3.7733   79.359   3.8426 2.441498 5.385468 
1 1 1   27   12    7 f   20.394   5.8205   1.9040   3.7274   3.4991   5.1893   0.2038   5.3574   21.909   8.4103   18.878   8.0485 3.030706 11.64096 
1 1 1   27   12    8 o   74.532   2.8406   55.402   4.1572   42.109   5.5835   71.938   6.2275   64.562   4.3241   84.503   3.6848 -19.94040 5.681159 
1 1 1   27   12    9 o   83.216   3.0283   69.524   4.7928   71.617   8.2069   68.441   5.9042   84.022   4.8837   82.409   3.5822 1.613014 6.056678 
1 1 1   27   12   10 o   55.548   3.6153   31.126   3.9344   40.732   5.8707   23.295   5.3009   63.345   4.6339   47.751   5.5506 15.59471 7.230688 
1 1 1   27   12   11 o   48.351   4.4516   23.872   4.2869   21.290   5.7971   26.987   6.3684   45.471   6.3745   51.231   6.2154 -5.760262 8.903110 
1 1 1   27   12   12 o   42.986   4.6652   18.788   3.9025   17.892   4.9277   20.296   6.3912   41.766   5.8992   44.206   7.2289 -2.439743 9.330452 
1 1 1   27   12   13 o   96.510   2.4007   94.261   4.6171   90.806   6.7481   97.303   6.3310   94.798   3.5592   98.222   3.2228 -3.424248 4.801493 
1 1 1   27   12   14 o   54.478   3.3049   30.287   3.5907   33.449   5.1624   27.324   4.9977   57.270   4.5071   51.686   4.8347 5.583546 6.609699 
1 1 1   27   12   15 f   41.617   4.3773   18.603   3.4603   20.522   4.5947   16.088   5.2597   44.673   5.1426   38.560   7.0851 6.112865 8.754698 
1 1 1   27   12   16 o   35.041   4.7616   13.537   3.2135   15.845   4.3304   10.709   4.7940   39.071   5.5418   31.010   7.7447 8.060863 9.523173 
1 1 1   27   12   17 o   47.141   3.3558   22.729   3.1243   18.200   4.2118   28.270   4.6587   41.879   5.0286   52.403   4.4451 -10.52428 6.711604 
1 1 1   27   12   18 o   54.413   3.3265   30.538   3.6018   26.545   4.9327   35.099   5.2716   50.548   4.8792   58.279   4.5228 -7.730602 6.652993 
1 1 1   27   12   19 o   62.271   3.1123   38.967   3.8031   34.102   4.8393   46.824   6.1500   57.438   4.2126   67.105   4.5824 -9.666382 6.224505 
1 1 1   27   12   20 o   46.172   3.7051   22.533   3.4111   22.765   4.6653   22.267   5.0001   46.531   5.0131   45.812   5.4572 0.7194138 7.410281 
1 1 1   27   12   21 o   31.717   5.2482   11.628   3.2667   10.115   4.3875   13.509   4.8935   29.361   7.4552   34.073   7.3887 -4.711700 10.49632 
1 1 1   27   12   22 o   40.466   5.5372   22.352   4.0868   28.372   5.0533   10.970   6.9482   51.695   4.8876   29.236   9.9375 22.45943 11.07441 
1 1 1   27   12   23 o   46.606   6.7287   33.068   4.6737   35.614   5.1148   20.188   11.504   57.999   4.4094   35.213   12.714 22.78631 13.45733 
1 1 1   27   12   24 o   28.287   6.3901   11.674   4.4032   13.697   4.8398   1.9504   10.609   33.686   7.3855   22.887   10.430 10.79828 12.78030 
1 1 1   27   12   25 o   29.055   7.4907   6.3849   4.8485   1.6191   5.3504   28.271   11.466   18.073   7.8792   40.036   12.742 -21.96311 14.98150 
1 1 1   27   12   26 o   18.710   6.3104  -2.9606   6.2898  -2.1416   7.6544  -4.6636   11.037   17.863   8.3835   19.557   9.4341 -1.693655 12.62083 
1 1 1   27   13    0 o   22.136   9.4671   4.0094   7.4883   10.545   12.156   0.0128   9.5062   26.758   15.086   17.513   11.442 0.000000 0.000000 
1 1 1   27   13    1 o   67.829   3.6436   46.837   4.7522   45.688   7.8334   47.505   5.9778   67.046   5.8419   68.612   4.3563 -1.566338 7.287263 
1 1 1   27   13    2 o   83.766   2.6221   70.836   4.3795   75.963   6.1330   65.500   6.2560   86.895   3.5290   80.638   3.8791 6.256462 5.244143 
1 1 1   27   13    3 o   75.275   2.9638   56.895   4.4312   55.044   5.8888   59.312   6.7282   73.901   3.9843   76.649   4.3889 -2.747925 5.927636 
1 1 1   27   13    4 o  111.965   2.4561  126.617   5.4712  131.917   7.4660  120.469   8.0409  114.546   3.2589  109.383   3.6756 5.162987 4.912292 
1 1 1   27   13    5 o  148.029   2.2652  220.224   6.7050  224.112   9.6060  216.530   9.3632  149.299   3.2170  146.759   3.1900 2.540588 4.530482 
1 1 1   27   13    6 o   60.065   3.2419   36.491   3.8899   36.515   5.3745   36.464   5.6373   60.103   4.4711   60.028   4.6955 0.7483673E-01 6.483736 
1 1 1   27   13    7 o  102.366   2.3199  105.472   4.7474  101.962   6.7180  108.975   6.7098  100.653   3.3372  104.079   3.2234 -3.426186 4.639715 
1 1 1   27   13    8 o   68.302   3.0012   47.138   4.0890   47.987   6.0279   46.415   5.5651   68.846   4.3779   67.758   4.1066 1.087349 6.002446 
1 1 1   27   13    9 o   99.106   3.1038   99.965   5.5996   98.650   10.290  100.518   6.6742   98.356   5.2312   99.857   3.3419 -1.501251 6.207571 
1 1 1   27   13   10 o   59.563   3.6515   36.023   4.3229   34.930   5.7640   37.428   6.5354   58.587   4.9192   60.538   5.3977 -1.951717 7.303034 
1 1 1   27   13   11 o   39.174   5.3400   17.740   3.8621   21.422   4.8836   11.593   6.3103   45.803   5.3310   32.546   9.2544 13.25774 10.68005 
1 1 1   27   13   12 f   59.381   3.1166   35.855   3.6974   36.576   5.1460   35.085   5.3160   60.024   4.2866   58.738   4.5252 1.286362 6.233203 
1 1 1   27   13   13 o   46.656   3.7164   22.384   3.4115   17.476   4.7111   27.793   4.9467   41.157   5.7234   52.154   4.7423 -10.99751 7.432791 
1 1 1   27   13   14 o   83.712   2.4715   70.850   4.1308   73.167   6.0565   68.835   5.6485   84.968   3.5640   82.456   3.4252 2.511795 4.943027 
1 1 1   27   13   15 o   69.043   3.0462   48.688   4.2046   50.068   6.0555   47.404   5.8425   69.980   4.3266   68.106   4.2893 1.874542 6.092431 
1 1 1   27   13   16 o   39.495   4.0460   16.415   3.1664   17.064   4.2592   15.614   4.7342   40.510   5.2571   38.480   6.1516 2.029919 8.091906 
1 1 1   27   13   17 f   26.776   5.5465   7.6575   3.1693   5.5711   4.0930   10.782   5.0085   22.844   7.6271   30.708   8.0549 -7.864515 11.09294 
1 1 1   27   13   18 o   50.128   3.4907   26.083   3.4893   24.213   4.7216   28.333   5.1794   48.175   4.9005   52.081   4.9724 -3.906101 6.981371 
1 1 1   27   13   19 o   52.358   3.3058   28.608   3.4187   28.708   4.5049   28.473   5.2496   52.641   4.2789   52.075   5.0404 0.5660858 6.611683 
1 1 1   27   13   20 f   24.380   5.9047   6.4091   3.4349   4.7233   4.4101   9.0088   5.4765   21.387   7.8574   27.373   8.8160 -5.985844 11.80935 
1 1 1   27   13   21 o   32.146   5.4287   12.227   3.4469   11.723   4.8438   12.745   4.9061   31.410   7.7484   32.881   7.6057 -1.470720 10.85746 
1 1 1   27   13   22 o   24.958   5.7490   7.7933   3.8801   11.378   4.6426  -0.5121   7.0663   30.799   7.5785   19.117   8.6471 11.68191 11.49806 
1 1 1   27   13   23 o   38.772   6.6945   21.708   4.4044   22.671   4.7931   16.479   11.165   45.637   5.2513   31.908   12.316 13.72872 13.38901 
1 1 1   27   13   24 o   22.327   6.7071   4.4979   4.2865   4.3906   4.6811   5.0549   10.666   20.444   7.9575   24.210   10.799 -3.765932 13.41419 
1 1 1   27   13   25 o   20.711   6.6515   0.7395   6.3917   5.6752   7.8334  -9.0931   11.056   22.849   9.7365   18.572   9.0648 4.277325 13.30305 
1 1 1   27   14    0 o   45.605   7.5484   25.871   5.4957   28.263   6.6985   20.945   9.6124   51.628   6.6651   39.583   13.546 0.000000 0.000000 
1 1 1   27   14    1 o   26.093   6.0362   6.7471   3.6891   4.9396   5.1887   8.5949   5.2461   23.629   8.5382   28.556   8.5347 -4.926823 12.07237 
1 1 1   27   14    2 o   59.667   3.3231   36.019   3.9621   34.024   5.5616   38.075   5.6458   57.975   4.7965   61.359   4.6006 -3.384224 6.646209 
1 1 1   27   14    3 o  144.846   2.4291  212.180   6.9658  203.205   10.501  219.231   9.3084  142.024   3.6970  147.667   3.1518 -5.643021 4.858159 
1 1 1   27   14    4 o   61.624   3.5550   38.535   4.3765   36.381   6.1809   40.700   6.1978   59.873   5.1617   63.375   4.8898 -3.502136 7.110053 
1 1 1   27   14    5 o   29.924   6.9745   9.0875   4.4538   8.3190   8.9498   9.3404   5.1348   30.315   11.187   29.532   8.3321 0.7821007 13.94908 
1 1 1   27   14    6 o   62.553   3.1323   39.715   3.9092   37.548   5.6155   41.754   5.4454   60.860   4.6135   64.246   4.2379 -3.386440 6.264526 
1 1 1   27   14    7 o   91.302   2.5214   84.101   4.5855   84.229   6.7991   83.994   6.2105   91.329   3.7223   91.274   3.4021 0.5447388E-01 5.042836 
1 1 1   27   14    8 f   60.702   3.3336   37.542   4.0327   36.080   5.8850   38.836   5.5371   59.537   4.9423   61.867   4.4750 -2.329998 6.667229 
1 1 1   27   14    9 o   61.974   4.0086   39.936   4.8792   32.591   7.0715   46.610   6.7407   56.285   6.2819   67.663   4.9811 -11.37799 8.017117 
1 1 1   27   14   10 o   51.145   3.9233   26.928   3.8601   27.385   4.8651   26.153   6.3420   51.901   4.6869   50.390   6.2930 1.510780 7.846585 
1 1 1   27   14   11 o   25.166   5.8906   6.2368   3.6081   9.0925   5.0896   3.3517   5.1157   28.922   8.3395   21.410   8.3217 7.512760 11.78127 
1 1 1   27   14   12 o   42.171   4.5042   18.861   3.6212   23.683   5.1961   14.308   5.0493   47.982   5.4147   36.361   7.1994 11.62123 9.008312 
1 1 1   27   14   13 o   61.082   2.9346   38.021   3.5814   38.836   4.9905   37.155   5.1426   61.787   4.0385   60.377   4.2588 1.409702 5.869105 
1 1 1   27   14   14 o   40.758   4.0465   17.287   3.2915   17.940   4.5718   16.584   4.7428   41.618   5.4925   39.897   5.9438 1.721107 8.092927 
1 1 1   27   14   15 f   45.738   3.2896   21.510   3.0016   20.889   4.0794   22.242   4.4324   45.057   4.5269   46.420   4.7742 -1.363213 6.579198 
1 1 1   27   14   16 o   45.655   3.9793   22.392   3.5299   27.029   4.8630   17.228   5.1320   51.080   4.7602   40.231   6.3782 10.84955 7.958680 
1 1 1   27   14   17 o   63.411   2.9591   42.467   3.6437   47.607   4.8233   35.636   5.5610   68.262   3.5330   58.561   4.7480 9.701210 5.918243 
1 1 1   27   14   18 o   25.311   5.5204   6.7168   3.3547   2.6542   4.5859   11.393   4.9204   19.279   7.7567   31.343   7.8571 -12.06421 11.04082 
1 1 1   27   14   19 o   37.624   5.8834   18.154   4.1559   12.312   7.4746   20.769   4.9999   31.207   10.307   44.042   5.6764 -12.83476 11.76677 
1 1 1   27   14   20 o   49.768   5.5059   34.572   4.5945   49.955   5.9516   11.883   7.2280   69.132   4.3045   30.403   10.136 38.72926 11.01183 
1 1 1   27   14   21 o   50.092   3.9429   27.618   3.8660   31.345   5.2478   23.194   5.7170   54.331   4.8295   45.854   6.2339 8.476910 7.885839 
1 1 1   27   14   22 o   23.618   6.2790   6.3197   3.8103   5.8559   4.5687   7.3794   6.9058   22.441   8.0215   24.795   9.6623 -2.354265 12.55804 
1 1 1   27   14   23 o   45.325   6.7277   29.140   4.6012   30.368   5.0512   23.155   11.152   53.196   4.7477   37.454   12.590 15.74203 13.45533 
1 1 1   27   14   24 o   39.792   6.7870   23.237   4.6186   23.886   5.0821   20.156   11.069   46.258   5.4933   33.327   12.413 12.93066 13.57404 
1 1 1   27   14   25 o   36.783   8.1640   22.304   6.4993   20.814   7.9677   25.265   11.235   37.057   10.355   36.509   12.625 0.5483818 16.32796 
1 1 1   27   15    0 o  127.046   4.0063  153.030   8.6587  143.842   9.8116  185.380   18.410  119.415   4.1189  134.678   6.8728 0.000000 0.000000 
1 1 1   27   15    1 o   83.520   2.6968   70.515   4.4932   68.089   6.5224   72.707   6.1987   82.118   3.9713   84.921   3.6497 -2.802643 5.393652 
1 1 1   27   15    2 o   96.584   2.3543   93.926   4.5470   94.594   6.4945   93.285   6.3683   96.916   3.3506   96.252   3.3081 0.6642761 4.708516 
1 1 1   27   15    3 o   72.572   2.8769   53.243   4.1748   53.408   5.8517   53.073   5.9580   72.694   4.0249   72.449   4.1118 0.2447968 5.753860 
1 1 1   27   15    4 o  114.981   2.4128  132.549   5.5155  127.027   7.3480  139.674   8.3474  112.290   3.2719  117.672   3.5469 -5.381180 4.825530 
1 1 1   27   15    5 o  104.441   2.7579  109.139   5.6923  117.480   8.8787  103.317   7.4172  107.728   4.1209  101.155   3.6663 6.573875 5.515709 
1 1 1   27   15    6 o   90.388   2.9752   83.633   5.3006   98.935   7.4550   67.989   7.5379   98.954   3.7669   81.822   4.6063 17.13107 5.950409 
1 1 1   27   15    7 o   59.920   3.8798   37.066   4.5882   30.708   6.5538   43.178   6.4256   54.705   5.9902   65.135   4.9325 -10.43024 7.759605 
1 1 1   27   15    8 o   65.960   3.4712   44.096   4.5692   40.768   6.2381   47.948   6.7115   63.282   4.9288   68.639   4.8890 -5.356712 6.942314 
1 1 1   27   15    9 f   66.466   3.7528   45.183   4.9601   45.010   7.4102   45.323   6.6762   66.271   5.5909   66.661   5.0076 -0.3904648 7.505560 
1 1 1   27   15   10 o   39.618   5.5872   17.377   4.1536   15.061   6.8809   18.705   5.2099   36.701   9.3467   42.535   6.1242 -5.834881 11.17437 
1 1 1   27   15   11 o   77.162   2.6154   60.341   4.0291   65.228   5.7640   55.671   5.6343   80.247   3.5914   74.078   3.8030 6.168999 5.230794 
1 1 1   27   15   12 o   50.106   3.4805   25.744   3.4839   25.436   4.8009   26.087   5.0635   49.816   4.8186   50.396   5.0237 -0.5805130 6.961061 
1 1 1   27   15   13 o   59.532   2.8634   36.131   3.4075   37.755   4.8572   34.557   4.7816   60.866   3.9900   58.199   4.1080 2.667938 5.726791 
1 1 1   27   15   14 o   15.804   4.9599  -0.9871   3.1274  -1.2891   4.3328  -0.6587   4.5187   15.369   6.8683   16.240   7.1576 -0.8709240 9.919888 
1 1 1   27   15   15 o   16.994   5.0989  -0.8948   3.1699  -4.1043   4.1360   3.6740   4.9347   12.941   6.0966   21.046   8.1747 -8.105225 10.19775 
1 1 1   27   15   16 o   39.272   4.6356   17.159   3.3601   18.212   4.2278   15.353   5.5361   41.772   5.0606   36.772   7.7681 5.000023 9.271122 
1 1 1   27   15   17 o   39.939   5.7350   18.081   4.3338   16.775   5.5135   20.192   7.0107   38.470   7.4312   41.408   8.7372 -2.938789 11.46999 
1 1 1   27   15   18 o   19.349   5.6304   2.3711   3.5051   2.2798   4.8577   2.4702   5.0627   19.130   7.8772   19.568   8.0469 -0.4381008 11.26070 
1 1 1   27   15   19 o   20.182   6.3159   0.6626   4.2313   3.3623   8.9844  -0.1069   4.7966   23.655   10.260   16.709   7.3681 6.946009 12.63174 
1 1 1   27   15   20 o   35.788   5.0005   14.681   3.5010   18.079   5.0437   11.522   4.8636   40.553   6.2186   31.023   7.8327 9.530592 10.00107 
1 1 1   27   15   21 f   56.356   4.0566   35.447   4.3217   37.088   5.4106   32.556   7.1827   59.098   4.5777   53.615   6.6984 5.482906 8.113183 
1 1 1   27   15   22 o   29.965   5.1245   11.709   3.7255   18.372   4.8570   2.1867   5.8067   40.573   5.9854   19.357   8.3197 21.21635 10.24906 
1 1 1   27   15   23 o   16.257   5.5530  -3.5835   4.1552  -2.8505   4.5521  -7.2451   10.174   13.901   6.5134   18.613   8.9955 -4.712489 11.10599 
1 1 1   27   15   24 o   25.342   7.0484   7.5348   4.2373   6.5774   4.6263   12.521   10.558   22.852   8.0815   27.833   11.550 -4.981440 14.09673 
1 1 1   27   16    0 o   33.437   8.3728   16.042   5.1822   17.610   6.2635   12.638   9.2263   38.546   9.3857   28.328   13.868 0.000000 0.000000 
1 1 1   27   16    1 o   50.386   3.7070   25.908   3.7332   26.192   5.2041   25.606   5.3584   50.692   5.1330   50.081   5.3498 0.6118393 7.414060 
1 1 1   27   16    2 o  113.850   2.5162  130.384   5.7185  141.912   8.3451  120.177   7.8519  118.591   3.5184  109.110   3.5981 9.481079 5.032498 
1 1 1   27   16    3 o  101.781   2.5853  104.601   5.2614  104.391   7.3569  104.820   7.5276  101.687   3.6174  101.875   3.6945 -0.1881256 5.170599 
1 1 1   27   16    4 o  140.359   4.3371   0.0000   0.0000  ?   ?   199.706   12.175  ?   ?   140.359   4.3371      ?      ? 
1 1 1   27   16    5 f   63.585   3.7578   41.177   4.7052   40.762   6.1286   41.772   7.3433   63.305   4.8405   63.864   5.7492 -0.5589638 7.515572 
1 1 1   27   16    6 o   40.061   5.1433   18.064   3.8474   22.631   5.0892   11.970   5.8779   47.060   5.4071   33.063   8.7508 13.99708 10.28655 
1 1 1   27   16    7 o   22.445   5.9769   3.4596   3.7010   1.1895   4.8026   6.7789   5.8075   18.728   7.7821   26.163   9.0737 -7.435635 11.95378 
1 1 1   27   16    8 o   69.373   2.7610   48.698   3.8180   54.410   5.5114   43.429   5.2940   73.312   3.7589   65.434   4.0453 7.877243 5.522092 
1 1 1   27   16    9 o   68.313   2.8414   47.206   3.8447   38.797   5.2620   56.837   5.6313   61.746   4.2610   74.879   3.7603 -13.13251 5.682897 
1 1 1   27   16   10 o   54.531   4.0367   31.069   4.2151   29.507   6.9458   31.980   5.3033   53.159   6.5330   55.903   4.7433 -2.744148 8.073338 
1 1 1   27   16   11 o   70.108   2.6870   49.861   3.7646   47.844   5.2035   52.078   5.4534   68.625   3.7912   71.592   3.8087 -2.967018 5.373954 
1 1 1   27   16   12 o   32.830   5.1191   11.863   3.2653   11.711   4.4475   12.041   4.8094   32.672   7.0085   32.987   7.4633 -0.3149376 10.23820 
1 1 1   27   16   13 o   25.783   5.8737   6.7302   3.3543   5.0672   4.1652   9.7988   5.6578   22.240   7.6871   29.326   8.8832 -7.086449 11.74748 
1 1 1   27   16   14 o   50.780   3.3803   26.535   3.3787   25.697   4.3768   27.771   5.3150   49.936   4.3824   51.623   5.1478 -1.686966 6.760572 
1 1 1   27   16   15 o   40.706   5.0328   17.568   3.9448   22.939   6.2686   14.046   5.0759   46.107   6.7978   35.305   7.4233 10.80170 10.06557 
1 1 1   27   16   16 o   47.928   4.0865   23.663   3.8470   28.997   6.1944   20.313   4.9084   52.097   5.9450   43.758   5.6085 8.339085 8.173041 
1 1 1   27   16   17 o   43.378   4.0951   19.923   3.5178   16.439   4.7515   24.150   5.2331   39.078   6.0796   47.679   5.4879 -8.601036 8.190114 
1 1 1   27   16   18 o   28.717   6.4010   10.075   4.1909   7.7702   5.9114   12.404   5.9426   25.752   9.1324   31.682   8.9717 -5.930342 12.80199 
1 1 1   27   16   19 o   21.076   6.1622   3.4484   4.1968  -3.1020   8.8118   5.3702   4.7729   19.854   9.2221   22.299   8.1760 -2.444376 12.32450 
1 1 1   27   16   20 o   55.764   3.3737   33.508   3.6774   25.867   5.2070   41.111   5.1942   48.926   5.3214   62.602   4.1486 -13.67645 6.747402 
1 1 1   27   16   21 o   38.608   5.5721   18.557   3.8879   19.355   4.6745   16.765   7.0029   41.954   5.5710   35.263   9.6517 6.691463 11.14411 
1 1 1   27   16   22 o   53.018   4.9664   29.389   4.4293   26.653   4.9821   39.704   9.6751   49.576   5.0247   56.460   8.5681 -6.883804 9.932788 
1 1 1   27   16   23 o   29.508   5.4936   13.781   4.3367   18.130   4.8356  -4.0894   9.8029   39.847   6.0677   19.170   9.1597 20.67710 10.98714 
1 1 1   27   16   24 o   27.994   7.3097   8.8897   4.1724   6.5247   4.5322   22.036   10.685   22.346   7.9892   33.642   12.243 -11.29688 14.61931 
1 1 1   27   17    0 o   20.794   9.0139   2.0996   6.0882  -0.8537   6.9829   11.459   12.431   14.407   9.5633   27.182   15.282 0.000000 0.000000 
1 1 1   27   17    1 o   34.421   5.8020   12.914   3.9549   11.170   5.5602   14.700   5.6265   31.993   8.5310   36.849   7.8660 -4.856030 11.60394 
1 1 1   27   17    2 o   70.924   3.1035   51.024   4.4008   49.246   6.1855   52.847   6.2624   69.661   4.4397   72.187   4.3376 -2.526138 6.206967 
1 1 1   27   17    3 o   30.001   5.8655   9.3604   3.5991   7.5017   4.6130   12.252   5.7539   26.557   8.0165   33.446   8.5646 -6.888783 11.73100 
1 1 1   27   17    4 o   62.973   3.3117   39.476   4.1238   34.462   5.3677   46.697   6.4420   58.215   4.6102   67.730   4.7557 -9.514877 6.623488 
1 1 1   27   17    5 o   42.947   4.8539   18.253   3.9576   15.151   4.8836   24.187   6.7547   37.699   6.7184   48.195   7.0076 -10.49622 9.707893 
1 1 1   27   17    6 f   32.786   5.1984   11.788   3.3530   8.9473   4.7680   14.568   4.7161   28.639   8.0125   36.932   6.6252 -8.292337 10.39679 
1 1 1   27   17    7 o  121.348   2.2241  148.694   5.3955  149.448   7.5345  147.900   7.7300  121.682   3.0960  121.013   3.1939 0.6680679 4.448137 
1 1 1   27   17    8 o   79.070   2.6231   63.258   4.1122   62.307   5.4502   64.515   6.2658   78.450   3.4737   79.691   3.9313 -1.241020 5.246142 
1 1 1   27   17    9 o   47.338   4.7599   24.547   4.0155   26.015   4.9112   21.586   6.9743   50.362   4.8759   44.313   8.1763 6.048519 9.519782 
1 1 1   27   17   10 o   37.026   6.0323   15.650   4.3752   13.125   6.5902   17.639   5.8506   33.924   9.3970   40.129   7.5666 -6.205051 12.06469 
1 1 1   27   17   11 o   62.461   2.8925   39.982   3.6037   42.487   5.0380   37.356   5.1568   64.531   3.9036   60.391   4.2695 4.139629 5.785067 
1 1 1   27   17   12 o   23.511   5.5998   5.7934   3.1222   4.8941   4.2468   6.8512   4.6060   22.009   7.7470   25.012   8.0880 -3.003578 11.19961 
1 1 1   27   17   13 o   26.364   5.6401   7.7404   3.1881   7.3165   4.1536   8.3483   4.9736   25.582   7.5837   27.145   8.3503 -1.563126 11.28011 
1 1 1   27   17   14 o   41.147   4.2446   18.975   3.2177   22.133   4.2136   14.558   4.9839   46.215   4.5588   36.079   7.1613 10.13519 8.489238 
1 1 1   27   17   15 o   50.495   3.5007   27.680   3.3803   31.563   4.4159   22.185   5.2532   55.332   3.9903   45.657   5.7529 9.675053 7.001323 
1 1 1   27   17   16 f   73.125   3.0123   54.644   4.3278   51.227   5.5518   59.934   6.9092   70.448   3.9404   75.802   4.5574 -5.353989 6.024623 
1 1 1   27   17   17 o   27.874   5.5863   9.0096   3.3906   5.8327   4.6295   12.686   4.9798   22.927   8.0867   32.821   7.7091 -9.893948 11.17250 
1 1 1   27   17   18 o   51.936   3.6545   28.905   3.6624   20.146   5.0351   38.746   5.3368   43.077   5.8443   60.795   4.3892 -17.71817 7.308974 
1 1 1   27   17   19 o   20.489   8.0048   0.0000   0.0000  ?   ?    4.0472   4.7460  ?   ?    20.489   8.0048      ?      ? 
1 1 1   27   17   20 o   23.098   6.1794   6.0810   3.8014   5.7159   4.7328   6.7447   6.3812   22.257   8.1434   23.940   9.2965 -1.683516 12.35877 
1 1 1   27   17   21 o   48.237   4.3646   25.626   4.0513   24.217   5.0386   28.203   6.8139   47.060   5.3534   49.413   6.8948 -2.353031 8.729110 
1 1 1   27   17   22 o   17.909   5.8577  -1.2240   4.9520  -2.0431   7.3922  -0.5572   6.6697   17.873   8.3576   17.945   8.2099 -0.7227707E-01 11.71547 
1 1 1   27   17   23 o   26.311   10.108   10.391   7.5009   10.391   7.5009  ?   ?    26.311   10.108  ?   ?       ?      ? 
1 1 1   27   18    0 o   34.115   8.6904   15.342   5.1489   13.938   6.2433   18.328   9.1042   32.398   10.836   35.832   13.589 0.000000 0.000000 
1 1 1   27   18    1 o   47.409   3.8754   23.141   3.6279   27.957   5.2283   18.669   5.0381   52.283   5.0000   42.535   5.9224 9.748322 7.750782 
1 1 1   27   18    2 o   47.385   3.8135   23.079   3.6074   24.730   5.1134   21.443   5.0900   49.117   5.2054   45.654   5.5746 3.462826 7.627099 
1 1 1   27   18    3 o   77.454   2.8215   61.630   4.2949   65.666   5.6937   56.302   6.5419   80.556   3.5340   74.351   4.3993 6.205139 5.642974 
1 1 1   27   18    4 o   52.847   3.5928   28.677   3.7456   28.886   4.9222   28.389   5.7729   53.188   4.6272   52.505   5.4975 0.6830177 7.185650 
1 1 1   27   18    5 o   64.145   2.9612   42.251   3.7630   47.081   5.2063   36.968   5.4451   68.112   3.8219   60.179   4.5241 7.932758 5.922390 
1 1 1   27   18    6 o   23.980   5.9209   5.7227   3.7263   8.1645   4.5276   0.5965   6.5601   27.322   7.8616   20.638   8.8557 6.684107 11.84179 
1 1 1   27   18    7 o   62.947   2.8894   40.372   3.6306   40.789   4.9991   39.907   5.2815   63.329   3.9470   62.564   4.2208 0.7643089 5.778749 
1 1 1   27   18    8 o   66.030   2.8728   44.629   3.7769   48.018   5.2507   40.996   5.4367   68.711   3.8209   63.350   4.2910 5.361469 5.745585 
1 1 1   27   18    9 o   81.942   2.4419   68.025   3.9897   60.973   5.5127   75.782   5.7815   77.453   3.5587   86.430   3.3446 -8.976723 4.883737 
1 1 1   27   18   10 o   43.343   4.9877   21.523   3.8903   16.747   6.4272   24.284   4.8872   38.292   8.6031   48.394   5.0494 -10.10264 9.975413 
1 1 1   27   18   11 o   64.684   2.7282   42.827   3.5257   45.269   5.0076   40.427   4.9650   66.549   3.7623   62.819   3.9518 3.729771 5.456347 
1 1 1   27   18   12 o   55.777   3.1735   31.458   3.4847   28.506   4.4755   36.004   5.5534   52.615   4.2530   58.939   4.7112 -6.323620 6.346930 
1 1 1   27   18   13 o   49.305   3.6651   25.041   3.4585   23.962   4.2720   27.095   5.8914   48.095   4.4412   50.514   5.8315 -2.418262 7.330123 
1 1 1   27   18   14 f   57.194   3.3434   34.549   3.5670   35.369   4.3639   32.899   6.1919   58.685   3.7181   55.703   5.5579 2.981983 6.686882 
1 1 1   27   18   15 f   42.605   4.3955   18.873   3.6685   15.798   4.6551   23.914   5.9592   38.274   6.0813   46.937   6.3482 -8.662884 8.791009 
1 1 1   27   18   16 o   47.466   3.9209   24.177   3.6083   24.159   4.5873   24.206   5.8437   47.853   4.7931   47.078   6.2064 0.7757187 7.841791 
1 1 1   27   18   17 o   39.948   4.3095   17.441   3.4412   16.684   4.8262   18.223   4.9080   39.016   6.1849   40.880   6.0030 -1.863384 8.619092 
1 1 1   27   18   18 o   22.782   5.5992   5.6654   3.2422   3.1871   4.4717   8.4124   4.7079   19.279   7.6991   26.285   8.1320 -7.005949 11.19845 
1 1 1   27   18   19 o   29.586   5.1535   12.260   4.1311  -3.2517   7.5265   18.949   4.9421   17.910   8.3888   41.262   5.9886 -23.35294 10.30702 
1 1 1   27   18   20 o   17.501   5.5709  -0.9398   4.2507   2.2599   5.7615  -4.7615   6.2967   19.370   8.3050   15.632   7.4274 3.737784 11.14174 
1 1 1   27   18   21 f   20.488   5.8834   4.3378   3.7268   5.2875   4.4664   2.1610   6.7621   21.195   7.8867   19.782   8.7324 1.413401 11.76672 
1 1 1   27   18   22 o   45.130   5.1503   25.450   4.1336   27.123   5.0950   22.228   7.0705   49.535   5.1428   40.725   8.9248 8.809399 10.30051 
1 1 1   27   19    0 o   72.167   3.9898   52.285   5.4497   48.642   6.7023   59.392   9.3621   68.795   4.9219   75.539   6.2808 0.000000 0.000000 
1 1 1   27   19    1 o   86.813   2.4511   76.320   4.2557   75.675   6.0030   76.973   6.0340   86.442   3.4723   87.184   3.4605 -0.7417068 4.902218 
1 1 1   27   19    2 o   95.689   2.4700   92.529   4.6840   91.107   6.1989   94.421   7.1512   94.912   3.2656   96.466   3.7066 -1.554665 4.939928 
1 1 1   27   19    3 o   38.084   4.7184   15.814   3.4296   18.965   4.6999   12.226   5.0157   42.856   5.4834   33.313   7.6801 9.543106 9.436763 
1 1 1   27   19    4 o   45.942   4.0558   22.527   3.4422   31.008   4.9566   14.627   4.7840   55.067   4.5005   36.817   6.7486 18.25042 8.111638 
1 1 1   27   19    5 o   39.551   5.3485   19.745   3.8569   25.681   4.8286   9.2811   6.4107   50.005   4.8281   29.096   9.5454 20.90900 10.69695 
1 1 1   27   19    6 o   24.964   5.8539   6.8069   3.7786   9.6910   4.4316  -0.8742   7.2321   29.567   7.4836   20.360   9.0037 9.207323 11.70773 
1 1 1   27   19    7 o   62.362   3.8753   41.968   4.2864   44.065   5.0979   36.911   7.9184   65.722   3.8784   59.001   6.7104 6.721474 7.750590 
1 1 1   27   19    8 o   48.832   4.1603   22.980   3.7972   19.634   4.5051   31.188   7.0564   43.467   5.1822   54.197   6.5099 -10.72998 8.320688 
1 1 1   27   19    9 o   22.893   5.5065   5.2661   3.4183   8.5802   4.2975  -0.4422   5.6401   27.608   7.5628   18.178   8.0057 9.429714 11.01302 
1 1 1   27   19   10 o   92.656   2.4740   84.850   4.4698   76.244   5.6192   99.677   7.3757   86.583   3.2450   98.729   3.7353 -12.14668 4.947996 
1 1 1   27   19   11 o   25.519   5.1788   7.3758   3.0820   10.966   4.1206   2.8167   4.6434   31.376   6.7598   19.662   7.8475 11.71379 10.35753 
1 1 1   27   19   12 o   32.973   4.9636   12.400   3.1435   13.204   4.1323   11.297   4.8428   34.665   6.1825   31.280   7.7670 3.385786 9.927231 
1 1 1   27   19   13 o   23.640   4.9340   5.8704   3.1031   10.912   4.0794  -1.0530   4.7804   31.156   6.7376   16.124   7.2098 15.03215 9.867925 
1 1 1   27   19   14 f   15.949   4.9504  -0.3914   3.0385  -1.6232   4.0709   1.1581   4.5656   14.332   6.5124   17.566   7.4575 -3.233956 9.900824 
1 1 1   27   19   15 o   26.247   5.7134   8.1968   3.3080   8.9348   4.5656   7.3812   4.7996   27.413   7.8966   25.081   8.2593 2.332153 11.42684 
1 1 1   27   19   16 o   34.161   5.6818   13.836   3.7898   12.806   4.9920   15.238   5.8225   32.850   7.7203   35.472   8.3385 -2.622429 11.36368 
1 1 1   27   19   17 o   33.780   5.2779   13.541   3.4856   16.206   5.0262   11.071   4.8380   37.393   6.9803   30.167   7.9184 7.225868 10.55580 
1 1 1   27   19   18 o   25.367   5.5563   7.5544   3.3489   3.7684   4.6086   11.790   4.8747   19.838   7.8494   30.897   7.8661 -11.05886 11.11255 
1 1 1   27   19   19 o   26.121   7.0189   8.8818   5.0514   8.4409   7.7247   9.2112   6.6768   25.764   10.172   26.479   9.6739 -0.7151337 14.03780 
1 1 1   27   19   20 o   18.486   5.7310   1.7209   3.9804   3.7971   4.4227  -7.1300   9.1315   19.378   7.6825   17.594   8.5063 1.784140 11.46200 
1 1 1   27   19   21 o   19.170   5.9220   1.3910   4.7195   5.4700   5.4546 -10.7557   9.4129   21.669   8.5503   16.672   8.1959 4.996836 11.84399 
1 1 1   27   20    0 o   34.568   7.9049   16.334   4.7164   17.055   5.7256   14.813   8.3187   38.063   8.6418   31.073   13.239 0.000000 0.000000 
1 1 1   27   20    1 o   23.077   5.8266   5.2102   3.4372   3.9979   5.0266   6.2749   4.7107   21.741   8.2971   24.413   8.1825 -2.672091 11.65313 
1 1 1   27   20    2 o   61.273   3.0293   38.258   3.6937   40.151   5.5573   36.760   4.9437   62.572   4.4408   59.975   4.1214 2.596397 6.058610 
1 1 1   27   20    3 o   56.503   3.8152   34.778   4.0217   38.909   5.0732   27.792   6.5974   61.684   4.1122   51.322   6.4275 10.36269 7.630402 
1 1 1   27   20    4 o   55.171   3.6290   31.248   3.8235   30.528   4.7295   32.604   6.4958   54.543   4.3356   55.798   5.8208 -1.255558 7.258025 
1 1 1   27   20    5 o   29.657   5.8403   10.336   3.6038   11.709   4.4687   7.7821   6.0946   32.497   7.0726   26.817   9.2958 5.679525 11.68050 
1 1 1   27   20    6 o   58.972   2.8658   34.825   3.2818   48.569   5.0355   24.677   4.3270   68.993   3.6493   48.951   4.4197 20.04287 5.731595 
1 1 1   27   20    7 o   50.767   3.3912   26.985   3.4030   29.489   4.6334   24.053   5.0142   53.516   4.3290   48.019   5.2211 5.496670 6.782310 
1 1 1   27   20    8 o   42.194   3.8420   18.735   3.2271   20.147   4.4876   17.222   4.6441   43.962   5.1040   40.426   5.7439 3.535854 7.683962 
1 1 1   27   20    9 o   21.566   5.5526   4.5565   3.1386   5.5201   4.3039   3.4621   4.5868   22.802   7.8206   20.330   7.8844 2.471943 11.10523 
1 1 1   27   20   10 o   16.802   5.2550  -0.2454   3.2954   0.2846   3.9655  -1.4284   5.9245   15.914   6.8582   17.690   7.9640 -1.775929 10.50998 
1 1 1   27   20   11 o   20.288   5.5250   3.7257   3.0314   4.4522   3.5313   1.6908   5.9101   20.605   7.0823   19.970   8.4818 0.6342258 11.04990 
1 1 1   27   20   12 o   42.981   4.3300   19.422   3.5158   18.442   4.2787   21.460   6.1688   41.822   5.1154   44.140   6.9877 -2.318146 8.659973 
1 1 1   27   20   13 o  104.106   2.6237  112.239   5.3670  114.004   7.0067  109.733   8.3488  105.421   3.3232  102.791   4.0610 2.629425 5.247429 
1 1 1   27   20   14 o   18.912   5.4551   2.4445   3.2745   1.3591   4.5320   3.6302   4.7366   17.599   7.4487   20.225   7.9718 -2.626450 10.91023 
1 1 1   27   20   15 o   54.646   3.4111   31.761   3.7080   28.324   5.2637   35.147   5.2243   51.512   5.1092   57.780   4.5209 -6.267456 6.822186 
1 1 1   27   20   16 o   21.832   5.8804   4.5879   3.5708   2.6035   4.6319   7.4949   5.6061   18.759   7.7028   24.905   8.8873 -6.145620 11.76080 
1 1 1   27   20   17 o   27.605   5.7027   9.5895   3.4418   11.803   4.7798   7.2056   4.9601   30.990   7.7292   24.220   8.3870 6.770107 11.40535 
1 1 1   27   20   18 o   24.412   5.7311   7.0279   3.4300   3.9871   4.7114   10.457   5.0032   20.107   7.9425   28.718   8.2644 -8.611010 11.46229 
1 1 1   27   20   19 o   40.080   6.2071   20.018   5.1891   34.467   8.2043   10.383   6.6994   53.045   7.7333   27.115   9.7114 25.93007 12.41429 
1 1 1   27   20   20 o   32.000   5.9098   14.329   3.8861   16.209   4.7616   10.579   6.7249   36.841   6.7109   27.159   9.7296 9.681967 11.81950 
1 1 1   27   21    0 o   13.913   6.5180  -0.1639   4.4375   0.6438   5.4094  -1.8257   7.7592   13.505   8.7477   14.320   9.6652 0.000000 0.000000 
1 1 1   27   21    1 o   23.633   5.3354   5.6135   2.9739   8.9457   4.4815   2.9917   3.9752   28.137   7.7299   19.129   7.3562 9.007658 10.67071 
1 1 1   27   21    2 o   28.677   6.1049   9.4047   3.7075   9.6216   4.6044   9.0047   6.2521   29.138   7.7601   28.216   9.4266 0.9225998 12.20984 
1 1 1   27   21    3 o   44.599   4.6751   22.398   3.7466   24.474   4.6669   18.634   6.2839   48.589   4.8024   40.608   8.0228 7.980888 9.350298 
1 1 1   27   21    4 o   40.771   3.9836   17.548   3.2275   19.558   4.5380   15.491   4.5911   43.277   5.2429   38.266   5.9990 5.011482 7.967219 
1 1 1   27   21    5 o   41.229   4.1121   17.893   3.3669   18.346   5.0931   17.542   4.4873   41.572   6.1257   40.885   5.4876 0.6867561 8.224229 
1 1 1   27   21    6 o   27.389   5.6292   8.5757   3.2718   7.9406   4.8114   9.1221   4.4624   26.470   8.2273   28.308   7.6853 -1.838102 11.25837 
1 1 1   27   21    7 o   23.249   5.6993   5.6332   3.2407   4.4508   4.3580   7.0957   4.8470   21.312   7.8127   25.186   8.3000 -3.874258 11.39861 
1 1 1   27   21    8 o   44.257   3.8118   20.919   3.3161   22.429   4.4200   18.976   5.0157   46.359   4.7671   42.155   5.9492 4.204918 7.623530 
1 1 1   27   21    9 o   49.417   3.4496   25.561   3.3835   25.595   4.5223   25.519   5.0993   49.593   4.5595   49.241   5.1779 0.3513527 6.899246 
1 1 1   27   21   10 f   20.725   5.4353   3.9522   3.0159   2.5501   4.0120   5.7741   4.5732   18.390   7.3088   23.061   8.0467 -4.670757 10.87051 
1 1 1   27   21   11 o   22.687   6.0337   5.2978   3.6369   4.9376   6.1159   5.4949   4.5237   22.875   9.0451   22.499   7.9879 0.3765507 12.06736 
1 1 1   27   21   12 o   20.158   5.3518   3.6359   3.0897   6.1091   4.2883   0.9660   4.4555   23.186   7.8070   17.129   7.3225 6.056232 10.70361 
1 1 1   27   21   13 o   20.345   5.7808   3.4884   3.5758   4.1809   4.5251   2.3369   5.8349   20.656   7.8755   20.035   8.4645 0.6202164 11.56160 
1 1 1   27   21   14 o   25.352   5.9424   7.7525   3.7505   10.488   4.9464   4.0533   5.7523   29.320   8.1474   21.385   8.6527 7.935709 11.88484 
1 1 1   27   21   15 o   72.125   3.6559   0.0000   0.0000  ?   ?    54.094   5.2736  ?   ?    72.125   3.6559      ?      ? 
1 1 1   27   21   16 o   19.236   5.5875   3.0346   3.4508   3.8050   4.4867   1.9190   5.3993   19.739   7.7655   18.732   8.0359 1.006189 11.17492 
1 1 1   27   21   17 o   21.086   5.5085   4.1583   3.3140   0.5986   4.5166   8.3098   4.8776   16.499   7.2156   25.673   8.3251 -9.173594 11.01697 
1 1 1   27   21   18 f   33.367   5.9123   13.759   3.7868   11.766   4.6485   17.693   6.5290   30.544   7.6250   36.190   9.0378 -5.646786 11.82467 
1 1 1   27   21   19 o   23.310   7.1146   5.8955   5.8450   4.9091   7.2835   7.6799   9.7966   21.970   9.3760   24.651   10.703 -2.680449 14.22917 
1 1 1   27   22    0 o   35.730   7.4424   15.877   4.2011   15.053   4.8878   18.208   8.2192   35.855   7.7828   35.606   12.688 0.000000 0.000000 
1 1 1   27   22    1 o   19.412   5.7319   1.6181   3.5543   0.7435   4.3857   3.2918   6.0669   17.114   7.2886   21.711   8.8485 -4.597391 11.46385 
1 1 1   27   22    2 o   44.793   3.5568   21.020   3.1771   20.147   4.6041   21.813   4.3899   43.815   5.2541   45.770   4.7955 -1.955452 7.113531 
1 1 1   27   22    3 o   35.314   4.6117   13.837   3.1270   18.571   4.4860   9.3635   4.3612   42.008   5.3395   28.619   7.5207 13.38885 9.223388 
1 1 1   27   22    4 o   42.006   3.7617   18.606   3.1565   18.111   4.5330   19.073   4.3980   41.399   5.4747   42.612   5.1604 -1.212700 7.523452 
1 1 1   27   22    5 o   60.406   2.7508   37.565   3.3086   33.154   4.6175   42.220   4.7432   56.677   4.0735   64.134   3.6979 -7.456779 5.501663 
1 1 1   27   22    6 o   29.350   4.9366   9.1183   3.1569   3.9820   4.2086   15.727   4.7736   20.473   7.6482   38.227   6.2438 -17.75457 9.873152 
1 1 1   27   22    7 o   52.400   3.3591   28.372   3.4132   27.400   4.2993   30.027   5.6133   51.457   4.1776   53.344   5.2614 -1.886940 6.718250 
1 1 1   27   22    8 o   20.258   5.4478   3.7492   3.0370   3.1119   4.0529   4.5652   4.5864   19.084   7.4092   21.432   7.9886 -2.348120 10.89560 
1 1 1   27   22    9 o   20.571   5.4820   3.8654   3.0937   2.4320   4.1056   5.7487   4.7059   18.239   7.3388   22.904   8.1456 -4.664499 10.96397 
1 1 1   27   22   10 o   36.899   4.6610   15.434   3.2991   19.479   4.6770   11.429   4.6545   42.612   5.4878   31.186   7.5355 11.42614 9.322060 
1 1 1   27   22   11 o   19.932   6.0025   2.2569   3.8184   1.6930   7.5618   2.4499   4.4238   21.305   9.3267   18.559   7.5586 2.745682 12.00494 
1 1 1   27   22   12 o   40.261   4.1795   17.748   3.3450   15.787   4.7530   19.672   4.7085   37.831   6.2818   42.691   5.5146 -4.859493 8.358955 
1 1 1   27   22   13 o   27.004   5.7596   8.8997   3.3728   10.044   4.9236   7.8882   4.6297   28.529   8.1946   25.478   8.0958 3.050865 11.51928 
1 1 1   27   22   14 o   32.304   5.0416   12.507   3.2873   8.3944   4.6553   16.597   4.6425   25.991   8.0956   38.617   6.0110 -12.62637 10.08316 
1 1 1   27   22   15 o   20.664   5.7064   4.1659   3.6396   6.5550   4.6601   0.4294   5.8278   23.287   8.1231   18.040   8.0168 5.246861 11.41287 
1 1 1   27   22   16 o   30.995   6.0829   13.483   3.9542   15.110   4.6224   9.0420   7.6352   35.890   6.6888   26.099   10.162 9.791428 12.16571 
1 1 1   27   22   17 o   54.972   5.1425   31.340   4.4764   28.249   4.9267   45.971   10.717   50.895   4.8401   59.049   9.0750 -8.154556 10.28503 
1 1 1   27   22   18 o   31.516   6.9406   13.184   4.1226   12.273   4.5297   17.579   9.9500   31.328   7.3486   31.705   11.777 -0.3773785 13.88129 
1 1 1   27   23    0 o   28.027   9.6031   13.278   6.1365   14.931   9.7326   12.187   7.9060   29.188   14.251   26.866   12.876 0.000000 0.000000 
1 1 1   27   23    1 o   24.724   5.3170   6.7792   2.9697   9.3298   4.2744   4.3992   4.1289   28.498   7.4255   20.950   7.6119 7.547472 10.63391 
1 1 1   27   23    2 o   59.649   2.7691   36.657   3.3027   37.778   4.7172   35.579   4.6255   60.553   3.8951   58.746   3.9369 1.807446 5.538164 
1 1 1   27   23    3 o   46.587   3.4691   22.879   3.2011   19.359   4.5205   26.419   4.5336   42.801   5.2808   50.372   4.5001 -7.570740 6.938138 
1 1 1   27   23    4 o   51.997   3.2199   27.906   3.3291   24.472   4.4608   32.223   5.0016   48.399   4.6084   55.594   4.4983 -7.195328 6.439836 
1 1 1   27   23    5 o   16.594   5.0671   0.4669   3.0610   0.2694   4.1433   0.7041   4.5418   16.078   6.9707   17.110   7.3562 -1.031792 10.13426 
1 1 1   27   23    6 o   20.523   5.3669   3.7545   3.0215   1.5081   4.0701   6.5126   4.5098   17.161   7.1495   23.886   8.0061 -6.725952 10.73374 
1 1 1   27   23    7 o   51.521   3.3971   26.863   3.4244   22.460   4.3328   34.192   5.5894   46.190   4.6901   56.851   4.9158 -10.66110 6.794283 
1 1 1   27   23    8 o   18.982   5.6473   0.6046   3.6017   5.5071   6.1015  -2.0174   4.4621   23.278   9.0800   14.687   6.7174 8.591712 11.29465 
1 1 1   27   23    9 o   53.874   3.2850   30.646   3.5089   25.879   4.8999   35.664   5.0271   49.370   4.9625   58.378   4.3057 -9.007610 6.569993 
1 1 1   27   23   10 o   21.228   5.5700   4.6403   3.1954   6.0022   4.5054   3.2618   4.5327   22.946   7.9888   19.510   7.7640 3.436337 11.14001 
1 1 1   27   23   11 o   23.988   6.5961   6.3948   4.1496   3.8975   9.4321   6.9941   4.6208   23.763   10.410   24.213   8.1040 -0.4501057 13.19223 
1 1 1   27   23   12 o   18.949   5.4624   2.8868   3.2673   3.4566   4.6370   2.3250   4.6045   19.564   7.8294   18.334   7.6192 1.230766 10.92481 
1 1 1   27   23   13 o   14.842   4.6882  -0.4637   2.8380  -1.6385   4.5018   0.3112   3.6560   14.745   6.7454   14.938   6.5128 -0.1931534 9.376373 
1 1 1   27   23   14 o   21.147   5.9544   4.4420   3.5965   4.1944   4.3410   4.9838   6.4221   20.075   7.6964   22.220   9.0878 -2.144138 11.90888 
1 1 1   27   23   15 o   42.345   5.0429   18.096   3.8926   9.0783   4.6818   38.286   7.0056   26.559   8.0879   58.131   6.0257 -31.57274 10.08577 
1 1 1   27   23   16 o   21.799   6.4393   1.2770   3.8930  -1.6824   4.3297   13.768   8.8949   14.219   6.5505   29.379   11.088 -15.16014 12.87860 
1 1 1   27   23   17 o   24.624   6.0347   8.9479   4.3193   11.860   4.7897  -3.7345   9.9948   30.146   7.8629   19.103   9.1566 11.04308 12.06932 
1 1 1   27   24    0 o   10.883   5.4664  -4.0335   3.7584  -3.8643   4.2927  -4.5891   7.7788   9.0101   6.3668   12.755   8.8876 0.000000 0.000000 
1 1 1   27   24    1 o   21.516   5.9361   4.4037   3.6373   3.2091   6.1753   5.0383   4.5008   21.223   8.8219   21.810   7.9451 -0.5869350 11.87229 
1 1 1   27   24    2 o   22.763   5.4858   5.8302   2.9941   6.0022   4.0629   5.6257   4.4293   22.983   7.5991   22.543   7.9141 0.4403305 10.97169 
1 1 1   27   24    3 o   29.428   5.2187   10.203   3.0743   11.124   4.2100   9.1521   4.4999   31.084   6.9483   27.773   7.7885 3.310984 10.43746 
1 1 1   27   24    4 o   38.317   4.2209   16.005   3.1343   13.445   4.2667   19.006   4.6192   34.560   6.4132   42.074   5.4895 -7.513218 8.441793 
1 1 1   27   24    5 o   25.377   5.4770   7.5696   3.0293   7.2334   4.1512   7.9526   4.4307   24.845   7.6259   25.909   7.8636 -1.063805 10.95402 
1 1 1   27   24    6 o   42.283   3.8003   19.108   3.2074   17.677   4.3923   20.742   4.6947   40.573   5.4129   43.993   5.3358 -3.420498 7.600648 
1 1 1   27   24    7 o   21.460   5.7884   4.6825   3.4507   4.0892   5.1951   5.1508   4.6160   21.037   8.3307   21.883   8.0389 -0.8460941 11.57685 
1 1 1   27   24    8 o   33.654   5.4627   13.594   3.6394   10.405   5.0832   16.947   5.2131   29.068   8.3189   38.240   7.0824 -9.171713 10.92543 
1 1 1   27   24    9 o   14.682   4.7717  -1.9706   3.2084  -2.9094   4.7325  -1.1722   4.3644   14.398   6.7151   14.966   6.7811 -0.5673332 9.543376 
1 1 1   27   24   10 o   28.716   6.5723   10.908   4.3162   11.504   5.6068   10.042   6.7625   29.893   8.7964   27.539   9.7675 2.354845 13.14461 
1 1 1   27   24   11 o   23.329   9.4071   0.0000   0.0000  ?   ?    5.9986   6.7664  ?   ?    23.329   9.4071      ?      ? 
1 1 1   27   24   12 o   23.407   5.9632   3.4717   3.6537  -0.6662   4.3279   13.737   6.8166   15.170   6.8195   31.644   9.7842 -16.47316 11.92632 
1 1 1   27   24   13 o   23.971   6.2743   6.8085   3.7595   5.9929   4.5077   8.6721   6.8141   22.336   7.9693   25.606   9.6931 -3.270393 12.54854 
1 1 1   27   24   14 o   19.804   5.8569   3.5740   3.8070   4.4631   4.5437   1.4793   6.9741   20.160   7.8413   19.449   8.7021 0.7111263 11.71375 
1 1 1   27   24   15 o   27.743   6.3186   10.078   3.7475   9.2300   4.4533   12.134   6.9364   26.765   7.8279   28.720   9.9207 -1.955292 12.63714 
1 1 1   27   24   16 o   19.203   8.2244   3.3022   5.6394   3.3022   5.6394  ?   ?    19.203   8.2244  ?   ?       ?      ? 
1 1 1   27   25    0 o   35.562   7.2663   22.551   4.7346   25.797   5.2561   8.5816   10.903   48.997   5.4824   22.127   13.459 0.000000 0.000000 
1 1 1   27   25    1 o   19.870   5.2015   3.9695   2.6930   3.8195   3.4312   4.2103   4.3457   19.246   6.9444   20.493   7.7457 -1.246830 10.40290 
1 1 1   27   25    2 o   51.408   5.2289   35.126   4.1838   20.115   7.6096   41.629   5.0088   39.588   9.6787   63.229   3.9609 -23.64075 10.45781 
1 1 1   27   25    3 o   19.586   5.3415   3.2868   3.0692   1.1794   4.2804   5.5171   4.4034   16.963   7.2118   22.210   7.8814 -5.247072 10.68295 
1 1 1   27   25    4 o   19.121   5.1630   2.4672   3.0220  -1.1347   4.1600   6.4918   4.3973   14.701   6.6430   23.540   7.9056 -8.839050 10.32605 
1 1 1   27   25    5 f   24.571   5.3905   6.8007   3.3213   1.9601   4.7441   11.454   4.6514   18.258   7.6690   30.884   7.5773 -12.62572 10.78091 
1 1 1   27   25    6 o   17.071   5.0722   1.2323   2.8227   3.2684   4.7841   0.1450   3.4961   19.558   7.9003   14.584   6.3635 4.973881 10.14444 
1 1 1   27   25    7 o   21.180   5.9345   4.5296   3.4970   5.0191   4.0098   2.9747   7.1465   21.101   7.5176   21.259   9.1848 -0.1576004 11.86907 
1 1 1   27   25    8 o   18.085   5.8066   0.6822   3.6916   1.6461   3.9825  -5.2039   9.8413   16.803   7.0407   19.367   9.2356 -2.563965 11.61323 
1 1 1   27   25    9 o   17.044   5.4875  -0.5800   3.7830  -0.2015   4.4423  -1.5790   7.2164   15.726   6.9932   18.362   8.4585 -2.636342 10.97499 
1 1 1   27   25   10 o   30.222   6.3041   11.124   3.8368   9.4698   4.6096   14.854   6.9227   27.530   7.9360   32.915   9.7973 -5.385572 12.60821 
1 1 1   27   25   11 o   21.492   6.5690   3.6508   5.2150   1.1299   8.2746   5.3118   6.7168   20.573   9.3286   22.412   9.2512 -1.839321 13.13803 
1 1 1   27   25   12 o   25.339   6.1479   8.3803   3.5271   8.3724   4.0653   8.4043   7.0929   25.776   7.4600   24.901   9.7741 0.8750477 12.29573 
1 1 1   27   25   13 o   41.905   6.7641   19.810   4.9013   15.149   5.5633   35.970   10.359   34.183   8.2251   49.627   10.741 -15.44448 13.52823 
1 1 1   27   25   14 o   23.868   6.4169   6.1751   4.3640   1.7483   5.4981   13.713   7.1743   18.022   7.9208   29.714   10.098 -11.69129 12.83385 
1 1 1   27   26    0 o   15.114   7.0362   1.7406   4.3228   2.0728   4.7636   0.1906   10.289   13.717   8.5990   16.511   11.139 0.000000 0.000000 
1 1 1   27   26    1 o   23.077   5.2063   5.8425   3.0799   1.4132   4.3635   10.240   4.3480   17.102   7.2764   29.053   7.4483 -11.95104 10.41263 
1 1 1   27   26    2 f   38.469   5.3548   16.516   3.1412   19.662   7.4719   15.841   3.4620   38.339   9.7255   38.599   4.4845 -0.2600174 10.70964 
1 1 1   27   26    3 o   17.822   5.6850  -0.1346   3.8994  -0.4864   4.6008   0.7626   7.3471   15.763   7.0602   19.880   8.9125 -4.116922 11.37009 
1 1 1   27   26    4 o   24.390   6.4233   6.4867   3.8738   4.9763   4.5852   10.253   7.2404   21.234   7.9730   27.546   10.073 -6.312643 12.84655 
1 1 1   27   26    5 o   19.205   5.8868   1.0502   3.6354  -0.4462   4.1857   5.6452   7.3347   15.126   6.7553   23.285   9.6429 -8.159878 11.77368 
1 1 1   27   26    6 o   21.658   6.0745   4.7150   3.5240   4.5179   4.0361   5.3474   7.2287   20.331   7.5107   22.986   9.5493 -2.655640 12.14903 
1 1 1   27   26    7 o   24.419   6.2912   5.1402   3.7836   1.9828   4.4320   13.625   7.2654   17.685   7.4197   31.152   10.162 -13.46676 12.58232 
1 1 1   27   26    8 o   20.218   6.2171   2.9419   4.0068   3.5988   4.3802  -0.4263   9.9181   19.301   7.6474   21.136   9.8044 -1.835056 12.43422 
1 1 1   27   26    9 o   28.231   6.3002   8.3397   3.5449   5.6134   4.0328   17.606   7.4349   21.570   7.5535   34.892   10.085 -13.32158 12.60047 
1 1 1   27   26   10 o   21.989   6.3231   4.9963   4.1759   3.4409   5.1630   7.9387   7.1012   19.495   8.0828   24.484   9.7258 -4.988659 12.64610 
1 1 1   27   26   11 o   21.584   6.1945   4.0397   3.7873   2.1102   4.4302   9.2788   7.3002   17.500   7.3836   25.669   9.9484 -8.168907 12.38903 
1 1 1   27   26   12 o   28.074   6.3672   9.1525   4.2437   3.8489   5.2091   19.619   7.3177   19.610   8.1239   36.538   9.8066 -16.92842 12.73450 
1 1 1   27   27    0 o   16.156   7.8086  -1.2420   7.6551  -4.6777   11.312   1.6607   10.398   15.154   10.604   17.159   11.465 0.000000 0.000000 
1 1 1   27   27    1 o   19.371   6.1269  -2.7074   5.4396 -12.4178   7.8150   6.4183   7.5760   14.797   7.2962   23.945   9.8448 -9.147142 12.25376 
1 1 1   27   27    2 o   26.407   7.4115   9.2686   6.1852   3.2549   10.666   12.315   7.5920   23.409   10.604   29.406   10.357 -5.997606 14.82307 
1 1 1   27   27    3 o   19.827   6.2312   1.3321   4.8929   0.1814   6.4457   2.8967   7.5161   18.452   8.3071   21.201   9.2898 -2.748863 12.46233 
1 1 1   27   27    4 o   19.027   5.8203   2.1669   3.5638   1.9697   4.0678   2.8181   7.3917   17.114   7.1399   20.940   9.1937 -3.825788 11.64055 
1 1 1   27   27    5 o   37.720   5.8423   16.617   3.8606   14.715   4.4671   22.231   7.6736   35.295   6.5734   40.145   9.6601 -4.850327 11.68452 
1 1 1   27   27    6 f   39.122   5.9474   18.680   4.2781   16.345   5.1694   23.755   7.6213   36.458   7.3474   41.786   9.3543 -5.327991 11.89486 
1 1 1   27   27    7 o   26.995   6.5758   9.5409   4.0610   8.2874   4.8746   12.384   7.3418   25.156   8.3236   28.835   10.182 -3.678621 13.15156 
1 1 1   27   27    8 o   19.996   5.7070   0.6903   3.8965  -4.9699   4.9424   9.9867   6.3341   13.313   6.3954   26.679   9.4541 -13.36603 11.41404 
1 1 1   27   27    9 o   25.105   6.5850   8.7359   4.3098   8.8438   5.2628   8.5164   7.5095   25.501   8.6487   24.709   9.9322 0.7925434 13.17000 
1 1 1   27   27   10 o   20.026   6.0970   2.6124   4.1821  -0.0617   5.0709   8.2990   7.3949   16.096   7.3006   23.955   9.7671 -7.858627 12.19403 
1 1 1   27   28    0 o   48.945   9.3781   34.918   8.5309   54.604   13.288   21.115   11.127   65.798   10.869   32.091   15.286 0.000000 0.000000 
1 1 1   27   28    1 f   23.881   7.5075   4.9682   6.6533   11.517   11.977   2.0456   8.0015   27.172   11.817   20.591   9.2636 6.580494 15.01503 
1 1 1   27   28    2 o   20.120   6.6362  -0.4306   6.4110  -5.9412   11.894   1.8260   7.6113   20.062   9.7008   20.178   9.0581 -0.1164913 13.27235 
1 1 1   27   28    3 o   25.763   10.126   0.0000   0.0000  ?   ?    9.3744   7.6232  ?   ?    25.763   10.126      ?      ? 
1 1 1   27   28    4 o   20.644   9.1138   0.0000   0.0000  ?   ?    2.9669   7.3676  ?   ?    20.644   9.1138      ?      ? 
1 1 1   27   28    5 f   26.785   10.087   0.0000   0.0000  ?   ?    10.723   7.3498  ?   ?    26.785   10.087      ?      ? 
1 1 1   27   28    6 o   27.630   10.184   0.0000   0.0000  ?   ?    11.963   7.4133  ?   ?    27.630   10.184      ?      ? 
1 1 1   27   28    7 o   18.668   8.6079   0.0000   0.0000  ?   ?    0.5100   7.4988  ?   ?    18.668   8.6079      ?      ? 
1 1 1   28    0    0 o  355.259   8.0110  1280.02   56.783  1271.25   79.485  1289.16   81.148  354.049   11.250  356.470   11.408 0.000000 0.000000 
1 1 1   28    0    1 o   96.339   3.7252   94.216   7.1134  102.136   10.087   86.382   10.033  100.461   5.0476   92.217   5.4799 0.000000 0.000000 
1 1 1   28    0    2 f  209.475   3.7333  441.598   15.614  433.913   21.769  449.741   22.409  207.603   5.2504  211.346   5.3089 0.000000 0.000000 
1 1 1   28    0    3 o  132.514   3.2818  176.503   8.6634  185.487   12.642  168.548   11.896  135.691   4.6704  129.337   4.6117 0.000000 0.000000 
1 1 1   28    0    4 o   70.159   5.1165   50.271   6.8666   55.429   11.223   47.184   8.6813   72.814   7.8678   67.504   6.5432 0.000000 0.000000 
1 1 1   28    0    5 o   31.800   9.9152   14.738   6.4535   15.961   10.410   13.975   8.2243   32.577   14.837   31.024   13.157 0.000000 0.000000 
1 1 1   28    0    6 o   78.211   4.0842   62.439   6.3120   65.161   9.1975   60.015   8.6781   79.831   5.8226   76.591   5.7289 0.000000 0.000000 
1 1 1   28    0    7 o   64.937   4.8217   43.924   6.1363   44.701   8.8411   43.202   8.5237   65.482   6.8863   64.392   6.7508 0.000000 0.000000 
1 1 1   28    0    8 o  122.159   3.2902  150.458   8.0094  155.817   11.530  145.460   11.134  124.268   4.6535  120.050   4.6524 0.000000 0.000000 
1 1 1   28    0    9 o   92.881   3.5999   87.695   6.6306   84.696   9.5852   90.448   9.1819   91.288   5.2869   94.473   4.8872 0.000000 0.000000 
1 1 1   28    0   10 o  105.125   4.0725  107.831   7.8957  124.503   14.529  100.843   9.4060  110.426   6.6279   99.824   4.7340 0.000000 0.000000 
1 1 1   28    0   11 o   55.422   5.5631   33.066   5.7803   29.665   8.4409   36.069   7.9320   52.329   8.6949   58.514   6.9420 0.000000 0.000000 
1 1 1   28    0   12 o   29.305   8.5814   11.624   5.1752   17.510   8.2259   7.7684   6.6580   36.077   12.619   22.533   11.633 0.000000 0.000000 
1 1 1   28    0   13 o   13.688   6.5776  -3.2130   5.0615  -0.3320   7.9028  -5.2169   6.5907   15.708   10.331   11.668   8.1443 0.000000 0.000000 
1 1 1   28    0   14 o   26.419   8.4930   10.590   4.8149   10.218   7.4789   10.854   6.2925   25.630   12.496   27.208   11.505 0.000000 0.000000 
1 1 1   28    0   15 o   88.297   5.0919   79.481   8.9296   79.481   8.9296  ?   ?    88.297   5.0919  ?   ?  0.000000 0.000000 
1 1 1   28    0   16 o   81.897   3.5831   68.755   5.7991   66.352   8.4907   70.856   7.9392   80.443   5.3251   83.351   4.7957 0.000000 0.000000 
1 1 1   28    0   17 o  159.047   3.2110  256.125   10.189  243.383   14.250  269.450   14.573  154.963   4.6069  163.131   4.4742 0.000000 0.000000 
1 1 1   28    0   18 o  104.047   3.1311  110.953   6.4130  103.358   9.6317  117.000   8.5952  100.652   4.8080  107.442   4.0122 0.000000 0.000000 
1 1 1   28    0   19 o   40.694   6.7756   22.013   4.4995   14.373   7.2752   26.746   5.7260   31.250   12.226   50.137   5.8450 0.000000 0.000000 
1 1 1   28    0   20 o   40.300   7.3980   0.0000   0.0000  ?   ?    18.285   5.3950  ?   ?    40.300   7.3980 0.000000 0.000000 
1 1 1   28    0   21 o   31.699   9.4328   12.190   4.6420   22.515   12.041   10.387   5.0309   36.425   15.962   26.973   10.056 0.000000 0.000000 
1 1 1   28    0   22 o   75.830   4.8687   65.713   5.6606   54.712   12.086   68.804   6.4067   69.648   8.9112   82.012   3.9252 0.000000 0.000000 
1 1 1   28    0   23 o   22.177   8.7645   5.5423   4.2167   15.660   11.152   3.8545   4.5548   28.515   14.968   15.839   9.1226 0.000000 0.000000 
1 1 1   28    0   24 o   16.407   7.7603   0.3165   6.8142  -2.9543   10.634   2.5949   8.8757   15.630   10.788   17.184   11.158 0.000000 0.000000 
1 1 1   28    0   25 o   74.226   8.7878   63.825   12.738   63.825   12.738  ?   ?    74.226   8.7878  ?   ?  0.000000 0.000000 
1 1 1   28    0   26 o   92.627   7.8868   96.367   14.407   96.367   14.407  ?   ?    92.627   7.8868  ?   ?  0.000000 0.000000 
1 1 1   28    0   27 f   14.163   10.143  -8.5816   11.952  -8.5816   11.952  ?   ?    14.163   10.143  ?   ?  0.000000 0.000000 
1 1 1   28    1    0 o  105.229   4.5360  115.946   8.3086  119.763   9.7679  105.959   15.801  108.966   4.4987  101.491   7.8780 0.000000 0.000000 
1 1 1   28    1    1 o  115.607   2.5289  134.450   5.8177  132.219   8.6337  136.305   7.8736  114.700   3.7636  116.515   3.3788 -1.814972 5.057764 
1 1 1   28    1    2 o  145.164   2.3058  211.422   6.6927  205.676   9.3553  217.446   9.5786  143.143   3.2678  147.184   3.2540 -4.041138 4.611579 
1 1 1   28    1    3 f   89.084   2.6302   79.764   4.6854   78.890   6.6630   80.619   6.5898   88.596   3.7603   89.572   3.6785 -0.9757462 5.260355 
1 1 1   28    1    4 o  187.579   2.4862  353.177   9.3237  343.428   12.968  363.611   13.415  184.904   3.5066  190.255   3.5255 -5.351135 4.972495 
1 1 1   28    1    5 o  132.208   2.2990  175.467   6.0784  177.400   8.6554  173.587   8.5382  132.925   3.2557  131.490   3.2467 1.434845 4.597920 
1 1 1   28    1    6 o   81.256   2.8176   66.368   4.5747   62.458   6.3630   70.552   6.5817   78.774   4.0388   83.738   3.9299 -4.963463 5.635244 
1 1 1   28    1    7 o  140.709   2.2918  198.742   6.4463  207.702   9.2383  190.240   8.9992  143.803   3.2121  137.615   3.2697 6.188522 4.583542 
1 1 1   28    1    8 o  166.568   2.5331  275.524   8.2804  261.851   10.613  296.802   13.239  161.428   3.2871  171.709   3.8550 -10.28099 5.066149 
1 1 1   28    1    9 o  110.211   2.6839  122.271   5.9149  122.643   8.2941  121.887   8.4377  110.389   3.7568  110.033   3.8342 0.3555527 5.367887 
1 1 1   28    1   10 o   94.781   2.8765   89.654   5.4229   78.380   7.2956  103.575   8.1066   88.175   4.1370  101.387   3.9978 -13.21263 5.753045 
1 1 1   28    1   11 o   60.426   4.4820   37.954   4.7461   38.749   5.5516   35.796   9.1484   61.929   4.4822   58.923   7.7630 3.005978 8.964054 
1 1 1   28    1   12 o   99.323   2.4032   99.375   4.7691  103.348   6.7007   95.298   6.7891  101.353   3.3056   97.292   3.4890 4.060791 4.806321 
1 1 1   28    1   13 o   70.389   2.8308   50.042   3.9802   53.601   5.7052   46.667   5.5554   72.842   3.9162   67.936   4.0887 4.905472 5.661615 
1 1 1   28    1   14 o   50.837   3.7101   26.225   3.7564   23.102   5.1289   29.839   5.5169   47.561   5.3920   54.114   5.0975 -6.552631 7.420114 
1 1 1   28    1   15 o   47.578   4.6943   23.190   4.4458   20.448   6.0075   26.509   6.6103   44.468   6.7549   50.689   6.5205 -6.220875 9.388532 
1 1 1   28    1   16 o   80.951   2.6561   66.835   4.2670   59.095   6.1519   74.011   5.9235   76.326   4.0300   85.576   3.4610 -9.250656 5.312181 
1 1 1   28    1   17 o   39.134   4.2832   15.903   3.3457   14.697   4.7061   17.137   4.7575   37.584   6.2608   40.685   5.8468 -3.101341 8.566366 
1 1 1   28    1   18 o   66.559   2.6517   45.163   3.5193   42.202   5.0525   47.953   4.9048   64.382   3.9238   68.735   3.5679 -4.352753 5.303423 
1 1 1   28    1   19 o   40.433   5.5890   0.0000   0.0000  ?   ?    17.096   4.5196  ?   ?    40.433   5.5890      ?      ? 
1 1 1   28    1   20 o   29.539   6.1861   10.440   3.8173   7.6870   7.2973   11.477   4.4790   27.069   10.079   32.009   7.1750 -4.940702 12.37214 
1 1 1   28    1   21 o   27.307   5.4605   8.4946   3.2796   5.1526   4.6341   11.848   4.6419   22.370   8.0705   32.244   7.3577 -9.873901 10.92102 
1 1 1   28    1   22 o   20.643   5.4093   3.7698   3.1220   6.4534   4.4514   1.1720   4.3798   23.929   7.9541   17.357   7.3331 6.572004 10.81862 
1 1 1   28    1   23 o   36.809   5.7672   17.283   3.8317   18.893   4.4880   12.955   7.3593   42.028   5.3392   31.590   10.224 10.43872 11.53441 
1 1 1   28    1   24 f   21.887   6.8800   1.9364   5.7343   3.0637   6.7482  -0.9924   10.877   21.341   9.0635   22.434   10.353 -1.093628 13.76006 
1 1 1   28    1   25 o   31.387   8.6086   15.335   7.9717   10.346   11.293   20.290   11.255   27.748   11.752   35.026   12.583 -7.278063 17.21728 
1 1 1   28    1   26 o   29.960   8.6795   14.398   8.3334   12.041   11.779   16.760   11.792   28.417   12.017   31.502   12.527 -3.084866 17.35894 
1 1 1   28    1   27 o   35.897   13.152   0.0000   0.0000  ?   ?    24.875   12.348  ?   ?    35.897   13.152      ?      ? 
1 1 1   28    2    0 o  121.776   3.3756  151.037   8.0842  160.640   10.820  138.901   12.164  126.321   4.2935  117.232   5.2099 0.000000 0.000000 
1 1 1   28    2    1 o  181.953   2.4425  332.466   8.8881  333.107   12.603  331.831   12.537  182.126   3.4599  181.780   3.4484 0.3464508 4.884906 
1 1 1   28    2    2 o  124.141   2.3432  154.691   5.8174  152.182   8.1774  157.263   8.2776  123.120   3.3209  125.161   3.3068 -2.040688 4.686482 
1 1 1   28    2    3 o  130.414   2.4638  170.486   6.3853  167.932   8.5314  173.739   9.6280  129.335   3.2982  131.493   3.6610 -2.157623 4.927576 
1 1 1   28    2    4 o  133.759   2.3438  179.568   6.2675  186.933   8.9534  172.492   8.7764  136.453   3.2808  131.065   3.3481 5.387375 4.687547 
1 1 1   28    2    5 o  175.341   2.4028  307.516   8.4061  290.401   11.417  327.780   12.423  170.044   3.3570  180.637   3.4386 -10.59332 4.805559 
1 1 1   28    2    6 o  105.449   2.4395  111.790   5.1422  114.294   7.2114  109.199   7.3345  106.661   3.3805  104.237   3.5182 2.424057 4.879061 
1 1 1   28    2    7 o  195.823   2.7591  383.620   10.594  374.379   13.619  397.778   16.857  192.971   3.5288  198.674   4.2425 -5.702850 5.518235 
1 1 1   28    2    8 o   90.530   2.5543   81.688   4.6032   74.303   6.1643   90.997   6.9211   85.950   3.5859   95.109   3.6385 -9.158829 5.108586 
1 1 1   28    2    9 o   42.317   5.1821   18.582   4.2792   19.031   6.3384   18.206   5.8006   42.420   7.7596   42.214   6.8705 0.2064667 10.36415 
1 1 1   28    2   10 o   50.422   3.8879   25.812   3.9136   27.724   5.5562   23.931   5.5134   52.300   5.3119   48.544   5.6787 3.755524 7.775887 
1 1 1   28    2   11 o   30.692   5.9217   10.417   3.9817   14.221   5.2084   5.0686   6.1765   36.585   7.3771   24.800   9.2653 11.78417 11.84342 
1 1 1   28    2   12 o   91.426   2.7971   83.083   4.8824   80.293   6.0165   88.464   8.3555   89.321   3.3679   93.531   4.4667 -4.209496 5.594127 
1 1 1   28    2   13 o   64.306   3.5251   42.067   4.3540   42.103   5.4510   42.003   7.2369   64.495   4.2259   64.117   5.6435 0.3779526 7.050292 
1 1 1   28    2   14 o   66.899   3.3348   45.009   4.2772   43.853   5.3082   47.147   7.2222   65.832   4.0317   67.967   5.3130 -2.134529 6.669536 
1 1 1   28    2   15 o   91.863   2.2781   84.775   4.1782   78.717   5.7356   91.624   6.0989   88.372   3.2452   95.354   3.1981 -6.981110 4.556159 
1 1 1   28    2   16 o   55.741   3.4802   32.436   3.7915   26.832   5.6412   37.052   5.1206   51.100   5.5197   60.381   4.2402 -9.281178 6.960369 
1 1 1   28    2   17 o   82.780   2.5407   69.890   4.1723   65.112   6.1725   73.910   5.6617   80.075   3.8542   85.484   3.3115 -5.409523 5.081464 
1 1 1   28    2   18 o   65.185   2.8305   43.318   3.6702   43.181   5.4748   43.431   4.9462   65.026   4.2097   65.344   3.7847 -0.3183746 5.660920 
1 1 1   28    2   19 o   42.206   3.7747   18.552   3.1839   19.565   4.5664   17.593   4.4418   43.350   5.2669   41.063   5.4085 2.287384 7.549333 
1 1 1   28    2   20 o   54.139   3.0856   29.712   3.3123   34.882   5.0868   25.906   4.3644   58.154   4.3736   50.123   4.3537 8.030651 6.171122 
1 1 1   28    2   21 o   65.750   2.9994   43.440   3.8765   38.014   4.9538   52.012   6.2263   60.688   4.0813   70.811   4.3964 -10.12322 5.998784 
1 1 1   28    2   22 o   39.617   4.0801   16.800   3.2149   14.607   4.4569   19.179   4.6419   36.790   6.0572   42.445   5.4681 -5.655373 8.160282 
1 1 1   28    2   23 f   23.632   6.5765   3.9087   5.0448  -2.3682   7.0056   10.669   7.2705   18.234   8.3721   29.029   10.144 -10.79512 13.15292 
1 1 1   28    2   24 o   24.944   7.4925   4.6484   6.0295   1.9794   7.2074   10.871   11.005   20.934   9.1353   28.955   11.878 -8.020901 14.98507 
1 1 1   28    2   25 o   32.038   8.0850   14.099   6.0329   11.664   7.0990   20.431   11.446   29.111   10.038   34.966   12.677 -5.854465 16.17005 
1 1 1   28    2   26 o   38.204   12.984   25.457   11.862   25.457   11.862  ?   ?    38.204   12.984  ?   ?       ?      ? 
1 1 1   28    2   27 o   31.196   12.560   0.0000   0.0000  ?   ?    18.205   12.035  ?   ?    31.196   12.560      ?      ? 
1 1 1   28    3    0 o   96.097   3.6461   93.859   6.8875   95.606   9.1429   91.566   10.473   97.245   4.7247   94.949   5.5546 0.000000 0.000000 
1 1 1   28    3    1 o  150.823   2.3031  228.223   6.9453  223.545   9.6823  233.182   9.9683  149.234   3.2440  152.412   3.2702 -3.178040 4.606252 
1 1 1   28    3    2 o  154.020   2.3384  236.440   7.1770  261.106   10.700  216.265   9.6768  161.268   3.3173  146.772   3.2965 14.49599 4.676737 
1 1 1   28    3    3 o   81.822   3.0627   69.074   4.8875   79.964   6.6060   55.903   7.2648   89.199   3.7030   74.445   4.8793 14.75446 6.125341 
1 1 1   28    3    4 o  131.488   2.2925  173.110   6.0200  185.936   8.7618  161.641   8.2852  136.093   3.2190  126.883   3.2649 9.209564 4.584957 
1 1 1   28    3    5 o  121.448   2.3284  147.757   5.6434  162.121   8.1879  134.759   7.7889  127.067   3.2219  115.828   3.3622 11.23914 4.656736 
1 1 1   28    3    6 o  163.025   2.5090  268.125   8.1223  276.114   10.951  258.356   12.109  165.791   3.3027  160.260   3.7780 5.531525 5.018097 
1 1 1   28    3    7 o   52.426   3.9560   27.783   4.1165   27.234   5.4704   28.501   6.2504   51.870   5.2732   52.982   5.8986 -1.112522 7.912009 
1 1 1   28    3    8 o  113.267   2.4795  129.408   5.5964  123.120   8.1440  135.035   7.7034  110.620   3.6811  115.914   3.3229 -5.294373 4.959011 
1 1 1   28    3    9 o  101.271   2.6323  102.698   5.3010  107.834   8.0104   98.697   7.0706  103.486   3.8703   99.055   3.5690 4.430748 5.264695 
1 1 1   28    3   10 o  149.395   2.4205  223.177   7.1504  216.252   9.3667  232.849   11.070  146.689   3.1927  152.101   3.6390 -5.411972 4.841018 
1 1 1   28    3   11 o  156.559   2.7343  246.902   8.1613  246.580   10.115  247.503   13.814  156.598   3.2297  156.520   4.4130 0.7820129E-01 5.468558 
1 1 1   28    3   12 o   74.863   3.0822   56.045   4.4940   54.048   5.6928   59.347   7.3209   73.196   3.8887   76.529   4.7831 -3.333252 6.164401 
1 1 1   28    3   13 o   96.384   2.4041   93.594   4.6326   91.435   6.4432   95.904   6.6653   95.238   3.3826   97.530   3.4171 -2.291512 4.808187 
1 1 1   28    3   14 o   45.390   4.7981   19.682   4.0443   13.443   4.9950   31.556   6.8909   35.381   7.3080   55.400   6.2193 -20.01882 9.596189 
1 1 1   28    3   15 o   90.397   2.3869   82.353   4.3129   80.116   5.9756   84.784   6.2311   89.123   3.3524   91.672   3.3986 -2.548500 4.773804 
1 1 1   28    3   16 o   53.555   4.1038   30.090   4.2871   26.815   6.6121   32.465   5.6311   50.787   6.5096   56.324   4.9989 -5.536263 8.207560 
1 1 1   28    3   17 o   57.112   3.5771   33.541   4.0703   32.989   5.9938   34.013   5.5449   56.604   5.2945   57.620   4.8115 -1.016747 7.154217 
1 1 1   28    3   18 o   45.082   3.6736   20.975   3.3021   21.311   4.8792   20.691   4.4853   45.362   5.3781   44.801   5.0059 0.5617828 7.347264 
1 1 1   28    3   19 o   76.011   2.4135   58.810   3.6654   62.173   5.2086   55.510   5.1591   78.196   3.3304   73.826   3.4941 4.370468 4.827086 
1 1 1   28    3   20 o   74.729   2.5470   57.858   3.7492   48.764   5.4644   65.947   5.1536   68.934   3.9635   80.523   3.2001 -11.58915 5.094086 
1 1 1   28    3   21 o   61.816   2.9787   39.674   3.6662   43.155   5.1326   36.048   5.2386   64.712   3.9658   58.920   4.4455 5.792282 5.957341 
1 1 1   28    3   22 o   29.927   5.5626   10.218   3.3687   8.1238   4.4024   13.176   5.2325   26.383   7.8045   33.471   7.9284 -7.088394 11.12514 
1 1 1   28    3   23 o   51.678   6.7076   34.110   4.4877   34.692   4.8336   30.477   12.079   57.663   4.1913   45.692   12.744 11.97148 13.41523 
1 1 1   28    3   24 o   30.030   7.7930   12.253   5.9249   12.534   6.9919   11.536   11.159   30.747   9.9672   29.313   11.982 1.434452 15.58598 
1 1 1   28    3   25 o   57.019   6.5544   40.559   6.3952   39.559   7.5155   43.183   12.175   59.172   6.3505   54.866   11.468 4.305950 13.10879 
1 1 1   28    3   26 o   25.808   7.7806   8.1236   6.8101   6.5545   8.4473   11.037   11.510   24.092   10.182   27.525   11.768 -3.433027 15.56121 
1 1 1   28    3   27 o   22.409   10.440   0.0000   0.0000  ?   ?    1.9165   11.402  ?   ?    22.409   10.440      ?      ? 
1 1 1   28    4    0 o  187.561   5.0877   0.0000   0.0000  ?   ?   354.217   19.054  ?   ?   187.561   5.0877 0.000000 0.000000 
1 1 1   28    4    1 o  136.127   2.6690  184.231   7.2235  167.459   9.6037  206.082   10.962  129.080   3.7201  143.173   3.8281 -14.09286 5.337921 
1 1 1   28    4    2 o   99.925   2.7216   99.732   5.3634   96.583   6.9751  104.287   8.3891   98.048   3.5570  101.802   4.1203 -3.754227 5.443247 
1 1 1   28    4    3 o   87.106   2.9765   76.140   5.0792   75.204   6.5354   77.568   8.0714   86.488   3.7782   87.724   4.6005 -1.235672 5.953074 
1 1 1   28    4    4 o  121.653   2.5291  149.139   6.0513  151.045   7.9011  146.435   9.4113  122.653   3.2209  120.653   3.9001 1.999336 5.058197 
1 1 1   28    4    5 o  232.617   3.4555  540.679   14.987  530.845   18.092  562.184   26.754  229.675   3.9386  235.560   5.6789 -5.884689 6.911041 
1 1 1   28    4    6 o  177.725   2.6187  312.813   9.0760  296.848   11.488  339.332   14.805  171.881   3.3417  183.570   4.0326 -11.68875 5.237318 
1 1 1   28    4    7 o  121.049   2.6365  146.925   6.3699  139.527   8.6761  155.576   9.3821  117.764   3.6837  124.334   3.7729 -6.569794 5.273006 
1 1 1   28    4    8 o   33.012   6.0133   11.461   4.0574   15.131   5.9989   8.3670   5.5085   37.627   8.1993   28.398   8.7984 9.229309 12.02670 
1 1 1   28    4    9 o  107.970   2.5024  116.377   5.3436  111.655   6.9917  123.009   8.2860  105.395   3.3169  110.545   3.7478 -5.150497 5.004773 
1 1 1   28    4   10 o  113.736   2.4159  129.886   5.4575  128.181   7.2806  132.073   8.2454  112.922   3.2237  114.550   3.5990 -1.628113 4.831728 
1 1 1   28    4   11 o  103.115   2.4957  107.962   5.1010  120.430   7.0705   94.428   7.3664  109.433   3.2305   96.797   3.8051 12.63583 4.991461 
1 1 1   28    4   12 o  111.259   2.4599  124.382   5.4054  122.695   7.0844  126.734   8.3625  110.420   3.2079  112.099   3.7300 -1.679207 4.919704 
1 1 1   28    4   13 o   98.863   2.7074   98.761   5.1564   98.717   6.4768   98.837   8.5214   98.973   3.2720   98.753   4.3145 0.2201309 5.414890 
1 1 1   28    4   14 o  128.424   2.4575  166.008   6.1753  164.592   7.9354  168.181   9.8330  127.845   3.1035  129.003   3.8111 -1.157738 4.914933 
1 1 1   28    4   15 o   66.412   2.9019   44.579   3.8490   41.710   5.2958   47.791   5.6039   64.149   4.1278   68.676   4.0799 -4.527626 5.803815 
1 1 1   28    4   16 o   41.150   5.6169   19.185   4.0637   16.094   7.4963   20.470   4.8359   37.688   9.8400   44.613   5.4198 -6.925388 11.23387 
1 1 1   28    4   17 f   16.634   5.1127  -0.3601   3.1811   0.3412   4.5484  -1.0317   4.4506   17.326   7.4022   15.941   7.0546 1.385304 10.22546 
1 1 1   28    4   18 o   39.836   4.1412   16.375   3.2796   18.875   4.9474   14.415   4.3803   42.528   5.8166   37.144   5.8963 5.383976 8.282430 
1 1 1   28    4   19 o   98.641   2.1982   98.615   4.3335  103.618   6.2605   94.013   6.0045  101.045   3.0979   96.237   3.1196 4.807098 4.396487 
1 1 1   28    4   20 o   36.067   4.6640   14.811   3.1854   9.2404   4.6031   19.929   4.4125   28.437   7.8436   43.698   5.0488 -15.26151 9.328070 
1 1 1   28    4   21 o   44.628   3.9371   21.031   3.4983   20.193   4.6946   22.077   5.2458   43.723   5.3686   45.534   5.7603 -1.811138 7.874197 
1 1 1   28    4   22 o   28.326   5.8422   10.138   3.6660   12.200   4.4811   5.9649   6.3748   32.600   7.0715   24.051   9.3017 8.549154 11.68445 
1 1 1   28    4   23 o   56.421   6.4646   44.675   4.8859   48.362   5.4151   28.533   11.331   68.215   3.9691   44.627   12.305 23.58762 12.92928 
1 1 1   28    4   24 f   35.345   8.1241   17.224   6.1715   15.515   7.3194   21.428   11.478   33.972   10.066   36.717   12.754 -2.744282 16.24821 
1 1 1   28    4   25 o   26.579   7.6940   8.8949   6.0690   8.7731   7.0256   9.2530   12.047   26.021   9.8446   27.137   11.827 -1.115616 15.38798 
1 1 1   28    4   26 o   27.967   8.1958   10.238   6.8810   6.5417   8.1403   19.491   12.879   23.804   10.024   32.131   12.969 -8.326937 16.39159 
1 1 1   28    4   27 o   29.778   12.313   0.0000   0.0000  ?   ?    16.498   11.932  ?   ?    29.778   12.313      ?      ? 
1 1 1   28    5    0 o  196.525   4.4079  391.974   16.553  383.933   27.561  396.510   20.702  194.638   7.1006  198.411   5.2250 0.000000 0.000000 
1 1 1   28    5    1 o   46.301   5.6059   22.357   5.0548   20.321   7.2237   24.311   7.0756   43.779   8.5555   48.823   7.2463 -5.044014 11.21180 
1 1 1   28    5    2 o  146.770   2.7213  216.578   7.9851  218.792   11.477  214.502   11.117  147.488   3.8910  146.053   3.8057 1.434662 5.442689 
1 1 1   28    5    3 o  143.746   2.2726  207.078   6.5258  215.266   9.5196  199.818   8.9631  146.415   3.2509  141.077   3.1767 5.338043 4.545294 
1 1 1   28    5    4 o  123.517   2.4572  152.735   5.9816  156.684   9.3400  149.989   7.7884  124.817   3.7415  122.217   3.1863 2.600212 4.914381 
1 1 1   28    5    5 o  131.692   2.9254  172.070   7.5662  188.189   12.098  161.714   9.6968  136.613   4.4277  126.772   3.8245 9.840294 5.850781 
1 1 1   28    5    6 o   96.674   2.9504   94.474   5.6704  106.919   8.0539   82.241   7.9849  103.053   3.9077   90.296   4.4215 12.75700 5.900842 
1 1 1   28    5    7 o   59.328   4.0111   35.695   4.7268   35.566   6.3225   35.858   7.1173   59.256   5.3349   59.399   5.9911 -0.1434784 8.022121 
1 1 1   28    5    8 f  112.939   2.7697  128.289   5.9810  127.892   7.4348  129.018   10.069  112.807   3.2953  113.070   4.4525 -0.2630692 5.539342 
1 1 1   28    5    9 o  128.159   2.7355  163.581   6.6145  159.954   8.0662  171.028   11.557  126.161   3.1968  130.157   4.4398 -3.996574 5.470928 
1 1 1   28    5   10 o  121.754   2.4150  149.790   5.8338  154.971   7.8542  143.414   8.7131  124.165   3.1628  119.342   3.6505 4.822395 4.830036 
1 1 1   28    5   11 o  119.294   2.2721  142.964   5.4141  153.567   7.7909  133.062   7.5290  123.579   3.1522  115.008   3.2732 8.570946 4.544284 
1 1 1   28    5   12 o   57.413   3.6580   34.069   4.0930   36.287   5.3369   30.902   6.3779   59.846   4.4589   54.980   5.8002 4.865574 7.315992 
1 1 1   28    5   13 o   43.395   5.8115   20.607   4.3482   21.206   5.0884   18.987   8.3713   45.533   5.5877   41.257   10.192 4.275928 11.62301 
1 1 1   28    5   14 o   37.765   5.0932   15.232   3.7085   16.153   4.8998   13.997   5.6744   39.636   6.1810   35.894   8.0969 3.741970 10.18645 
1 1 1   28    5   15 o   36.778   4.8993   14.383   3.5153   12.755   5.0298   15.938   4.9150   34.278   7.5408   39.277   6.2568 -4.998859 9.798516 
1 1 1   28    5   16 o   48.361   4.6575   23.743   3.9868   25.878   7.8233   22.995   4.6336   49.335   7.9287   47.387   4.8891 1.948257 9.314921 
1 1 1   28    5   17 o   38.610   4.2369   15.502   3.2701   15.651   4.7088   15.363   4.5447   38.769   6.0729   38.452   5.9096 0.3172188 8.473761 
1 1 1   28    5   18 o   66.861   2.6596   45.600   3.5514   42.754   5.0136   48.467   5.0315   64.727   3.8728   68.995   3.6463 -4.267326 5.319221 
1 1 1   28    5   19 o   67.410   2.9212   46.030   3.8336   49.447   6.2659   43.986   4.8466   69.203   4.5272   65.616   3.6931 3.586884 5.842496 
1 1 1   28    5   20 o   73.989   2.6278   56.366   3.8589   48.604   5.4629   64.095   5.4516   68.753   3.9729   79.225   3.4406 -10.47175 5.255597 
1 1 1   28    5   21 o   51.150   3.5839   27.870   3.6075   31.580   4.9424   23.641   5.2776   55.113   4.4839   47.187   5.5922 7.925831 7.167883 
1 1 1   28    5   22 o   28.997   5.7242   9.4913   3.5045   6.4439   4.5397   13.985   5.5129   23.766   8.0326   34.228   8.1575 -10.46173 11.44845 
1 1 1   28    5   23 o   25.430   7.8373   7.6649   4.3785   7.6649   4.3785  ?   ?    25.430   7.8373  ?   ?       ?      ? 
1 1 1   28    5   24 o   20.720   6.6990  -0.0194   5.9965   2.3993   6.9789  -6.8422   11.721   20.820   9.0368   20.620   9.8917 0.1996536 13.39806 
1 1 1   28    5   25 o   30.146   8.1294   11.804   6.5989   7.0533   8.0828   21.300   11.427   24.705   10.165   35.588   12.690 -10.88366 16.25887 
1 1 1   28    5   26 o   24.879   7.5371   7.9204   6.6545   8.9525   8.1787   5.8990   11.446   25.470   10.313   24.288   10.995 1.181938 15.07426 
1 1 1   28    5   27 o   24.027   7.4040   7.3896   6.7336   8.8565   8.4089   4.7678   11.242   24.897   10.319   23.157   10.621 1.740141 14.80809 
1 1 1   28    6    0 o  144.955   3.2892  211.488   9.4298  210.315   12.515  213.028   14.342  144.559   4.3374  145.352   4.9461 0.000000 0.000000 
1 1 1   28    6    1 o   70.853   3.5194   51.488   4.8114   47.492   7.7428   54.002   6.1411   68.478   5.6535   73.229   4.1931 -4.750610 7.038727 
1 1 1   28    6    2 o  229.773   3.0205  533.951   13.790  511.290   20.453  552.838   18.672  225.175   4.5417  234.371   3.9835 -9.195129 6.041090 
1 1 1   28    6    3 o  183.646   3.0386  342.880   10.576  330.149   17.936  349.666   13.094  180.776   4.9609  186.516   3.5103 -5.739822 6.077204 
1 1 1   28    6    4 o  130.157   2.4414  170.762   6.3320  163.458   9.2381  177.234   8.6960  127.491   3.6230  132.823   3.2735 -5.331879 4.882854 
1 1 1   28    6    5 o   68.333   3.3299   46.184   4.5038   55.167   6.9779   39.770   5.8965   73.910   4.7206   62.756   4.6979 11.15346 6.659874 
1 1 1   28    6    6 o  106.164   2.6711  113.447   5.6707  112.810   8.0767  114.066   7.9636  105.863   3.8147  106.465   3.7400 -0.6014633 5.342233 
1 1 1   28    6    7 o   57.856   3.7552   33.911   4.3061   33.944   5.7222   33.868   6.5384   57.939   4.9382   57.773   5.6587 0.1651382 7.510413 
1 1 1   28    6    8 o   49.272   4.2505   24.690   4.1882   24.206   5.8901   25.185   5.9565   48.780   6.0374   49.764   5.9847 -0.9839363 8.500971 
1 1 1   28    6    9 o   71.310   3.2011   52.426   4.4471   57.219   5.8453   45.838   6.8525   75.357   3.8784   67.263   5.0938 8.093117 6.402227 
1 1 1   28    6   10 o  116.487   2.4708  135.869   5.6594  132.800   7.3221  140.422   8.9194  114.926   3.1856  118.048   3.7779 -3.121826 4.941701 
1 1 1   28    6   11 o   66.070   2.9405   44.096   3.8806   47.140   5.5434   41.171   5.4343   68.322   4.0568   63.819   4.2576 4.502972 5.880916 
1 1 1   28    6   12 o  138.254   2.8224  190.919   7.1111  187.568   8.4329  199.165   13.230  136.492   3.0892  140.016   4.7244 -3.524124 5.644711 
1 1 1   28    6   13 o  100.235   2.9663   99.986   5.3600   97.730   6.3024  105.886   10.190   98.492   3.1994  101.978   4.9960 -3.486191 5.932652 
1 1 1   28    6   14 o   76.019   2.6850   58.504   4.0766   55.864   5.8223   61.043   5.7098   74.308   3.9177   77.731   3.6728 -3.423103 5.370068 
1 1 1   28    6   15 o   21.992   5.7942   4.1579   3.4199   3.7878   4.9583   4.4938   4.7233   21.681   8.2505   22.302   8.1377 -0.6211433 11.58843 
1 1 1   28    6   16 f   54.739   3.0162   30.172   3.2820   26.417   4.3884   34.939   4.9440   50.908   4.3101   58.570   4.2206 -7.661560 6.032483 
1 1 1   28    6   17 o   55.484   3.0914   31.383   3.4120   30.585   4.5692   32.388   5.1300   54.744   4.1732   56.224   4.5621 -1.479572 6.182894 
1 1 1   28    6   18 o   91.991   2.2242   85.821   4.0906   85.190   5.7004   86.491   5.8735   91.657   3.1096   92.325   3.1809 -0.6676636 4.448361 
1 1 1   28    6   19 o   55.967   3.2209   32.557   3.5794   28.576   5.1098   36.393   5.0155   52.458   4.8703   59.477   4.2164 -7.018402 6.441885 
1 1 1   28    6   20 o   23.984   5.8536   6.2546   3.4377   5.0975   4.9779   7.3095   4.7532   22.562   8.3398   25.407   8.2162 -2.845419 11.70723 
1 1 1   28    6   21 o   55.313   3.5818   32.443   3.8655   33.451   5.0055   30.955   6.0843   56.718   4.4127   53.908   5.6432 2.809505 7.163629 
1 1 1   28    6   22 o   21.332   5.8004   4.0078   3.4859   2.2692   4.5337   6.5219   5.4518   18.545   7.6188   24.118   8.7484 -5.572762 11.60086 
1 1 1   28    6   23 o   31.860   7.6790   9.6702   4.2838   7.7713   4.5840   22.758   12.035   25.497   8.0511   38.224   13.079 -12.72749 15.35800 
1 1 1   28    6   24 o   34.510   11.109   17.387   8.6967   17.387   8.6967  ?   ?    34.510   11.109  ?   ?       ?      ? 
1 1 1   28    6   25 o   27.965   8.0360   9.7274   6.7323   6.1324   8.2810   16.735   11.561   24.066   10.121   31.864   12.485 -7.798931 16.07195 
1 1 1   28    6   26 o   22.456   10.456   0.0000   0.0000  ?   ?    1.8871   11.414  ?   ?    22.456   10.456      ?      ? 
1 1 1   28    6   27 o   44.617   7.5014   34.106   7.2961   42.275   9.3681   21.511   11.632   56.956   8.2240   32.279   12.548 24.67659 15.00284 
1 1 1   28    7    0 o   36.446   6.5921   17.258   5.3669   30.095   7.4737   3.5910   7.7119   54.337   6.7889   18.555   11.302 0.000000 0.000000 
1 1 1   28    7    1 o   37.966   4.9547   14.953   3.6624   12.402   5.0601   17.761   5.3076   34.147   7.6067   41.786   6.3509 -7.638996 9.909379 
1 1 1   28    7    2 o   73.383   2.9223   54.555   4.2642   49.522   6.1602   59.186   5.9087   70.080   4.3951   76.687   3.8525 -6.606453 5.844529 
1 1 1   28    7    3 o  108.240   3.2450  120.134   6.7089  111.551   11.074  125.111   8.4325  104.977   5.2746  111.503   3.7813 -6.525932 6.489971 
1 1 1   28    7    4 o  124.323   3.0651  159.550   7.3688  139.309   11.584  173.307   9.5501  117.390   4.9340  131.257   3.6379 -13.86732 6.130162 
1 1 1   28    7    5 o   51.324   4.3564   26.723   4.4572   29.903   6.4730   23.856   6.1466   54.247   5.9663   48.402   6.3496 5.845249 8.712855 
1 1 1   28    7    6 o   38.859   5.4731   15.468   4.1588   10.894   5.5273   21.436   6.3138   31.914   8.5037   45.803   6.8924 -13.88816 10.94611 
1 1 1   28    7    7 o   84.708   2.6505   72.118   4.4869   69.165   6.2013   75.362   6.5000   82.892   3.7406   86.524   3.7562 -3.631432 5.301037 
1 1 1   28    7    8 o   81.550   2.6729   66.921   4.3576   64.874   6.0565   69.118   6.2743   80.260   3.7731   82.841   3.7869 -2.581451 5.345755 
1 1 1   28    7    9 o   78.406   2.7750   62.206   4.3345   65.819   5.9937   58.245   6.2758   80.836   3.7073   75.977   4.1301 4.859070 5.549927 
1 1 1   28    7   10 o   64.380   3.1299   42.288   3.9829   49.093   5.5920   35.280   5.6744   69.749   4.0087   59.011   4.8079 10.73792 6.259833 
1 1 1   28    7   11 o  101.127   2.6203  103.563   5.2800  111.771   7.3840   94.974   7.5531  105.289   3.5065   96.964   3.8948 8.325569 5.240698 
1 1 1   28    7   12 o   67.422   4.3620   53.355   5.0466   66.447   6.3146   30.210   8.3961   81.066   3.8947   53.778   7.8063 27.28846 8.723916 
1 1 1   28    7   13 o   53.266   3.9731   29.142   4.1751   29.768   5.5092   28.297   6.3993   54.047   5.0967   52.484   6.0964 1.563164 7.946230 
1 1 1   28    7   14 o   97.276   2.4140   95.512   4.6925   95.986   6.7853   95.078   6.4967   97.489   3.4800   97.063   3.3466 0.4259109 4.828063 
1 1 1   28    7   15 o  115.322   2.2010  134.257   5.0765  135.062   7.1797  133.452   7.1789  115.671   3.1035  114.973   3.1220 0.6981049 4.402085 
1 1 1   28    7   16 o   48.870   3.5800   24.736   3.4692   27.346   4.8007   21.884   5.0190   51.694   4.6434   46.046   5.4500 5.648216 7.159922 
1 1 1   28    7   17 o   65.112   3.2619   43.709   4.1029   42.886   6.6915   44.205   5.1938   64.387   5.1963   65.836   3.9445 -1.448753 6.523860 
1 1 1   28    7   18 o   49.904   3.4754   26.037   3.4331   27.861   4.6521   23.856   5.0874   51.992   4.4739   47.817   5.3196 4.175098 6.950840 
1 1 1   28    7   19 o   40.826   4.0026   17.635   3.2452   16.788   4.8041   18.347   4.4012   39.776   6.0389   41.875   5.2551 -2.098785 8.005288 
1 1 1   28    7   20 o   42.294   3.9978   18.500   3.3370   15.645   4.3295   22.677   5.2374   38.387   5.6394   46.202   5.6680 -7.815056 7.995529 
1 1 1   28    7   21 o   28.423   6.0532   9.5661   3.7154   8.5486   5.0215   10.797   5.5230   26.909   8.4133   29.937   8.7053 -3.027889 12.10643 
1 1 1   28    7   22 o   29.579   7.0797   10.835   4.2959   11.134   4.6248   8.9525   11.600   30.729   7.5656   28.429   11.969 2.300360 14.15948 
1 1 1   28    7   23 o   27.194   6.9947   9.0364   4.2944   9.4223   4.6384   6.7207   11.363   27.874   7.9369   26.514   11.520 1.360426 13.98946 
1 1 1   28    7   25 o   27.112   7.9014   9.9893   6.7914   10.302   8.3258   9.3681   11.741   27.282   10.614   26.942   11.708 0.3394203 15.80283 
1 1 1   28    7   26 o   43.749   8.0728   31.075   7.2559   33.527   9.0676   26.710   12.099   49.805   9.4455   37.694   13.094 12.11056 16.14555 
1 1 1   28    8    0 o   48.292   9.1632   26.717   6.5234   25.548   7.3591   31.007   14.094   48.565   8.2040   48.020   16.388 0.000000 0.000000 
1 1 1   28    8    1 o  216.847   3.0728  474.182   13.326  476.754   18.977  471.680   18.716  217.420   4.3642  216.275   4.3269 1.144531 6.145552 
1 1 1   28    8    2 o   90.093   2.9338   81.626   5.2807   85.916   7.6808   77.781   7.2719   92.331   4.1594   87.855   4.1386 4.476036 5.867568 
1 1 1   28    8    3 o   94.174   2.7102   88.894   5.0912   84.174   6.8995   94.536   7.5435   91.451   3.7722   96.897   3.8926 -5.445801 5.420477 
1 1 1   28    8    4 o   51.293   5.3910   29.417   4.9811   18.835   7.5843   37.443   6.6054   41.805   9.3127   60.782   5.4336 -18.97787 10.78199 
1 1 1   28    8    5 o   52.655   3.6733   27.903   3.8525   26.308   5.1719   29.891   5.7744   50.989   5.0715   54.320   5.3152 -3.330917 7.346546 
1 1 1   28    8    6 o   49.776   4.1712   25.676   4.0206   33.008   5.6950   18.391   5.6770   57.116   4.9855   42.436   6.6889 14.67979 8.342411 
1 1 1   28    8    7 f   91.014   2.4957   83.333   4.5406   82.791   6.3141   83.914   6.5344   90.715   3.4802   91.313   3.5780 -0.5975037 4.991377 
1 1 1   28    8    8 o   80.191   2.7124   64.563   4.3418   59.799   5.9455   70.007   6.3555   77.029   3.8592   83.353   3.8124 -6.323776 5.424800 
1 1 1   28    8    9 o   60.215   3.3565   36.849   4.0254   38.728   5.5428   34.750   5.8555   61.887   4.4782   58.543   5.0010 3.344410 6.713008 
1 1 1   28    8   10 o   53.765   3.6745   29.514   3.9355   31.756   5.4875   27.139   5.6471   55.924   4.9062   51.605   5.4715 4.319412 7.349034 
1 1 1   28    8   11 o   79.288   3.0159   62.896   4.6054   60.822   5.7396   66.643   7.7167   77.605   3.6980   80.971   4.7651 -3.366211 6.031715 
1 1 1   28    8   12 o   95.912   2.5760   92.912   4.9393   95.812   6.9734   89.992   6.9970   97.431   3.5787   94.393   3.7063 3.037460 5.152023 
1 1 1   28    8   13 o  124.071   2.9091  153.527   7.1328  141.281   9.2660  171.337   11.175  118.166   3.9208  129.976   4.2988 -11.81061 5.818222 
1 1 1   28    8   14 o   31.404   5.5885   10.670   3.5335   8.4511   4.8019   13.291   5.2183   27.901   8.1184   34.907   7.6823 -7.005842 11.17700 
1 1 1   28    8   15 o   92.353   2.5900   86.623   4.7667   95.440   6.7660   77.934   6.7167   97.087   3.4845   87.619   3.8329 9.468346 5.180029 
1 1 1   28    8   16 f   53.280   3.2944   29.075   3.5091   28.009   4.8905   30.206   5.0379   52.269   4.6782   54.291   4.6397 -2.022259 6.588830 
1 1 1   28    8   17 o   34.961   5.5627   12.905   3.6925   17.463   6.2267   10.433   4.5859   39.391   8.1769   30.531   7.5441 8.860630 11.12542 
1 1 1   28    8   18 o   45.671   3.7488   21.643   3.3811   22.737   5.2612   20.873   4.4131   46.513   5.6556   44.830   4.9221 1.682987 7.497521 
1 1 1   28    8   19 o   67.199   2.8803   46.358   3.8606   41.845   5.3159   51.395   5.6158   63.701   4.1726   70.698   3.9717 -6.997063 5.760629 
1 1 1   28    8   20 o   44.566   3.9624   21.137   3.4572   16.071   4.7774   26.707   5.0093   38.661   6.1785   50.470   4.9627 -11.80827 7.924816 
1 1 1   28    8   21 o   69.381   3.2574   50.228   4.5066   46.223   6.1062   55.019   6.6789   66.365   4.6005   72.396   4.6127 -6.030586 6.514719 
1 1 1   28    8   22 o   25.721   7.1395   6.8005   4.3526   6.6251   4.7185   7.8014   11.274   23.946   8.1892   27.496   11.697 -3.549612 14.27908 
1 1 1   28    8   23 o   55.812   6.5653   41.329   5.2177   43.126   5.8115   33.860   11.849   63.793   4.5550   47.832   12.315 15.96038 13.13060 
1 1 1   28    8   24 o   29.520   8.2159   11.230   7.0393   5.8357   8.8118   20.744   11.702   24.101   10.300   34.938   12.803 -10.83687 16.43185 
1 1 1   28    8   25 o   20.184   9.1651   0.9100   8.0316   0.9100   8.0316  ?   ?    20.184   9.1651  ?   ?       ?      ? 
1 1 1   28    8   26 o   29.800   8.0761   14.723   6.6470   14.465   8.1979   15.219   11.357   30.291   10.753   29.309   12.052 0.9816780 16.15225 
1 1 1   28    9    0 o   92.409   3.8123   88.519   6.7385   94.080   8.6364   79.864   10.773   96.462   4.4975   88.357   6.1569 0.000000 0.000000 
1 1 1   28    9    1 o  101.034   2.5030  102.645   5.0570  104.946   7.2028  100.408   7.1018  102.153   3.5255   99.915   3.5539 2.237587 5.005923 
1 1 1   28    9    2 o  133.415   2.3136  178.867   6.1734  178.383   8.7122  179.355   8.7489  133.234   3.2695  133.595   3.2744 -0.3615112 4.627264 
1 1 1   28    9    3 o  207.299   2.6073  432.439   10.810  431.100   15.331  433.762   15.243  206.974   3.7036  207.624   3.6709 -0.6493988 5.214617 
1 1 1   28    9    4 o  151.650   2.5537  230.984   7.5888  233.414   12.025  229.375   9.7828  152.221   3.9500  151.079   3.2376 1.141754 5.107308 
1 1 1   28    9    5 o   75.834   3.3267   58.721   4.8369   55.956   7.9755   60.331   6.0833   74.285   5.3682   77.383   3.9307 -3.097588 6.653392 
1 1 1   28    9    6 f   81.021   2.7050   66.124   4.3806   63.058   6.1517   69.279   6.2396   79.106   3.8883   82.937   3.7616 -3.830780 5.410040 
1 1 1   28    9    7 o  106.867   2.3385  114.514   4.9896  106.150   6.8571  123.927   7.2741  102.727   3.3375  111.008   3.2764 -8.280762 4.676952 
1 1 1   28    9    8 o  219.381   2.6907  485.169   11.806  484.696   16.703  485.641   16.689  219.272   3.8087  219.489   3.8018 -0.2167969 5.381477 
1 1 1   28    9    9 o   95.463   2.3843   91.799   4.5492   92.253   6.3279   91.314   6.5446   95.720   3.3054   95.206   3.4371 0.5144043 4.768543 
1 1 1   28    9   10 o   23.196   6.3184   3.8035   3.9982   2.8062   4.9835   5.6050   6.6978   20.732   8.1752   25.660   9.6361 -4.928543 12.63679 
1 1 1   28    9   11 o  125.207   2.6346  158.709   6.5343  161.053   8.6992  155.674   9.8982  126.362   3.4422  124.052   3.9895 2.310165 5.269263 
1 1 1   28    9   12 o   64.616   3.2334   42.593   4.0152   43.111   5.0450   41.699   6.6316   65.296   3.8632   63.936   5.1861 1.359989 6.466874 
1 1 1   28    9   13 o   63.737   3.4361   39.950   4.1695   36.870   5.0812   46.300   7.2952   60.267   4.2156   67.207   5.4274 -6.940620 6.872265 
1 1 1   28    9   14 o   42.984   4.5729   20.035   3.7043   23.076   4.9493   16.161   5.5857   47.400   5.2208   38.568   7.5093 8.831543 9.145783 
1 1 1   28    9   15 o   43.950   3.9145   19.982   3.4366   20.642   4.8010   19.288   4.9214   44.738   5.3657   43.161   5.7012 1.576546 7.829093 
1 1 1   28    9   16 o   68.263   2.6507   47.300   3.6087   42.573   4.9758   52.546   5.2414   64.642   3.8487   71.884   3.6458 -7.242134 5.301358 
1 1 1   28    9   17 o   45.818   4.2362   20.965   3.7168   26.334   6.4831   18.337   4.5363   49.737   6.5174   41.899   5.4133 7.838112 8.472318 
1 1 1   28    9   18 o   37.592   5.0355   16.362   3.4553   13.054   5.8440   18.139   4.2844   33.494   8.6617   41.691   5.1383 -8.196636 10.07106 
1 1 1   28    9   19 o   37.581   4.9344   15.821   3.5946   13.539   5.2162   17.886   4.9606   34.291   7.7823   40.870   6.0687 -6.579437 9.868801 
1 1 1   28    9   20 o   91.617   2.4969   85.922   4.5694   91.762   6.6389   80.665   6.2986   94.582   3.5096   88.652   3.5525 5.930786 4.993720 
1 1 1   28    9   21 o   53.703   3.6271   30.550   3.8607   29.744   5.1042   31.629   5.9021   53.073   4.8086   54.334   5.4313 -1.260406 7.254122 
1 1 1   28    9   22 o   40.253   7.0234   23.955   5.7783   27.606   6.6824   13.135   11.504   49.688   6.7244   30.819   12.333 18.86814 14.04683 
1 1 1   28    9   23 o   21.396   6.6598   2.8133   4.4121   2.8401   4.8119   2.6723   11.056   19.078   7.8453   23.713   10.764 -4.635178 13.31970 
1 1 1   28    9   24 o   29.705   8.1038   11.600   6.6331   7.1556   8.2107   19.951   11.255   24.824   10.235   34.586   12.567 -9.761969 16.20751 
1 1 1   28    9   25 o   26.794   7.6039   10.779   6.6383   14.017   8.2107   4.6668   11.280   29.981   10.750   23.607   10.757 6.373903 15.20778 
1 1 1   28    9   26 o   26.492   7.4897   9.9028   6.1778   4.4430   8.1467   17.291   9.4768   21.692   9.5791   31.291   11.516 -9.599258 14.97932 
1 1 1   28   10    0 o  197.541   3.6162  390.621   14.153  372.468   18.699  414.970   21.657  192.270   4.8697  202.811   5.3474 0.000000 0.000000 
1 1 1   28   10    1 o  121.506   2.3089  148.341   5.6099  150.848   8.0274  145.948   7.8429  122.507   3.2763  120.505   3.2542 2.001869 4.617802 
1 1 1   28   10    2 o   98.618   2.4614   97.739   4.8515  100.012   7.0203   95.662   6.7121   99.708   3.5204   97.529   3.4411 2.179565 4.922861 
1 1 1   28   10    3 o  117.394   2.2979  138.560   5.3941  136.264   7.6637  140.814   7.5935  116.422   3.2913  118.366   3.2076 -1.943390 4.595845 
1 1 1   28   10    4 f  106.590   2.3600  113.995   5.0253  120.456   7.3137  108.217   6.9166  109.444   3.3413  103.736   3.3337 5.707642 4.719999 
1 1 1   28   10    5 o   90.135   2.9582   82.721   5.1443   79.082   8.3689   84.931   6.5220   88.413   4.7329   91.856   3.5501 -3.443657 5.916357 
1 1 1   28   10    6 o   77.291   3.2185   60.209   4.7735   61.110   7.9875   59.709   5.9537   77.621   5.1452   76.962   3.8680 0.6596756 6.436912 
1 1 1   28   10    7 f   32.033   5.8037   11.028   3.7526   9.5561   5.2418   12.575   5.3747   29.876   8.4151   34.191   7.9949 -4.314428 11.60740 
1 1 1   28   10    8 o   62.365   3.5607   39.559   4.3433   39.688   5.5948   39.363   6.8902   62.599   4.4687   62.132   5.5448 0.4674759 7.121431 
1 1 1   28   10    9 o  104.428   2.9602  103.731   5.5217   96.318   6.3907  125.565   10.968   97.768   3.2683  111.088   4.9366 -13.32027 5.920452 
1 1 1   28   10   10 o   93.957   2.7597   88.414   5.1244   84.076   6.6820   94.609   7.9846   91.247   3.6615   96.667   4.1300 -5.419975 5.519331 
1 1 1   28   10   11 o   83.379   2.5427   70.157   4.2336   69.675   5.8191   70.699   6.1709   83.096   3.5014   83.663   3.6879 -0.5673294 5.085374 
1 1 1   28   10   12 o  104.577   2.2833  110.129   4.7687  107.359   6.5390  113.275   6.9694  103.191   3.1684  105.963   3.2886 -2.771851 4.566573 
1 1 1   28   10   13 o   42.691   4.3496   18.674   3.6756   17.480   4.8073   20.356   5.7029   41.139   5.8427   44.243   6.4450 -3.103527 8.699143 
1 1 1   28   10   14 o   58.985   3.0911   35.650   3.6273   39.231   5.0824   31.933   5.1784   62.089   4.0929   55.881   4.6334 6.208244 6.182250 
1 1 1   28   10   15 o   34.250   5.2579   12.764   3.4742   11.672   4.5864   14.234   5.3218   32.594   7.2268   35.906   7.6391 -3.312729 10.51586 
1 1 1   28   10   16 o   31.297   5.2702   11.047   3.2878   8.6200   4.7174   13.339   4.5846   27.710   8.0414   34.884   6.8143 -7.174158 10.54033 
1 1 1   28   10   17 o   69.548   4.0196   57.091   4.5601   38.900   8.7379   63.900   5.3459   59.875   7.2968   79.221   3.3740 -19.34544 8.039116 
1 1 1   28   10   18 o   81.154   2.7064   67.180   4.3758   75.951   6.4489   59.697   5.9569   86.077   3.7460   76.230   3.9071 9.846260 5.412799 
1 1 1   28   10   19 o   73.333   2.7361   55.341   4.0117   54.761   5.5926   55.956   5.7576   72.957   3.8328   73.709   3.9057 -0.7517242 5.472196 
1 1 1   28   10   20 o   62.482   2.9976   40.594   3.7406   37.695   5.1923   43.723   5.3936   60.119   4.3183   64.845   4.1588 -4.725544 5.995287 
1 1 1   28   10   21 o   22.504   6.2492   4.9810   4.0259   5.4840   4.9682   4.0192   6.8705   22.574   8.3343   22.434   9.3141 0.1400681 12.49850 
1 1 1   28   10   22 o   32.539   7.3364   12.999   4.4949   12.282   4.9078   16.728   11.197   31.924   7.7529   33.154   12.457 -1.229462 14.67276 
1 1 1   28   10   23 o   30.026   7.0623   13.267   5.2174   15.213   5.9566   6.8550   10.813   34.494   8.6437   25.557   11.171 8.937204 14.12456 
1 1 1   28   10   24 o   31.801   8.1985   14.273   6.5014   10.129   7.9357   22.733   11.338   27.091   10.400   36.510   12.677 -9.418909 16.39692 
1 1 1   28   10   25 o   30.371   8.1217   13.085   6.6473   7.2579   8.1723   24.479   11.427   24.119   10.095   36.623   12.725 -12.50356 16.24331 
1 1 1   28   11    0 o   67.848   4.5699   44.310   5.8545   35.588   7.1706   61.747   10.139   58.388   6.2679   77.309   6.6519 0.000000 0.000000 
1 1 1   28   11    1 f  143.567   2.3155  207.270   6.6478  206.158   9.4504  208.359   9.3532  143.179   3.3002  143.954   3.2487 -0.7746429 4.630904 
1 1 1   28   11    2 o  102.014   2.3908  104.540   4.8740   99.258   6.7578  110.267   7.0364   99.329   3.4018  104.700   3.3603 -5.371262 4.781562 
1 1 1   28   11    3 o   47.904   4.2683   23.191   4.0682   26.731   6.0506   20.271   5.4960   51.231   5.9052   44.577   6.1646 6.653870 8.536628 
1 1 1   28   11    4 o  100.218   2.5573   99.930   5.0773  109.799   7.8577   92.856   6.6527  104.385   3.7638   96.050   3.4631 8.335159 5.114598 
1 1 1   28   11    5 f   46.168   5.0701   21.365   4.4624   15.967   5.7590   29.477   7.0594   38.692   7.7154   53.643   6.5799 -14.95123 10.14014 
1 1 1   28   11    6 o  116.167   2.9181  135.402   6.2305  138.727   11.374  133.976   7.4472  116.948   4.8628  115.385   3.2271 1.563499 5.836193 
1 1 1   28   11    7 o   32.747   5.8100   11.648   3.8119   10.311   5.4154   12.960   5.3665   30.863   8.5053   34.630   7.9173 -3.767500 11.61996 
1 1 1   28   11    8 o   38.352   5.6244   15.501   4.1500   12.580   5.4451   19.550   6.4102   34.016   8.1072   42.687   7.7980 -8.671005 11.24878 
1 1 1   28   11    9 o   82.933   3.0007   68.525   4.9275   61.810   6.4366   78.033   7.6588   78.137   4.1188   87.729   4.3650 -9.591530 6.001471 
1 1 1   28   11   10 o   84.173   2.5432   71.527   4.2814   72.196   6.0726   70.867   6.0371   84.566   3.5904   83.781   3.6029 0.7848206 5.086465 
1 1 1   28   11   11 o   45.311   4.1519   21.185   3.7358   21.894   5.0476   20.326   5.5551   46.237   5.4584   44.386   6.2577 1.850792 8.303845 
1 1 1   28   11   12 o  145.614   2.3835  214.524   6.8884  212.473   10.374  216.142   9.2127  144.892   3.5798  146.336   3.1478 -1.443924 4.766903 
1 1 1   28   11   13 o   34.089   5.0309   12.546   3.3137   14.060   4.8962   11.267   4.5012   36.042   7.0435   32.136   7.1854 3.906811 10.06180 
1 1 1   28   11   14 o   60.595   3.2074   38.305   3.8072   43.597   5.1587   31.974   5.6423   65.451   3.9408   55.738   5.0614 9.713799 6.414700 
1 1 1   28   11   15 o   26.185   5.4693   7.6015   3.1425   9.4546   4.3236   5.5262   4.5755   29.141   7.4016   23.230   8.0542 5.911018 10.93869 
1 1 1   28   11   16 o   51.588   3.6788   28.231   3.6223   29.629   4.5704   25.869   5.9403   53.682   4.2570   49.494   6.0010 4.187183 7.357560 
1 1 1   28   11   17 o   39.514   5.8771   19.699   4.1851   12.905   7.7088   22.538   4.9835   32.667   10.453   46.362   5.3745 -13.69562 11.75414 
1 1 1   28   11   18 o   71.355   2.8156   52.242   3.9986   45.508   5.4775   59.925   5.8508   66.376   4.1261   76.335   3.8323 -9.958824 5.631284 
1 1 1   28   11   19 o   59.914   3.1366   37.163   3.7466   33.637   5.0915   41.328   5.5329   56.808   4.4813   63.020   4.3898 -6.212070 6.273175 
1 1 1   28   11   20 o   17.742   5.2007   1.0227   3.2113  -2.0432   4.5175   4.1544   4.5657   14.776   6.7586   20.708   7.9064 -5.932464 10.40140 
1 1 1   28   11   21 o   83.663   3.2318   73.966   5.1826   74.478   6.4945   73.068   8.5995   84.700   3.8338   82.626   5.2039 2.074448 6.463607 
1 1 1   28   11   22 o   20.034   6.2770   1.9659   4.3382   3.1765   4.7297  -4.4519   10.890   19.367   7.8419   20.701   9.8036 -1.334583 12.55410 
1 1 1   28   11   23 o   30.423   7.1336   13.770   5.3912   15.993   6.2559   7.3538   10.628   35.127   8.8919   25.719   11.157 9.408161 14.26722 
1 1 1   28   11   24 o   44.143   8.1765   29.198   7.0950   25.719   8.8693   35.381   11.824   41.955   10.568   46.330   12.479 -4.374538 16.35291 
1 1 1   28   11   25 o   21.983   7.0692   3.3102   6.6366   3.4672   8.2299   3.0183   11.223   21.370   9.5102   22.596   10.462 -1.226494 14.13834 
1 1 1   28   12    0 o  136.286   3.2806  185.911   8.7692  179.246   11.317  195.927   13.873  133.346   4.2530  139.226   4.9962 0.000000 0.000000 
1 1 1   28   12    1 o  114.704   2.7304  132.674   6.2362  132.713   8.4352  132.626   9.2614  114.768   3.6749  114.641   4.0393 0.1271591 5.460830 
1 1 1   28   12    2 o   93.748   2.6743   88.683   5.0063   86.947   7.2429   90.272   6.9277   92.844   3.9006   94.652   3.6596 -1.807632 5.348553 
1 1 1   28   12    3 o  113.029   2.4630  128.770   5.5556  127.010   8.0990  130.334   7.6353  112.270   3.6069  113.788   3.3551 -1.517632 4.926072 
1 1 1   28   12    4 o   74.907   2.9606   56.964   4.4159   52.699   6.3791   60.890   6.1191   72.157   4.4203   77.658   3.9398 -5.501190 5.921198 
1 1 1   28   12    5 o   88.247   2.6067   78.168   4.5843   83.408   6.8449   73.907   6.1733   90.897   3.7652   85.597   3.6060 5.300232 5.213418 
1 1 1   28   12    6 o  102.045   3.9935  105.167   6.9770  109.156   14.266  103.913   7.9989  102.717   6.9445  101.374   3.9452 1.343643 7.986925 
1 1 1   28   12    7 o   67.347   5.0453   45.268   5.8565   50.671   12.047   43.596   6.7016   69.293   8.6931   65.402   5.1234 3.890862 10.09059 
1 1 1   28   12    8 o  115.593   2.7181  134.748   6.2518  138.017   9.3734  132.128   8.3906  116.798   4.0127  114.388   3.6676 2.410019 5.436262 
1 1 1   28   12    9 o   39.719   4.7965   16.542   3.7338   16.608   5.2198   16.472   5.3431   40.122   6.5049   39.316   7.0508 0.8064384 9.593074 
1 1 1   28   12   10 o   77.400   2.7227   60.541   4.2070   62.151   6.1687   59.141   5.7524   78.339   3.9372   76.461   3.7617 1.878212 5.445344 
1 1 1   28   12   11 o   62.608   3.1190   39.999   3.8971   42.098   5.4443   37.792   5.5810   64.342   4.2308   60.875   4.5840 3.467407 6.237986 
1 1 1   28   12   12 o   71.505   2.6772   51.942   3.8237   53.330   5.3213   50.461   5.4981   72.526   3.6685   70.485   3.9002 2.040863 5.354386 
1 1 1   28   12   13 o   53.729   3.2948   29.801   3.4987   34.804   4.9346   24.742   4.9612   58.414   4.2238   49.043   5.0580 9.370544 6.589689 
1 1 1   28   12   14 o   65.668   2.8632   43.160   3.6962   39.566   4.7342   48.772   5.9153   62.319   3.7984   69.016   4.2854 -6.697544 5.726462 
1 1 1   28   12   15 o   44.108   3.6969   20.095   3.2464   17.798   4.3849   22.883   4.8294   41.314   5.3069   46.902   5.1484 -5.588207 7.393843 
1 1 1   28   12   16 o   42.740   4.0110   19.571   3.3352   21.153   4.3703   17.364   5.1611   45.136   4.8413   40.343   6.3965 4.792389 8.022074 
1 1 1   28   12   17 o   39.836   6.0144   20.780   4.7016   10.332   7.8091   26.720   5.8884   29.572   10.496   50.099   5.8767 -20.52701 12.02879 
1 1 1   28   12   18 o   43.417   4.0605   20.150   3.5077   22.251   4.9430   18.018   4.9784   45.864   5.3887   40.970   6.0756 4.893997 8.121038 
1 1 1   28   12   19 o   61.460   3.0472   39.096   3.7257   34.061   5.0418   45.154   5.5299   57.071   4.4172   65.849   4.1989 -8.778492 6.094418 
1 1 1   28   12   20 o   42.280   4.4643   19.920   3.6305   16.400   5.1100   23.507   5.1590   37.821   7.0185   46.739   5.5190 -8.917652 8.928517 
1 1 1   28   12   21 o   48.995   4.5764   25.095   4.2643   21.533   5.1566   32.801   7.5840   44.351   5.8134   53.639   7.0695 -9.288040 9.152818 
1 1 1   28   12   22 o   58.913   5.6559   39.967   4.7905   39.065   5.2704   44.251   11.491   60.698   4.3415   57.129   10.446 3.568127 11.31182 
1 1 1   28   12   23 o   28.018   6.4808   11.425   4.4349   13.239   4.8740   2.6960   10.692   32.892   7.5626   23.144   10.527 9.748699 12.96153 
1 1 1   28   12   24 o   22.930   10.548   0.0000   0.0000  ?   ?    3.2146   11.178  ?   ?    22.930   10.548      ?      ? 
1 1 1   28   12   25 o   22.537   7.0134   5.5000   6.6393   10.270   8.2555  -3.2344   11.171   25.419   10.335   19.655   9.4840 5.763617 14.02673 
1 1 1   28   13    0 o  194.561   5.0035  383.779   19.343  429.654   28.654  345.373   26.218  205.254   6.9980  183.867   7.1531 0.000000 0.000000 
1 1 1   28   13    1 o  128.329   2.4019  166.917   6.1288  152.064   8.8730  180.469   8.4756  122.773   3.6136  133.886   3.1652 -11.11253 4.803810 
1 1 1   28   13    2 o   95.161   2.5349   91.659   4.8079   84.644   6.8874   98.327   6.7147   91.555   3.7613   98.766   3.3993 -7.210899 5.069796 
1 1 1   28   13    3 o   47.454   6.0540   29.068   4.6338   15.095   8.9497   34.186   5.4164   36.888   11.172   58.021   4.6676 -21.13245 12.10807 
1 1 1   28   13    4 o   81.487   3.0257   67.181   4.9249   62.620   6.8318   72.116   7.1059   78.595   4.3462   84.378   4.2107 -5.783707 6.051443 
1 1 1   28   13    5 o   83.708   2.9843   71.007   4.9943   72.280   7.0136   69.697   7.1135   84.487   4.1507   82.928   4.2889 1.558716 5.968520 
1 1 1   28   13    6 o   94.111   2.8247   89.570   5.3017   89.976   7.8039   89.223   7.2249   94.269   4.1391   93.953   3.8449 0.3160324 5.649425 
1 1 1   28   13    7 o   82.332   3.0749   67.344   4.7033   72.487   8.5163   65.088   5.6416   84.351   5.0481   80.313   3.5123 4.038528 6.149774 
1 1 1   28   13    8 o   98.100   2.4747   96.687   4.8031  100.215   7.4094   94.130   6.3079   99.576   3.7205   96.623   3.2642 2.952637 4.949405 
1 1 1   28   13    9 o   70.701   2.7477   50.631   3.8700   50.604   5.2465   50.662   5.7316   70.721   3.7093   70.681   4.0546 0.3966522E-01 5.495303 
1 1 1   28   13   10 o   75.551   2.8078   58.012   4.2306   57.023   6.1894   58.878   5.7960   74.899   4.1318   76.202   3.8030 -1.302826 5.615606 
1 1 1   28   13   11 o   36.714   5.0117   14.602   3.5434   14.102   5.0402   15.090   4.9825   36.021   7.2508   37.406   6.9205 -1.384228 10.02332 
1 1 1   28   13   12 f   20.750   5.6120   3.3430   3.2446   2.3586   4.3491   4.5785   4.8723   19.100   7.6037   22.401   8.2561 -3.300812 11.22407 
1 1 1   28   13   13 o   39.487   4.3406   16.537   3.3206   13.983   4.6056   19.301   4.7920   35.890   6.6659   43.084   5.5613 -7.193867 8.681117 
1 1 1   28   13   14 o   66.243   2.8143   44.575   3.6650   43.105   4.7317   46.781   5.7945   65.013   3.6390   67.473   4.2939 -2.459198 5.628550 
1 1 1   28   13   15 o   53.170   3.3388   28.399   3.4919   24.423   4.4728   34.605   5.5879   48.595   4.6021   57.744   4.8385 -9.149010 6.677639 
1 1 1   28   13   16 f   45.175   3.9759   21.489   3.5851   19.899   4.9049   23.312   5.2531   43.375   5.6541   46.976   5.5913 -3.601021 7.951820 
1 1 1   28   13   17 o   27.461   6.7025   8.5461   4.2713   9.1459   7.6004   8.2693   5.1638   28.196   10.319   26.725   8.5560 1.471302 13.40501 
1 1 1   28   13   18 o   31.189   5.7727   11.787   3.6320   12.789   4.6576   10.231   5.8015   33.370   7.1844   29.009   9.0379 4.361029 11.54548 
1 1 1   28   13   19 o   41.744   4.5223   19.794   3.5503   14.792   5.1328   24.383   4.9161   35.631   7.4448   47.858   5.1362 -12.22715 9.044621 
1 1 1   28   13   20 o   25.587   6.4110   7.7777   3.9616   7.8033   4.7923   7.7225   7.0406   25.487   8.2507   25.687   9.8148 -0.1999855 12.82208 
1 1 1   28   13   21 o   26.845   6.4785   8.9085   3.9335   8.3451   4.6789   10.267   7.2640   25.948   8.1229   27.743   10.095 -1.794149 12.95707 
1 1 1   28   13   22 o   38.574   6.4129   23.309   4.6118   25.950   5.0994   11.446   10.807   48.830   5.2217   28.319   11.715 20.51093 12.82575 
1 1 1   28   13   23 o   28.843   7.3812   9.9423   4.3610   8.2531   4.7609   18.749   10.871   25.208   8.2259   32.478   12.258 -7.270153 14.76232 
1 1 1   28   13   24 o   29.524   7.7043   9.6405   6.4311   0.5370   7.8718   27.913   11.152   19.496   8.9191   39.553   12.565 -20.05724 15.40854 
1 1 1   28   14    0 o  112.513   4.2760  119.353   8.9096  103.977   10.551  157.563   16.632  101.062   5.2501  123.964   6.7507 0.000000 0.000000 
1 1 1   28   14    1 o   66.236   3.8118   44.794   5.0447   42.199   7.0715   47.483   7.1987   64.254   5.5028   68.218   5.2763 -3.964058 7.623665 
1 1 1   28   14    2 o   70.662   4.8705   56.939   6.1427   75.491   8.1124   32.009   9.4043   86.192   4.7060   55.132   8.5289 31.05979 9.741030 
1 1 1   28   14    3 o  133.820   2.9977  181.012   8.0124  194.132   11.624  169.137   11.059  138.445   4.1982  129.194   4.2801 9.251770 5.995336 
1 1 1   28   14    4 o   54.508   3.7575   30.419   4.0471   30.988   5.3578   29.665   6.1760   55.194   4.8536   53.822   5.7375 1.371761 7.515049 
1 1 1   28   14    5 o  144.058   2.4563  209.724   7.0351  212.701   9.4873  206.088   10.486  145.269   3.2654  142.846   3.6703 2.423737 4.912624 
1 1 1   28   14    6 o   40.009   4.7519   16.708   3.7215   18.007   5.4812   15.597   5.0689   41.748   6.5647   38.270   6.8722 3.478031 9.503829 
1 1 1   28   14    7 f   77.499   3.1143   60.426   4.5705   62.909   7.9125   59.182   5.5991   78.492   5.0403   76.506   3.6593 1.986458 6.228567 
1 1 1   28   14    8 o   39.592   5.5131   16.109   4.0550   20.626   6.9812   13.809   4.9816   43.442   8.3322   35.743   7.2215 7.699760 11.02611 
1 1 1   28   14    9 o   48.517   3.6415   24.126   3.5048   20.240   4.8383   28.417   5.0840   44.335   5.4565   52.699   4.8236 -8.363708 7.282906 
1 1 1   28   14   10 o   57.242   3.2266   33.327   3.6849   30.625   5.0219   36.479   5.4236   54.734   4.5876   59.750   4.5386 -5.016468 6.453268 
1 1 1   28   14   11 o   20.836   5.6826   3.2860   3.3529   2.2735   4.5228   4.5213   4.9957   19.238   7.7184   22.435   8.3424 -3.197599 11.36528 
1 1 1   28   14   12 o   58.608   3.3716   35.302   3.8804   35.727   6.1044   35.014   5.0266   58.744   5.1957   58.471   4.2984 0.2735825 6.743283 
1 1 1   28   14   13 o   43.425   4.2745   19.424   3.6405   22.280   5.8798   17.649   4.6360   45.809   6.4177   41.041   5.6479 4.767952 8.549040 
1 1 1   28   14   14 f   51.133   3.7047   25.336   3.6427   18.447   4.5356   37.855   6.1141   41.975   5.4027   60.291   5.0705 -18.31557 7.409379 
1 1 1   28   14   15 o   62.485   3.1179   40.358   3.8930   38.077   5.4321   42.766   5.5821   60.638   4.4791   64.331   4.3386 -3.693016 6.235829 
1 1 1   28   14   16 o   30.454   5.6319   10.767   3.5292   8.1869   4.9306   13.478   5.0539   26.611   8.3402   34.297   7.5707 -7.685574 11.26380 
1 1 1   28   14   17 o   24.980   5.5650   6.5087   3.0968   4.3209   3.8955   10.266   5.1049   20.564   7.4013   29.395   8.3125 -8.830914 11.12999 
1 1 1   28   14   18 o   40.469   4.9903   18.762   3.8797   15.030   5.5405   22.352   5.4344   35.587   7.9821   45.351   5.9915 -9.763374 9.980604 
1 1 1   28   14   19 o   26.807   6.1269   8.5572   3.7180   7.2579   4.8845   10.347   5.7330   24.791   8.3320   28.823   8.9852 -4.032269 12.25382 
1 1 1   28   14   20 o   57.042   6.4577   0.0000   0.0000  ?   ?    36.514   7.3672  ?   ?    57.042   6.4577      ?      ? 
1 1 1   28   14   21 o   34.830   5.6919   17.179   4.1156   21.583   5.0231   8.1823   7.1787   44.209   5.6811   25.451   9.8650 18.75809 11.38388 
1 1 1   28   14   22 o   43.155   6.8170   23.358   4.6343   22.384   5.1043   27.932   11.056   44.862   5.6889   41.448   12.391 3.413761 13.63409 
1 1 1   28   14   23 f   20.473   6.4044   2.8676   4.2657   2.8673   4.6816   2.8693   10.353   18.539   7.6922   22.407   10.242 -3.868698 12.80880 
1 1 1   28   14   24 o   23.231   7.2542   6.1732   6.3900   2.4216   8.0188   12.700   10.577   20.033   9.1129   26.429   11.289 -6.396040 14.50834 
1 1 1   28   15    0 o   42.366   7.6008   21.250   5.2087   20.723   6.2687   22.427   9.3611   43.142   8.0623   41.589   12.887 0.000000 0.000000 
1 1 1   28   15    1 o   45.224   4.1896   20.860   3.7626   17.652   5.1236   24.615   5.5436   41.422   6.1845   49.027   5.6537 -7.604420 8.379287 
1 1 1   28   15    2 o   72.218   3.0096   53.192   4.3074   55.689   5.8024   50.126   6.4286   74.194   3.9103   70.242   4.5761 3.952568 6.019214 
1 1 1   28   15    3 o   83.061   3.4298   73.404   5.1352   78.318   6.1903   62.562   9.1957   88.075   3.5142   78.048   5.8911 10.02670 6.859620 
1 1 1   28   15    4 o   49.014   3.7930   24.586   3.7179   24.794   5.2442   24.375   5.2718   49.231   5.3261   48.797   5.4018 0.4339981 7.585954 
1 1 1   28   15    5 o   48.984   3.7955   24.815   3.6595   19.834   5.1673   29.828   5.1832   43.885   5.8874   54.083   4.7919 -10.19828 7.590998 
1 1 1   28   15    6 o  123.552   2.2471  154.089   5.5514  150.018   7.8337  158.195   7.8681  121.900   3.2132  125.204   3.1421 -3.304321 4.494137 
1 1 1   28   15    7 o   85.205   2.3582   73.194   4.0098   70.496   5.4582   76.357   5.9102   83.522   3.2675   86.887   3.4011 -3.364655 4.716392 
1 1 1   28   15    8 o   50.412   4.2595   25.623   4.1399   29.190   7.0095   23.712   5.1304   52.835   6.6334   47.989   5.3453 4.845860 8.519045 
1 1 1   28   15    9 o   32.524   5.6354   11.752   3.6360   11.234   5.3121   12.209   4.9874   31.758   8.2795   33.290   7.6473 -1.532187 11.27079 
1 1 1   28   15   10 f   67.306   2.7913   46.176   3.7401   40.659   5.2269   51.965   5.3540   63.121   4.1403   71.490   3.7446 -8.368706 5.582509 
1 1 1   28   15   11 o   28.290   5.3678   8.6961   3.3047   4.5762   4.5671   13.224   4.7878   21.949   8.0026   34.631   7.1562 -12.68247 10.73558 
1 1 1   28   15   12 o   28.726   6.0477   9.7266   3.7841   6.7392   6.4692   11.280   4.6656   25.760   9.5102   31.693   7.4734 -5.933224 12.09532 
1 1 1   28   15   13 o   33.705   5.6454   12.941   3.7634   14.982   5.4076   11.024   5.2407   36.453   7.6602   30.956   8.2947 5.496145 11.29079 
1 1 1   28   15   14 o   71.406   3.1060   52.597   4.3797   51.869   5.7413   53.609   6.7736   70.998   4.0433   71.815   4.7160 -0.8169861 6.212027 
1 1 1   28   15   15 o   33.340   5.3765   12.688   3.5310   9.9294   4.8450   15.812   5.1567   29.198   8.0442   37.483   7.1356 -8.285208 10.75302 
1 1 1   28   15   16 o   79.852   2.7756   65.520   4.4220   60.921   6.0114   70.942   6.5279   76.821   3.9126   82.882   3.9380 -6.060852 5.551290 
1 1 1   28   15   17 o   57.639   3.3107   34.438   3.7873   30.266   5.0079   40.012   5.7888   53.631   4.6688   61.647   4.6951 -8.016068 6.621348 
1 1 1   28   15   18 o   25.325   6.2886   5.4715   4.0992   1.1731   5.0537   13.740   7.0089   18.089   7.7676   32.562   9.8919 -14.47302 12.57717 
1 1 1   28   15   19 o   45.882   4.9364   23.917   4.2108   23.449   5.2345   24.777   7.0882   46.383   5.6426   45.381   8.1014 1.002373 9.872771 
1 1 1   28   15   20 f   23.568   6.7509   5.6321   4.1859   5.1946   4.6473   7.5137   9.6367   21.550   8.0397   25.587   10.847 -4.036535 13.50180 
1 1 1   28   15   21 o   25.344   6.4346   7.7815   3.9504   6.7830   4.7944   9.8925   6.9713   23.569   8.2376   27.120   9.8872 -3.550848 12.86917 
1 1 1   28   15   22 o   33.552   6.8367   16.065   4.3641   16.056   4.8126   16.108   10.353   36.576   6.8325   30.527   11.844 6.048954 13.67345 
1 1 1   28   15   23 o   23.206   6.4764   7.1780   4.2909   8.2113   4.6997   2.0015   10.519   24.813   8.1729   21.598   10.049 3.215372 12.95289 
1 1 1   28   16    0 o   41.795   7.2760   19.238   4.9829   16.016   5.9776   26.575   9.0204   36.300   9.5515   47.289   10.979 0.000000 0.000000 
1 1 1   28   16    1 o   55.084   3.3010   31.000   3.6285   33.039   5.0997   28.910   5.1638   56.965   4.4762   53.204   4.8528 3.761543 6.601998 
1 1 1   28   16    2 o   69.747   2.9345   49.265   4.0789   47.670   5.5058   51.205   6.0727   68.535   4.0168   70.960   4.2790 -2.425499 5.868932 
1 1 1   28   16    3 o   36.341   4.9953   14.096   3.5438   17.625   5.1232   10.860   4.9072   41.232   6.2127   31.451   7.8239 9.780294 9.990516 
1 1 1   28   16    4 o   19.322   5.5946   1.7012   3.4637   0.6299   4.8855   2.7838   4.9114   18.210   7.7219   20.435   8.0976 -2.224586 11.18922 
1 1 1   28   16    5 f   77.963   2.7329   62.133   4.2277   57.125   6.2147   66.447   5.7680   74.930   4.1470   80.996   3.5607 -6.066093 5.465877 
1 1 1   28   16    6 o   57.890   3.3974   34.277   3.9226   33.728   5.3344   34.924   5.7882   57.431   4.6442   58.349   4.9599 -0.9189529 6.794841 
1 1 1   28   16    7 o   58.800   3.1238   35.301   3.6728   36.375   5.2381   34.263   5.1511   59.687   4.3880   57.912   4.4474 1.775295 6.247649 
1 1 1   28   16    8 o   41.493   5.1499   17.886   4.0002   20.846   6.8708   16.368   4.9201   43.411   8.2125   39.576   6.2161 3.835506 10.29971 
1 1 1   28   16    9 o   50.346   3.5772   26.320   3.5594   21.654   5.0007   31.112   5.0674   45.660   5.4760   55.031   4.6041 -9.371216 7.154327 
1 1 1   28   16   10 o   30.111   5.4907   10.216   3.3360   10.960   4.7115   9.4680   4.7240   31.247   7.6013   28.976   7.9255 2.270884 10.98150 
1 1 1   28   16   11 o   25.852   5.5932   7.4690   3.1556   7.6470   4.3055   7.2624   4.6384   26.135   7.7140   25.569   8.1012 0.5661793 11.18636 
1 1 1   28   16   12 o   34.539   5.0695   13.971   3.3719   17.021   4.3778   9.5226   5.2871   40.293   5.4325   28.784   8.5609 11.50836 10.13903 
1 1 1   28   16   13 o   17.124   5.2352   0.1670   3.2390  -0.6699   4.1964   1.4004   5.0945   15.487   6.8523   18.761   7.9169 -3.274407 10.47050 
1 1 1   28   16   14 o   24.380   6.4754   6.2802   4.0545   7.4324   4.5402   1.7425   9.0100   25.505   8.0051   23.255   10.181 2.250618 12.95084 
1 1 1   28   16   15 o   46.471   4.2278   23.354   3.8780   19.224   5.4638   27.546   5.5052   42.007   6.5033   50.935   5.4041 -8.928104 8.455662 
1 1 1   28   16   16 o   19.834   5.8001   2.4463   3.5785   1.6284   4.3968   4.0512   6.1591   17.711   7.4082   21.957   8.9266 -4.245186 11.60027 
1 1 1   28   16   17 o   17.715   5.5098  -1.1850   3.8795  -4.6561   5.1026   3.5698   5.9721   14.166   6.7096   21.265   8.7415 -7.098544 11.01966 
1 1 1   28   16   18 o   44.165   6.3810   26.873   4.5577   19.165   9.7390   29.035   5.1572   36.180   11.765   52.150   4.9446 -15.97050 12.76200 
1 1 1   28   16   19 o   26.763   6.9964   9.3626   5.2439   4.9226   8.1595   12.487   6.8446   23.262   9.9256   30.263   9.8632 -7.000546 13.99283 
1 1 1   28   16   20 o   26.530   6.9936   7.8453   5.2099   15.353   8.1659   2.6912   6.7657   32.450   10.773   20.609   8.9208 11.84089 13.98724 
1 1 1   28   16   21 o   21.239   6.3268   4.4861   4.2724   5.4444   4.7664   0.5688   9.6367   21.487   8.1148   20.990   9.7090 0.4973392 12.65369 
1 1 1   28   16   22 o   22.094   6.6677   4.6666   4.2436   4.1575   4.6595   7.1428   10.276   19.816   7.8762   24.372   10.761 -4.556135 13.33548 
1 1 1   28   17    0 o   73.824   3.9046   55.770   5.4688   54.561   6.8082   57.969   9.1816   73.005   4.7028   74.643   6.2344 0.000000 0.000000 
1 1 1   28   17    1 o   41.925   4.2971   18.054   3.5819   20.218   5.4348   16.391   4.7627   44.100   6.1619   39.749   5.9909 4.350990 8.594160 
1 1 1   28   17    2 o   43.332   4.1108   19.131   3.5337   22.312   5.4170   16.774   4.6622   46.412   5.8358   40.252   5.7913 6.159702 8.221649 
1 1 1   28   17    3 o   42.240   4.3369   18.571   3.6429   18.680   4.9098   18.437   5.4336   42.470   5.7803   42.010   6.4669 0.4592628 8.673732 
1 1 1   28   17    4 o   57.796   3.1823   34.184   3.6736   35.767   5.1595   32.556   5.2319   59.193   4.3582   56.398   4.6384 2.795109 6.364604 
1 1 1   28   17    5 o   79.199   2.5020   63.612   3.9630   64.209   5.6312   63.026   5.5782   79.567   3.5387   78.831   3.5381 0.7362366 5.004029 
1 1 1   28   17    6 o   92.231   2.3284   86.189   4.2933   85.551   6.1465   86.797   5.9995   91.879   3.3449   92.583   3.2401 -0.7042236 4.656870 
1 1 1   28   17    7 o   19.046   5.4529   2.0874   3.2378   2.8589   4.5567   1.3007   4.6015   19.853   7.8209   18.239   7.6006 1.613365 10.90578 
1 1 1   28   17    8 o   51.271   4.1138   27.888   4.0252   26.311   6.6577   28.797   5.0534   49.733   6.6934   52.809   4.7846 -3.076073 8.227671 
1 1 1   28   17    9 o   45.887   3.7931   21.932   3.4665   19.327   4.7874   24.802   5.0259   42.953   5.5729   48.821   5.1473 -5.868050 7.586269 
1 1 1   28   17   10 o   51.182   3.6703   27.673   3.6841   29.557   4.8745   25.163   5.6261   53.483   4.5571   48.881   5.7549 4.601715 7.340693 
1 1 1   28   17   11 o   31.013   6.4358   11.193   3.8511   11.384   4.3501   10.500   8.2810   31.900   7.0086   30.125   10.796 1.775255 12.87168 
1 1 1   28   17   12 o   33.273   5.3184   13.270   3.4100   15.135   4.2120   9.7232   5.8092   37.815   5.5692   28.732   9.0623 9.083452 10.63683 
1 1 1   28   17   13 o   26.041   5.7371   7.6279   3.3199   6.1688   4.4493   9.4605   4.9865   23.635   7.9522   28.446   8.2716 -4.811241 11.47421 
1 1 1   28   17   14 o   21.608   5.9282   4.3312   3.5955   4.4667   4.5571   4.1078   5.8519   21.263   7.9555   21.952   8.7912 -0.6890373 11.85645 
1 1 1   28   17   15 o   36.881   5.0301   15.530   3.5679   14.247   4.8661   17.021   5.2468   35.172   7.1662   38.591   7.0607 -3.419392 10.06019 
1 1 1   28   17   16 o   39.969   5.1288   17.681   3.9514   23.948   6.1778   13.342   5.1403   46.426   6.6534   33.512   7.8071 12.91386 10.25763 
1 1 1   28   17   17 o   22.955   5.4918   5.1684   3.6695  -2.0201   5.5761   10.660   4.8736   16.345   7.4898   29.566   8.0337 -13.22070 10.98353 
1 1 1   28   17   18 o   23.424   5.8924   6.3989   3.9749   9.9718   4.9187  -0.3266   6.7485   28.191   8.2209   18.656   8.4437 9.535559 11.78477 
1 1 1   28   17   19 o   38.584   5.5412   17.111   4.0133   13.745   4.9837   23.322   6.7691   33.584   7.5966   43.583   8.0692 -9.998463 11.08241 
1 1 1   28   17   20 o   20.048   5.5333   3.2254   3.8720   7.7636   4.7190  -6.1256   6.7738   24.631   8.1897   15.465   7.4431 9.166174 11.06666 
1 1 1   28   17   21 o   26.523   5.7874   9.8007   3.8142   13.009   4.7386   3.8963   6.4279   32.281   7.4800   20.765   8.8332 11.51564 11.57477 
1 1 1   28   18    0 o   58.033   4.8463   35.375   5.1641   35.150   6.2742   35.850   9.0929   58.019   5.4987   58.048   7.9818 0.000000 0.000000 
1 1 1   28   18    1 o   86.266   2.4142   75.352   4.1616   79.820   6.0052   71.224   5.7724   88.733   3.3838   83.799   3.4442 4.934105 4.828369 
1 1 1   28   18    2 o   71.529   2.7486   52.027   3.9216   51.006   5.3323   53.230   5.7874   70.806   3.7655   72.252   4.0050 -1.446350 5.497153 
1 1 1   28   18    3 o   50.400   3.8894   26.679   3.8174   27.921   4.9474   24.851   6.0013   52.104   4.7476   48.697   6.1619 3.406681 7.778749 
1 1 1   28   18    4 o   51.043   3.5511   27.027   3.6039   28.133   4.9075   25.732   5.3095   52.286   4.6930   49.801   5.3307 2.484390 7.102135 
1 1 1   28   18    5 o   27.106   5.6314   8.2000   3.2603   7.5623   4.6136   8.8360   4.6079   26.140   8.0427   28.072   7.8844 -1.931561 11.26272 
1 1 1   28   18    6 o   25.970   5.4399   7.0739   3.2580   3.3402   4.4655   11.323   4.7640   20.198   7.7905   31.743   7.5946 -11.54546 10.87978 
1 1 1   28   18    7 o   54.927   3.4351   31.376   3.6951   31.821   4.7901   30.722   5.8067   55.617   4.3063   54.237   5.3530 1.380322 6.870151 
1 1 1   28   18    8 o   34.234   4.5763   12.877   2.9811   13.534   3.8397   11.878   4.7299   35.977   5.3363   32.492   7.4360 3.485397 9.152637 
1 1 1   28   18    9 o   42.267   3.8328   17.987   3.1308   16.001   3.8754   21.718   5.3122   39.211   4.9417   45.324   5.8603 -6.112309 7.665698 
1 1 1   28   18   10 o   16.856   5.1285   0.2189   3.1952   1.8758   4.2578  -1.9171   4.8343   18.065   7.3960   15.647   7.1066 2.417832 10.25695 
1 1 1   28   18   11 o   20.943   5.4255   4.1275   3.1159   6.2343   4.2057   1.5639   4.6393   23.672   7.7315   18.215   7.6137 5.457354 10.85097 
1 1 1   28   18   12 o   25.672   6.2080   6.8556   3.6796   5.2659   4.5044   10.044   6.3792   22.373   7.9681   28.971   9.5220 -6.597939 12.41604 
1 1 1   28   18   13 o   25.946   5.7911   7.9193   3.3887   8.8784   4.6333   6.8162   4.9691   27.432   7.9722   24.460   8.4018 2.971943 11.58219 
1 1 1   28   18   14 o   39.050   4.2767   16.627   3.3326   15.681   4.7584   17.538   4.6688   37.828   6.2895   40.271   5.7968 -2.442947 8.553384 
1 1 1   28   18   15 f   37.684   5.1173   16.428   3.7191   16.318   5.2407   16.540   5.2788   37.555   7.2356   37.813   7.2383 -0.2578735 10.23456 
1 1 1   28   18   16 o   44.435   4.3053   21.981   3.7715   25.101   5.2369   18.618   5.4361   48.166   5.4362   40.705   6.6775 7.461658 8.610585 
1 1 1   28   18   17 o   20.401   5.5772   2.5331   3.3448  -0.7679   4.1647   8.5318   5.6142   14.867   6.6862   25.934   8.9284 -11.06698 11.15445 
1 1 1   28   18   18 o   40.639   6.4197   17.315   4.4977   13.096   5.1010   32.056   9.5344   32.498   7.9114   48.781   10.112 -16.28247 12.83947 
1 1 1   28   18   19 o   24.032   6.0328   7.5529   3.8359   9.3425   4.5747   3.3149   7.0398   27.097   7.9367   20.966   9.0879 6.130703 12.06569 
1 1 1   28   18   20 o   20.809   6.0473   3.6536   3.7701   1.9064   4.5231   7.6307   6.8241   17.426   7.4113   24.191   9.5579 -6.764219 12.09466 
1 1 1   28   18   21 o   33.732   6.2009   15.961   4.0343   15.992   4.7987   15.889   7.4501   35.944   6.9224   31.521   10.290 4.422964 12.40188 
1 1 1   28   19    0 o   24.243   8.2290   6.9710   4.5531   3.3399   5.3826   16.104   8.5366   16.063   9.6151   32.424   13.357 0.000000 0.000000 
1 1 1   28   19    1 o   25.891   5.5824   7.3665   3.2548   5.0356   4.6166   9.6702   4.5896   22.500   8.0613   29.282   7.7246 -6.781343 11.16486 
1 1 1   28   19    2 o   28.923   5.5843   9.4613   3.3288   8.6125   4.6947   10.320   4.7207   27.633   8.0230   30.214   7.7697 -2.580408 11.16856 
1 1 1   28   19    3 o   60.261   3.1207   37.101   3.7185   35.504   4.8621   39.353   5.7715   58.818   4.1332   61.703   4.6768 -2.885326 6.241433 
1 1 1   28   19    4 o   39.070   5.1102   16.816   3.7153   16.976   4.6212   16.523   6.2475   40.173   5.7517   37.967   8.4484 2.206005 10.22040 
1 1 1   28   19    5 o   67.791   2.6927   47.174   3.6375   50.834   5.0882   43.349   5.2020   70.569   3.6052   65.014   4.0007 5.554985 5.385431 
1 1 1   28   19    6 o   42.161   4.2435   18.524   3.4325   14.316   4.5077   24.332   5.2956   36.169   6.4646   48.153   5.4987 -11.98404 8.486903 
1 1 1   28   19    7 o   24.750   5.5949   6.8245   3.2845   9.0085   4.3555   3.9449   5.0013   28.163   7.5689   21.336   8.2415 6.826788 11.18974 
1 1 1   28   19    8 o   73.100   2.5805   54.916   3.7421   56.323   5.0247   53.165   5.6073   74.277   3.3824   71.924   3.8981 2.353302 5.160964 
1 1 1   28   19    9 o   17.744   5.4753  -0.0052   3.7286  -3.0566   6.0416   1.8721   4.7387   16.820   7.7446   18.667   7.7418 -1.847115 10.95057 
1 1 1   28   19   10 o   32.734   5.0065   12.568   3.2346   15.588   4.2866   8.5740   4.9292   38.318   5.5935   27.150   8.3050 11.16739 10.01303 
1 1 1   28   19   11 o   27.336   5.4841   8.3806   3.3358   4.5767   4.5520   12.793   4.9024   21.414   7.9632   33.258   7.5423 -11.84374 10.96811 
1 1 1   28   19   12 o   18.825   5.4475   2.3597   3.2871   3.3570   4.5489   1.2699   4.7553   19.785   7.8079   17.865   7.5985 1.919973 10.89498 
1 1 1   28   19   13 o   34.755   5.0987   13.943   3.4231   13.281   4.6973   14.693   4.9988   33.886   7.1532   35.625   7.2675 -1.738892 10.19730 
1 1 1   28   19   14 o   33.165   5.2923   12.789   3.4434   16.157   5.1347   10.037   4.6420   37.403   7.1205   28.928   7.8315 8.474125 10.58462 
1 1 1   28   19   15 o   20.706   5.7329   4.1376   3.4680   4.8661   4.8985   3.4056   4.9104   21.518   8.1970   19.893   8.0170 1.625324 11.46572 
1 1 1   28   19   16 o   26.630   5.9058   8.9328   3.4940   8.8211   4.8571   9.0525   5.0298   26.504   8.2720   26.756   8.4312 -0.2521286 11.81152 
1 1 1   28   19   17 o   17.980   5.6557  -0.3135   3.9622  -2.4402   4.9650   3.4163   6.5752   14.949   6.9354   21.011   8.9358 -6.062281 11.31146 
1 1 1   28   19   18 o   14.068   4.7168  -3.4109   3.4034  -1.6998   4.0118  -7.8043   6.4284   13.744   6.3210   14.391   7.0028 -0.6464891 9.433678 
1 1 1   28   19   19 o   32.953   6.4924   14.872   4.3783   14.522   5.6055   15.419   7.0117   33.271   8.4141   32.634   9.8898 0.6364594 12.98483 
1 1 1   28   19   20 o   20.235   5.9632   4.3782   3.9235   4.9695   4.7688   3.1395   6.9023   20.460   8.0178   20.010   8.8293 0.4499531 11.92645 
1 1 1   28   20    0 o   72.437   4.5007   55.739   6.2251   77.631   9.0100   35.743   8.6109   86.683   5.2367   58.190   7.3214 0.000000 0.000000 
1 1 1   28   20    1 o   23.308   5.7335   5.6723   3.3653   3.5601   5.0526   7.3563   4.5117   20.995   8.2467   25.620   7.9677 -4.624212 11.46705 
1 1 1   28   20    2 o   32.617   4.8663   12.161   3.2400   5.6867   4.6062   18.501   4.5583   23.239   8.0789   41.995   5.4272 -18.75571 9.732582 
1 1 1   28   20    3 o   43.400   3.8424   19.806   3.3245   17.999   4.6877   21.635   4.7156   41.312   5.6735   45.488   5.1833 -4.176445 7.684721 
1 1 1   28   20    4 o   48.235   3.2235   23.985   3.0971   25.509   4.6386   22.758   4.1603   49.565   4.6792   46.905   4.4348 2.660213 6.446938 
1 1 1   28   20    5 o   27.918   5.8354   8.9845   3.4476   8.9263   4.4791   9.0691   5.4005   27.895   7.7537   27.941   8.7228 -0.4617882E-01 11.67078 
1 1 1   28   20    6 o   28.303   5.3378   9.3963   3.2510   12.637   4.4123   5.5482   4.8083   33.609   6.8019   22.997   8.2282 10.61198 10.67561 
1 1 1   28   20    7 o   46.541   3.7041   22.502   3.4115   20.744   4.4518   25.003   5.3099   44.473   5.0051   48.610   5.4617 -4.137241 7.408245 
1 1 1   28   20    8 o   35.581   4.8805   14.257   3.3475   15.307   4.4184   12.842   5.1290   37.865   5.8344   33.297   7.8255 4.568089 9.761072 
1 1 1   28   20    9 o   45.828   5.4098   25.250   4.3124   20.079   7.5930   27.712   5.2394   40.423   9.5351   51.232   5.1134 -10.80916 10.81969 
1 1 1   28   20   10 o   31.128   5.3822   11.360   3.3698   8.6749   4.6964   14.209   4.8381   27.050   8.0732   35.206   7.1200 -8.155643 10.76439 
1 1 1   28   20   11 o   20.964   5.4621   4.0840   3.2077   6.9990   4.5209   1.1289   4.5520   24.512   8.0160   17.416   7.4218 7.095341 10.92424 
1 1 1   28   20   12 o   21.388   5.5972   4.1462   3.5024  -0.1535   5.1639   7.8092   4.7662   17.164   7.5969   25.612   8.2220 -8.448654 11.19439 
1 1 1   28   20   13 o   19.532   5.6324   2.9550   3.4795   2.1139   5.2155   3.6297   4.6710   19.042   8.0216   20.023   7.9088 -0.9812336 11.26472 
1 1 1   28   20   14 o   44.679   3.9621   21.840   3.5353   21.054   5.0648   22.588   4.9371   43.768   5.7859   45.590   5.4146 -1.822258 7.924297 
1 1 1   28   20   15 o   16.868   5.1889   0.6376   3.3124   2.1240   4.6536  -0.8887   4.7158   18.112   7.6010   15.623   7.0655 2.488834 10.37773 
1 1 1   28   20   16 f   18.147   5.4534   1.1955   3.7636   4.4745   4.6778  -4.8232   6.3375   20.638   7.9707   15.657   7.4449 4.980761 10.90687 
1 1 1   28   20   17 o   17.619   5.5255   0.8461   3.7590   0.9530   4.6939   0.6548   6.2766   16.845   7.3615   18.394   8.2421 -1.548632 11.05096 
1 1 1   28   20   18 o   21.318   5.8743   3.5628   3.3677   1.1681   3.9479   9.9608   6.4531   16.001   6.8680   26.636   9.5320 -10.63565 11.74859 
1 1 1   28   20   19 f   21.240   5.9777   5.3394   3.6309   4.9275   4.3897   6.2319   6.4611   20.279   7.7494   22.202   9.1038 -1.923233 11.95543 
1 1 1   28   21    0 o   12.653   6.0854  -1.9044   4.4483   0.3245   5.3545  -6.8697   7.9918   13.088   8.5659   12.218   8.6460 0.000000 0.000000 
1 1 1   28   21    1 o   15.945   4.9728  -0.5545   3.1113   0.4631   4.4395  -1.5367   4.3617   16.856   7.2603   15.034   6.7972 1.822211 9.945520 
1 1 1   28   21    2 o   36.112   4.6931   14.249   3.3095   12.461   4.5011   16.352   4.8829   33.244   6.9908   38.980   6.2634 -5.736050 9.386246 
1 1 1   28   21    3 o   34.719   4.8152   13.604   3.2385   15.430   4.3640   11.367   4.8313   38.080   5.7300   31.358   7.7403 6.722372 9.630416 
1 1 1   28   21    4 o   24.567   5.8438   6.7506   3.3980   6.9291   4.7953   6.5707   4.8157   24.810   8.2556   24.324   8.2732 0.4862919 11.68764 
1 1 1   28   21    5 o   22.904   5.7737   4.5499   3.5296   1.1246   4.6330   9.2874   5.4487   17.743   7.5216   28.064   8.7618 -10.32092 11.54744 
1 1 1   28   21    6 o   30.104   5.3462   10.688   3.2525   12.527   4.3937   8.4578   4.8378   33.322   6.8280   26.885   8.2284 6.436594 10.69245 
1 1 1   28   21    7 o   36.761   4.6832   15.060   3.3518   17.210   4.7800   12.980   4.7012   39.911   5.9884   33.611   7.2020 6.300022 9.366395 
1 1 1   28   21    8 o   44.821   3.7192   21.185   3.3039   25.519   4.9225   17.631   4.4570   49.076   5.0151   40.566   5.4936 8.510662 7.438499 
1 1 1   28   21    9 f   17.822   5.6636  -3.8480   3.7316   5.3602   7.4607  -6.9203   4.3094   24.015   9.8041   11.629   5.6731 12.38569 11.32714 
1 1 1   28   21   10 o   26.116   5.5440   8.0011   3.2897   4.9188   4.6652   11.049   4.6394   21.685   8.0621   30.548   7.6124 -8.863600 11.08805 
1 1 1   28   21   11 f   29.914   5.3404   9.9715   3.4872   17.521   5.3492   4.3920   4.5987   38.933   7.1358   20.896   7.9474 18.03699 10.68086 
1 1 1   28   21   12 o   17.485   5.3066   1.1718   3.3373   0.2972   4.9595   1.8956   4.5116   17.067   7.5117   17.904   7.4976 -0.8373013 10.61316 
1 1 1   28   21   13 o   18.591   5.4229   2.5649   3.2735   2.1264   4.5954   3.0167   4.6643   18.099   7.5722   19.083   7.7649 -0.9841881 10.84582 
1 1 1   28   21   14 o   18.555   5.4247   2.6010   3.2763   2.4750   4.6217   2.7283   4.6451   18.414   7.6417   18.697   7.7016 -0.2833271 10.84945 
1 1 1   28   21   15 o   20.623   6.1341   3.5799   3.9632   3.9839   4.5590   2.3302   8.0188   19.949   7.8343   21.296   9.4411 -1.346687 12.26827 
1 1 1   28   21   16 o   27.568   6.2276   9.1305   3.7899   6.1578   4.6386   15.100   6.5731   22.345   8.0731   32.790   9.4846 -10.44493 12.45520 
1 1 1   28   21   17 f   23.081   5.8511   6.7800   3.5913   8.7116   4.6678   3.9781   5.6219   25.848   8.1176   20.313   8.4290 5.534155 11.70229 
1 1 1   28   21   18 o   18.554   5.8027   2.4821   3.6285   3.0668   3.9449  -0.7303   9.2466   17.723   7.1678   19.385   9.1273 -1.661591 11.60539 
1 1 1   28   22    0 o   40.456   7.9883   26.396   5.1126   29.363   5.7501   15.194   11.171   52.473   5.5915   28.439   14.966 0.000000 0.000000 
1 1 1   28   22    1 o   32.796   5.2969   12.462   3.4319   9.5219   4.7685   15.620   4.9432   28.403   8.0346   37.190   6.9045 -8.786573 10.59375 
1 1 1   28   22    2 o   28.903   5.5594   9.8382   3.3137   10.954   4.6847   8.7211   4.6880   30.595   7.6649   27.211   8.0547 3.383472 11.11888 
1 1 1   28   22    3 o   25.763   5.6409   7.6169   3.3093   10.232   4.7591   5.1687   4.6049   29.406   7.9158   22.119   8.0385 7.286655 11.28177 
1 1 1   28   22    4 o   42.283   3.9536   18.787   3.3084   22.448   5.1302   16.181   4.3287   45.726   5.6097   38.840   5.5726 6.886597 7.907101 
1 1 1   28   22    5 o   31.883   6.5007   13.099   4.1503   13.895   4.7321   10.449   8.6391   34.808   7.0436   28.957   10.928 5.850931 13.00135 
1 1 1   28   22    6 o   22.356   6.6239   3.6881   4.9572   3.7004   7.4993   3.6785   6.6063   22.729   9.5990   21.982   9.1303 0.7469196 13.24775 
1 1 1   28   22    7 o   52.470   4.1566   30.002   4.0729   30.285   4.9803   29.429   7.0769   53.622   4.6439   51.318   6.8951 2.303764 8.313161 
1 1 1   28   22    8 o   21.916   6.1618   4.0292   3.9523   2.4068   4.9840   6.7782   6.4876   19.149   7.9405   24.683   9.4243 -5.533764 12.32354 
1 1 1   28   22    9 o   20.706   5.9566   2.6667   3.5707   1.0166   4.2198   6.8267   6.7004   16.726   7.1373   24.685   9.5384 -7.959244 11.91311 
1 1 1   28   22   10 o   25.317   6.3014   7.5520   3.8224   6.8450   4.7148   8.9077   6.5291   23.999   8.1860   26.635   9.5823 -2.635847 12.60287 
1 1 1   28   22   11 o   18.509   5.3586   1.0695   3.7067   5.9376   4.7500  -6.5116   5.9276   22.625   8.1699   14.394   6.9362 8.231077 10.71719 
1 1 1   28   22   12 o   20.558   5.6233   3.6936   3.7337   7.4761   4.7815  -2.2159   5.9766   24.570   8.2438   16.545   7.6503 8.025373 11.24662 
1 1 1   28   22   13 o   16.609   4.9690   0.3111   3.1171  -3.6814   4.5119   3.9564   4.3113   13.450   6.3453   19.767   7.6485 -6.317771 9.937976 
1 1 1   28   22   14 o   17.236   5.1772   0.7082   3.4203   4.3292   4.5190  -4.1478   5.2332   20.188   7.8266   14.284   6.7793 5.904161 10.35445 
1 1 1   28   22   15 o   20.797   7.9537   4.9616   4.6269   4.9616   4.6269  ?   ?    20.797   7.9537  ?   ?       ?      ? 
1 1 1   28   22   16 o   25.534   6.5429   9.3095   4.2219   10.252   4.6095   4.4027   10.519   28.103   7.8834   22.966   10.445 5.137014 13.08572 
1 1 1   28   23    0 o   13.972   6.7172  -0.4168   4.7133   1.3287   5.1533  -9.3489   11.657   13.550   8.6934   14.394   10.242 0.000000 0.000000 
1 1 1   28   23    1 o   53.540   3.3048   30.201   3.5330   32.480   5.0467   28.011   4.9476   55.599   4.5385   51.482   4.8052 4.116974 6.609636 
1 1 1   28   23    2 o   21.106   5.4921   4.2314   3.2146   7.0088   4.5624   1.4932   4.5301   24.495   8.0527   17.717   7.4703 6.778252 10.98412 
1 1 1   28   23    3 f   20.281   5.9137   1.6683   3.6614  -0.5254   4.3641   6.8827   6.7283   15.634   6.9437   24.928   9.5744 -9.293747 11.82730 
1 1 1   28   23    4 o   26.359   6.0109   8.7223   3.8679   11.112   4.7261   3.8748   6.7309   30.556   7.7251   22.162   9.2113 8.393181 12.02184 
1 1 1   28   23    5 o   45.007   3.6573   21.646   3.2788   21.702   4.8551   21.600   4.4457   44.927   5.4033   45.086   4.9302 -0.1589699 7.314541 
1 1 1   28   23    6 o   26.220   5.0757   7.9596   3.4183   14.222   4.5713   0.0167   5.1484   35.240   6.7269   17.200   7.6026 18.04034 10.15141 
1 1 1   28   23    7 o   29.100   5.4602   10.153   3.2969   7.5330   4.5568   13.032   4.7760   25.025   8.0400   33.174   7.3902 -8.148424 10.92046 
1 1 1   28   23    8 o   38.811   4.6371   17.178   3.4959   16.475   5.1576   17.775   4.7547   37.483   7.1367   40.140   5.9228 -2.656464 9.274267 
1 1 1   28   23    9 o   15.456   4.9532  -1.3001   3.3411  -3.0776   4.7818   0.3955   4.6702   14.299   6.6957   16.613   7.3009 -2.314316 9.906309 
1 1 1   28   23   10 o   33.711   6.1673   17.029   4.4164   7.4050   9.6239   19.597   4.9707   25.462   10.819   41.959   5.9232 -16.49689 12.33450 
1 1 1   28   23   11 o   22.836   5.0404   4.5619   3.0013   11.756   4.7219  -0.3147   3.8876   30.929   7.6629   14.743   6.5501 16.18591 10.08087 
1 1 1   28   23   12 o   22.952   5.8077   3.3421   3.7027  -1.6431   4.5394   13.252   6.4004   14.735   6.7544   31.168   9.4496 -16.43358 11.61536 
1 1 1   28   23   13 o   21.875   6.1146   5.6184   4.2566   8.0005   4.6422  -6.9573   10.666   24.864   8.1228   18.886   9.1418 5.977228 12.22914 
1 1 1   28   23   14 o   23.566   6.6418   6.9044   4.2991   7.4235   4.7301   4.4391   10.308   24.014   8.1993   23.118   10.451 0.8959007 13.28355 
1 1 1   28   23   15 o   25.542   8.1841   8.7846   4.7239   8.7846   4.7239  ?   ?    25.542   8.1841  ?   ?       ?      ? 
1 1 1   28   24    0 o   31.699   7.4191   17.797   4.8759   20.110   5.3481   6.4074   11.868   42.615   6.6466   20.782   13.266 0.000000 0.000000 
1 1 1   28   24    1 o   58.924   3.0050   36.342   3.5355   38.976   5.1693   34.027   4.8463   60.928   4.2421   56.919   4.2572 4.008495 6.009947 
1 1 1   28   24    2 o   28.287   6.3631   9.7142   3.7595   9.2458   4.3852   11.013   7.3029   27.689   7.6636   28.884   10.160 -1.194448 12.72612 
1 1 1   28   24    3 o   35.819   4.6158   14.204   3.1562   23.170   4.8627   7.6767   4.1488   46.346   5.2462   25.292   7.5960 21.05377 9.231551 
1 1 1   28   24    4 o   51.724   3.3474   28.496   3.4575   26.470   4.8278   30.628   4.9539   49.758   4.8513   53.689   4.6135 -3.931721 6.694749 
1 1 1   28   24    5 o   30.761   5.2194   11.291   3.2278   8.2078   4.4153   14.830   4.7304   25.885   7.8487   35.638   6.8824 -9.753035 10.43890 
1 1 1   28   24    6 o   47.078   3.9498   24.290   3.7063   23.821   5.0230   24.850   5.4913   46.736   5.3739   47.419   5.7901 -0.6832275 7.899608 
1 1 1   28   24    7 o   51.872   3.5046   29.428   3.5705   24.504   5.1932   33.842   4.9169   47.264   5.4938   56.480   4.3528 -9.216751 7.009204 
1 1 1   28   24    8 o   18.112   5.6626   0.8897   3.8935   1.5447   4.7304  -0.4863   6.8559   17.632   7.5414   18.592   8.4492 -0.9601879 11.32523 
1 1 1   28   24    9 o   22.823   6.1965   5.9945   3.8827   6.4570   4.6959   4.9951   6.9033   23.142   8.1464   22.504   9.3394 0.6379528 12.39304 
1 1 1   28   24   10 o   23.964   6.9827   6.6760   5.4906   3.4122   9.3809   8.3767   6.7716   22.608   10.105   25.319   9.6398 -2.711466 13.96533 
1 1 1   28   24   11 o   29.187   6.1727   11.433   3.7767   11.373   4.6034   11.558   6.6052   29.983   7.6505   28.392   9.6891 1.590942 12.34541 
1 1 1   28   24   12 o   20.646   6.4926   2.5927   4.1048   2.0661   4.4553   5.5492   10.558   17.509   7.3968   23.783   10.673 -6.274179 12.98518 
1 1 1   28   24   13 o   31.219   7.2824   12.706   4.2918   11.311   4.6682   20.322   10.909   29.555   7.7876   32.884   12.308 -3.329395 14.56478 
1 1 1   28   25    0 o   12.947   6.4259  -1.8553   4.2662  -1.5892   4.6596  -3.2350   10.609   10.664   7.2966   15.229   10.580 0.000000 0.000000 
1 1 1   28   25    1 o   25.392   5.4972   8.5055   3.9028   13.024   4.6070  -2.9774   7.3447   32.990   7.1824   17.793   8.3242 15.19764 10.99445 
1 1 1   28   25    2 o   14.923   4.7451  -1.2858   3.0626  -3.7054   4.3407   1.1127   4.3217   13.137   6.2063   16.709   7.1795 -3.572268 9.490136 
1 1 1   28   25    3 o   13.123   4.3932  -3.8208   3.0907  -3.7467   4.3904  -3.8937   4.3516   13.200   6.2386   13.046   6.1871 0.1540699 8.786399 
1 1 1   28   25    4 o   23.772   6.3341   6.1971   3.8311   4.9266   4.5838   9.1408   6.9775   21.152   7.9660   26.392   9.8501 -5.239902 12.66814 
1 1 1   28   25    5 o   22.363   6.0944   2.9529   3.9577  -1.2672   4.8124   11.772   6.9568   15.488   7.0491   29.238   9.9437 -13.75014 12.18879 
1 1 1   28   25    6 o   27.343   5.3382   9.5904   3.5941   14.918   4.7175   2.2202   5.5487   35.583   6.8741   19.103   8.1689 16.48068 10.67633 
1 1 1   28   25    7 o   15.645   5.1648  -2.4408   3.8604  -1.1040   4.7062  -5.1906   6.7496   15.357   6.9845   15.934   7.6104 -0.5774288 10.32968 
1 1 1   28   25    8 o   37.813   5.6950   17.506   3.9645   16.669   4.7607   19.400   7.1608   38.141   6.2408   37.486   9.5280 0.6559181 11.38991 
1 1 1   28   25    9 o   19.064   5.8626   0.1087   3.7504  -2.6492   4.3606   7.9461   7.3509   13.620   6.3806   24.508   9.8370 -10.88804 11.72514 
1 1 1   28   25   10 o   21.343   6.9847   0.9952   7.0690   1.9114   9.1827  -0.3376   11.075   21.283   9.7004   21.403   10.052 -0.1204643 13.96941 
1 1 1   28   25   11 f   31.260   6.8400   15.328   4.7908   16.383   5.4335   11.645   10.155   35.758   7.8131   26.762   11.229 8.996502 13.68005 
1 1 1   28   26    0 o   17.971   8.3417   2.7240   7.4223  -2.4114   10.487   7.8782   10.506   15.299   10.611   20.643   12.874 0.000000 0.000000 
1 1 1   28   26    1 o   21.388   5.8319   5.1909   3.6493   6.8656   4.2168   0.1952   7.2830   23.566   7.7416   19.210   8.7242 4.356182 11.66385 
1 1 1   28   26    2 f   20.642   6.1219   3.7007   4.0078   3.3465   4.8004   4.5157   7.2814   19.276   7.8660   22.008   9.3829 -2.732491 12.24388 
1 1 1   28   26    3 o   39.469   5.8050   18.448   4.1866   15.866   5.0304   24.267   7.5517   36.156   7.2119   42.782   9.0984 -6.626163 11.61001 
1 1 1   28   26    4 o   30.029   6.5010   11.589   3.9840   10.026   4.7367   15.367   7.3655   27.822   8.0527   32.237   10.208 -4.415323 13.00198 
1 1 1   28   26    5 o   25.010   6.4316   8.0725   3.8861   7.6434   4.5496   9.2300   7.4730   24.370   8.0414   25.649   10.040 -1.279186 12.86315 
1 1 1   28   26    6 o   17.889   5.6904  -0.9574   3.8869  -3.4376   4.6077   5.1625   7.2379   13.571   6.4056   22.207   9.4069 -8.635835 11.38078 
1 1 1   28   26    7 o   11.963   5.7294  -4.0416   3.8918  -4.0416   3.8918  ?   ?    11.963   5.7294  ?   ?       ?      ? 
1 1 1   28   26    8 o   25.807   6.7688   9.8553   4.7854   11.306   5.2979   3.4288   11.152   28.897   8.5646   22.718   10.484 6.178751 13.53753 
1 1 1   28   26    9 o   21.998   6.0761   5.8298   4.7505   10.065   5.3011 -11.4400   10.705   26.767   8.6790   17.230   8.5059 9.537643 12.15216 
1 1 1   28   27    0 f   25.031   14.119   0.0000   0.0000  ?   ?    13.985   10.653  ?   ?    25.031   14.119 0.000000 0.000000 
1 1 1   28   27    1 o   21.881   7.1804   1.2972   7.6157  -0.8780   10.666   3.5592   10.877   20.895   9.8282   22.866   10.471 -1.971165 14.36084 
1 1 1   28   27    2 o   22.273   7.1292   0.6283   7.3588 -10.0587   10.455   11.120   10.359   17.761   8.7015   26.785   11.295 -9.024443 14.25844 
1 1 1   28   27    3 o   22.739   6.9967   5.4706   6.0141   7.3090   7.4050   1.9082   10.308   23.771   9.7464   21.707   10.041 2.063917 13.99342 
1 1 1   28   27    4 o   21.331   9.9024   0.0000   0.0000  ?   ?    1.6313   10.142  ?   ?    21.331   9.9024      ?      ? 
1 1 1   28   27    5 o   22.907   10.391   0.0000   0.0000  ?   ?    5.5313   10.276  ?   ?    22.907   10.391      ?      ? 
1 1 1   28   27    6 o   20.925   9.8105   0.0000   0.0000  ?   ?    1.7719   10.385  ?   ?    20.925   9.8105      ?      ? 
1 1 1   29    0    0 -   18.351   8.7704  -4.0427   8.5720  -4.8228   10.762  -2.6889   14.177   16.436   11.196   20.266   13.503 0.000000 0.000000 
1 1 1   29    0    1 o  100.817   3.6282  103.051   7.2512  113.929   10.379   92.679   10.135  106.111   4.9131   95.522   5.3400 0.000000 0.000000 
1 1 1   29    0    2 o   52.092   6.2890   29.514   6.0329   29.162   8.4231   29.885   8.6448   51.788   8.8259   52.396   8.9615 0.000000 0.000000 
1 1 1   29    0    3 o  225.980   3.9401  513.781   17.749  537.436   26.108  493.455   24.202  230.778   5.6641  221.182   5.4786 0.000000 0.000000 
1 1 1   29    0    4 o   63.084   4.9686   41.603   6.1248   44.626   8.8837   38.864   8.4557   65.381   6.9320   60.788   7.1202 0.000000 0.000000 
1 1 1   29    0    5 o   67.282   4.8032   47.131   6.3366   49.670   8.9898   44.623   8.9331   69.210   6.6059   65.355   6.9747 0.000000 0.000000 
1 1 1   29    0    6 o  122.886   3.9405  154.406   9.2283  148.291   15.283  157.915   11.577  120.690   6.3691  125.082   4.6417 0.000000 0.000000 
1 1 1   29    0    7 o   40.831   8.4898   23.661   6.4085   13.633   10.922   28.926   7.9141   29.528   14.976   52.134   8.0025 0.000000 0.000000 
1 1 1   29    0    8 o   96.846   3.7060   95.124   7.0615   78.482   9.7164  113.755   10.280   87.703   5.5859  105.990   4.8718 0.000000 0.000000 
1 1 1   29    0    9 o   17.301   7.5033   1.3720   5.4061  -5.2116   8.1332   6.5832   7.2360   13.435   9.3267   21.167   11.756 0.000000 0.000000 
1 1 1   29    0   10 o   27.386   9.0268   11.357   5.4748   13.159   8.1152   9.8508   7.4170   29.569   13.104   25.203   12.418 0.000000 0.000000 
1 1 1   29    0   11 o   26.573   9.0229   10.930   5.5954   12.789   7.8054   8.9653   8.0252   29.154   12.852   23.991   12.668 0.000000 0.000000 
1 1 1   29    0   12 o   60.181   4.9450   38.345   5.7999   39.342   8.0047   37.242   8.4153   61.182   6.6811   59.180   7.2921 0.000000 0.000000 
1 1 1   29    0   13 f  107.939   4.6805  117.433   8.6984  115.064   10.028  124.631   17.483  106.490   4.7283  109.389   8.0790 0.000000 0.000000 
1 1 1   29    0   14 o   74.842   3.9526   58.006   5.8033   55.438   8.6410   60.116   7.8327   73.136   5.9853   76.548   5.1640 0.000000 0.000000 
1 1 1   29    0   15 o   31.500   7.6192   14.539   4.7637   8.8840   7.5962   18.205   6.1158   23.586   12.361   39.413   8.9114 0.000000 0.000000 
1 1 1   29    0   16 o   96.482   3.2931   95.266   6.2978   88.030   9.0451  102.075   8.7739   92.788   4.9030  100.176   4.3975 0.000000 0.000000 
1 1 1   29    0   17 o   63.541   5.6396   42.547   6.4247   41.061   7.6814   46.009   11.721   62.307   6.2797   64.776   9.3694 0.000000 0.000000 
1 1 1   29    0   18 o   40.097   7.7674   22.926   5.1139   16.140   9.4640   25.724   6.0776   31.443   14.151   48.752   6.4085 0.000000 0.000000 
1 1 1   29    0   19 o   99.811   4.2105  101.242   7.0644  108.964   14.720   98.931   8.0522  101.170   7.3529   98.453   4.1048 0.000000 0.000000 
1 1 1   29    0   20 o   93.616   4.3077   93.687   6.7993   88.310   13.557   95.495   7.8593   90.560   7.5877   96.672   4.0806 0.000000 0.000000 
1 1 1   29    0   21 o   27.331   8.4956   12.273   4.6870   10.442   11.095   12.671   5.1710   23.856   14.017   30.805   9.6026 0.000000 0.000000 
1 1 1   29    0   22 o   20.634   9.0242   6.4155   7.3695   2.8226   11.101   9.2466   9.8541   18.669   12.265   22.598   13.240 0.000000 0.000000 
1 1 1   29    0   23 o   46.574   14.426   32.159   11.734   32.159   11.734  ?   ?    46.574   14.426  ?   ?  0.000000 0.000000 
1 1 1   29    0   24 o   14.874   10.424  -4.9782   11.012  -4.9782   11.012  ?   ?    14.874   10.424  ?   ?  0.000000 0.000000 
1 1 1   29    0   25 o   14.545   10.327  -6.6184   11.657  -6.6184   11.657  ?   ?    14.545   10.327  ?   ?  0.000000 0.000000 
1 1 1   29    0   26 o   17.845   12.025   2.7829   11.926   2.7829   11.926  ?   ?    17.845   12.025  ?   ?  0.000000 0.000000 
1 1 1   29    1    0 o  196.070   3.6382  386.914   14.189  380.866   19.166  394.248   21.106  194.437   4.9357  197.704   5.3465 0.000000 0.000000 
1 1 1   29    1    1 o  160.692   2.3770  259.388   7.6371  266.559   10.960  252.618   10.648  162.849   3.3651  158.535   3.3582 4.313873 4.754085 
1 1 1   29    1    2 o  127.430   2.4997  161.970   6.3052  172.330   9.7545  154.534   8.2637  130.862   3.7270  123.999   3.3322 6.862885 4.999398 
1 1 1   29    1    3 o   65.282   3.5312   42.471   4.5746   48.544   7.0188   37.986   6.0317   69.269   5.0664   61.295   4.9203 7.973732 7.062363 
1 1 1   29    1    4 o   87.447   2.7471   77.034   4.8021   75.680   6.8625   78.333   6.7220   86.682   3.9584   88.212   3.8101 -1.529663 5.494182 
1 1 1   29    1    5 o   54.563   3.8203   29.758   4.0953   22.757   5.4781   38.627   6.1662   47.335   5.7865   61.791   4.9895 -14.45673 7.640645 
1 1 1   29    1    6 o  118.359   2.4869  140.822   5.8448  141.856   8.8226  140.013   7.8026  118.704   3.7162  118.013   3.3058 0.6910553 4.973795 
1 1 1   29    1    7 o   66.765   3.6738   45.190   4.8938   41.148   6.8431   49.422   7.0013   63.677   5.3733   69.852   5.0115 -6.175232 7.347617 
1 1 1   29    1    8 o   60.426   3.7365   36.937   4.4779   36.133   5.9326   38.001   6.8266   59.717   4.9673   61.136   5.5831 -1.418968 7.472962 
1 1 1   29    1    9 o   84.449   2.6478   71.913   4.4705   72.573   6.2550   71.225   6.3917   84.856   3.6857   84.043   3.8026 0.8128281 5.295685 
1 1 1   29    1   10 o   56.450   3.9756   31.782   4.3765   29.325   5.5182   35.948   7.1853   53.676   5.1404   59.225   6.0660 -5.549732 7.951113 
1 1 1   29    1   11 o   79.524   3.1531   65.103   4.7950   67.634   6.0327   60.762   7.9018   81.834   3.6859   77.214   5.1168 4.620636 6.306205 
1 1 1   29    1   12 o   73.162   3.3908   55.005   4.8570   57.642   6.3512   51.291   7.5380   75.435   4.2097   70.889   5.3168 4.545975 6.781568 
1 1 1   29    1   13 o   63.773   4.2901   41.892   5.4364   41.582   8.1429   42.141   7.3020   63.453   6.4165   64.093   5.6964 -0.6404381 8.580233 
1 1 1   29    1   14 o  103.639   2.3052  108.479   4.7779  107.021   6.7151  109.974   6.7996  102.933   3.2619  104.344   3.2583 -1.411392 4.610452 
1 1 1   29    1   15 o  106.133   2.2271  113.817   4.7275  113.502   6.6720  114.135   6.6993  105.986   3.1476  106.280   3.1517 -0.2937698 4.454298 
1 1 1   29    1   16 o   80.386   2.5428   65.444   4.0741   67.638   6.0555   63.630   5.5069   81.574   3.7117   79.199   3.4766 2.374603 5.085585 
1 1 1   29    1   17 f   97.170   2.5433   96.084   4.7805   96.641   7.8271   95.752   6.0374   97.167   4.0277   97.174   3.1065 -0.6835938E-02 5.086503 
1 1 1   29    1   18 o   56.623   3.1223   32.557   3.5079   28.175   4.6483   38.355   5.3466   52.252   4.4480   60.993   4.3829 -8.741283 6.244565 
1 1 1   29    1   19 o   41.035   4.2835   18.066   3.4939   16.207   5.0035   19.836   4.8811   38.790   6.4495   43.281   5.6389 -4.490913 8.566968 
1 1 1   29    1   20 o   33.279   5.3072   12.779   3.4703   15.348   4.9105   10.216   4.9049   37.005   6.8918   29.552   8.0727 7.453367 10.61438 
1 1 1   29    1   21 o   29.826   6.1938   11.484   3.9813   7.6853   7.4312   13.014   4.7151   26.116   10.055   33.536   7.2358 -7.420275 12.38768 
1 1 1   29    1   22 o   52.053   5.2843   31.046   5.4584   34.768   7.6916   27.270   7.7475   55.681   6.9069   48.426   7.9993 7.254578 10.56856 
1 1 1   29    1   23 o   26.810   7.4604   9.1867   6.0134   11.259   7.1205   4.0331   11.229   28.992   10.048   24.628   11.030 4.363285 14.92074 
1 1 1   29    1   24 o   36.941   8.7773   21.839   8.3548   33.028   12.169   11.862   11.491   45.293   12.842   28.588   11.968 16.70552 17.55468 
1 1 1   29    1   25 o   24.511   7.8608   5.6474   8.4148   8.8949   11.868   2.3647   11.932   25.971   11.503   23.052   10.717 2.919640 15.72168 
1 1 1   29    1   26 o   24.525   11.121   0.0000   0.0000  ?   ?    7.0533   11.760  ?   ?    24.525   11.121      ?      ? 
1 1 1   29    2    0 o  135.768   3.3206  183.942   8.8490  175.504   11.420  196.618   13.998  131.985   4.3367  139.552   5.0297 0.000000 0.000000 
1 1 1   29    2    1 o  126.149   2.5017  159.740   6.2635  157.654   8.3326  162.451   9.4971  125.245   3.3265  127.053   3.7375 -1.807808 5.003436 
1 1 1   29    2    2 o  123.037   2.5143  152.258   6.1384  152.292   8.1858  152.215   9.2786  123.097   3.3249  122.977   3.7725 0.1193695 5.028612 
1 1 1   29    2    3 o   91.052   2.6139   83.340   4.7553   81.671   6.5555   85.193   6.9085   90.100   3.6379   92.004   3.7545 -1.904205 5.227856 
1 1 1   29    2    4 o  145.888   2.5109  214.316   7.2735  212.000   10.930  216.158   9.7444  145.127   3.7656  146.649   3.3223 -1.522064 5.021744 
1 1 1   29    2    5 o  101.890   2.6561  104.364   5.3799  105.806   8.0879  103.218   7.2051  102.485   3.9459  101.294   3.5565 1.191544 5.312142 
1 1 1   29    2    6 o  111.270   2.5600  125.296   5.6517  118.312   8.4012  131.069   7.6385  108.370   3.8762  114.171   3.3452 -5.800232 5.120087 
1 1 1   29    2    7 o   56.708   3.7834   32.655   4.2735   36.529   6.1145   28.956   5.9753   60.038   5.0922   53.379   5.5970 6.658176 7.566865 
1 1 1   29    2    8 o  125.055   3.5707  155.798   7.1363  153.994   7.9593  163.191   16.114  123.748   3.2159  126.362   6.3763 -2.613449 7.141395 
1 1 1   29    2    9 o  103.274   3.7249  104.072   6.2348  101.130   6.9614  115.998   14.017  100.206   3.4736  106.342   6.5905 -6.136337 7.449867 
1 1 1   29    2   10 o   73.867   2.9596   54.983   4.3490   53.029   5.8145   57.465   6.5521   72.419   4.0145   75.316   4.3498 -2.896416 5.919175 
1 1 1   29    2   11 o   90.436   2.5042   82.661   4.5141   84.183   6.1690   80.906   6.6228   91.371   3.3758   89.501   3.6999 1.870644 5.008494 
1 1 1   29    2   12 o   70.263   3.2855   51.042   4.3947   53.314   5.5098   47.069   7.2859   72.634   3.7929   67.893   5.3658 4.741112 6.570927 
1 1 1   29    2   13 o   35.195   5.1867   13.072   3.5023   11.298   4.5760   15.582   5.4416   32.331   7.2558   38.058   7.4136 -5.727554 10.37341 
1 1 1   29    2   14 o   58.172   4.3552   35.855   4.8568   31.946   7.8221   38.308   6.1958   55.202   7.0850   61.142   5.0668 -5.939903 8.710319 
1 1 1   29    2   15 o   60.348   3.2258   37.624   3.8483   41.369   5.2515   33.281   5.6558   63.747   4.1190   56.949   4.9657 6.798019 6.451670 
1 1 1   29    2   16 o   57.044   3.2221   33.145   3.6604   35.702   5.4944   31.104   4.9083   58.978   4.6580   55.111   4.4532 3.867535 6.444213 
1 1 1   29    2   17 o  103.084   2.1725  107.674   4.4770  105.479   6.2226  110.030   6.4463  102.005   3.0501  104.162   3.0944 -2.156937 4.344911 
1 1 1   29    2   18 o   47.908   3.6301   24.268   3.4225   21.118   5.0740   26.897   4.6359   44.803   5.6626   51.014   4.5438 -6.211220 7.260217 
1 1 1   29    2   19 o   85.853   2.8231   75.949   4.8003   76.188   6.3716   75.635   7.3000   86.187   3.6963   85.518   4.2681 0.6692352 5.646227 
1 1 1   29    2   20 o   32.414   5.3935   12.184   3.4507   13.753   4.8306   10.550   4.9309   34.811   7.1834   30.016   8.0473 4.795382 10.78704 
1 1 1   29    2   21 o   45.243   3.8681   21.972   3.4908   23.555   4.9165   20.363   4.9571   47.020   5.2282   43.465   5.7023 3.554470 7.736296 
1 1 1   29    2   22 o   36.483   7.3925   19.843   6.3252   24.363   7.5163   8.8757   11.709   44.784   8.7024   28.182   11.953 16.60112 14.78495 
1 1 1   29    2   23 o   20.159   6.5676  -0.9651   5.9773   1.1652   7.1860  -5.7488   10.769   20.145   8.9333   20.173   9.6297 -0.2753830E-01 13.13528 
1 1 1   29    2   24 o   43.818   7.7821   24.182   6.2379   19.445   7.2746   37.338   12.124   38.183   9.5427   49.452   12.295 -11.26967 15.56411 
1 1 1   29    2   25 o   22.331   10.468   0.0000   0.0000  ?   ?    0.8601   11.804  ?   ?    22.331   10.468      ?      ? 
1 1 1   29    2   26 o   19.811   9.5929   0.0000   0.0000  ?   ?   -5.6074   11.785  ?   ?    19.811   9.5929      ?      ? 
1 1 1   29    3    0 o  137.470   3.3160  191.301   9.0346  197.824   12.233  183.474   13.400  140.142   4.3741  134.798   4.9852 0.000000 0.000000 
1 1 1   29    3    1 o  130.063   2.4972  169.502   6.4471  175.090   9.8014  165.240   8.5595  131.907   3.7153  128.220   3.3378 3.686600 4.994421 
1 1 1   29    3    2 o  136.856   2.4638  188.779   6.7130  183.246   9.8957  193.496   9.1368  134.954   3.6663  138.759   3.2923 -3.805389 4.927619 
1 1 1   29    3    3 o   83.933   2.9815   69.669   4.9568   82.511   7.6555   60.398   6.5044   90.463   4.2313   77.402   4.2017 13.06126 5.963028 
1 1 1   29    3    4 o   73.458   3.2629   54.175   4.7744   61.510   7.0338   47.909   6.5015   78.058   4.5055   68.859   4.7209 9.199837 6.525830 
1 1 1   29    3    5 o  101.352   3.1622  101.524   6.1921   95.720   7.7138  112.041   10.383   97.469   3.9571  105.234   4.9335 -7.764511 6.324388 
1 1 1   29    3    6 o   48.830   4.4778   24.915   4.2585   29.690   5.8342   19.470   6.2302   54.094   5.3926   43.567   7.1501 10.52634 8.955675 
1 1 1   29    3    7 o   83.127   2.8875   69.864   4.7406   70.746   6.2541   68.675   7.2680   83.804   3.7314   82.450   4.4075 1.353989 5.774913 
1 1 1   29    3    8 o  104.953   2.4955  110.709   5.2212  108.541   7.0737  113.303   7.7388  103.851   3.4057  106.055   3.6485 -2.203972 4.991023 
1 1 1   29    3    9 o   98.253   2.6246   96.849   5.0841   94.439   6.6165  100.322   7.9441   96.832   3.4165   99.674   3.9851 -2.841759 5.249109 
1 1 1   29    3   10 o   40.172   4.8459   16.885   3.8076   15.752   5.2944   18.098   5.4799   38.433   7.1548   41.910   6.5377 -3.476765 9.691833 
1 1 1   29    3   11 o   84.218   2.9385   71.989   4.8060   72.546   6.1218   71.095   7.7588   84.772   3.6107   83.663   4.6369 1.108025 5.876945 
1 1 1   29    3   12 o   67.688   3.3208   45.937   4.3351   44.268   5.4096   48.933   7.2471   66.124   4.0905   69.252   5.2325 -3.127228 6.641600 
1 1 1   29    3   13 o   37.822   4.8890   15.176   3.6055   16.538   5.0376   13.746   5.1626   40.008   6.2958   35.637   7.4815 4.370136 9.778081 
1 1 1   29    3   14 o   17.213   5.4665  -1.9139   3.8941  -4.5722   6.4064  -0.3561   4.9041   17.059   7.9005   17.367   7.5573 -0.3080368 10.93302 
1 1 1   29    3   15 o   87.203   2.7684   76.042   4.6733   82.264   7.7662   72.510   5.8513   89.797   4.3243   84.608   3.4579 5.188904 5.536821 
1 1 1   29    3   16 o   63.303   2.9200   40.886   3.6926   41.790   5.3738   40.078   5.0826   63.941   4.2022   62.664   4.0555 1.276722 5.839957 
1 1 1   29    3   17 o   81.817   2.3583   68.100   3.8562   65.406   5.4667   70.768   5.4403   80.175   3.4092   83.458   3.2593 -3.283363 4.716526 
1 1 1   29    3   18 o   34.125   5.1859   13.071   3.4324   13.586   4.8493   12.555   4.8590   34.877   7.1976   33.372   7.4680 1.504913 10.37188 
1 1 1   29    3   19 o   58.495   3.2297   35.158   3.7368   28.617   5.0223   43.268   5.5929   52.357   4.7962   64.633   4.3266 -12.27612 6.459339 
1 1 1   29    3   20 o   36.275   4.9857   14.190   3.5125   10.753   4.5510   19.255   5.5241   30.507   7.5014   42.043   6.5696 -11.53646 9.971478 
1 1 1   29    3   21 o   59.516   3.2716   37.216   3.8377   37.052   5.0210   37.448   5.9514   59.608   4.2117   59.423   5.0076 0.1847878 6.543270 
1 1 1   29    3   22 o   44.630   6.8875   22.360   4.4711   21.106   4.8275   29.920   11.856   44.264   5.4531   44.996   12.650 -0.7318726 13.77501 
1 1 1   29    3   23 o   40.806   7.6808   24.208   6.2673   25.273   7.5061   21.754   11.389   45.061   8.6369   36.551   12.704 8.509926 15.36167 
1 1 1   29    3   24 o   29.109   7.9154   9.4060   6.1136   4.5181   7.2266   21.710   11.466   22.322   9.4247   35.896   12.720 -13.57407 15.83084 
1 1 1   29    3   25 o   28.675   11.986   0.0000   0.0000  ?   ?    13.998   11.498  ?   ?    28.675   11.986      ?      ? 
1 1 1   29    3   26 o   26.725   11.813   0.0000   0.0000  ?   ?    12.143   12.431  ?   ?    26.725   11.813      ?      ? 
1 1 1   29    4    0 o  248.858   5.2227  622.923   24.014  613.607   28.850  643.938   43.330  246.536   5.8584  251.180   8.6477 0.000000 0.000000 
1 1 1   29    4    1 o  172.055   3.0840  293.915   10.277  280.653   12.877  317.182   17.056  166.957   3.8563  177.154   4.8139 -10.19742 6.168029 
1 1 1   29    4    2 o  100.655   2.8285  102.028   5.6921  105.965   8.1270   98.236   7.9748  102.568   3.9617   98.743   4.0382 3.825241 5.657057 
1 1 1   29    4    3 o  143.433   2.6488  207.064   7.5980  205.689   10.671  208.478   10.821  142.954   3.7322  143.913   3.7597 -0.9588776 5.297639 
1 1 1   29    4    4 o  129.936   2.4771  170.181   6.3976  173.267   8.6284  166.413   9.5344  131.292   3.2859  128.579   3.7076 2.713043 4.954158 
1 1 1   29    4    5 o   67.656   3.3942   46.125   4.5662   44.789   6.1000   47.829   6.8866   66.579   4.5810   68.733   5.0097 -2.153625 6.788446 
1 1 1   29    4    6 o   76.016   3.0403   58.153   4.5930   56.777   6.1279   59.918   6.9382   75.028   4.0837   77.004   4.5051 -1.975990 6.080523 
1 1 1   29    4    7 o   99.208   2.4657   99.251   4.8828  104.677   6.8376   93.604   6.9752  102.005   3.3516   96.411   3.6174 5.593628 4.931437 
1 1 1   29    4    8 o   72.115   3.0842   52.755   4.4020   53.927   5.8579   51.234   6.6720   73.100   4.0068   71.131   4.6900 1.968796 6.168495 
1 1 1   29    4    9 o   65.918   3.5106   42.712   4.4830   38.766   5.5786   49.907   7.5325   61.852   4.5096   69.984   5.3816 -8.132015 7.021266 
1 1 1   29    4   10 o  105.283   2.4513  112.449   5.1290  119.594   7.0235  104.285   7.5077  108.948   3.2233  101.617   3.6941 7.331131 4.902700 
1 1 1   29    4   11 o   74.338   3.2187   56.369   4.5807   57.073   5.7281   55.120   7.6293   75.150   3.8111   73.526   5.1881 1.624329 6.437486 
1 1 1   29    4   12 o  119.559   2.2487  143.447   5.3619  136.490   7.2590  151.799   7.9543  116.400   3.1181  122.718   3.2409 -6.318542 4.497316 
1 1 1   29    4   13 o   53.030   3.4497   28.732   3.6344   28.904   4.8770   28.517   5.4501   53.274   4.5773   52.786   5.1624 0.4879990 6.899458 
1 1 1   29    4   14 o   58.152   4.0895   33.610   4.4137   38.650   8.1060   31.485   5.2622   60.819   6.6640   55.485   4.7420 5.334442 8.178967 
1 1 1   29    4   15 o   37.384   4.8306   15.269   3.4682   11.438   5.0012   18.817   4.8136   32.137   7.8400   42.632   5.6455 -10.49532 9.661171 
1 1 1   29    4   16 o   46.020   3.8272   21.896   3.5084   23.041   5.2477   20.971   4.7179   47.050   5.5766   44.990   5.2433 2.060524 7.654462 
1 1 1   29    4   17 o  135.979   2.1703  187.620   5.9008  182.741   8.3421  192.505   8.3479  134.185   3.1084  137.774   3.0296 -3.589172 4.340569 
1 1 1   29    4   18 o   58.293   3.1566   35.118   3.6412   35.098   5.5609   35.133   4.8176   58.139   4.7824   58.447   4.1214 -0.3073463 6.313216 
1 1 1   29    4   19 o   53.364   3.4734   29.753   3.7036   31.333   5.3729   28.322   5.1122   54.713   4.9101   52.016   4.9141 2.697266 6.946783 
1 1 1   29    4   20 o   24.941   6.0141   7.0544   3.5620   7.0045   4.6150   7.1279   5.6023   24.743   8.0989   25.139   8.8929 -0.3961964 12.02816 
1 1 1   29    4   21 o   29.284   7.8565   10.214   4.6979   10.214   4.6979  ?   ?    29.284   7.8565  ?   ?       ?      ? 
1 1 1   29    4   22 o   25.107   7.1305   5.9858   4.1959   5.5421   4.5098   8.8438   11.446   22.306   7.9699   27.908   11.826 -5.601879 14.26105 
1 1 1   29    4   23 o   28.663   7.6922   11.567   6.0548   12.633   7.1812   8.9461   11.261   30.287   10.103   27.038   11.602 3.248533 15.38441 
1 1 1   29    4   24 o   19.918   9.2130  -1.3058   8.6775  -1.3058   8.6775  ?   ?    19.918   9.2130  ?   ?       ?      ? 
1 1 1   29    4   25 o   26.918   7.9913   8.6612   7.1345   2.4402   8.8693   20.066   12.009   21.348   9.6703   32.488   12.725 -11.13983 15.98251 
1 1 1   29    4   26 o   37.483   13.178   0.0000   0.0000  ?   ?    28.916   12.284  ?   ?    37.483   13.178      ?      ? 
1 1 1   29    5    0 o   51.330   8.9793   33.109   6.6968   34.467   7.6483   28.648   13.864   57.216   6.8477   45.445   16.602 0.000000 0.000000 
1 1 1   29    5    1 o   67.767   3.5633   46.465   4.8286   45.194   6.7893   47.766   6.8687   66.823   5.0800   68.712   4.9982 -1.888313 7.126649 
1 1 1   29    5    2 o   54.462   4.4032   30.303   4.7784   28.651   6.9337   31.798   6.5944   52.992   6.5422   55.931   5.8952 -2.938713 8.806411 
1 1 1   29    5    3 o  258.314   3.5113  675.193   18.140  672.874   25.633  677.521   25.676  257.866   4.9702  258.761   4.9614 -0.8942261 7.022689 
1 1 1   29    5    4 o   76.825   3.3447   59.135   4.9630   57.646   6.2196   61.744   8.2342   75.609   4.1130   78.041   5.2756 -2.431778 6.689454 
1 1 1   29    5    5 o   44.759   4.8481   21.250   4.0907   27.301   5.7792   15.175   5.7909   51.839   5.5742   37.679   7.9339 14.15967 9.696282 
1 1 1   29    5    6 o   66.596   3.2392   44.995   4.2988   48.398   6.0064   41.423   6.1553   69.224   4.3384   63.969   4.8112 5.254772 6.478370 
1 1 1   29    5    7 o   70.207   3.0176   49.610   4.2294   46.155   5.7906   53.560   6.1921   67.594   4.2834   72.820   4.2517 -5.225792 6.035224 
1 1 1   29    5    8 o  102.500   2.4004  105.903   4.9157  108.807   6.8615  102.841   7.0458  103.964   3.2999  101.035   3.4868 2.929138 4.800794 
1 1 1   29    5    9 o  109.736   2.2959  121.272   5.0380  124.314   7.1914  118.340   7.0599  111.089   3.2368  108.382   3.2569 2.707077 4.591783 
1 1 1   29    5   10 o   33.159   6.5767   12.123   4.3168   12.587   5.1257   10.991   8.0063   34.115   7.6954   32.204   10.667 1.910271 13.15339 
1 1 1   29    5   11 o   90.910   2.4340   83.365   4.4252   83.599   6.2354   83.128   6.2813   91.042   3.4245   90.777   3.4597 0.2649231 4.867936 
1 1 1   29    5   12 o  111.997   2.5606  126.520   5.7294  122.169   7.8837  131.391   8.3408  109.972   3.5844  114.023   3.6575 -4.051102 5.121112 
1 1 1   29    5   13 o   31.113   5.6525   10.636   3.5703   12.681   5.0579   8.6052   5.0406   34.083   7.6138   28.143   8.3566 5.940302 11.30501 
1 1 1   29    5   14 o   46.883   3.4631   22.186   3.2219   19.679   4.2514   25.569   4.9384   43.829   4.8500   49.936   4.9447 -6.107433 6.926200 
1 1 1   29    5   15 o   51.680   3.2503   27.266   3.3529   25.115   4.6023   29.699   4.8946   49.501   4.6487   53.859   4.5439 -4.357674 6.500550 
1 1 1   29    5   16 o   26.939   5.5652   8.0295   3.2181   6.4932   4.4843   9.6608   4.6209   24.535   7.9834   29.342   7.7556 -4.807001 11.13032 
1 1 1   29    5   17 o   66.295   3.1233   44.641   4.0005   47.883   6.6634   42.814   5.0024   67.918   4.9055   64.672   3.8675 3.245995 6.246682 
1 1 1   29    5   18 o   22.040   5.7116   4.8081   3.2947   4.1814   5.0848   5.2615   4.3256   21.652   8.3213   22.428   7.8259 -0.7756939 11.42316 
1 1 1   29    5   19 o   47.368   3.7473   23.777   3.5309   21.837   5.1028   25.558   4.8907   45.350   5.6261   49.387   4.9515 -4.036842 7.494652 
1 1 1   29    5   20 o   34.385   5.5623   13.430   3.6854   11.464   4.7065   16.545   5.9251   31.336   7.5811   37.434   8.1414 -6.097458 11.12456 
1 1 1   29    5   21 o   37.690   6.1858   15.545   4.6628   15.545   4.6628  ?   ?    37.690   6.1858  ?   ?       ?      ? 
1 1 1   29    5   22 o   23.327   8.0094   6.3267   4.5154   6.3267   4.5154  ?   ?    23.327   8.0094  ?   ?       ?      ? 
1 1 1   29    5   23 o   38.489   7.7201   22.685   6.3257   24.537   7.4956   18.103   11.792   44.025   8.8242   32.954   12.670 11.07015 15.44024 
1 1 1   29    5   24 o   30.853   8.4055   14.515   7.0755   12.949   8.7542   17.464   12.015   29.639   11.039   32.068   12.679 -2.429211 16.81092 
1 1 1   29    5   25 o   28.221   8.2333   12.120   7.3887   8.0892   9.4512   18.455   11.849   24.941   10.663   31.501   12.548 -6.560144 16.46658 
1 1 1   29    5   26 o   25.096   11.323   0.0000   0.0000  ?   ?    10.353   12.041  ?   ?    25.096   11.323      ?      ? 
1 1 1   29    6    0 o   83.233   4.1618   73.077   6.5699   80.729   8.4966   61.700   10.361   89.221   4.7907   77.245   6.8069 0.000000 0.000000 
1 1 1   29    6    1 o  159.094   2.3341  254.455   7.4269  254.542   10.499  254.368   10.507  159.122   3.2991  159.066   3.3028 0.5548096E-01 4.668242 
1 1 1   29    6    2 o  108.934   2.4115  119.302   5.2523  121.142   7.5394  117.567   7.3211  109.745   3.4350  108.123   3.3855 1.622192 4.822969 
1 1 1   29    6    3 o   64.814   3.3163   42.479   4.2983   42.797   6.0457   42.154   6.1123   65.067   4.6458   64.562   4.7337 0.5043182 6.632578 
1 1 1   29    6    4 o  177.297   2.4357  316.144   8.6352  322.876   12.365  309.734   12.065  179.137   3.4512  175.458   3.4380 3.679550 4.871462 
1 1 1   29    6    5 o  129.806   2.3055  169.436   5.9851  166.944   8.4294  171.969   8.4994  128.841   3.2712  130.771   3.2497 -1.929642 4.611037 
1 1 1   29    6    6 o   81.002   2.9230   66.509   4.7128   62.498   6.8731   70.069   6.4746   78.643   4.3698   83.362   3.8834 -4.718269 5.846026 
1 1 1   29    6    7 o  112.339   2.4816  127.258   5.5563  125.446   8.1738  128.815   7.5759  111.559   3.6634  113.120   3.3486 -1.561562 4.963269 
1 1 1   29    6    8 o  106.280   2.3451  113.757   4.9821  112.838   6.9243  114.744   7.1739  105.845   3.2710  106.714   3.3613 -0.8687439 4.690121 
1 1 1   29    6    9 o   44.054   5.0263   19.142   4.2050   14.797   5.2583   26.848   7.0034   37.163   7.3358   50.946   6.8733 -13.78294 10.05269 
1 1 1   29    6   10 o   47.620   4.9946   21.278   4.4150   17.963   5.2007   29.832   8.3534   41.797   6.2214   53.443   7.8152 -11.64611 9.989105 
1 1 1   29    6   11 o   48.858   4.0845   24.471   3.9489   29.311   5.7155   20.050   5.4623   53.569   5.3346   44.146   6.1867 9.423466 8.169047 
1 1 1   29    6   12 o   97.959   2.5097   97.216   4.9041   90.269   6.9920  103.943   6.8803   94.461   3.7010  101.457   3.3907 -6.996429 5.019440 
1 1 1   29    6   13 o  119.008   2.2608  142.881   5.3777  148.825   7.7649  137.402   7.4551  121.383   3.1985  116.632   3.1960 4.750275 4.521586 
1 1 1   29    6   14 o   62.523   2.9235   39.774   3.6541   38.508   5.0804   41.130   5.2596   61.494   4.1308   63.551   4.1381 -2.056835 5.846981 
1 1 1   29    6   15 o   28.832   6.0576   9.5608   3.9969   4.7701   6.4115   12.606   5.1116   23.976   9.3168   33.688   7.7442 -9.712231 12.11511 
1 1 1   29    6   16 o   87.617   2.3115   77.978   4.0492   80.563   5.7460   75.427   5.7072   89.078   3.2253   86.156   3.3121 2.921722 4.623031 
1 1 1   29    6   17 o   19.201   5.4434   1.9468   3.2561   4.6330   4.8881  -0.1959   4.3656   22.122   8.2469   16.280   7.1072 5.841974 10.88682 
1 1 1   29    6   18 o   27.560   5.9647   8.6884   3.5351   9.2621   5.6337   8.3159   4.5401   28.181   8.9281   26.939   7.9119 1.242371 11.92935 
1 1 1   29    6   19 o   30.635   5.7018   11.358   3.6190   13.532   4.6931   8.1694   5.6842   34.646   7.0179   26.623   8.9883 8.022932 11.40352 
1 1 1   29    6   20 o   35.041   5.3872   14.290   3.6241   14.083   4.7209   14.587   5.6552   35.131   6.9665   34.950   8.2192 0.1815453 10.77440 
1 1 1   29    6   21 o   45.912   7.1272   25.465   4.5107   24.977   4.8243   28.859   12.719   48.495   4.9740   43.329   13.358 5.165882 14.25435 
1 1 1   29    6   22 o   29.631   7.7837   10.657   4.6725   10.657   4.6725  ?   ?    29.631   7.7837  ?   ?       ?      ? 
1 1 1   29    6   23 o   32.689   8.4899   16.709   7.1658   15.533   9.1187   18.608   11.587   32.041   11.345   33.337   12.634 -1.295467 16.97973 
1 1 1   29    6   24 o   23.169   7.4134   3.4400   7.3387   4.5044   9.4385   1.8129   11.670   23.259   10.286   23.079   10.679 0.1798115 14.82685 
1 1 1   29    6   25 f   23.475   10.757   0.0000   0.0000  ?   ?    4.1776   11.504  ?   ?    23.475   10.757      ?      ? 
1 1 1   29    7    0 o   52.586   6.1969   29.551   5.8457   28.627   7.3938   31.092   9.5473   52.514   7.1521   52.658   10.122 0.000000 0.000000 
1 1 1   29    7    1 o   71.804   2.9922   52.080   4.2928   50.402   6.1384   53.688   6.0058   70.653   4.3441   72.955   4.1161 -2.302559 5.984393 
1 1 1   29    7    2 o   92.558   2.4758   85.127   4.5509   95.732   6.9574   77.196   6.0165   97.522   3.5671   87.594   3.4343 9.927917 4.951622 
1 1 1   29    7    3 f  111.722   2.6216  126.444   5.7639  130.081   7.5712  121.430   8.8894  113.722   3.3288  109.722   4.0508 3.999718 5.243113 
1 1 1   29    7    4 o   81.880   3.0285   68.755   4.8440   73.523   6.3487   62.112   7.4937   85.429   3.7157   78.331   4.7834 7.098473 6.057023 
1 1 1   29    7    5 o   60.330   3.7940   36.539   4.4800   34.936   5.7178   39.087   7.2097   58.721   4.8686   61.939   5.8200 -3.217796 7.587912 
1 1 1   29    7    6 o  166.856   2.5568  279.915   8.4222  276.513   11.028  284.675   13.046  165.742   3.3270  167.971   3.8833 -2.229340 5.113619 
1 1 1   29    7    7 o   61.426   3.4144   38.692   4.1489   43.898   5.7645   33.096   5.9762   65.839   4.3777   57.013   5.2411 8.826477 6.828863 
1 1 1   29    7    8 o  157.536   2.5449  249.840   7.8879  246.878   10.245  254.153   12.361  156.518   3.2728  158.553   3.8980 -2.034698 5.089764 
1 1 1   29    7    9 o   76.759   3.1384   59.399   4.7237   57.948   6.0746   61.619   7.5131   75.680   4.0133   77.839   4.8261 -2.158554 6.276769 
1 1 1   29    7   10 o   29.250   6.3231   9.2405   4.0908   10.684   5.4210   7.3314   6.2346   31.326   8.4554   27.175   9.4037 4.150885 12.64610 
1 1 1   29    7   11 o  120.069   2.5084  145.658   6.0215  149.733   8.4991  141.552   8.5323  121.775   3.4897  118.363   3.6043 3.411804 5.016863 
1 1 1   29    7   12 o   99.370   2.3319   99.694   4.6331   97.771   6.4577  101.733   6.6509   98.388   3.2817  100.351   3.3138 -1.963585 4.663801 
1 1 1   29    7   13 o   42.032   4.1841   18.330   3.5114   19.277   4.9278   17.353   5.0048   43.188   5.7051   40.875   6.1220 2.312580 8.368250 
1 1 1   29    7   14 o   71.572   2.6229   52.022   3.7544   51.773   5.3174   52.269   5.3016   71.397   3.7239   71.747   3.6946 -0.3500977 5.245706 
1 1 1   29    7   15 o   26.474   6.1011   6.7858   3.6554   11.110   6.1618   4.4375   4.5408   31.185   9.2352   21.763   7.9752 9.421816 12.20216 
1 1 1   29    7   16 o   54.185   3.4619   31.022   3.6705   34.673   4.9245   26.459   5.5057   58.083   4.2392   50.287   5.4743 7.795719 6.923753 
1 1 1   29    7   17 o   51.478   3.4644   27.283   3.5472   30.351   5.3703   24.908   4.7245   53.989   4.9735   48.967   4.8242 5.022137 6.928836 
1 1 1   29    7   18 o   43.602   3.8331   20.015   3.3363   18.540   4.5713   21.696   4.8803   41.874   5.4585   45.331   5.3830 -3.457405 7.666279 
1 1 1   29    7   19 o   23.791   5.9256   6.2042   3.5143   6.3378   4.9710   6.0707   4.9691   23.963   8.3868   23.620   8.3733 0.3435879 11.85114 
1 1 1   29    7   20 o   33.073   7.3985   12.133   4.3375   11.031   4.6947   18.564   11.338   30.550   7.6847   35.595   12.645 -5.044241 14.79694 
1 1 1   29    7   21 o   34.070   7.0664   14.876   4.3355   14.916   4.6877   14.644   11.402   36.154   6.7340   31.985   12.425 4.169333 14.13274 
1 1 1   29    7   22 o   30.027   7.3746   12.609   5.2755   13.410   5.9918   9.8477   11.127   32.273   8.9669   27.781   11.710 4.491734 14.74921 
1 1 1   29    7   23 o   46.848   10.966   31.103   10.103   31.103   10.103  ?   ?    46.848   10.966  ?   ?       ?      ? 
1 1 1   29    7   24 o   32.708   8.3449   18.574   7.3704   21.665   9.4065   13.659   11.862   36.795   11.517   28.621   12.079 8.174128 16.68978 
1 1 1   29    7   25 o   26.499   7.7726   10.735   7.1208   13.979   8.9908   5.2768   11.664   29.215   11.112   23.784   10.871 5.431402 15.54521 
1 1 1   29    8    0 o   51.869   8.2383   31.545   7.2853   29.831   11.491   32.696   9.4205   49.044   13.563   54.694   9.3556 0.000000 0.000000 
1 1 1   29    8    1 o  112.603   2.5875  127.415   5.7266  126.146   7.4236  129.280   8.9990  111.984   3.3146  113.221   3.9741 -1.237038 5.174911 
1 1 1   29    8    2 o   80.173   3.0999   65.427   4.8871   67.838   6.4246   62.115   7.5286   82.023   3.9164   78.323   4.8061 3.699600 6.199730 
1 1 1   29    8    3 o  239.076   3.1166  579.361   14.789  592.068   19.859  563.543   22.157  242.199   4.0998  235.954   4.6953 6.245407 6.233277 
1 1 1   29    8    4 o  157.148   2.5131  249.532   7.8312  255.211   10.484  242.364   11.779  159.258   3.2915  155.038   3.7986 4.219376 5.026273 
1 1 1   29    8    5 o   94.153   2.7601   90.053   5.1135   92.972   6.7226   86.046   7.8770   96.061   3.4991   92.245   4.2696 3.815460 5.520283 
1 1 1   29    8    6 o   72.214   3.2540   54.863   4.5211   64.662   6.0273   42.257   6.8365   80.031   3.7656   64.397   5.3081 15.63415 6.508078 
1 1 1   29    8    7 o   77.481   3.5763   58.070   5.0015   54.334   5.8360   68.402   9.7057   73.293   3.9813   81.669   5.9421 -8.376717 7.152567 
1 1 1   29    8    8 o  110.520   3.0659  124.779   6.4139  126.890   7.9274  120.779   10.913  112.135   3.5348  108.905   5.0105 3.229912 6.131878 
1 1 1   29    8    9 o   40.880   4.4674   17.145   3.6131   17.575   5.5578   16.831   4.7550   41.243   6.7378   40.518   5.8678 0.7252922 8.934741 
1 1 1   29    8   10 o  137.562   2.3729  190.797   6.4956  191.728   9.6928  190.039   8.7514  137.807   3.5168  137.316   3.1866 0.4916077 4.745780 
1 1 1   29    8   11 o   46.962   4.1809   22.304   3.8751   20.220   5.0108   25.406   6.1125   44.346   5.6497   49.578   6.1644 -5.232758 8.361762 
1 1 1   29    8   12 o   64.991   3.0125   42.695   3.9014   38.644   5.2726   47.596   5.7997   61.603   4.2795   68.378   4.2409 -6.775208 6.024906 
1 1 1   29    8   13 f   89.074   2.6952   79.432   4.7668   70.234   6.3110   91.649   7.2735   83.163   3.7944   94.986   3.8287 -11.82281 5.390414 
1 1 1   29    8   14 o   82.449   2.4629   68.977   4.0609   68.223   5.7037   69.752   5.7832   81.994   3.4781   82.904   3.4879 -0.9103012 4.925723 
1 1 1   29    8   15 o   35.505   5.5473   14.014   3.7313   14.764   6.1646   13.580   4.6874   35.864   8.6763   35.146   6.9148 0.7175903 11.09467 
1 1 1   29    8   16 o   23.876   5.6964   6.0175   3.4415   2.5420   5.2861   8.5745   4.5340   20.238   8.2557   27.515   7.8511 -7.276806 11.39279 
1 1 1   29    8   17 o   23.646   5.8007   5.8409   3.4298   3.8789   4.8244   7.8458   4.8769   21.026   8.1001   26.266   8.3053 -5.239618 11.60132 
1 1 1   29    8   18 o   61.148   3.1312   39.082   3.7946   44.374   5.3237   33.616   5.4101   65.565   4.0599   56.731   4.7682 8.834091 6.262481 
1 1 1   29    8   19 o   15.837   5.1102  -2.0054   3.6020  -2.4093   5.1863  -1.6289   5.0064   15.724   7.2128   15.950   7.2409 -0.2260084 10.22034 
1 1 1   29    8   20 o   56.515   6.6849   43.453   5.5979   47.154   6.3554   30.643   11.824   66.837   4.7544   46.193   12.496 20.64347 13.36987 
1 1 1   29    8   21 o   44.763   7.1234   25.680   4.9092   25.561   5.3657   26.295   12.163   48.597   5.5206   40.930   13.134 7.667320 14.24679 
1 1 1   29    8   22 f   50.566   6.7808   33.621   5.0229   34.057   5.5491   31.647   11.817   56.249   4.9326   44.884   12.633 11.36563 13.56162 
1 1 1   29    8   23 o   31.089   8.2166   14.825   6.8574   14.113   9.3681   15.648   10.065   30.567   11.413   31.610   11.824 -1.042814 16.43323 
1 1 1   29    8   24 o   25.264   7.4968   8.4279   6.5965   11.977   8.9716   4.2511   9.7326   27.774   10.964   22.754   10.228 5.019974 14.99352 
1 1 1   29    8   25 o   29.719   8.2122   14.366   6.6662   10.404   8.0572   22.963   11.868   25.959   10.345   33.478   12.757 -7.519075 16.42449 
1 1 1   29    9    0 o   23.487   9.5359   7.7153   6.9570   9.0292   10.647   6.7363   9.1903   24.816   14.072   22.158   12.873 0.000000 0.000000 
1 1 1   29    9    1 o  117.006   2.7998  137.996   6.5458  141.717   9.5076  134.644   9.0254  118.489   4.0120  115.522   3.9064 2.966667 5.599634 
1 1 1   29    9    2 o  124.848   2.2573  156.821   5.6363  157.161   7.9599  156.479   7.9820  124.986   3.1843  124.711   3.2002 0.2751923 4.514539 
1 1 1   29    9    3 o  107.015   2.3622  115.245   5.0536  119.969   7.2406  110.757   7.0568  109.158   3.3166  104.873   3.3644 4.284790 4.724329 
1 1 1   29    9    4 o  111.299   2.3350  124.471   5.1915  132.431   7.5488  117.327   7.1510  114.670   3.2915  107.928   3.3129 6.741806 4.670025 
1 1 1   29    9    5 o   54.269   4.0164   29.753   4.2849   28.231   5.5127   32.074   6.8105   52.628   5.2374   55.910   6.0907 -3.281570 8.032825 
1 1 1   29    9    6 o   48.745   4.5841   24.140   4.4182   19.616   5.9070   29.885   6.6564   43.566   6.7793   53.923   6.1721 -10.35672 9.168119 
1 1 1   29    9    7 o   60.000   3.7678   37.088   4.4726   39.985   6.0643   33.632   6.6229   62.701   4.8359   57.299   5.7793 5.402573 7.535672 
1 1 1   29    9    8 o  100.342   2.7692  101.655   5.5282  100.283   7.4247  103.362   8.2814   99.636   3.7259  101.048   4.0978 -1.411736 5.538435 
1 1 1   29    9    9 o  113.563   2.4763  129.568   5.5513  126.495   7.2492  133.926   8.6321  112.021   3.2356  115.106   3.7496 -3.085793 4.952681 
1 1 1   29    9   10 f   81.207   2.7824   65.700   4.4216   61.713   5.6244   72.150   7.1540   78.123   3.5997   84.290   4.2437 -6.166862 5.564796 
1 1 1   29    9   11 o   59.779   3.8352   35.699   4.3078   33.778   5.2015   39.895   7.6864   57.547   4.5193   62.010   6.1977 -4.462788 7.670413 
1 1 1   29    9   12 o  119.118   2.2395  143.283   5.3310  140.940   7.3670  145.859   7.7240  118.115   3.1186  120.121   3.2151 -2.005203 4.479087 
1 1 1   29    9   13 o   87.069   2.4367   76.942   4.2336   83.100   6.0017   70.842   5.9727   90.586   3.3127   83.553   3.5742 7.033302 4.873309 
1 1 1   29    9   14 o   40.193   4.5148   17.422   3.3928   11.142   4.6435   24.613   4.9694   31.628   7.4541   48.757   5.0960 -17.12949 9.029547 
1 1 1   29    9   15 o   69.127   3.2158   50.801   4.2367   43.625   6.8311   55.288   5.4009   64.664   5.2820   73.591   3.6696 -8.926605 6.431610 
1 1 1   29    9   16 o   59.903   3.5826   38.144   4.1724   33.548   6.4551   41.443   5.4681   56.403   5.7223   63.402   4.3123 -6.998634 7.165211 
1 1 1   29    9   17 o   46.711   4.9920   25.843   4.1502   17.828   6.5992   31.087   5.3380   38.903   8.7014   54.519   4.8955 -15.61583 9.984038 
1 1 1   29    9   18 o   19.212   5.5107   1.9589   3.4224  -0.5716   4.7152   4.7763   4.9753   16.371   7.2509   22.053   8.3004 -5.682684 11.02141 
1 1 1   29    9   19 o   42.200   4.0382   19.266   3.3881   17.203   4.8266   21.270   4.7572   39.767   6.0686   44.633   5.3293 -4.865772 8.076500 
1 1 1   29    9   20 f   64.697   5.9883   53.764   5.7408   57.883   6.5636   40.356   11.843   74.269   4.4188   55.125   11.132 19.14445 11.97667 
1 1 1   29    9   21 o   37.283   7.3181   18.664   5.0139   18.525   5.5724   19.254   11.491   39.730   7.2845   34.836   12.695 4.894253 14.63615 
1 1 1   29    9   22 o   26.101   7.0522   8.6591   4.6596   9.1037   5.1268   6.5481   11.171   26.724   8.5222   25.478   11.239 1.245520 14.10437 
1 1 1   29    9   23 o   23.946   7.4721   5.2916   6.9690   6.3243   8.7734   3.5260   11.472   24.131   10.294   23.761   10.833 0.3693790 14.94416 
1 1 1   29    9   24 o   27.188   10.807   11.159   8.7734   11.159   8.7734  ?   ?    27.188   10.807  ?   ?       ?      ? 
1 1 1   29   10    0 o   27.647   9.0443   10.903   5.2534   9.0331   6.4413   14.618   9.0787   24.268   11.623   31.026   13.860 0.000000 0.000000 
1 1 1   29   10    1 o   94.304   2.7525   90.293   5.0757   87.661   8.0069   92.061   6.5629   93.042   4.3028   95.565   3.4337 -2.522850 5.504982 
1 1 1   29   10    2 o   92.076   3.5182   87.552   6.1581   81.783   10.278   90.783   7.6918   89.413   5.7472   94.739   4.0595 -5.326187 7.036332 
1 1 1   29   10    3 o   62.934   3.5899   40.188   4.5019   38.702   6.0677   42.007   6.7147   61.680   4.9187   64.189   5.2304 -2.508568 7.179872 
1 1 1   29   10    4 o   27.498   6.4997   7.6629   4.2163   6.4861   5.8248   8.9583   6.1111   25.878   9.0764   29.119   9.3062 -3.241171 12.99950 
1 1 1   29   10    5 o   75.723   3.1699   58.352   4.7808   60.461   6.5478   55.944   6.9967   77.251   4.2380   74.195   4.7150 3.055801 6.339769 
1 1 1   29   10    6 o   86.599   2.8681   75.464   4.9243   90.487   7.2448   62.565   6.7134   94.621   3.8283   78.578   4.2718 16.04347 5.736264 
1 1 1   29   10    7 o   91.516   2.7514   84.737   4.9111   84.919   6.2914   84.452   7.8575   91.755   3.4284   91.276   4.3043 0.4784775 5.502766 
1 1 1   29   10    8 o   66.176   3.0655   44.464   4.0384   44.784   5.4666   44.079   5.9918   66.486   4.1111   65.865   4.5486 0.6210175 6.131079 
1 1 1   29   10    9 o   73.769   2.7400   55.264   4.0316   58.820   5.6383   51.542   5.7670   76.246   3.6974   71.292   4.0446 4.954269 5.479939 
1 1 1   29   10   10 o   95.248   2.5899   91.484   4.8571   89.582   6.3074   94.256   7.6135   94.137   3.3501   96.360   3.9506 -2.222336 5.179792 
1 1 1   29   10   11 o   28.726   5.7687   9.2262   3.5712   11.384   4.7618   6.4521   5.3989   32.210   7.5209   25.243   8.7493 6.967115 11.53749 
1 1 1   29   10   12 o  143.658   2.7171  208.554   7.3720  206.009   9.0241  213.660   12.782  142.729   3.1613  144.588   4.4201 -1.859604 5.434263 
1 1 1   29   10   13 f   49.908   3.5421   25.523   3.5192   22.467   4.7669   29.183   5.2172   46.616   5.1129   53.200   4.9035 -6.583103 7.084187 
1 1 1   29   10   14 o   85.733   2.6402   74.872   4.5158   72.780   6.1401   77.338   6.6648   84.478   3.6341   86.989   3.8309 -2.511192 5.280376 
1 1 1   29   10   15 o   40.543   4.2848   17.300   3.4451   16.564   4.5487   18.289   5.2761   39.657   5.7350   41.429   6.3676 -1.771252 8.569517 
1 1 1   29   10   16 o   51.874   3.5822   28.212   3.7083   29.833   5.1965   26.529   5.2935   53.488   4.8576   50.259   5.2662 3.229446 7.164438 
1 1 1   29   10   17 o   60.888   3.1990   38.444   3.8775   33.643   5.3407   43.795   5.6387   56.785   4.7026   64.990   4.3381 -8.204689 6.397921 
1 1 1   29   10   18 o   50.608   3.6429   27.296   3.6560   30.780   5.1294   23.699   5.2122   54.130   4.7381   47.086   5.5347 7.043419 7.285770 
1 1 1   29   10   19 o   83.332   3.2100   74.232   5.0266   77.140   6.2225   68.768   8.5279   86.469   3.5981   80.195   5.3170 6.273773 6.420006 
1 1 1   29   10   20 o   37.951   7.3087   16.996   4.7572   15.507   5.2631   23.647   11.120   36.289   7.5062   39.614   12.543 -3.325150 14.61738 
1 1 1   29   10   21 o   66.908   6.3599   61.485   6.8078   73.666   8.3769   37.792   11.683   82.617   5.0698   51.199   11.666 31.41835 12.71971 
1 1 1   29   10   22 o   27.847   7.1026   10.500   4.7450   10.984   5.2682   8.4153   10.922   29.279   8.4982   26.415   11.383 2.864349 14.20520 
1 1 1   29   10   23 o   33.382   8.4476   18.292   7.0042   14.772   8.8949   24.037   11.363   30.357   11.158   36.408   12.686 -6.050488 16.89515 
1 1 1   29   10   24 o   45.176   7.5632   34.207   7.4747   43.042   9.5727   20.405   11.964   58.086   8.2401   32.267   12.685 25.81966 15.12646 
1 1 1   29   11    0 o   45.230   8.1720   25.090   6.3752   27.861   8.7606   21.969   9.2948   49.400   10.004   41.060   12.924 0.000000 0.000000 
1 1 1   29   11    1 o   29.211   6.4447   8.8896   4.2895   6.0409   6.0035   11.861   6.1310   25.506   9.1874   32.916   9.0404 -7.410059 12.88940 
1 1 1   29   11    2 o   81.215   3.8247   64.825   5.9265   75.863   10.336   59.418   7.2337   85.971   6.0113   76.460   4.7304 9.510536 7.649361 
1 1 1   29   11    3 o   52.997   8.0280   33.060   7.8333   26.154   13.991   36.213   9.4539   47.186   13.899   58.807   8.0381 -11.62034 16.05591 
1 1 1   29   11    4 o   73.000   2.7170   53.912   3.9594   57.893   5.6153   49.975   5.5838   75.709   3.7084   70.290   3.9720 5.418831 5.434070 
1 1 1   29   11    5 o   98.748   2.4060   98.300   4.7509   95.921   6.6444  100.789   6.7956   97.525   3.4065   99.971   3.3988 -2.446327 4.812087 
1 1 1   29   11    6 o   53.910   3.6200   29.606   3.8958   29.138   5.3320   30.141   5.7060   53.480   4.9850   54.339   5.2504 -0.8585014 7.239969 
1 1 1   29   11    7 o  154.051   2.2935  239.215   7.0644  234.802   9.8540  243.882   10.133  152.595   3.2288  155.506   3.2580 -2.910828 4.586950 
1 1 1   29   11    8 o   79.877   2.7284   64.879   4.3421   60.839   6.2860   68.565   6.0048   77.435   4.0589   82.319   3.6472 -4.884300 5.456849 
1 1 1   29   11    9 o   48.622   3.8420   24.263   3.7278   22.118   5.1456   26.633   5.4082   46.336   5.5525   50.909   5.3116 -4.573101 7.683963 
1 1 1   29   11   10 o   21.064   5.8078   3.1637   3.5383   2.1321   4.8049   4.3861   5.2301   19.541   7.9075   22.587   8.5085 -3.046112 11.61567 
1 1 1   29   11   11 o   23.810   5.7524   4.9354   3.6420   9.4851   5.1786   0.4831   5.1228   29.237   8.4062   18.383   7.8548 10.85374 11.50489 
1 1 1   29   11   12 o   94.643   2.8150   92.282   5.0272   94.263   6.2038   88.493   8.5793   96.460   3.2157   92.825   4.6212 3.634781 5.629943 
1 1 1   29   11   13 o   74.888   2.8528   58.332   4.1604   62.187   5.4214   52.810   6.4887   78.173   3.4676   71.602   4.5311 6.571213 5.705653 
1 1 1   29   11   14 o   93.350   2.5145   88.861   4.6915   84.490   6.5671   93.416   6.7046   90.979   3.6091   95.721   3.5022 -4.742149 5.029008 
1 1 1   29   11   15 o   31.039   5.7037   11.032   3.5819   9.6885   4.9066   12.566   5.2411   29.010   8.1321   33.068   8.0000 -4.058441 11.40750 
1 1 1   29   11   16 o   33.051   6.2706   14.176   4.3559   8.1511   7.8946   16.813   5.2228   27.349   10.410   38.754   6.9944 -11.40467 12.54121 
1 1 1   29   11   17 f   31.094   5.0934   11.170   3.5334   18.319   4.9562   3.7809   5.0389   41.272   6.0043   20.917   8.2293 20.35557 10.18686 
1 1 1   29   11   18 o   28.029   5.7688   9.3409   3.4310   8.2219   4.6783   10.643   5.0468   26.314   8.0995   29.744   8.2167 -3.430515 11.53754 
1 1 1   29   11   19 o   42.795   5.5056   20.733   4.3177   19.556   5.2323   23.243   7.6439   42.214   6.1975   43.377   9.1016 -1.162956 11.01125 
1 1 1   29   11   20 o   39.383   7.1335   17.877   4.5373   16.252   4.9625   26.160   11.203   37.459   6.8811   41.306   12.498 -3.846783 14.26699 
1 1 1   29   11   21 o   35.400   7.0986   16.600   4.5495   16.168   5.0105   18.628   10.858   37.003   7.0246   33.797   12.338 3.205612 14.19726 
1 1 1   29   11   22 o   53.372   6.7516   39.120   6.1096   42.147   7.2835   31.935   11.223   61.374   5.9337   45.371   12.130 16.00333 13.50323 
1 1 1   29   11   23 o   32.748   8.4263   17.813   7.0559   14.241   9.0804   23.257   11.210   29.702   11.205   35.794   12.588 -6.091932 16.85255 
1 1 1   29   11   24 o   24.876   7.4909   9.6218   6.7723   12.079   8.4793   5.2922   11.255   26.897   10.646   22.855   10.541 4.042181 14.98175 
1 1 1   29   12    0 o   74.913   4.2470   57.421   6.1748   55.344   7.9659   60.548   9.7736   73.393   5.4879   76.434   6.4832 0.000000 0.000000 
1 1 1   29   12    1 o   55.140   4.3243   31.476   4.5551   30.384   7.5852   32.092   5.6966   54.157   7.0030   56.123   5.0751 -1.966110 8.648667 
1 1 1   29   12    2 o   90.886   2.5378   83.379   4.6090   78.815   6.4683   88.086   6.5692   88.343   3.6609   93.430   3.5156 -5.086845 5.075596 
1 1 1   29   12    3 o   78.793   3.1605   63.018   4.7851   62.972   7.9488   63.044   5.9925   78.609   5.0559   78.978   3.7938 -0.3687592 6.321014 
1 1 1   29   12    4 o   58.478   3.9999   35.197   4.4693   34.451   7.4701   35.613   5.5777   57.779   6.4643   59.177   4.7128 -1.397179 7.999863 
1 1 1   29   12    5 o   25.037   6.0416   6.1463   3.6798   7.8792   5.2284   4.4454   5.1801   27.274   8.5964   22.800   8.4915 4.474606 12.08319 
1 1 1   29   12    6 o   70.284   2.7946   49.987   3.9252   48.061   5.4249   52.102   5.6866   68.869   3.9386   71.699   3.9656 -2.830612 5.589108 
1 1 1   29   12    7 o  104.406   2.3103  109.961   4.8210  113.947   6.9740  106.313   6.6719  106.211   3.2831  102.601   3.2514 3.609741 4.620626 
1 1 1   29   12    8 o   94.750   2.4815   90.430   4.6780   95.169   7.0491   86.701   6.2535   96.914   3.6368   92.586   3.3772 4.328697 4.963016 
1 1 1   29   12    9 o   65.577   2.9312   43.429   3.8275   38.604   5.1689   49.286   5.6951   61.563   4.1981   69.592   4.0918 -8.029266 5.862319 
1 1 1   29   12   10 o   78.227   2.5755   62.228   4.0180   63.950   5.5276   60.297   5.8508   79.428   3.4797   77.026   3.7979 2.401237 5.150931 
1 1 1   29   12   11 o  111.754   2.3292  126.734   5.1954  124.395   7.5511  128.836   7.1592  110.720   3.4100  112.788   3.1737 -2.068794 4.658416 
1 1 1   29   12   12 o   60.160   3.1369   36.507   3.7376   31.413   4.9087   43.535   5.7658   55.261   4.4414   65.060   4.4312 -9.798489 6.273828 
1 1 1   29   12   13 o   49.835   3.5750   26.108   3.5141   28.026   4.7207   23.725   5.2627   52.101   4.5304   47.570   5.5315 4.530685 7.149995 
1 1 1   29   12   14 o   73.128   3.0997   54.480   4.4773   50.829   5.8165   59.789   7.0142   70.287   4.1377   75.970   4.6164 -5.682861 6.199347 
1 1 1   29   12   15 o   35.469   4.9172   14.155   3.3599   13.352   4.8745   14.881   4.6377   34.285   7.3235   36.654   6.5638 -2.369465 9.834491 
1 1 1   29   12   16 f   33.932   6.0077   15.028   4.3288   7.3112   7.7174   18.570   5.2288   26.393   10.229   41.472   6.3040 -15.07884 12.01538 
1 1 1   29   12   17 o   30.733   5.4666   11.228   3.5283   15.679   4.9922   6.7852   4.9874   37.106   6.9832   24.360   8.4125 12.74687 10.93320 
1 1 1   29   12   18 o   36.634   5.1332   15.526   3.6274   15.702   5.1039   15.345   5.1562   36.910   7.1699   36.359   7.3479 0.5508003 10.26641 
1 1 1   29   12   19 o   20.589   6.0645   3.2129   4.0416   4.0787   4.9181   1.4121   7.0931   20.715   8.1363   20.463   8.9950 0.2517300 12.12890 
1 1 1   29   12   20 f   42.106   6.7767   22.395   4.7448   21.819   5.3090   24.683   10.577   44.299   5.9922   39.913   12.157 4.385418 13.55332 
1 1 1   29   12   21 o   28.227   7.1328   10.115   4.4233   9.6745   4.8823   12.131   10.449   27.672   8.2259   28.782   11.655 -1.110201 14.26565 
1 1 1   29   12   22 o   32.284   6.0505   16.435   4.0802   18.191   4.4107   6.0161   10.743   40.425   5.4554   24.143   10.801 16.28203 12.10093 
1 1 1   29   12   23 o   22.515   7.1283   4.1149   6.8345   7.5776   8.6519  -1.6319   11.146   24.225   10.274   20.805   9.8837 3.419157 14.25655 
1 1 1   29   13    0 o   18.021   7.8614   2.4043   5.1889   0.2783   6.4164   6.4227   8.8213   14.546   9.4619   21.495   12.557 0.000000 0.000000 
1 1 1   29   13    1 o   96.048   2.4363   93.114   4.6791   94.091   6.6991   92.183   6.5384   96.533   3.4698   95.562   3.4210 0.9711151 4.872681 
1 1 1   29   13    2 o  100.507   2.4151  101.984   4.8547  102.228   6.8623  101.739   6.8687  100.629   3.4097  100.384   3.4212 0.2441635 4.830212 
1 1 1   29   13    3 o  121.608   2.2497  149.076   5.4675  141.073   7.6428  157.464   7.8247  118.251   3.2316  124.966   3.1308 -6.714699 4.499427 
1 1 1   29   13    4 o  112.285   2.8748  127.312   5.8894  129.477   10.863  126.411   7.0089  112.626   4.8226  111.945   3.1305 0.6814346 5.749575 
1 1 1   29   13    5 o   88.275   3.0031   83.082   4.9350   67.423   8.2113   91.936   6.1746   81.137   5.0601   95.413   3.2357 -14.27616 6.006232 
1 1 1   29   13    6 o   57.038   4.0529   35.467   4.2787   27.729   7.0797   39.919   5.3704   51.464   6.8783   62.613   4.2886 -11.14913 8.105760 
1 1 1   29   13    7 o   61.558   3.0669   38.564   3.7581   43.890   5.4397   33.700   5.1981   65.669   4.1417   57.447   4.5243 8.222782 6.133744 
1 1 1   29   13    8 o   56.678   3.1834   32.838   3.6065   34.194   5.1100   31.492   5.0907   57.868   4.4153   55.489   4.5871 2.378750 6.366805 
1 1 1   29   13    9 o   61.518   2.9832   38.570   3.6572   34.282   5.0684   43.227   5.2824   57.910   4.3761   65.127   4.0555 -7.217556 5.966372 
1 1 1   29   13   10 o   35.941   4.8409   14.186   3.3686   16.815   4.6420   11.262   4.8960   40.142   5.7820   31.740   7.7657 8.402136 9.681779 
1 1 1   29   13   11 o   41.631   4.0936   18.253   3.3923   19.230   4.6694   17.161   4.9365   42.930   5.4384   40.332   6.1199 2.598034 8.187139 
1 1 1   29   13   12 o   66.829   3.1807   47.274   4.0850   51.361   5.2584   41.053   6.4877   70.899   3.7084   62.759   5.1688 8.140049 6.361445 
1 1 1   29   13   13 o   61.862   3.2043   39.621   3.9592   40.401   5.4949   38.780   5.7095   62.558   4.3918   61.166   4.6672 1.391777 6.408673 
1 1 1   29   13   14 o   25.554   5.8871   7.3918   3.5254   9.0276   4.8244   5.5173   5.1644   27.912   8.1424   23.196   8.5047 4.715414 11.77411 
1 1 1   29   13   15 o   31.761   5.9773   11.826   3.7941   11.547   4.8224   12.278   6.1465   31.612   7.6902   31.909   9.1528 -0.2966747 11.95464 
1 1 1   29   13   16 o   29.521   6.5191   11.094   4.7058   4.6515   7.7111   14.918   5.9402   23.811   9.8755   35.231   8.5129 -11.42001 13.03825 
1 1 1   29   13   17 o   45.154   4.1986   22.197   3.7438   18.192   5.2260   26.420   5.3660   40.649   6.4282   49.659   5.4028 -9.010170 8.397120 
1 1 1   29   13   18 o   23.173   6.1469   2.7063   3.9984  -1.7501   4.8205   12.534   7.1584   15.420   7.0282   30.926   10.087 -15.50625 12.29384 
1 1 1   29   13   19 o   36.204   5.9809   16.689   4.1352   17.646   5.0018   14.623   7.3504   39.727   6.2953   32.681   10.171 7.045715 11.96178 
1 1 1   29   13   20 o   30.917   7.0020   13.169   4.5633   13.405   5.0953   12.214   10.257   32.959   7.8344   28.875   11.607 4.084452 14.00394 
1 1 1   29   13   21 o   27.533   6.7594   10.555   4.3765   11.301   4.8404   7.2131   10.244   29.916   7.9516   25.150   10.933 4.766567 13.51872 
1 1 1   29   13   22 o   20.886   6.2383   4.2142   4.3532   5.9761   4.7644  -4.6905   10.711   22.114   8.1620   19.658   9.4364 2.455379 12.47659 
1 1 1   29   13   23 o   20.047   9.6029   0.0000   0.0000  ?   ?   -1.6773   10.948  ?   ?    20.047   9.6029      ?      ? 
1 1 1   29   14    0 o   65.106   7.5338   55.851   6.3282   62.841   7.2787   34.205   12.808   78.457   4.6731   51.756   14.325 0.000000 0.000000 
1 1 1   29   14    1 o   86.008   2.5836   74.581   4.4155   77.829   6.6899   72.074   5.8775   87.609   3.8180   84.406   3.4817 3.203186 5.167138 
1 1 1   29   14    2 o   49.237   3.8185   24.995   3.7454   22.550   5.3043   27.426   5.2894   46.759   5.6719   51.715   5.1140 -4.955181 7.636974 
1 1 1   29   14    3 o   56.232   3.4419   32.310   3.8665   34.506   5.5870   30.292   5.3565   58.078   4.8099   54.387   4.9245 3.691139 6.883740 
1 1 1   29   14    4 o   40.071   4.1387   16.407   3.2958   14.480   4.3891   18.899   4.9907   37.403   5.8673   42.738   5.8387 -5.335381 8.277383 
1 1 1   29   14    5 o   83.753   3.1497   69.272   4.8570   77.624   9.0121   65.852   5.7661   86.893   5.1857   80.613   3.5764 6.279892 6.299423 
1 1 1   29   14    6 o   38.688   4.6290   16.074   3.4381   12.622   4.8721   19.498   4.8524   33.945   7.3826   43.431   5.5864 -9.485752 9.258008 
1 1 1   29   14    7 o   78.609   2.5394   62.802   3.9815   57.482   5.6261   68.139   5.6353   75.221   3.7398   81.997   3.4363 -6.776352 5.078762 
1 1 1   29   14    8 o   58.205   3.0948   34.670   3.6022   34.124   5.0501   35.237   5.1396   57.739   4.3732   58.671   4.3801 -0.9321060 6.189509 
1 1 1   29   14    9 o   77.926   2.5287   61.798   3.9403   60.458   5.5724   63.138   5.5724   77.066   3.6153   78.786   3.5364 -1.719337 5.057364 
1 1 1   29   14   10 o   29.905   6.1030   10.576   3.8571   7.9756   6.6588   11.889   4.7318   27.226   9.6888   32.585   7.4239 -5.358725 12.20606 
1 1 1   29   14   11 o   19.068   5.6153   0.4800   3.9312  -5.5720   6.1614   4.6353   5.1054   15.811   7.4462   22.326   8.4072 -6.515514 11.23064 
1 1 1   29   14   12 o   43.688   4.4358   19.968   3.8386   17.323   5.0357   23.637   5.9304   40.313   6.2458   47.064   6.3004 -6.751419 8.871592 
1 1 1   29   14   13 f   31.765   5.5700   11.707   3.5607   9.3603   5.0381   14.049   5.0331   28.353   8.3368   35.177   7.3889 -6.823669 11.13991 
1 1 1   29   14   14 o   52.447   3.7388   29.166   3.8763   24.178   5.4548   34.255   5.5093   47.657   5.7229   57.236   4.8128 -9.579346 7.477627 
1 1 1   29   14   15 o   41.529   4.6463   19.017   3.7577   16.727   5.1694   21.584   5.4719   38.431   6.9833   44.626   6.1308 -6.195095 9.292636 
1 1 1   29   14   16 o   30.533   7.1781   12.623   5.3499   6.1977   10.538   14.853   6.2096   26.352   11.263   34.714   8.9019 -8.361490 14.35623 
1 1 1   29   14   17 o   43.627   4.6306   21.105   4.0142   20.981   5.3852   21.261   6.0217   43.733   6.1570   43.521   6.9182 0.2117691 9.261209 
1 1 1   29   14   18 o   41.207   5.6331   20.966   4.2397   22.449   5.2226   18.099   7.2606   45.267   5.7686   37.147   9.6773 8.120689 11.26620 
1 1 1   29   14   19 o   60.935   6.2815   0.0000   0.0000  ?   ?    41.824   7.6552  ?   ?    60.935   6.2815      ?      ? 
1 1 1   29   14   20 o   23.033   6.8476   4.7894   4.5146   4.0901   5.0480   7.5840   10.091   20.444   8.1743   25.621   10.988 -5.176422 13.69523 
1 1 1   29   14   21 o   37.776   6.7763   19.796   4.5788   19.658   5.1106   20.354   10.308   41.393   6.1733   34.159   12.065 7.234631 13.55259 
1 1 1   29   14   22 o   29.280   7.1386   12.286   4.5168   11.736   4.9879   14.791   10.647   29.768   8.1446   28.793   11.726 0.9749641 14.27730 
1 1 1   29   15    0 o   75.430   4.1927   62.126   5.8270   71.084   7.4491   48.001   9.3535   83.515   4.4870   67.346   7.0838 0.000000 0.000000 
1 1 1   29   15    1 o   21.935   5.7773   4.0901   3.4425   2.6067   4.8465   5.6007   4.8905   20.105   8.0196   23.765   8.3185 -3.660604 11.55468 
1 1 1   29   15    2 o   68.729   2.8400   48.100   3.8973   44.892   5.5070   51.319   5.5163   66.392   4.1473   71.066   3.8811 -4.674194 5.680090 
1 1 1   29   15    3 o  124.339   2.4549  156.276   6.0977  165.293   8.8731  148.208   8.3939  127.729   3.4734  120.950   3.4700 6.779724 4.909702 
1 1 1   29   15    4 o   48.311   4.0845   24.193   3.9443   24.754   5.6946   23.676   5.4684   48.832   5.8308   47.790   5.7214 1.042591 8.168982 
1 1 1   29   15    5 f   57.837   4.1611   33.473   4.3732   38.080   8.3116   31.710   5.1427   60.053   6.9202   55.622   4.6229 4.431484 8.322238 
1 1 1   29   15    6 o   86.861   2.4996   76.945   4.3203   72.441   6.3148   80.907   5.9237   84.381   3.7418   89.340   3.3152 -4.959068 4.999201 
1 1 1   29   15    7 o   34.156   5.3046   12.705   3.5373   16.798   5.3471   9.5192   4.7170   39.179   7.0836   29.134   7.8979 10.04562 10.60920 
1 1 1   29   15    8 o   26.666   5.5945   7.7125   3.5154   3.0928   5.0700   11.990   4.8786   20.643   8.2124   32.690   7.5994 -12.04646 11.18909 
1 1 1   29   15    9 f   36.007   5.2718   14.435   3.6686   13.033   5.0236   16.037   5.3700   34.035   7.5774   37.978   7.3315 -3.943523 10.54361 
1 1 1   29   15   10 o   37.860   5.2655   16.076   3.8851   13.425   5.6530   18.448   5.3484   34.143   8.3388   41.578   6.4317 -7.435452 10.53104 
1 1 1   29   15   11 o   42.428   4.3312   19.189   3.6702   19.476   5.0866   18.877   5.3009   42.838   5.9370   42.018   6.3079 0.8200607 8.662406 
1 1 1   29   15   12 o   24.710   5.6769   6.8215   3.2306   7.9485   4.6556   5.7749   4.4867   26.299   8.0767   23.121   7.9796 3.177986 11.35373 
1 1 1   29   15   13 o   25.127   5.8632   7.1541   3.4203   6.9387   4.8007   7.3761   4.8743   24.812   8.2603   25.442   8.3233 -0.6292820 11.72646 
1 1 1   29   15   14 o   46.949   4.0785   23.841   3.7839   27.589   5.3260   20.020   5.3768   50.996   5.2221   42.902   6.2664 8.093403 8.157047 
1 1 1   29   15   15 o   53.749   6.4892   37.605   5.1339   29.837   11.306   39.623   5.7623   46.168   12.098   61.329   4.6978 -15.16125 12.97830 
1 1 1   29   15   16 o   16.472   5.4791  -4.1208   4.5258 -21.9080   10.602  -0.1574   5.0047   16.028   8.0043   16.916   7.4842 -0.8879833 10.95822 
1 1 1   29   15   17 o   27.797   6.3513   9.7450   4.2774   13.194   5.8189   5.6902   6.3090   32.357   8.7722   23.236   9.1871 9.120943 12.70253 
1 1 1   29   15   18 f   41.534   6.8238   23.730   4.7874   24.388   5.3338   21.006   10.858   47.053   5.6679   36.015   12.415 11.03734 13.64767 
1 1 1   29   15   19 o   20.603   6.0603   3.3720   3.9525   2.4033   4.8867   5.2046   6.7211   18.614   7.7994   22.592   9.2780 -3.977737 12.12070 
1 1 1   29   15   20 o   26.218   7.0469   8.0001   4.2528   6.5119   4.7259   14.337   9.7518   22.847   8.1592   29.589   11.492 -6.741833 14.09381 
1 1 1   29   15   21 o   22.183   6.3076   5.8745   4.2942   7.4452   4.7717  -0.8153   9.8477   23.978   8.2336   20.388   9.5577 3.590590 12.61517 
1 1 1   29   16    0 o   41.126   7.3502   20.601   4.9047   20.669   5.9384   20.454   8.6997   43.275   7.4713   38.976   12.660 0.000000 0.000000 
1 1 1   29   16    1 f   67.813   2.8835   46.987   3.8893   46.191   5.7821   47.644   5.2562   67.212   4.3014   68.413   3.8415 -1.201950 5.767068 
1 1 1   29   16    2 o   53.338   3.5407   29.241   3.7703   30.894   5.5376   27.814   5.1477   54.721   5.0599   51.955   4.9541 2.766186 7.081307 
1 1 1   29   16    3 o   40.135   4.6663   17.017   3.6295   20.616   5.4279   14.107   4.8814   44.356   6.1185   35.914   7.0472 8.442001 9.332667 
1 1 1   29   16    4 o   44.489   3.8121   20.445   3.3601   16.884   4.5832   24.583   4.9406   40.227   5.6967   48.751   5.0671 -8.523941 7.624159 
1 1 1   29   16    5 o  102.694   2.3205  105.961   4.7178   86.740   6.3595  129.485   7.0355   92.365   3.4426  113.022   3.1124 -20.65663 4.640976 
1 1 1   29   16    6 o   68.247   4.0112   54.001   4.6584   37.502   8.4623   61.175   5.5800   59.023   7.1686   77.470   3.6014 -18.44699 8.022431 
1 1 1   29   16    7 o   47.624   3.8478   24.129   3.5936   20.522   5.3371   27.121   4.8606   44.061   6.0565   51.187   4.7478 -7.126404 7.695667 
1 1 1   29   16    8 o   37.307   5.2947   15.361   3.7384   14.494   4.7729   16.738   6.0130   36.253   6.8329   38.361   8.0899 -2.107346 10.58937 
1 1 1   29   16    9 o   52.050   3.7260   28.280   3.7065   28.105   4.6103   28.599   6.2327   52.167   4.4189   51.933   6.0006 0.2332039 7.452095 
1 1 1   29   16   10 o   35.479   5.5375   14.366   3.8139   15.296   5.6545   13.589   5.1659   36.475   7.9710   34.483   7.6888 1.991249 11.07494 
1 1 1   29   16   11 o   38.586   4.8980   16.516   3.6790   14.253   5.1591   18.857   5.2478   35.316   7.5273   41.855   6.2690 -6.538719 9.795981 
1 1 1   29   16   12 f   23.356   5.9212   5.6188   3.5770   7.7112   5.1801   3.7118   4.9453   25.913   8.5805   20.800   8.1619 5.112970 11.84236 
1 1 1   29   16   13 o   29.711   5.9671   10.632   3.6832   10.821   4.7902   10.359   5.7606   30.277   7.8478   29.146   8.9909 1.130190 11.93415 
1 1 1   29   16   14 f   36.449   5.3840   15.523   3.7978   16.545   5.4532   14.560   5.2921   37.734   7.4920   35.164   7.7343 2.570164 10.76798 
1 1 1   29   16   15 o   43.601   5.2319   21.488   4.3688   20.084   5.5888   23.694   7.0052   42.544   6.5682   44.657   8.1455 -2.112194 10.46375 
1 1 1   29   16   16 o   31.355   7.1133   14.202   5.7832   4.0644   10.685   18.401   6.8775   24.620   10.909   38.091   9.1324 -13.47099 14.22666 
1 1 1   29   16   17 o   19.386   5.8769   2.2446   4.0256   3.2610   4.9539   0.2686   6.9075   19.595   7.9926   19.176   8.6180 0.4198399 11.75377 
1 1 1   29   16   18 o   40.486   5.3641   23.169   4.2535   33.946   5.5401   7.6944   6.6385   56.089   4.9387   24.883   9.5239 31.20568 10.72826 
1 1 1   29   16   19 o   57.541   9.4073   0.0000   0.0000  ?   ?    43.758   10.826  ?   ?    57.541   9.4073      ?      ? 
1 1 1   29   16   20 o   20.159   6.2613   2.8916   4.1906   3.1461   4.6508   1.7931   9.6623   18.793   7.7179   21.525   9.8617 -2.731613 12.52270 
1 1 1   29   16   21 o   22.204   6.4497   6.3646   4.3949   7.2011   4.8881   2.8360   10.040   23.085   8.2926   21.322   9.8808 1.762918 12.89947 
1 1 1   29   17    0 o   24.808   9.2699   8.7459   5.0357   7.6818   5.5828   13.390   11.664   21.929   10.779   27.687   15.084 0.000000 0.000000 
1 1 1   29   17    1 o   26.174   5.5009   6.7056   3.4088   12.568   5.1773   2.2190   4.5291   33.356   7.8770   18.992   7.6806 14.36383 11.00179 
1 1 1   29   17    2 o   27.577   5.7024   8.5876   3.3836   7.0289   4.8789   10.032   4.6965   25.357   8.3273   29.796   7.7928 -4.438402 11.40487 
1 1 1   29   17    3 o   50.051   3.6431   26.083   3.6333   25.837   5.3553   26.293   4.9456   49.742   5.3830   50.359   4.9104 -0.6166420 7.286197 
1 1 1   29   17    4 o   73.209   2.6337   54.754   3.8561   54.828   5.4734   54.681   5.4335   73.253   3.7360   73.165   3.7132 0.8828735E-01 5.267376 
1 1 1   29   17    5 o   74.477   2.6279   56.504   3.9031   50.849   5.3706   62.835   5.6822   70.499   3.8090   78.454   3.6214 -7.954659 5.255730 
1 1 1   29   17    6 o   46.224   4.8341   23.861   4.1811   19.973   6.4867   26.624   5.4687   42.040   8.0029   50.407   5.4245 -8.366611 9.668118 
1 1 1   29   17    7 o   43.134   4.2728   19.593   3.6601   18.481   4.8467   21.069   5.5835   41.822   5.7945   44.447   6.2811 -2.624630 8.545634 
1 1 1   29   17    8 o   20.741   5.7563   3.2289   3.5395   1.4135   4.8284   5.3376   5.2040   18.407   7.7345   23.074   8.5276 -4.667162 11.51266 
1 1 1   29   17    9 o   22.777   5.5331   4.2244   3.5015  -0.8452   4.7975   10.003   5.1221   16.335   7.2655   29.220   8.3470 -12.88483 11.06618 
1 1 1   29   17   10 o   34.515   5.2415   13.579   3.5108   13.131   4.8718   14.064   5.0638   33.923   7.3863   35.108   7.4386 -1.185940 10.48291 
1 1 1   29   17   11 o   62.218   3.1786   40.013   3.9351   35.070   5.3118   46.025   5.8582   57.946   4.5835   66.491   4.4053 -8.544910 6.357249 
1 1 1   29   17   12 o   26.874   6.3569   8.7843   4.1163   10.384   5.2873   6.3226   6.5587   29.298   8.5169   24.451   9.4393 4.847069 12.71370 
1 1 1   29   17   13 o   22.491   6.2027   4.7165   4.1095   7.0533   5.9042   2.5205   5.7236   24.865   9.0957   20.118   8.4356 4.746889 12.40530 
1 1 1   29   17   14 o   32.713   6.1435   13.245   4.1456   10.653   5.8357   15.885   5.8903   29.190   9.0584   36.236   8.3016 -7.045900 12.28705 
1 1 1   29   17   15 o   41.603   4.8258   19.211   3.8346   14.210   5.0343   26.124   5.9183   34.569   7.4925   48.637   6.0842 -14.06769 9.651647 
1 1 1   29   17   16 o   18.832   6.1665  -2.2701   5.6091  -8.3961   9.5216   0.9857   6.9415   17.994   8.6971   19.670   8.7444 -1.676100 12.33303 
1 1 1   29   17   17 o   20.795   6.0266   2.4191   3.9859  -0.8229   4.9563   8.3551   6.7065   16.011   7.2421   25.579   9.6350 -9.567446 12.05329 
1 1 1   29   17   18 o   28.450   6.3277   11.069   4.0152   11.877   4.8964   9.4106   7.0157   30.638   7.9309   26.262   9.8621 4.375532 12.65543 
1 1 1   29   17   19 o   26.917   5.2360   9.3357   4.0414   17.025   5.1222  -3.3457   6.5779   37.468   7.0934   16.366   7.7038 21.10151 10.47206 
1 1 1   29   17   20 o   30.000   8.0811   12.024   4.9579   12.024   4.9579  ?   ?    30.000   8.0811  ?   ?       ?      ? 
1 1 1   29   18    0 o   43.504   8.6130   20.917   5.1869   18.942   5.6905   30.617   12.610   40.809   7.7687   46.199   15.375 0.000000 0.000000 
1 1 1   29   18    1 o   35.077   5.3360   13.848   3.5774   13.863   4.6158   13.826   5.6610   35.464   6.7508   34.689   8.2656 0.7746353 10.67209 
1 1 1   29   18    2 o   37.702   4.8578   16.405   3.4465   21.911   4.7079   10.045   5.0592   45.830   5.1363   29.575   8.2469 16.25512 9.715618 
1 1 1   29   18    3 o   52.889   3.4113   28.952   3.5931   28.009   4.8327   30.118   5.3729   52.000   4.6468   53.777   4.9955 -1.776825 6.822579 
1 1 1   29   18    4 o   48.710   3.6783   24.774   3.5686   24.329   4.8164   25.316   5.3138   48.314   4.9846   49.107   5.4104 -0.7932320 7.356530 
1 1 1   29   18    5 f   50.831   3.5965   27.279   3.6124   29.360   4.8840   24.764   5.3677   53.200   4.5902   48.463   5.5380 4.737015 7.193009 
1 1 1   29   18    6 o   68.011   2.7778   45.181   3.6794   36.781   4.6169   59.802   6.0910   59.820   3.8590   76.202   3.9966 -16.38209 5.555597 
1 1 1   29   18    7 o   58.034   4.3047   37.193   4.5573   32.981   8.0162   39.204   5.5397   54.653   7.3337   61.415   4.5101 -6.761734 8.609492 
1 1 1   29   18    8 o   58.751   3.6575   35.630   4.2268   32.676   5.4236   40.201   6.7458   55.886   4.8524   61.617   5.4739 -5.731739 7.315030 
1 1 1   29   18    9 o   45.961   3.9947   22.604   3.6548   24.130   5.0670   20.948   5.2768   47.752   5.3054   44.169   5.9734 3.583733 7.989356 
1 1 1   29   18   10 o   55.979   3.3123   32.881   3.7028   32.508   5.0868   33.302   5.4002   55.708   4.5656   56.250   4.8001 -0.5418854 6.624634 
1 1 1   29   18   11 o   22.603   5.8188   5.5023   3.4006   5.2898   4.5853   5.7620   5.0694   22.178   8.0252   23.028   8.4278 -0.8502083 11.63751 
1 1 1   29   18   12 o   39.217   4.9072   17.396   3.6991   22.574   5.4077   12.843   5.0711   45.560   5.9347   32.873   7.8169 12.68690 9.814471 
1 1 1   29   18   13 o   25.772   6.0563   7.3711   3.8195   3.8575   5.0813   11.935   5.7914   20.674   8.2225   30.871   8.8940 -10.19732 12.11255 
1 1 1   29   18   14 o   35.918   5.6802   15.847   3.9415   14.778   6.1030   16.611   5.1626   34.132   8.8633   37.704   7.1064 -3.572758 11.36043 
1 1 1   29   18   15 o   24.635   6.5219   7.4775   4.3769   8.4984   5.7628   6.0857   6.7284   25.817   9.0306   23.453   9.4122 2.364302 13.04384 
1 1 1   29   18   16 o   21.965   6.7753   3.4327   5.4445   2.9818   9.3170   3.6665   6.7093   22.622   10.092   21.308   9.0430 1.313383 13.55051 
1 1 1   29   18   17 o   20.422   5.7760   3.3727   4.1178   7.5847   5.1192  -4.3482   6.9309   24.377   8.5128   16.467   7.8090 7.910246 11.55202 
1 1 1   29   18   18 o   48.716   4.5864   25.708   4.3002   20.832   5.2766   35.349   7.4203   42.609   6.1919   54.822   6.7675 -12.21344 9.172744 
1 1 1   29   18   19 o   30.185   6.4328   12.805   4.0705   12.372   4.9552   13.704   7.1377   30.605   8.0046   29.766   10.072 0.8387165 12.86556 
1 1 1   29   19    0 o   37.606   5.9030   27.284   5.6512   38.320   6.4547  -8.9525   11.696   60.385   5.4273   14.827   10.485 0.000000 0.000000 
1 1 1   29   19    1 o   85.337   2.8156   74.748   4.7624   73.128   6.2985   76.910   7.2771   84.413   3.7308   86.261   4.2181 -1.848366 5.631217 
1 1 1   29   19    2 o   45.913   4.2441   22.504   3.8691   22.327   5.1692   22.730   5.8345   45.884   5.6329   45.943   6.3497 -0.5880356E-01 8.488104 
1 1 1   29   19    3 o   31.167   5.6934   11.299   3.6082   9.2542   5.0527   13.427   5.1542   28.165   8.3674   34.170   7.7230 -6.005014 11.38677 
1 1 1   29   19    4 o   27.136   6.1651   8.4344   3.7505   7.6555   4.9124   9.5229   5.8070   25.866   8.3516   28.406   9.0711 -2.540482 12.33015 
1 1 1   29   19    5 o   24.257   6.0937   6.3989   3.7129   6.9271   4.9067   5.6914   5.6792   24.840   8.3510   23.675   8.8766 1.165348 12.18736 
1 1 1   29   19    6 o   37.197   4.8562   15.285   3.5274   13.209   4.8453   17.624   5.1450   34.024   7.3299   40.371   6.3722 -6.346554 9.712467 
1 1 1   29   19    7 o   31.377   6.1410   13.024   4.2294   6.0282   7.8067   15.930   5.0319   25.168   10.123   37.586   6.9556 -12.41813 12.28201 
1 1 1   29   19    8 o   26.267   5.8917   8.1469   3.4757   7.7003   4.9213   8.5914   4.9095   25.637   8.3634   26.898   8.3007 -1.261621 11.78340 
1 1 1   29   19    9 o   51.667   3.4797   28.241   3.5822   25.226   4.9999   31.420   5.1349   48.710   5.1324   54.625   4.7001 -5.915562 6.959299 
1 1 1   29   19   10 o   39.349   4.3775   16.938   3.4440   17.490   4.9136   16.405   4.8287   40.006   6.1411   38.691   6.2400 1.314590 8.755070 
1 1 1   29   19   11 o   20.814   5.7775   3.9201   3.5123   5.0659   5.2526   2.9934   4.7237   22.182   8.4770   19.446   7.8522 2.736338 11.55492 
1 1 1   29   19   12 o   18.188   5.4467   1.4592   3.5111  -0.6663   5.1660   3.2840   4.7867   16.661   7.4712   19.715   7.9277 -3.054087 10.89340 
1 1 1   29   19   13 o   25.430   6.0372   8.0183   3.7138   9.7588   5.0485   5.9658   5.4824   27.900   8.3792   22.960   8.6936 4.940117 12.07433 
1 1 1   29   19   14 o   17.727   5.5834   0.3912   3.8936   1.0122   4.8172  -0.7791   6.6126   17.283   7.5048   18.172   8.2689 -0.8896561 11.16674 
1 1 1   29   19   15 o   50.574   4.3566   27.675   4.3191   23.416   5.4852   34.624   7.0064   45.796   5.9888   55.352   6.3290 -9.555523 8.713283 
1 1 1   29   19   16 o   24.458   6.2690   7.6580   3.8461   7.5904   4.7141   7.7926   6.6512   24.396   8.1854   24.520   9.4974 -0.1232586 12.53800 
1 1 1   29   19   17 o   18.499   5.8451   0.9132   4.3627   0.0667   5.7283   2.0824   6.7321   17.324   7.8134   19.674   8.6954 -2.350607 11.69015 
1 1 1   29   19   18 o   27.912   6.0890   11.423   4.0056   13.705   4.9798   7.2403   6.7421   32.531   7.7529   23.293   9.3911 9.238617 12.17790 
1 1 1   29   20    0 o   35.840   8.2454   21.586   6.1033   25.546   7.0661   9.9500   12.111   47.643   8.0230   24.037   14.408 0.000000 0.000000 
1 1 1   29   20    1 o   16.577   5.3022  -1.5943   3.7406  -1.8525   5.0186  -1.2715   5.6108   15.911   7.2304   17.244   7.7574 -1.332417 10.60450 
1 1 1   29   20    2 o   28.714   5.7870   9.9150   3.6405   12.531   4.8396   6.5057   5.5253   32.988   7.5027   24.440   8.8128 8.547882 11.57392 
1 1 1   29   20    3 o   21.630   5.7595   4.5667   3.4090   5.3273   4.7509   3.7593   4.8945   22.526   8.1671   20.733   8.1231 1.792776 11.51896 
1 1 1   29   20    4 o   16.017   5.0353  -1.5728   3.3894  -5.0171   4.8281   1.7742   4.7594   13.590   6.4778   18.443   7.7106 -4.853674 10.07052 
1 1 1   29   20    5 o   45.298   3.9497   21.990   3.5775   21.981   5.1118   21.998   5.0084   45.256   5.6477   45.341   5.5230 -0.8538437E-01 7.899346 
1 1 1   29   20    6 o   30.989   5.6061   11.440   3.5076   10.049   4.9796   12.809   4.9417   28.930   8.2191   33.047   7.6262 -4.117249 11.21217 
1 1 1   29   20    7 o   22.567   6.4015   3.6234   4.0735   8.4004   7.6114   1.7060   4.8222   26.800   10.215   18.334   7.7179 8.465755 12.80295 
1 1 1   29   20    8 o   23.020   5.7852   5.8887   3.3552   5.2973   4.6686   6.5204   4.8253   22.188   8.0910   23.853   8.2711 -1.665392 11.57041 
1 1 1   29   20    9 o   21.401   5.5605   3.9037   3.5604  -1.3153   5.2325   8.4035   4.8587   16.387   7.4251   26.414   8.2792 -10.02661 11.12106 
1 1 1   29   20   10 o   51.749   3.6578   28.771   3.7636   28.027   5.5791   29.391   5.0984   50.923   5.4780   52.575   4.8487 -1.651844 7.315621 
1 1 1   29   20   11 o   31.541   5.5895   12.236   3.5253   11.102   5.2316   13.180   4.7712   29.795   8.4116   33.286   7.3630 -3.491074 11.17899 
1 1 1   29   20   12 o   25.201   5.6989   7.7866   3.4329   4.6542   4.9723   10.640   4.7454   21.103   8.2039   29.298   7.9124 -8.194447 11.39782 
1 1 1   29   20   13 o   19.660   6.0220   2.1993   4.0522   2.0714   4.8102   2.5118   7.5201   18.218   7.6904   21.102   9.2690 -2.884491 12.04392 
1 1 1   29   20   14 o   37.111   5.7030   16.712   4.0116   15.356   5.0678   18.987   6.5649   35.716   7.3464   38.505   8.7251 -2.789024 11.40598 
1 1 1   29   20   15 o   21.713   5.5420   4.6523   3.9267   10.198   4.9046  -5.2502   6.5535   27.929   8.2298   15.496   7.4245 12.43348 11.08393 
1 1 1   29   20   16 o   34.688   5.8416   14.110   3.8014   10.977   4.5717   21.131   6.8432   29.401   7.6882   39.976   8.7970 -10.57543 11.68310 
1 1 1   29   20   17 o   42.430   4.8661   18.321   3.7053   12.968   4.3138   33.382   7.2359   32.380   6.8696   52.481   6.8938 -20.10122 9.732247 
1 1 1   29   21    0 o   24.446   9.1880   9.2428   5.0011   8.2144   5.5297   13.864   11.721   22.233   10.756   26.660   14.899 0.000000 0.000000 
1 1 1   29   21    1 o   28.986   5.7850   10.081   3.5275   8.5421   4.9595   11.657   5.0181   26.720   8.3626   31.252   7.9956 -4.531935 11.56992 
1 1 1   29   21    2 o   33.698   5.1343   13.077   3.3521   14.517   4.9546   11.862   4.5520   35.457   7.2371   31.939   7.2847 3.518351 10.26856 
1 1 1   29   21    3 o   19.165   8.0569   0.0000   0.0000  ?   ?    2.0432   5.2436  ?   ?    19.165   8.0569      ?      ? 
1 1 1   29   21    4 o   62.611   4.3787   0.0000   0.0000  ?   ?    41.044   5.4831  ?   ?    62.611   4.3787      ?      ? 
1 1 1   29   21    5 f   41.824   4.6951   20.012   3.6869   14.305   5.2580   25.533   5.1712   34.789   7.7571   48.860   5.2919 -14.07097 9.390244 
1 1 1   29   21    6 o   75.785   2.7158   59.549   4.1151   60.824   5.9062   58.345   5.7369   76.562   3.8571   75.008   3.8242 1.553307 5.431554 
1 1 1   29   21    7 o   21.031   5.4114   3.9659   3.1993   0.4554   4.4275   7.8017   4.6281   16.530   7.1866   25.532   8.0925 -9.002211 10.82290 
1 1 1   29   21    8 o   36.668   4.5741   14.690   3.1671   7.3532   4.1290   25.176   4.9363   24.855   7.6007   48.481   5.0910 -23.62522 9.148131 
1 1 1   29   21    9 o   45.156   4.1023   22.665   3.6459   19.635   5.3590   25.275   4.9745   41.872   6.3991   48.440   5.1347 -6.567516 8.204532 
1 1 1   29   21   10 o   16.100   5.0849  -0.4951   3.3755  -1.7802   4.7802   0.7832   4.7674   15.134   6.9348   17.066   7.4388 -1.932269 10.16988 
1 1 1   29   21   11 o   16.888   5.3459  -0.1498   3.6843   0.4942   4.7430  -1.1297   5.8503   16.743   7.3578   17.032   7.7574 -0.2884922 10.69179 
1 1 1   29   21   12 o   25.821   5.9501   8.5452   3.9305   12.095   5.0869   3.2867   6.1916   31.042   8.1063   20.601   8.7121 10.44091 11.90016 
1 1 1   29   21   13 o   28.603   6.4932   11.080   4.0688   11.278   4.8022   10.577   7.6608   29.865   7.9120   27.340   10.298 2.525135 12.98634 
1 1 1   29   21   14 o   24.050   6.2428   6.9471   3.8477   4.9213   4.8136   10.532   6.4034   20.827   8.0770   27.272   9.5212 -6.445337 12.48566 
1 1 1   29   21   15 o   17.692   5.4651   1.4590   3.6661   2.5247   4.6805  -0.2325   5.8969   18.129   7.6163   17.254   7.8397 0.8750954 10.93017 
1 1 1   29   21   16 o   31.322   7.3133   12.687   4.2855   10.559   4.6821   23.673   10.641   27.940   7.9801   34.704   12.258 -6.763901 14.62667 
1 1 1   29   22    0 o   15.298   7.3363   0.2241   4.6409   0.0293   5.0523   1.2757   11.741   12.370   8.1822   18.226   12.179 0.000000 0.000000 
1 1 1   29   22    1 o   60.513   3.1324   38.491   3.7726   33.866   5.2706   43.350   5.4023   56.633   4.6533   64.394   4.1947 -7.760860 6.264873 
1 1 1   29   22    2 o   18.651   5.4586   2.0198   3.3840   0.1609   4.7605   3.9186   4.8114   16.785   7.3738   20.516   8.0507 -3.730927 10.91723 
1 1 1   29   22    3 o   40.236   4.6985   17.734   3.6209   13.356   4.7412   23.860   5.6088   33.800   7.2247   46.672   6.0087 -12.87185 9.396918 
1 1 1   29   22    4 o   41.521   4.2124   18.942   3.4839   17.354   4.9671   20.480   4.8878   39.607   6.2705   43.435   5.6265 -3.828262 8.424759 
1 1 1   29   22    5 o   29.744   5.6777   10.719   3.4484   12.051   5.1428   9.6309   4.6481   31.360   8.1329   28.129   7.9246 3.230127 11.35534 
1 1 1   29   22    6 o   33.864   5.3686   13.813   3.5285   13.266   5.3378   14.238   4.7024   32.806   8.1592   34.922   6.9795 -2.115742 10.73717 
1 1 1   29   22    7 o   28.101   4.7510   9.2756   3.5529  -1.4220   5.3595   17.662   4.7454   16.272   7.4148   39.930   5.9422 -23.65826 9.502046 
1 1 1   29   22    8 o   21.999   6.5452   4.3501   4.2182   3.0598   9.9756   4.6311   4.6549   23.137   10.378   20.860   7.9777 2.276546 13.09033 
1 1 1   29   22    9 o   30.928   5.2729   11.789   3.5479   6.0837   5.0671   17.276   4.9692   22.768   8.4146   39.087   6.3566 -16.31873 10.54570 
1 1 1   29   22   10 o   26.633   6.1784   8.8633   3.7650   7.3430   4.9074   11.038   5.8698   24.355   8.3511   28.911   9.1076 -4.556349 12.35681 
1 1 1   29   22   11 o   19.645   5.7800   2.2201   3.7753  -0.5167   4.8320   6.5087   6.0488   15.962   7.1890   23.327   9.0526 -7.364998 11.55990 
1 1 1   29   22   12 o   17.477   5.3718   0.3618   3.6029  -2.7732   4.7799   4.4866   5.4827   14.230   6.6686   20.725   8.4234 -6.495274 10.74359 
1 1 1   29   22   13 o   28.037   6.7533   9.0669   4.0161   6.5669   4.5946   17.163   8.2682   22.860   8.0568   33.213   10.840 -10.35259 13.50662 
1 1 1   29   22   14 o   18.683   5.9969   1.5511   4.2379   2.6833   4.6202  -4.4545   10.641   18.072   7.5785   19.293   9.2962 -1.221365 11.99388 
1 1 1   29   23    0 o   75.379   5.2648   67.921   6.0488   72.715   6.9128   52.257   12.495   83.905   4.1409   66.853   9.6811 0.000000 0.000000 
1 1 1   29   23    1 f   23.450   5.6879   6.3819   3.3225   4.1096   4.6459   8.7606   4.7534   20.331   7.9247   26.570   8.1613 -6.238491 11.37575 
1 1 1   29   23    2 o   21.678   5.6984   5.0565   3.3652   3.3119   4.7034   6.8864   4.8170   19.469   7.8461   23.888   8.2658 -4.419247 11.39671 
1 1 1   29   23    3 o   40.578   4.4414   18.285   3.5851   20.779   5.4010   16.320   4.7935   43.029   6.2760   38.126   6.2863 4.902752 8.882893 
1 1 1   29   23    4 o   15.378   4.9993  -1.9576   3.5431  -2.3124   4.8886  -1.5650   5.1423   14.940   6.9124   15.815   7.2244 -0.8749828 9.998663 
1 1 1   29   23    5 o   20.598   5.4390   3.9540   3.3128   0.0177   4.7782   7.5974   4.5971   16.409   7.2796   24.786   8.0832 -8.376856 10.87795 
1 1 1   29   23    6 o   18.876   5.4884   2.8374   3.3206   2.9135   4.9254   2.7740   4.4961   19.163   7.9167   18.589   7.6036 0.5733871 10.97675 
1 1 1   29   23    7 o   22.216   5.7214   5.3287   3.3701   8.2339   5.0984   3.0741   4.4913   25.529   8.5125   18.903   7.6469 6.626257 11.44280 
1 1 1   29   23    8 o   23.057   6.8418   5.1320   4.7099   6.1593   9.9436   4.8349   5.3478   24.694   10.754   21.421   8.4619 3.273233 13.68365 
1 1 1   29   23    9 o   22.033   5.6595   5.7946   3.2195   5.6064   4.8405   5.9440   4.3116   21.878   8.1965   22.188   7.8063 -0.3100605 11.31903 
1 1 1   29   23   10 f   27.019   6.1772   11.195   4.3703   13.554   4.7613  -1.4241   11.012   33.061   7.3885   20.978   9.9016 12.08327 12.35441 
1 1 1   29   23   11 o   21.177   6.4182   4.2944   4.3933   5.5274   4.7405  -3.2114   11.696   21.552   8.1041   20.801   9.9547 0.7516708 12.83637 
1 1 1   29   23   12 o   33.671   7.5046   13.228   4.3513   10.803   4.7058   27.529   11.427   28.767   7.9287   38.575   12.744 -9.807671 15.00927 
1 1 1   29   24    0 o   14.236   6.7429  -0.2470   5.2385   2.9946   5.9566 -11.3121   11.005   15.398   9.6385   13.074   9.4321 0.000000 0.000000 
1 1 1   29   24    1 o   22.687   5.9624   6.0046   3.6094   5.7264   5.0816   6.2879   5.1275   22.342   8.3927   23.031   8.4713 -0.6882362 11.92481 
1 1 1   29   24    2 o   16.228   5.1488  -0.9217   3.5397   1.5531   5.0885  -3.2421   4.9273   18.060   7.7759   14.396   6.7510 3.664402 10.29757 
1 1 1   29   24    3 o   27.782   6.1354   10.002   3.8139   11.068   5.2456   8.8057   5.5551   29.401   8.4627   26.163   8.8856 3.237766 12.27077 
1 1 1   29   24    4 o   14.690   4.9145  -4.1509   3.8483  -2.2379   4.9132  -7.1875   6.1900   14.976   6.9293   14.404   6.9709 0.5718060 9.828932 
1 1 1   29   24    5 o   41.921   4.5001   19.860   3.6058   25.689   5.3971   15.161   4.8461   48.178   5.6012   35.663   7.0449 12.51442 9.000202 
1 1 1   29   24    6 o   22.637   6.6297   5.6238   4.4976   6.4948   4.9396   1.4004   10.877   22.964   8.3275   22.311   10.318 0.6530399 13.25933 
1 1 1   29   24    7 o   22.569   6.8655   3.2065   4.2710   1.3121   4.6775   12.706   10.474   17.069   7.4033   28.069   11.564 -11.00042 13.73094 
1 1 1   29   24    8 o   27.573   6.6902   9.4829   3.4503   9.1864   3.6375   12.143   10.896   27.572   6.6613   27.575   11.604 -0.3311157E-02 13.38038 
1 1 1   29   24    9 f   43.079   6.9238   22.071   4.5553   20.091   4.9553   32.875   11.574   42.087   5.8870   44.071   12.534 -1.984047 13.84762 
1 1 1   29   24   10 o   16.083   5.4005  -2.2729   4.1516   0.0099   4.5075 -15.0401   10.660   15.609   6.9896   16.558   8.2344 -0.9495850 10.80094 
1 1 1   29   25    0 o   36.661   7.1951   25.377   5.5083   30.867   6.3211   8.0508   11.229   52.762   6.1308   20.559   13.019 0.000000 0.000000 
1 1 1   29   25    1 o   14.321   4.6566  -1.8003   3.1273  -4.4554   4.8494   0.0899   4.0918   13.426   6.4218   15.216   6.7450 -1.789311 9.313137 
1 1 1   29   25    2 o   20.590   6.4789   2.9221   4.4974   3.1909   4.9358   1.6076   10.916   19.072   7.9049   22.109   10.267 -3.036732 12.95781 
1 1 1   29   25    3 o   41.066   6.9498   23.625   4.8761   23.501   5.4300   24.140   11.082   45.443   5.9745   36.689   12.550 8.754532 13.89966 
1 1 1   29   25    4 o   19.508   6.0174   2.4861   4.3699   4.3139   5.0125  -3.3028   8.9205   20.276   8.1296   18.740   8.8739 1.536427 12.03476 
1 1 1   29   25    5 o   14.355   6.7090  -2.5061   4.7557  -2.5061   4.7557  ?   ?    14.355   6.7090  ?   ?       ?      ? 
1 1 1   29   25    6 f   29.811   7.2193   12.002   4.4010   11.169   4.8136   16.249   10.864   29.354   7.9876   30.268   12.028 -0.9133968 14.43864 
1 1 1   29   25    7 o   18.340   6.2224  -4.6542   4.3183  -7.0258   4.7019   8.1276   10.916   11.935   5.8443   24.745   10.987 -12.81077 12.44473 
1 1 1   29   25    8 o   44.170   6.8780   27.631   4.5276   27.300   4.9192   29.466   11.581   49.554   4.9634   38.785   12.829 10.76915 13.75610 
1 1 1   29   26    0 o   23.058   13.731   0.0000   0.0000  ?   ?    12.182   10.884  ?   ?    23.058   13.731 0.000000 0.000000 
1 1 1   29   26    1 o   19.481   6.6276  -4.4581   7.6594  -1.2559   10.673  -7.8590   10.999   20.423   9.6877   18.539   9.0471 1.884781 13.25527 
1 1 1   29   26    2 o   20.857   6.9546  -1.0330   7.7578   5.2954   10.852  -7.6480   11.095   23.114   10.538   18.600   9.0789 4.513750 13.90927 
1 1 1   29   26    3 o   24.660   7.7592   8.6824   7.7835   6.0340   11.082   11.261   10.935   23.334   10.641   25.985   11.296 -2.650112 15.51845 
1 1 1   29   26    4 f   16.762   5.7195  -1.8546   3.9190  -1.8585   4.2110  -1.8295   10.711   13.666   6.3582   19.858   9.5092 -6.192810 11.43903 
1 1 1   30    0    0 o   89.611   6.7775   82.171   12.009   82.171   12.009  ?   ?    89.611   6.7775  ?   ?  0.000000 0.000000 
1 1 1   30    0    1 o  112.274   4.4297  128.466   9.8726  126.038   13.621  131.154   14.330  111.182   6.1651  113.366   6.3624 0.000000 0.000000 
1 1 1   30    0    2 o   39.518   8.0581   17.462   5.9088   33.162   10.155   9.4250   7.2654   54.291   10.444   24.745   12.275 0.000000 0.000000 
1 1 1   30    0    3 o   49.609   7.0872   25.387   6.0139   39.934   10.270   17.796   7.4190   61.772   8.4606   37.447   11.372 0.000000 0.000000 
1 1 1   30    0    4 o   53.390   5.7048   29.869   5.7560   34.093   8.8653   26.790   7.5681   57.015   7.9628   49.765   8.1714 0.000000 0.000000 
1 1 1   30    0    5 o  198.981   4.3974  404.510   16.772  411.043   21.090  393.269   27.663  201.631   5.2376  196.331   7.0650 0.000000 0.000000 
1 1 1   30    0    6 o   74.352   4.7047   58.058   6.7708   61.612   9.0007   53.427   10.276   77.368   5.8842   71.335   7.3424 0.000000 0.000000 
1 1 1   30    0    7 o   18.465   8.0477   0.0827   6.1641  -6.8487   8.2470   8.8565   9.2786   12.849   9.0089   24.082   13.338 0.000000 0.000000 
1 1 1   30    0    8 o   25.970   9.0267   9.9538   6.5238   1.9555   10.001   15.878   8.6072   18.910   12.122   33.031   13.378 0.000000 0.000000 
1 1 1   30    0    9 o   60.276   4.9432   37.970   5.7772   44.650   8.6825   32.663   7.7389   65.254   6.7840   55.297   7.1915 0.000000 0.000000 
1 1 1   30    0   10 o   29.562   10.152   13.838   6.7883   14.663   7.7481   11.114   14.081   31.898   12.650   27.226   15.882 0.000000 0.000000 
1 1 1   30    0   11 o   55.187   4.8419   31.604   5.1333   38.200   8.1309   27.233   6.6192   60.003   6.9330   50.371   6.7608 0.000000 0.000000 
1 1 1   30    0   12 o   89.761   3.5309   82.069   6.2740   85.258   9.3527   79.460   8.4599   91.291   5.1569   88.231   4.8245 0.000000 0.000000 
1 1 1   30    0   13 o   77.420   3.8480   62.279   5.8138   58.442   8.8173   65.230   7.7329   75.037   5.9485   79.803   4.8828 0.000000 0.000000 
1 1 1   30    0   14 o   96.520   3.3521   95.529   6.3652   92.543   9.6584   97.822   8.4632   95.005   5.1143   98.034   4.3347 0.000000 0.000000 
1 1 1   30    0   15 o   59.859   6.1669   42.585   5.6488   33.431   10.430   46.385   6.7197   52.812   11.239   66.906   5.0798 0.000000 0.000000 
1 1 1   30    0   16 o   60.184   4.2882   38.364   4.9932   38.309   7.7117   38.404   6.5521   59.845   6.5820   60.523   5.4983 0.000000 0.000000 
1 1 1   30    0   17 o   32.012   8.1708   16.898   5.2215   9.4896   11.389   18.869   5.8754   23.791   14.101   40.233   8.2590 0.000000 0.000000 
1 1 1   30    0   18 o   17.287   8.2255  -1.5643   7.9242   2.8686   11.223  -5.9719   11.191   19.229   12.510   15.345   10.683 0.000000 0.000000 
1 1 1   30    0   19 o   42.900   10.325   28.406   8.2828   33.949   11.434   22.285   12.015   50.519   13.121   35.282   15.945 0.000000 0.000000 
1 1 1   30    0   20 o   39.336   8.5788   21.312   5.0657   21.927   11.753   21.172   5.6139   34.830   15.770   43.842   6.7588 0.000000 0.000000 
1 1 1   30    0   21 o   21.037   9.0754   7.3919   7.2942   3.3802   11.414   10.161   9.4832   18.914   12.431   23.159   13.226 0.000000 0.000000 
1 1 1   30    0   22 o   19.902   12.815   5.9029   11.350   5.9029   11.350  ?   ?    19.902   12.815  ?   ?  0.000000 0.000000 
1 1 1   30    0   23 o   81.544   8.5753   76.480   13.710   76.480   13.710  ?   ?    81.544   8.5753  ?   ?  0.000000 0.000000 
1 1 1   30    0   24 o   31.304   15.826   21.614   12.175   21.614   12.175  ?   ?    31.304   15.826  ?   ?  0.000000 0.000000 
1 1 1   30    1    0 o   85.316   5.2593   75.934   7.1823   76.260   8.1123   74.753   15.449   86.683   4.7085   83.948   9.4059 0.000000 0.000000 
1 1 1   30    1    1 o   59.464   4.0140   36.195   4.6753   45.721   6.7476   27.399   6.4841   67.146   5.0245   51.781   6.2611 15.36508 8.027925 
1 1 1   30    1    2 o  142.434   2.7363  202.916   7.4857  198.694   9.3188  210.597   12.569  140.522   3.3158  144.347   4.3536 -3.824921 5.472517 
1 1 1   30    1    3 o   77.212   3.3122   59.683   5.0197   56.933   6.4402   63.941   8.0124   75.051   4.2906   79.374   5.0473 -4.323242 6.624497 
1 1 1   30    1    4 o  136.452   2.8848  186.482   7.7767  178.279   10.139  198.205   12.121  132.926   3.8136  139.977   4.3295 -7.051559 5.769619 
1 1 1   30    1    5 o   92.961   2.7967   87.363   5.1768   87.823   7.0120   86.812   7.6751   93.276   3.7587   92.646   4.1422 0.6305847 5.593358 
1 1 1   30    1    6 o  105.462   2.5578  111.877   5.3650  108.798   7.1747  115.782   8.0801  103.865   3.4539  107.059   3.7737 -3.194107 5.115673 
1 1 1   30    1    7 o   92.567   2.6803   86.896   4.9320   75.811   6.9616   98.066   6.9882   86.559   4.0213   98.576   3.5446 -12.01759 5.360516 
1 1 1   30    1    8 o   79.892   2.8837   64.469   4.6024   67.363   6.7087   61.896   6.3258   81.574   4.1120   78.209   4.0441 3.365028 5.767461 
1 1 1   30    1    9 o  109.323   2.6794  120.486   5.8259  117.956   7.8027  123.673   8.7580  108.083   3.6096  110.563   3.9606 -2.479675 5.358714 
1 1 1   30    1   10 o   27.790   6.5581   8.0432   4.2847   8.9432   5.5857   6.7566   6.6786   28.830   8.8453   26.750   9.6847 2.080311 13.11615 
1 1 1   30    1   11 o   89.029   2.8434   80.909   4.9487   78.266   7.8022   82.688   6.4011   87.656   4.4505   90.402   3.5403 -2.745926 5.686872 
1 1 1   30    1   12 o   35.331   5.6280   13.591   3.8738   11.764   5.1879   15.893   5.8239   32.622   8.0015   38.041   7.9166 -5.418468 11.25595 
1 1 1   30    1   13 o   49.461   3.7654   25.285   3.7113   27.773   5.2599   22.819   5.2373   51.961   5.0613   46.961   5.5763 5.000782 7.530715 
1 1 1   30    1   14 o   47.934   4.6998   25.289   4.1927   28.015   5.4215   21.233   6.6132   52.022   5.2107   43.845   7.8231 8.177074 9.399602 
1 1 1   30    1   15 o   46.427   4.2796   23.049   3.6552   23.589   4.4242   21.890   6.4879   47.800   4.6278   45.053   7.2002 2.746574 8.559160 
1 1 1   30    1   16 o   42.484   3.9865   19.035   3.3751   19.809   4.6499   18.173   4.9066   43.505   5.3440   41.462   5.9170 2.043663 7.973053 
1 1 1   30    1   17 o   43.738   4.3575   20.484   3.8020   18.696   5.3240   22.344   5.4313   41.684   6.3861   45.793   5.9304 -4.108536 8.715038 
1 1 1   30    1   18 o   62.732   3.2333   41.296   4.0215   45.672   5.5682   36.524   5.8143   66.433   4.1908   59.031   4.9248 7.402225 6.466603 
1 1 1   30    1   19 f   57.808   3.3344   35.174   3.8470   32.473   5.4121   37.933   5.4694   55.462   4.8791   60.153   4.5462 -4.690731 6.668843 
1 1 1   30    1   20 o   35.938   6.1079   17.090   4.2102   19.043   4.9183   11.734   8.1449   41.875   5.8725   30.001   10.712 11.87385 12.21580 
1 1 1   30    1   21 o   51.498   7.2932   35.178   6.6909   36.104   7.9924   33.009   12.233   56.251   7.1042   46.746   12.740 9.505707 14.58645 
1 1 1   30    1   22 o   42.282   8.5359   27.874   8.1014   18.199   11.261   38.253   11.664   33.264   12.494   51.299   11.634 -18.03470 17.07178 
1 1 1   30    1   23 f   25.620   8.0359   6.8919   8.2189   7.2515   11.498   6.5161   11.753   25.774   11.381   25.465   11.348 0.3087311 16.07183 
1 1 1   30    1   24 o   22.920   7.5369   2.1701   8.3942   6.2149   11.926  -1.8014   11.817   24.519   11.143   21.321   10.152 3.198042 15.07386 
1 1 1   30    1   25 o   20.775   9.9252   0.0000   0.0000  ?   ?   -0.3936   11.498  ?   ?    20.775   9.9252      ?      ? 
1 1 1   30    2    0 o   36.324   10.288   17.327   6.3620   16.069   7.1886   21.870   13.665   35.028   11.584   37.620   17.005 0.000000 0.000000 
1 1 1   30    2    1 o  169.828   2.5716  290.450   8.6572  291.530   13.156  289.625   11.497  170.023   3.8688  169.633   3.3889 0.3903046 5.143198 
1 1 1   30    2    2 o   99.351   2.5105   99.419   4.9879  101.548   7.0836   97.325   7.0248  100.411   3.5273   98.292   3.5734 2.119125 5.021078 
1 1 1   30    2    3 o   65.987   3.2803   43.915   4.3066   50.614   6.2986   38.034   5.9018   70.725   4.4529   61.248   4.8179 9.477070 6.560510 
1 1 1   30    2    4 o   55.185   4.0404   31.316   4.4158   33.228   5.9674   29.003   6.5649   57.153   5.2206   53.217   6.1681 3.935898 8.080834 
1 1 1   30    2    5 o   82.509   2.9635   68.284   4.8498   64.459   6.3904   73.479   7.4478   79.852   4.0014   85.167   4.3725 -5.314529 5.927050 
1 1 1   30    2    6 o   71.121   3.0364   51.503   4.2971   55.056   5.9334   47.585   6.2316   73.770   4.0215   68.472   4.5505 5.298370 6.072870 
1 1 1   30    2    7 o   52.523   3.8869   28.250   4.0489   23.799   5.6496   32.950   5.8055   48.182   5.8628   56.863   5.1048 -8.680260 7.773747 
1 1 1   30    2    8 o  127.271   2.5270  160.233   6.2735  149.702   7.9257  177.899   10.266  121.884   3.2513  132.657   3.8692 -10.77260 5.053904 
1 1 1   30    2    9 o   70.092   3.2404   48.986   4.4402   45.816   5.6339   54.185   7.2139   67.244   4.1891   72.941   4.9450 -5.696930 6.480892 
1 1 1   30    2   10 o  150.556   2.6561  228.983   7.9841  223.644   10.925  235.104   11.697  148.714   3.6732  152.399   3.8376 -3.685120 5.312173 
1 1 1   30    2   11 o   58.545   4.5531   35.851   5.2673   33.985   7.9578   37.306   7.0270   56.985   6.9824   60.105   5.8455 -3.120121 9.106256 
1 1 1   30    2   12 o   46.609   3.9648   22.488   3.6469   18.081   5.0664   27.226   5.2536   41.731   6.0703   51.488   5.1018 -9.756763 7.929511 
1 1 1   30    2   13 o  113.614   2.3786  130.122   5.3497  134.947   8.2333  126.596   7.0379  115.338   3.5692  111.890   3.1450 3.448036 4.757123 
1 1 1   30    2   14 o   81.105   2.4924   66.852   4.0423   66.438   5.6604   67.283   5.7746   80.858   3.5002   81.352   3.5491 -0.4938889 4.984735 
1 1 1   30    2   15 o   36.258   4.9664   14.780   3.4786   10.098   5.0013   19.168   4.8417   29.770   8.1602   42.746   5.6633 -12.97557 9.932856 
1 1 1   30    2   16 o   49.205   3.6943   25.395   3.6140   28.268   5.0901   22.475   5.1322   52.157   4.8796   46.252   5.5480 5.905048 7.388568 
1 1 1   30    2   17 o   29.624   6.0878   10.120   3.7834   8.9277   4.9434   11.805   5.8784   27.749   8.2830   31.500   8.9240 -3.751705 12.17568 
1 1 1   30    2   18 o   36.586   5.1729   15.198   3.6497   15.163   5.0745   15.235   5.2531   36.617   7.1852   36.555   7.4436 0.6257248E-01 10.34573 
1 1 1   30    2   19 o   37.284   4.8094   15.555   3.5064   17.065   5.0860   14.187   4.8407   39.420   6.4510   35.147   7.1348 4.273132 9.618820 
1 1 1   30    2   20 o   42.857   7.0571   23.954   4.7305   24.269   5.1512   22.260   11.952   47.546   5.4171   38.169   13.033 9.377003 14.11422 
1 1 1   30    2   21 f   42.182   7.0511   27.211   6.5708   34.915   8.0247   11.536   11.446   55.105   7.2813   29.259   12.077 25.84654 14.10219 
1 1 1   30    2   22 f   57.375   6.2817   38.468   6.6844   33.913   7.9348   49.603   12.406   53.720   7.3853   61.031   10.163 -7.310837 12.56330 
1 1 1   30    2   23 o   25.908   11.428   7.6160   11.549   7.6160   11.549  ?   ?    25.908   11.428  ?   ?       ?      ? 
1 1 1   30    2   24 o   30.509   12.440   0.0000   0.0000  ?   ?    17.093   11.996  ?   ?    30.509   12.440      ?      ? 
1 1 1   30    2   25 o   32.386   12.849   0.0000   0.0000  ?   ?    23.379   12.380  ?   ?    32.386   12.849      ?      ? 
1 1 1   30    3    0 o   72.001   4.7677   55.143   6.3530   58.162   7.9288   49.729   10.618   75.408   5.3103   68.594   7.9197 0.000000 0.000000 
1 1 1   30    3    1 o   55.477   3.8261   31.388   4.2314   28.781   6.0225   33.931   5.9465   53.151   5.6655   57.804   5.1436 -4.653717 7.652144 
1 1 1   30    3    2 o   69.682   3.1847   49.083   4.4292   44.864   6.1538   53.618   6.3802   66.556   4.6230   72.807   4.3816 -6.250717 6.369461 
1 1 1   30    3    3 o   40.319   5.5028   17.324   4.3031   18.454   5.7641   15.900   6.4675   42.352   6.8051   38.286   8.6495 4.065201 11.00561 
1 1 1   30    3    4 o   37.699   5.6968   15.493   4.1536   16.933   5.6172   13.754   6.1698   39.877   7.3162   35.521   8.7343 4.356594 11.39362 
1 1 1   30    3    5 o   41.977   5.2577   18.528   4.2482   18.281   5.5378   18.880   6.6222   42.120   6.5738   41.834   8.2074 0.2857704 10.51549 
1 1 1   30    3    6 o   43.829   5.7920   19.684   4.5903   18.431   5.4653   22.685   8.4574   42.292   6.4615   45.366   9.6144 -3.074398 11.58391 
1 1 1   30    3    7 o  117.912   2.5678  140.099   5.8991  139.174   7.5260  141.573   9.4999  117.533   3.2016  118.291   4.0155 -0.7572403 5.135628 
1 1 1   30    3    8 o   70.461   3.3629   50.960   4.5844   52.543   5.8451   48.430   7.3899   72.054   4.0561   68.869   5.3652 3.184563 6.725844 
1 1 1   30    3    9 o  160.128   2.5267  257.717   7.9663  252.221   10.343  265.734   12.491  158.166   3.2696  162.091   3.8530 -3.925110 5.053333 
1 1 1   30    3   10 o   80.278   2.6376   65.160   4.2256   59.443   5.8819   71.258   6.0746   76.614   3.8387   83.942   3.6183 -7.327858 5.275200 
1 1 1   30    3   11 o   90.632   2.6858   84.851   4.7721   72.336   7.1318   94.997   6.4214   84.316   4.2292   96.948   3.3118 -12.63136 5.371606 
1 1 1   30    3   12 o   43.930   6.4847   20.391   4.5698   23.091   10.366   19.739   5.0913   44.207   11.584   43.654   5.8315 0.5527611 12.96938 
1 1 1   30    3   13 o   88.654   2.4358   79.847   4.3092   75.798   6.1928   83.647   6.0001   86.422   3.5829   90.887   3.3009 -4.464882 4.871655 
1 1 1   30    3   14 o   60.075   3.0746   36.948   3.6849   40.763   5.3295   33.454   5.1004   63.083   4.2242   57.068   4.4688 6.015659 6.149299 
1 1 1   30    3   15 o   74.846   2.5606   57.047   3.8291   60.568   5.5510   53.850   5.2887   77.053   3.6021   72.639   3.6404 4.413979 5.121293 
1 1 1   30    3   16 o   98.970   2.3919  100.256   4.6629   97.131   7.1825  102.533   6.1304   97.458   3.6849  100.482   3.0505 -3.024010 4.783740 
1 1 1   30    3   17 o   63.880   3.0712   42.986   3.8515   36.488   5.6997   48.446   5.2248   59.103   4.8218   68.657   3.8050 -9.554401 6.142322 
1 1 1   30    3   18 o   50.118   3.9372   26.959   3.9001   29.277   5.3028   24.228   5.7561   52.765   5.0250   47.472   6.0626 5.292389 7.874373 
1 1 1   30    3   19 o   26.163   5.9650   7.8485   3.5864   5.7933   4.7721   10.516   5.4364   22.942   8.1984   29.383   8.6666 -6.441002 11.92992 
1 1 1   30    3   20 o   35.155   6.8019   17.030   4.4345   18.005   4.7794   10.992   11.888   40.694   5.8724   29.616   12.271 11.07856 13.60374 
1 1 1   30    3   21 o   55.385   6.7292   38.280   6.6375   37.578   7.9835   39.851   11.945   57.433   6.9502   53.336   11.525 4.097363 13.45847 
1 1 1   30    3   22 o   53.682   6.8180   36.123   6.4503   34.138   7.6307   41.092   12.073   54.258   7.0318   53.106   11.683 1.152058 13.63592 
1 1 1   30    3   23 o   25.736   7.7461   8.1726   7.1516   10.864   9.2338   4.1373   11.306   27.523   11.034   23.948   10.874 3.574556 15.49222 
1 1 1   30    3   24 o   26.222   11.538   0.0000   0.0000  ?   ?    9.7518   11.696  ?   ?    26.222   11.538      ?      ? 
1 1 1   30    4    0 o   82.468   4.1194   68.754   6.5350   65.826   8.2407   73.716   10.727   80.315   5.1743   84.621   6.4114 0.000000 0.000000 
1 1 1   30    4    1 o   97.999   2.5127   96.786   4.9249   97.143   6.9793   96.433   6.9504   98.178   3.5544   97.819   3.5527 0.3589172 5.025475 
1 1 1   30    4    2 o  176.533   2.6458  313.651   9.2136  309.901   12.042  318.947   14.310  175.386   3.4329  177.680   4.0269 -2.293716 5.291569 
1 1 1   30    4    3 o  134.258   2.5491  181.441   6.7402  179.759   8.7799  183.855   10.518  133.598   3.2860  134.917   3.8979 -1.319107 5.098160 
1 1 1   30    4    4 o   82.534   2.7126   68.889   4.4712   72.972   6.3135   64.781   6.3329   85.017   3.7131   80.052   3.9555 4.964981 5.425236 
1 1 1   30    4    5 o   83.817   2.6578   71.011   4.4467   76.644   6.3275   65.514   6.2505   87.131   3.6310   80.502   3.8822 6.628899 5.315604 
1 1 1   30    4    6 o   68.732   3.3214   47.622   4.5097   45.685   5.8825   50.385   7.0237   67.121   4.3820   70.344   4.9924 -3.223068 6.642748 
1 1 1   30    4    7 o   52.409   5.6896   26.913   4.8023   25.255   5.3840   33.367   10.621   49.726   5.4136   55.092   10.009 -5.365993 11.37928 
1 1 1   30    4    8 o   79.970   3.1466   66.338   4.8438   71.089   6.2092   58.952   7.7420   83.889   3.7009   76.052   5.0899 7.836800 6.293159 
1 1 1   30    4    9 o   75.527   2.8033   57.704   4.2295   53.919   5.8916   61.729   6.0755   72.957   4.0378   78.098   3.8897 -5.141083 5.606537 
1 1 1   30    4   10 o   70.729   2.9432   50.941   4.1520   48.165   5.9811   53.524   5.7683   68.815   4.3457   72.643   3.9703 -3.827980 5.886306 
1 1 1   30    4   11 o   57.212   3.5125   34.210   3.9237   26.637   5.6650   41.193   5.4398   50.824   5.5732   63.600   4.2766 -12.77587 7.024927 
1 1 1   30    4   12 o   48.544   4.7222   26.277   4.1294   20.599   6.7593   29.659   5.2160   43.305   8.1044   53.783   4.8492 -10.47827 9.444374 
1 1 1   30    4   13 o   51.587   3.7641   28.186   3.7805   22.403   5.5756   33.107   5.1434   46.332   6.0170   56.843   4.5243 -10.51020 7.528144 
1 1 1   30    4   14 o   32.682   5.2072   11.861   3.3260   13.131   4.8239   10.711   4.5919   34.421   7.2362   30.943   7.4898 3.478823 10.41439 
1 1 1   30    4   15 o   90.766   2.3305   83.619   4.2245   90.096   6.1207   77.727   5.8380   94.136   3.2510   87.395   3.3400 6.740112 4.660987 
1 1 1   30    4   16 o   78.748   2.6729   63.221   4.1700   65.733   6.3987   61.367   5.4978   79.988   3.9998   77.507   3.5466 2.480629 5.345750 
1 1 1   30    4   17 o   40.178   4.3276   17.125   3.4566   19.154   5.2510   15.574   4.5918   42.210   6.2201   38.146   6.0187 4.063683 8.655294 
1 1 1   30    4   18 o   21.821   5.9953   4.3328   3.7389   3.6506   5.0331   5.1730   5.5852   20.757   8.2061   22.886   8.7426 -2.128393 11.99052 
1 1 1   30    4   19 o   48.412   4.7027   23.596   4.2072   16.121   5.1608   38.406   7.2643   37.477   7.1419   59.348   6.1201 -21.87120 9.405450 
1 1 1   30    4   20 o   34.845   7.5368   14.180   4.5350   13.194   4.8863   20.309   12.182   33.478   7.4869   36.211   13.083 -2.732716 15.07360 
1 1 1   30    4   21 o   25.197   7.5809   4.1593   6.3375  -0.4061   7.6549   14.107   11.299   19.673   8.9371   30.720   12.248 -11.04729 15.16186 
1 1 1   30    4   22 o   29.411   8.0481   12.291   6.3616   11.598   7.4820   14.100   12.086   28.841   10.270   29.980   12.394 -1.139130 16.09611 
1 1 1   30    4   23 o   37.649   11.548   22.324   9.5216   22.324   9.5216  ?   ?    37.649   11.548  ?   ?       ?      ? 
1 1 1   30    4   24 o   18.157   8.9592   0.0000   0.0000  ?   ?  -13.0578   11.836  ?   ?    18.157   8.9592      ?      ? 
1 1 1   30    5    0 o   40.027   8.3396   19.346   5.6162   16.923   6.9739   23.816   9.4731   36.574   10.962   43.479   12.571 0.000000 0.000000 
1 1 1   30    5    1 o   65.582   3.5107   43.464   4.5694   45.699   6.9730   41.782   6.0492   66.998   5.2039   64.165   4.7138 2.833359 7.021411 
1 1 1   30    5    2 o  154.456   2.3144  240.285   7.1485  241.896   10.205  238.733   10.017  154.958   3.2928  153.955   3.2531 1.002899 4.628772 
1 1 1   30    5    3 o   80.884   2.7915   66.136   4.5151   66.425   6.4477   65.858   6.3248   81.051   3.9776   80.718   3.9178 0.3330078 5.583081 
1 1 1   30    5    4 o   59.362   3.5135   36.376   4.0994   43.039   5.7172   29.326   5.8810   65.152   4.3876   53.572   5.4889 11.57968 7.027030 
1 1 1   30    5    5 o   27.042   6.1110   7.6007   3.7532   8.7539   5.3478   6.4812   5.2688   28.603   8.6308   25.481   8.6536 3.122116 12.22193 
1 1 1   30    5    6 o   37.146   5.7456   14.858   4.0991   14.321   5.3384   15.628   6.3984   36.468   7.5721   37.824   8.6434 -1.355991 11.49111 
1 1 1   30    5    7 o  133.885   2.8358  174.843   7.0219  165.010   8.3516  198.561   12.971  127.957   3.2634  139.812   4.6387 -11.85516 5.671623 
1 1 1   30    5    8 o   85.323   2.7566   73.686   4.6915   73.117   6.8744   74.181   6.4186   84.977   4.0449   85.669   3.7462 -0.6914673 5.513139 
1 1 1   30    5    9 o  103.175   2.4908  107.919   5.1211  102.014   7.4304  113.262   7.0679  100.423   3.6996  105.927   3.3362 -5.504768 4.981671 
1 1 1   30    5   10 f   38.086   5.3258   15.672   3.9654   17.260   5.4613   13.902   5.7672   40.677   6.7129   35.494   8.2699 5.183868 10.65151 
1 1 1   30    5   11 o  137.835   2.3724  191.950   6.4956  190.135   8.6780  194.263   9.7957  137.182   3.1629  138.487   3.5367 -1.304276 4.744719 
1 1 1   30    5   12 o   43.016   5.4014   20.956   4.2450   16.900   7.0443   23.269   5.3194   38.617   9.2324   47.414   5.6095 -8.797729 10.80289 
1 1 1   30    5   13 o   77.363   2.5756   60.779   3.9819   57.578   5.5262   64.236   5.7425   75.237   3.6725   79.490   3.6121 -4.253151 5.151201 
1 1 1   30    5   14 o   59.579   3.1565   36.195   3.7430   40.673   5.6268   32.640   5.0131   62.848   4.4765   56.310   4.4514 6.538239 6.313015 
1 1 1   30    5   15 o   77.185   2.6911   61.289   4.0800   59.111   6.3317   62.835   5.3354   75.827   4.1751   78.542   3.3965 -2.715050 5.382142 
1 1 1   30    5   16 o   20.951   5.6796   3.7354   3.4474   1.4242   5.1926   5.5570   4.6099   18.933   7.9912   22.970   8.0729 -4.037045 11.35913 
1 1 1   30    5   17 f   27.228   5.7830   8.6456   3.4175   7.6587   5.0784   9.4624   4.6202   25.883   8.4959   28.574   7.8480 -2.690411 11.56591 
1 1 1   30    5   18 o   32.457   5.9871   12.588   3.8890   12.365   5.0762   12.905   6.0510   32.419   7.8921   32.496   9.0054 -0.7650375E-01 11.97424 
1 1 1   30    5   19 o   28.388   7.1490   8.8124   4.3916   7.6517   4.9372   13.211   9.6111   25.442   8.3768   31.334   11.587 -5.892210 14.29801 
1 1 1   30    5   20 o   38.090   6.3172   16.036   4.8125   16.036   4.8125  ?   ?    38.090   6.3172  ?   ?       ?      ? 
1 1 1   30    5   21 f   24.834   7.5936   4.8980   6.3472   2.3231   7.5551   11.075   11.702   21.175   9.2959   28.492   12.010 -7.316772 15.18712 
1 1 1   30    5   22 o   21.755   7.0504  -0.1062   7.2057   4.7736   9.2338  -7.7055   11.523   23.624   10.325   19.886   9.6040 3.738735 14.10079 
1 1 1   30    5   23 o   25.157   7.7984   7.7157   7.3916   6.4202   9.6239   9.5791   11.542   24.068   10.529   26.247   11.506 -2.179773 15.59680 
1 1 1   30    5   24 o   23.518   7.5182   4.6904   7.4183   1.0628   9.6239   10.001   11.645   20.983   9.7046   26.053   11.485 -5.069582 15.03638 
1 1 1   30    6    0 o   50.984   6.5191   28.815   5.7600   29.690   7.3074   27.380   9.3603   53.829   6.6877   48.139   11.192 0.000000 0.000000 
1 1 1   30    6    1 o  102.749   2.4129  106.454   4.9585  106.179   7.0094  106.730   7.0154  102.616   3.4154  102.883   3.4094 -0.2674942 4.825855 
1 1 1   30    6    2 o  150.924   2.3150  229.480   6.9867  233.736   9.9807  225.391   9.7835  152.294   3.2768  149.553   3.2709 2.741486 4.629921 
1 1 1   30    6    3 o  166.483   2.5672  275.078   8.3627  258.322   10.634  302.238   13.538  160.081   3.3214  172.885   3.9155 -12.80463 5.134449 
1 1 1   30    6    4 f   80.177   3.0372   63.809   4.7802   58.624   6.1037   72.036   7.6876   76.120   4.0093   84.235   4.5632 -8.114822 6.074312 
1 1 1   30    6    5 o   63.380   3.7744   41.130   4.7465   42.105   6.3727   39.915   7.1132   64.315   4.9542   62.444   5.6956 1.871010 7.548826 
1 1 1   30    6    6 o   87.647   2.9917   77.317   5.2072   73.797   6.9016   81.969   7.9341   85.397   4.0409   89.898   4.4128 -4.501427 5.983470 
1 1 1   30    6    7 o  123.289   2.6032  153.719   6.4118  160.082   9.0017  147.166   9.1350  125.918   3.5744  120.661   3.7854 5.256271 5.206324 
1 1 1   30    6    8 o   96.139   2.7072   93.306   5.1968   89.804   7.1058   97.332   7.6200   94.222   3.7708   98.057   3.8855 -3.834930 5.414429 
1 1 1   30    6    9 o   43.627   4.3866   19.857   3.7908   22.402   5.2855   17.160   5.4399   46.652   5.6648   40.601   6.6991 6.050800 8.773150 
1 1 1   30    6   10 o   50.654   3.7620   26.387   3.8104   26.438   5.3386   26.333   5.4402   50.719   5.2629   50.588   5.3770 0.1311226 7.523952 
1 1 1   30    6   11 o   67.534   2.9228   46.439   3.9432   49.405   5.6207   43.564   5.5335   69.687   4.0328   65.381   4.2317 4.305290 5.845564 
1 1 1   30    6   12 o   42.326   4.4071   19.016   3.5447   14.043   4.8872   24.536   5.1489   35.909   7.0565   48.742   5.2817 -12.83365 8.814248 
1 1 1   30    6   13 f   69.792   3.2166   49.947   4.3203   50.603   7.1683   49.573   5.4140   69.891   5.1282   69.694   3.8842 0.1978226 6.433102 
1 1 1   30    6   14 f   79.468   2.6451   64.049   4.1883   58.829   5.6391   70.470   6.2548   75.895   3.7151   83.041   3.7661 -7.145866 5.290136 
1 1 1   30    6   15 o   22.297   5.9478   4.6489   3.5785   4.1494   5.7445   4.9657   4.5744   22.326   8.7858   22.268   8.0198 0.5851173E-01 11.89568 
1 1 1   30    6   16 o   65.853   2.9838   44.969   3.8948   43.562   5.8549   46.086   5.2163   64.768   4.5199   66.937   3.8964 -2.168816 5.967571 
1 1 1   30    6   17 o   40.245   5.0249   18.312   3.8824   20.335   5.2382   15.845   5.7832   43.557   6.0131   36.934   8.0525 6.623055 10.04988 
1 1 1   30    6   18 o   49.830   3.9985   26.323   3.9553   23.780   5.2203   29.751   6.0607   47.110   5.5405   52.549   5.7667 -5.438484 7.996996 
1 1 1   30    6   19 o   32.354   7.1228   13.494   4.4459   13.776   4.8085   11.830   11.670   34.480   7.2069   30.228   12.288 4.251732 14.24568 
1 1 1   30    6   20 o   24.837   8.0069   7.3792   4.5166   7.3792   4.5166  ?   ?    24.837   8.0069  ?   ?       ?      ? 
1 1 1   30    6   21 o   33.665   6.9079   16.458   4.7788   17.544   5.3235   11.952   10.845   38.503   7.1803   28.827   11.803 9.675613 13.81574 
1 1 1   30    6   22 o   37.644   7.5458   21.896   7.4247   33.955   9.8285   5.8664   11.331   50.172   10.150   25.115   11.169 25.05633 15.09156 
1 1 1   30    6   23 o   20.168   9.7124   0.0000   0.0000  ?   ?   -4.8574   11.574  ?   ?    20.168   9.7124      ?      ? 
1 1 1   30    6   24 o   23.875   7.5850   6.1143   7.5468   1.9299   10.103   11.395   11.350   21.378   9.9087   26.373   11.487 -4.994541 15.17008 
1 1 1   30    7    0 o   46.123   8.2684   25.808   6.5846   26.979   9.2019   24.580   9.4263   47.797   11.079   44.449   12.277 0.000000 0.000000 
1 1 1   30    7    1 o   76.260   3.2997   59.115   5.0287   56.530   7.1187   61.691   7.1047   74.567   4.7734   77.953   4.5570 -3.386330 6.599355 
1 1 1   30    7    2 o  108.178   2.7290  118.281   5.9036  119.552   8.4256  117.056   8.2744  108.744   3.8740  107.612   3.8445 1.132095 5.457910 
1 1 1   30    7    3 o   99.284   2.8142   99.771   5.5847  102.899   7.8556   96.574   7.9409  100.883   3.8934   97.685   4.0645 3.197296 5.628449 
1 1 1   30    7    4 o   46.947   4.8302   22.951   4.4922   24.344   6.0799   21.276   6.6663   48.653   6.2482   45.241   7.3676 3.412060 9.660336 
1 1 1   30    7    5 o   68.906   3.1229   48.258   4.2831   47.065   6.3298   49.266   5.8171   68.066   4.6498   69.746   4.1702 -1.679596 6.245893 
1 1 1   30    7    6 o  161.767   2.5080  264.823   8.0712  257.244   11.949  271.183   10.946  159.545   3.7447  163.988   3.3373 -4.442657 5.016036 
1 1 1   30    7    7 o   77.165   2.7751   60.208   4.2693   59.378   5.7941   61.192   6.3148   76.618   3.7812   77.711   4.0630 -1.093285 5.550223 
1 1 1   30    7    8 o   64.329   3.4524   42.052   4.4291   38.080   6.0452   46.655   6.5076   61.046   4.9513   67.611   4.8126 -6.564720 6.904790 
1 1 1   30    7    9 o   61.519   3.2658   38.640   4.0146   38.731   5.5652   38.542   5.7968   61.622   4.5156   61.415   4.7194 0.2066650 6.531667 
1 1 1   30    7   10 o   80.311   2.6360   65.460   4.2310   62.698   5.9831   68.224   5.9841   78.591   3.8065   82.031   3.6475 -3.439857 5.271943 
1 1 1   30    7   11 o   66.619   2.8548   45.112   3.8003   47.285   5.5126   43.145   5.2462   68.142   4.0449   65.095   4.0296 3.046906 5.709545 
1 1 1   30    7   12 o   82.918   2.4751   69.750   4.1025   72.406   5.9122   67.282   5.6973   84.439   3.5009   81.397   3.4997 3.042000 4.950171 
1 1 1   30    7   13 o   42.044   5.1426   20.379   3.9536   15.498   6.3919   23.404   5.0315   36.679   8.8106   47.408   5.3066 -10.72936 10.28524 
1 1 1   30    7   14 o   71.877   3.0141   52.955   4.3208   58.783   6.3112   47.814   5.9280   75.627   4.1726   68.126   4.3508 7.500481 6.028219 
1 1 1   30    7   15 o   52.443   3.5484   28.460   3.6858   30.411   5.6865   27.046   4.8402   53.863   5.2787   51.022   4.7433 2.840740 7.096721 
1 1 1   30    7   16 o   40.492   5.0453   17.670   3.8967   25.815   6.0442   11.877   5.0974   49.032   6.1635   31.953   7.9895 17.07979 10.09067 
1 1 1   30    7   17 o   40.212   4.5567   17.577   3.6644   17.840   5.1968   17.317   5.1678   40.527   6.4115   39.896   6.4765 0.6311302 9.113343 
1 1 1   30    7   18 o   24.911   6.1278   6.9041   3.7539   5.0333   4.9798   9.3663   5.7129   22.097   8.3067   27.725   9.0110 -5.628017 12.25555 
1 1 1   30    7   19 o   42.494   6.9551   22.200   4.6195   21.854   5.0494   23.980   11.440   44.984   5.6125   40.003   12.728 4.980762 13.91015 
1 1 1   30    7   20 o   39.138   6.6509   23.376   4.8360   25.807   5.3323   12.111   11.478   48.747   5.4694   29.529   12.125 19.21821 13.30190 
1 1 1   30    7   21 f   22.188   8.8758   5.1924   5.9559   5.1924   5.9559  ?   ?    22.188   8.8758  ?   ?       ?      ? 
1 1 1   30    7   22 o   40.461   8.7961   26.809   7.8237   27.299   10.257   26.128   12.099   42.278   11.727   38.644   13.113 3.634151 17.59222 
1 1 1   30    7   23 o   21.694   7.0921   0.8930   6.9522  -2.1249   8.7542   6.0467   11.440   19.084   8.9584   24.304   10.997 -5.219742 14.18430 
1 1 1   30    7   24 o   28.380   8.0255   15.070   7.4086   19.018   9.4896   8.9077   11.856   32.225   11.556   24.534   11.139 7.690773 16.05101 
1 1 1   30    8    0 o   23.155   9.1000   8.0384   6.1900   9.4576   8.6519   6.5501   8.8597   24.616   13.110   21.694   12.624 0.000000 0.000000 
1 1 1   30    8    1 o  128.224   2.6346  166.079   6.7562  167.870   9.5585  164.290   9.5508  128.921   3.7071  127.526   3.7446 1.394684 5.269258 
1 1 1   30    8    2 o  109.360   2.7015  120.864   5.9082  120.510   8.2940  121.228   8.4181  109.204   3.7975  109.515   3.8434 -0.3108368 5.402987 
1 1 1   30    8    3 o   86.291   2.7139   74.793   4.6464   78.892   7.1038   71.729   6.1425   88.299   4.0226   84.283   3.6440 4.015152 5.427705 
1 1 1   30    8    4 o  121.261   2.4193  147.106   5.8133  156.988   8.9563  139.912   7.6417  124.698   3.5912  117.824   3.2429 6.873657 4.838666 
1 1 1   30    8    5 o   97.550   2.4245   95.311   4.7084   83.792   6.3817  109.072   6.9752   91.110   3.5022  103.989   3.3538 -12.87979 4.849053 
1 1 1   30    8    6 o  176.306   2.3968  313.729   8.4508  315.712   12.031  311.797   11.873  176.850   3.4013  175.762   3.3777 1.088379 4.793538 
1 1 1   30    8    7 o  119.412   2.2364  143.863   5.3411  144.121   7.5505  143.604   7.5563  119.521   3.1587  119.303   3.1669 0.2173080 4.472826 
1 1 1   30    8    8 o   97.049   2.5213   94.542   4.8421   90.115   6.3400  100.738   7.5008   94.413   3.3576   99.684   3.7623 -5.271652 5.042643 
1 1 1   30    8    9 o   55.090   3.6119   30.642   3.9440   27.217   5.1755   35.386   6.0908   51.504   5.0243   58.677   5.1902 -7.172417 7.223702 
1 1 1   30    8   10 o   73.430   2.7440   54.562   4.0188   49.402   5.4955   60.493   5.8919   69.696   3.9425   77.164   3.8178 -7.467712 5.488054 
1 1 1   30    8   11 o   61.733   3.3125   39.461   4.0067   41.031   5.2365   37.243   6.2232   63.406   4.1293   60.061   5.1807 3.344593 6.625055 
1 1 1   30    8   12 o   56.051   3.4228   32.528   3.8259   30.340   5.4783   34.611   5.3454   54.124   5.0609   57.979   4.6098 -3.854233 6.845654 
1 1 1   30    8   13 o   36.323   5.5441   13.870   3.8471   20.527   6.3911   10.087   4.8176   42.855   7.7401   29.790   7.9396 13.06474 11.08812 
1 1 1   30    8   14 o   65.096   3.0638   42.643   3.9393   51.009   6.1849   36.933   5.1098   70.310   4.3983   59.882   4.2665 10.42770 6.127675 
1 1 1   30    8   15 o   17.697   5.4011  -0.1404   3.5707   2.6152   5.2692  -2.4805   4.8556   20.114   8.2300   15.281   6.9968 4.832693 10.80226 
1 1 1   30    8   16 o   48.654   3.9409   25.118   3.8346   24.960   5.3889   25.279   5.4576   48.509   5.5545   48.799   5.5919 -0.2898941 7.881762 
1 1 1   30    8   17 o   16.683   5.2541  -1.6367   3.6421   1.9664   5.4235  -4.5961   4.9153   19.412   8.1789   13.953   6.5976 5.459281 10.50826 
1 1 1   30    8   18 o   27.149   6.7017   8.7863   4.3715   8.1713   5.4970   9.8445   7.2105   26.141   8.8390   28.158   10.076 -2.017466 13.40347 
1 1 1   30    8   19 o   39.071   7.0198   18.937   4.6674   18.499   5.1454   20.968   11.088   40.927   6.2860   37.215   12.554 3.712875 14.03962 
1 1 1   30    8   20 o   36.965   6.9472   18.992   4.8485   19.642   5.3942   16.255   11.063   41.748   6.4604   32.181   12.301 9.566956 13.89434 
1 1 1   30    8   21 o   33.724   6.9097   16.754   4.7759   17.842   5.2776   11.836   11.223   38.870   7.0484   28.578   11.887 10.29195 13.81944 
1 1 1   30    8   22 o   25.088   10.693   7.9165   9.4512   7.9165   9.4512  ?   ?    25.088   10.693  ?   ?       ?      ? 
1 1 1   30    8   23 o   24.174   7.5975   6.1006   7.1644   3.6846   9.1315   9.9692   11.555   22.125   9.9270   26.222   11.504 -4.097315 15.19499 
1 1 1   30    9    0 o  148.030   3.2816  221.090   9.6418  217.452   12.930  225.646   14.470  146.734   4.4149  149.327   4.8565 0.000000 0.000000 
1 1 1   30    9    1 o   74.206   2.9315   55.775   4.3468   52.727   6.1078   58.904   6.1875   72.131   4.2338   76.281   4.0557 -4.150223 5.862968 
1 1 1   30    9    2 o  123.227   2.2985  153.069   5.6640  152.565   8.0677  153.560   7.9539  123.018   3.2791  123.436   3.2219 -0.4177780 4.597032 
1 1 1   30    9    3 o   59.790   3.3294   36.355   3.9798   37.728   5.6648   35.018   5.5926   60.916   4.6496   58.663   4.7667 2.253120 6.658869 
1 1 1   30    9    4 o   58.569   3.3147   34.983   3.8726   37.519   5.4446   32.386   5.5093   60.766   4.4799   56.372   4.8866 4.394115 6.629358 
1 1 1   30    9    5 o   75.027   2.7461   56.999   4.1193   55.027   5.7812   59.032   5.8710   73.700   3.9221   76.354   3.8446 -2.654259 5.492167 
1 1 1   30    9    6 o   80.596   2.5488   65.651   4.1056   62.512   5.7029   69.029   5.9155   78.592   3.6282   82.600   3.5808 -4.007988 5.097608 
1 1 1   30    9    7 o   43.251   4.4339   19.965   3.6467   24.498   5.1253   15.316   5.1898   48.840   5.2470   37.661   7.1488 11.17926 8.867728 
1 1 1   30    9    8 o   50.208   4.1119   26.969   3.9613   30.455   5.1697   22.010   6.1650   54.558   4.7378   45.858   6.7219 8.700314 8.223786 
1 1 1   30    9    9 f   49.520   4.0245   25.912   3.8746   28.320   5.0870   22.584   5.9795   52.551   4.8400   46.489   6.4311 6.062450 8.048927 
1 1 1   30    9   10 o   36.099   5.1137   14.230   3.5945   15.374   4.8234   12.801   5.3907   38.323   6.2931   33.876   8.0620 4.446659 10.22739 
1 1 1   30    9   11 o  136.977   2.2034  189.614   6.0279  181.365   8.2625  199.000   8.8138  133.816   3.0872  140.138   3.1447 -6.321655 4.406818 
1 1 1   30    9   12 o   53.632   3.5207   29.942   3.7357   30.599   4.9710   29.089   5.6626   54.465   4.5634   52.798   5.3625 1.667412 7.041395 
1 1 1   30    9   13 o   62.217   2.9409   39.854   3.6391   34.785   5.1002   45.111   5.1941   58.084   4.3903   66.351   3.9141 -8.266865 5.881793 
1 1 1   30    9   14 o   50.976   3.6376   26.804   3.6711   22.133   4.9041   32.757   5.5368   45.908   5.3412   56.044   4.9397 -10.13544 7.275236 
1 1 1   30    9   15 o   29.934   6.4164   10.799   4.1394   9.6111   6.8998   11.467   5.1740   28.560   9.8917   31.308   8.1752 -2.748074 12.83275 
1 1 1   30    9   16 o   46.258   4.1238   22.959   3.8063   21.543   5.4273   24.330   5.3396   44.725   6.0674   47.791   5.5864 -3.065830 8.247529 
1 1 1   30    9   17 f   22.143   5.8229   5.1156   3.4630   5.6615   4.7970   4.5215   5.0045   22.783   8.2118   21.503   8.2578 1.279716 11.64586 
1 1 1   30    9   18 o   23.722   6.2968   4.1613   4.1089   0.3621   5.0481   11.619   7.0728   17.408   7.6205   30.036   10.026 -12.62868 12.59354 
1 1 1   30    9   19 o   41.703   6.9384   22.613   4.9526   22.711   5.5592   22.234   10.903   45.326   6.1325   38.080   12.448 7.246655 13.87690 
1 1 1   30    9   20 o   23.065   6.8193   5.3317   4.8195   6.0686   5.4033   2.4638   10.660   22.901   8.6425   23.229   10.551 -0.3283043 13.63864 
1 1 1   30    9   21 f   22.923   6.8295   5.1310   4.6977   5.4653   5.2120   3.6833   10.845   22.055   8.4396   23.792   10.740 -1.736990 13.65893 
1 1 1   30    9   22 o   19.467   6.4417  -4.9606   6.8184   5.4386   9.1635 -17.8602   10.206   23.201   10.211   15.732   7.8560 7.468410 12.88339 
1 1 1   30    9   23 f   25.006   7.3241   8.3290   6.1102   13.576   9.1123   4.0427   8.2363   28.453   11.097   21.560   9.5618 6.893345 14.64813 
1 1 1   30   10    0 o   15.642   7.0344   0.1162   5.1671   4.5834   6.4625  -7.8012   8.6035   18.422   10.754   12.863   9.0713 0.000000 0.000000 
1 1 1   30   10    1 o  109.033   2.3322  119.952   5.0850  119.639   7.2455  120.256   7.1383  108.885   3.3272  109.182   3.2690 -0.2974548 4.664360 
1 1 1   30   10    2 o   33.726   5.6530   12.477   3.7706   10.671   5.3765   14.226   5.2894   31.203   8.4199   36.248   7.5454 -5.044647 11.30607 
1 1 1   30   10    3 o   27.400   5.4201   7.1799   3.6515   14.293   5.2410   0.4701   5.0903   36.337   7.4679   18.463   7.8576 17.87350 10.84024 
1 1 1   30   10    4 o   28.762   6.0220   9.3019   3.9395   12.223   5.0091   4.5662   6.3783   33.466   7.6477   24.059   9.3043 9.407652 12.04397 
1 1 1   30   10    5 o   49.659   4.3229   25.767   4.1351   26.440   5.2380   24.654   6.7363   50.775   5.1581   48.543   6.9386 2.232010 8.645801 
1 1 1   30   10    6 o   98.038   2.3500   97.246   4.6045  100.561   6.4765   93.857   6.5474   99.753   3.2463   96.323   3.3987 3.430679 4.699943 
1 1 1   30   10    7 o  110.002   2.2747  122.275   5.0033  120.683   6.9838  123.953   7.1714  109.275   3.1955  110.730   3.2382 -1.454811 4.549472 
1 1 1   30   10    8 o   82.103   2.5540   68.258   4.1885   66.204   5.7517   70.577   6.1116   80.806   3.5589   83.399   3.6641 -2.592140 5.107985 
1 1 1   30   10    9 o   89.956   2.6000   82.405   4.6174   83.452   6.0869   80.985   7.0866   90.750   3.3536   89.162   3.9740 1.588310 5.199956 
1 1 1   30   10   10 o   49.528   3.5870   25.129   3.5361   22.725   4.7344   28.162   5.3178   46.882   5.0493   52.174   5.0962 -5.292278 7.174079 
1 1 1   30   10   11 o   84.686   2.4770   72.648   4.1843   66.864   5.6888   79.466   6.1762   81.030   3.5103   88.343   3.4956 -7.313248 4.953953 
1 1 1   30   10   12 o  100.011   2.6232   99.529   5.0705  112.580   8.5280   92.393   6.3063  104.729   4.0715   95.293   3.3089 9.435783 5.246481 
1 1 1   30   10   13 o   50.016   3.9066   26.298   3.9066   25.720   5.4398   26.913   5.6138   49.461   5.4991   50.572   5.5503 -1.111103 7.813245 
1 1 1   30   10   14 o   28.202   6.2569   9.9297   4.3989   1.5946   8.1884   13.311   5.2154   22.424   9.7616   33.980   7.8299 -11.55665 12.51384 
1 1 1   30   10   15 o   60.524   3.3387   38.319   4.0338   36.265   5.7594   40.297   5.6515   58.833   4.8948   62.215   4.5419 -3.382153 6.677391 
1 1 1   30   10   16 o   56.899   3.4237   34.094   3.8816   30.394   5.4015   38.045   5.5818   53.587   5.0400   60.211   4.6352 -6.623650 6.847361 
1 1 1   30   10   17 o   21.322   5.4618   3.1804   3.9633   9.1701   4.7855  -9.9000   7.0719   27.656   8.1230   14.988   7.3037 12.66768 10.92366 
1 1 1   30   10   18 f   21.417   6.1921   3.7312   4.0373   3.1317   4.9728   4.8907   6.9153   19.790   8.0296   23.043   9.4284 -3.253363 12.38426 
1 1 1   30   10   19 o   36.633   7.2196   18.822   5.2731   19.440   6.1196   17.042   10.391   40.069   7.9182   33.198   12.074 6.870888 14.43911 
1 1 1   30   10   20 o   40.154   7.0262   19.559   4.8248   17.583   5.4235   27.056   10.564   38.353   7.3324   41.956   11.988 -3.602737 14.05249 
1 1 1   30   10   21 o   28.874   7.1294   11.599   4.6577   11.630   5.1782   11.466   10.660   29.992   8.3369   27.757   11.568 2.235100 14.25885 
1 1 1   30   10   22 o   24.243   7.5514   5.8787   7.0204   2.1492   9.0804   11.421   11.069   21.352   9.7089   27.134   11.569 -5.781891 15.10280 
1 1 1   30   10   23 o   18.758   8.8934  -1.6620   8.9844  -1.6620   8.9844  ?   ?    18.758   8.8934  ?   ?       ?      ? 
1 1 1   30   11    0 o  118.438   4.0375  136.472   9.1126  167.475   15.865  121.208   11.132  127.807   6.2383  109.070   5.1274 0.000000 0.000000 
1 1 1   30   11    1 o   90.585   2.7537   82.141   4.8833   78.169   6.2296   88.471   7.8648   87.892   3.5439   93.277   4.2158 -5.385124 5.507445 
1 1 1   30   11    2 o   82.049   2.9337   68.946   4.6610   70.599   5.9382   66.293   7.5227   83.517   3.5551   80.580   4.6678 2.936630 5.867473 
1 1 1   30   11    3 o   90.396   2.7097   83.082   4.7902   83.819   6.1778   81.972   7.5855   91.038   3.3930   89.753   4.2257 1.284988 5.419323 
1 1 1   30   11    4 o   65.136   3.3263   42.553   4.2311   39.793   5.3585   47.122   6.8954   62.505   4.2864   67.766   5.0877 -5.261383 6.652658 
1 1 1   30   11    5 o   44.702   4.5429   20.571   3.9935   19.443   5.1401   22.288   6.3429   43.311   5.9339   46.093   6.8806 -2.781540 9.085884 
1 1 1   30   11    6 o   39.292   5.2406   16.911   3.9267   18.149   5.1000   15.108   6.1535   41.776   6.1040   36.808   8.5205 4.968124 10.48129 
1 1 1   30   11    7 o   59.822   3.4620   37.129   4.0330   38.599   5.2115   34.934   6.3676   61.510   4.2362   58.133   5.4768 3.377388 6.923944 
1 1 1   30   11    8 o   79.432   2.8154   64.406   4.4003   64.877   5.7461   63.738   6.8424   79.922   3.5948   78.942   4.3338 0.9802551 5.630726 
1 1 1   30   11    9 o   72.181   2.6770   52.552   3.8311   57.247   5.9019   49.133   5.0364   74.881   3.9409   69.482   3.6243 5.399567 5.354045 
1 1 1   30   11   10 o   77.786   2.6695   61.041   4.1021   57.282   5.3338   66.485   6.4180   74.980   3.5568   80.591   3.9819 -5.610428 5.339085 
1 1 1   30   11   11 o   18.793   5.5275   0.6120   3.6954   4.3396   5.0896  -3.5441   5.3741   21.965   8.3589   15.620   7.2348 6.345411 11.05496 
1 1 1   30   11   12 o   38.311   5.1532   16.554   3.8073   22.144   5.4044   11.046   5.3645   45.740   5.9078   30.883   8.4451 14.85677 10.30641 
1 1 1   30   11   13 o  110.171   2.7125  123.853   5.8866  129.712   9.2405  119.851   7.6368  112.120   4.1208  108.221   3.5283 3.899834 5.424950 
1 1 1   30   11   14 o   45.879   5.3283   21.244   4.5181   31.406   8.3170   16.990   5.3813   52.926   7.8571   38.831   7.1993 14.09501 10.65669 
1 1 1   30   11   15 o   26.170   5.8831   7.9900   3.5022   6.5713   4.9598   9.4007   4.9459   24.179   8.3855   28.161   8.2538 -3.981308 11.76612 
1 1 1   30   11   16 o   27.731   5.8635   9.2624   3.5073   9.7688   4.8637   8.7137   5.0625   28.533   8.1282   26.930   8.4532 1.603441 11.72706 
1 1 1   30   11   17 o   65.338   3.9233   46.969   4.9246   50.326   6.3253   41.802   7.8473   69.124   4.5753   61.552   6.3745 7.572258 7.846516 
1 1 1   30   11   18 o   33.565   6.4591   13.826   4.2709   12.303   5.2409   16.838   7.3690   31.588   8.2184   35.542   9.9668 -3.953304 12.91818 
1 1 1   30   11   19 o   24.321   6.8839   6.5089   4.4095   6.3424   4.8987   7.2195   10.123   23.087   8.3008   25.554   10.984 -2.466297 13.76776 
1 1 1   30   11   20 o   29.005   7.3351   11.655   5.1231   11.734   5.9086   11.414   10.283   29.778   9.0895   28.231   11.515 1.546984 14.67023 
1 1 1   30   11   21 o   19.516   6.2844   1.3550   4.5655   1.5841   5.0884   0.4091   10.340   17.750   7.7105   21.283   9.9258 -3.533260 12.56876 
1 1 1   30   11   22 o   40.170   8.5217   26.779   7.3627   21.729   9.6047   33.975   11.466   35.744   11.684   44.596   12.408 -8.852100 17.04341 
1 1 1   30   12    0 o   43.348   6.9442   21.887   4.8174   21.885   5.7661   21.892   8.7665   45.499   6.5532   41.196   12.245 0.000000 0.000000 
1 1 1   30   12    1 o   73.381   3.1790   54.153   4.5977   50.453   5.9366   59.699   7.2680   70.386   4.2172   76.376   4.7580 -5.990181 6.357913 
1 1 1   30   12    2 o  122.309   2.4779  151.243   5.9842  149.847   7.8462  153.184   9.2523  121.755   3.2222  122.863   3.7653 -1.107964 4.955789 
1 1 1   30   12    3 o   56.627   4.3485   33.278   4.9135   36.548   7.1116   30.292   6.7965   59.337   5.9925   53.916   6.3028 5.421265 8.696918 
1 1 1   30   12    4 o   82.592   3.1473   69.822   5.1831   67.447   7.5488   71.941   7.1292   81.182   4.6493   84.003   4.2434 -2.821236 6.294673 
1 1 1   30   12    5 o   50.260   3.5072   26.005   3.5059   25.455   5.2057   26.462   4.7428   49.695   5.2377   50.825   4.6658 -1.130436 7.014455 
1 1 1   30   12    6 o   77.489   2.6904   59.286   4.1042   72.066   6.5428   50.995   5.2700   84.144   3.8879   70.834   3.7199 13.30998 5.380850 
1 1 1   30   12    7 o   81.715   2.7746   66.333   4.4504   59.537   5.6713   77.227   7.1800   76.492   3.7071   86.938   4.1294 -10.44595 5.549287 
1 1 1   30   12    8 o   50.327   4.1337   27.657   3.9560   32.012   5.1677   21.491   6.1485   55.746   4.6350   44.907   6.8458 10.83855 8.267315 
1 1 1   30   12    9 o   28.352   6.0828   9.2040   3.7380   9.8426   4.8034   8.2236   5.9520   29.458   7.9628   27.246   9.1976 2.212156 12.16558 
1 1 1   30   12   10 o   56.448   4.4241   33.318   4.6327   32.423   5.5717   35.324   8.3386   55.843   4.9887   57.052   7.3078 -1.209240 8.848245 
1 1 1   30   12   11 o   58.712   3.2227   35.688   3.7760   35.387   5.5078   35.954   5.1869   58.409   4.7149   59.015   4.3946 -0.6058426 6.445338 
1 1 1   30   12   12 o   25.580   6.0097   7.3617   3.5925   6.8785   5.0074   7.8743   5.1572   24.888   8.4362   26.273   8.5615 -1.385447 12.01950 
1 1 1   30   12   13 o   65.973   3.0802   45.115   4.0625   46.957   5.8133   43.358   5.6795   67.309   4.3184   64.638   4.3933 2.670464 6.160328 
1 1 1   30   12   14 o   33.369   6.0041   14.888   4.4971   5.1634   8.0436   19.311   5.4241   24.615   10.136   42.122   6.4386 -17.50679 12.00827 
1 1 1   30   12   15 f   35.354   5.2944   14.479   3.6323   12.088   4.9771   17.203   5.3131   31.934   7.8401   38.774   7.1172 -6.840515 10.58876 
1 1 1   30   12   16 o   56.807   4.1833   34.305   4.6210   31.853   5.8106   38.525   7.6225   54.540   5.3269   59.075   6.4515 -4.535622 8.366503 
1 1 1   30   12   17 f   54.636   4.4505   33.505   4.6508   34.936   5.8951   31.145   7.5685   57.072   5.1646   52.200   7.2495 4.872231 8.901047 
1 1 1   30   12   18 o   23.367   6.2943   6.3434   4.2139   8.1415   5.1449   2.6791   7.3448   25.528   8.5513   21.207   9.2385 4.321449 12.58867 
1 1 1   30   12   19 o   36.349   6.8331   17.811   4.6406   17.930   5.2061   17.349   10.238   39.668   6.5622   33.030   11.988 6.637207 13.66624 
1 1 1   30   12   20 o   30.561   6.6022   13.725   4.3226   14.682   4.7698   9.3297   10.225   34.905   7.0793   26.217   11.146 8.687397 13.20446 
1 1 1   30   12   21 o   30.016   7.5263   12.840   5.1613   11.453   5.9515   17.048   10.366   28.714   9.1846   31.318   11.926 -2.604038 15.05261 
1 1 1   30   12   22 o   21.038   6.8210   2.2786   6.8537   7.6032   8.9333  -5.3395   10.685   23.411   10.194   18.666   9.0659 4.744835 13.64196 
1 1 1   30   13    0 o   70.129   5.2462   53.107   7.0694   42.844   10.647   61.200   9.4542   63.588   8.4307   76.670   6.2462 0.000000 0.000000 
1 1 1   30   13    1 o   75.561   3.4563   58.493   5.2170   62.068   7.5930   55.295   7.1803   77.745   4.8832   73.377   4.8927 4.367874 6.912664 
1 1 1   30   13    2 o   96.741   2.5052   94.948   4.8188   94.764   7.2088   95.097   6.4792   96.581   3.7320   96.901   3.3432 -0.3195801 5.010441 
1 1 1   30   13    3 o   55.169   3.4056   31.338   3.7473   29.124   5.3491   33.471   5.2511   53.185   5.0288   57.152   4.5940 -3.966946 6.811260 
1 1 1   30   13    4 f   58.483   3.1978   35.035   3.7270   39.084   5.3567   31.236   5.1888   61.815   4.3329   55.151   4.7042 6.664074 6.395602 
1 1 1   30   13    5 o   48.874   3.7348   24.778   3.6369   27.375   5.1717   22.238   5.1155   51.492   5.0219   46.255   5.5296 5.236629 7.469656 
1 1 1   30   13    6 o   37.012   4.7461   14.845   3.3819   10.671   4.6707   19.445   4.9033   30.878   7.6036   43.146   5.6821 -12.26823 9.492175 
1 1 1   30   13    7 o   35.158   5.2118   13.871   3.5456   12.260   5.1657   15.306   4.8754   32.917   7.9291   37.400   6.7662 -4.483276 10.42361 
1 1 1   30   13    8 o   37.552   5.7529   15.883   4.1333   16.776   6.5241   15.284   5.3421   38.123   8.7389   36.980   7.4844 1.142387 11.50585 
1 1 1   30   13    9 o   54.056   3.7368   30.563   4.0121   35.163   5.7565   26.217   5.5949   58.159   4.9489   49.953   5.6002 8.206593 7.473544 
1 1 1   30   13   10 o   21.581   5.8527   4.0874   3.5687   5.1298   4.9823   2.9892   5.1140   22.742   8.3520   20.421   8.2014 2.321541 11.70548 
1 1 1   30   13   11 o   39.072   5.6672   18.304   4.2602   22.079   5.5657   12.963   6.6202   45.413   6.1279   32.730   9.5351 12.68311 11.33444 
1 1 1   30   13   12 o   74.156   3.2805   57.579   4.7703   58.834   6.2153   55.780   7.4416   75.462   4.1182   72.850   5.1074 2.611687 6.560901 
1 1 1   30   13   13 o   49.673   3.8996   26.142   3.8514   30.246   5.6313   22.535   5.2791   53.452   5.2677   45.894   5.7514 7.558090 7.799128 
1 1 1   30   13   14 o   71.138   3.8602   56.948   4.9969   46.106   8.5641   62.545   6.1528   64.622   6.6263   77.654   3.9617 -13.03236 7.720306 
1 1 1   30   13   15 o   30.827   5.7848   11.334   3.6900   14.638   5.4156   8.4708   5.0415   35.110   7.9032   26.544   8.4496 8.566183 11.56958 
1 1 1   30   13   16 o   44.285   5.2544   22.270   4.3175   21.349   5.3256   24.035   7.3748   44.123   6.0349   44.447   8.6033 -0.3235168 10.50889 
1 1 1   30   13   17 o   22.878   6.1116   5.8130   4.1263   8.4599   5.0490   0.4902   7.1599   26.073   8.4712   19.683   8.8117 6.389938 12.22326 
1 1 1   30   13   18 o   37.333   5.8897   18.676   4.2355   21.423   5.2063   13.300   7.2837   43.855   5.9358   30.810   10.175 13.04443 11.77949 
1 1 1   30   13   19 o   44.686   6.7509   27.133   5.0488   27.802   5.7386   24.843   10.621   50.036   5.7344   39.337   12.224 10.69948 13.50179 
1 1 1   30   13   20 o   22.189   6.7402   4.4897   4.4693   3.8257   4.9605   7.3538   10.302   19.717   8.0127   24.662   10.841 -4.945580 13.48043 
1 1 1   30   13   21 o   29.303   6.8885   13.981   5.2302   16.415   6.0800   7.0533   10.257   34.678   8.7588   23.929   10.634 10.74854 13.77700 
1 1 1   30   14    0 o   65.323   4.1022   40.897   4.8988   35.464   5.7793   54.762   9.2329   58.455   5.0141   72.190   6.4940 0.000000 0.000000 
1 1 1   30   14    1 o   24.766   6.1306   4.4007   4.0079   11.506   6.5113   0.0666   5.0855   31.679   9.5165   17.854   7.7313 13.82510 12.26113 
1 1 1   30   14    2 o   51.439   4.3521   27.849   4.3833   27.552   6.9058   28.049   5.6724   50.945   6.7778   51.933   5.4613 -0.9881287 8.704261 
1 1 1   30   14    3 o   21.077   5.7532   3.6410   3.4397   4.0838   4.7963   3.1720   4.9357   21.531   8.1375   20.623   8.1348 0.9075775 11.50631 
1 1 1   30   14    4 o   53.420   3.4049   29.532   3.6319   28.211   5.1989   30.791   5.0758   52.192   4.9806   54.649   4.6440 -2.457035 6.809753 
1 1 1   30   14    5 o   53.486   3.3573   29.569   3.5908   29.362   5.0267   29.784   5.1311   53.307   4.7148   53.664   4.7808 -0.3572884 6.714553 
1 1 1   30   14    6 o   22.722   5.7171   5.2077   3.3048   6.2215   4.5356   4.0603   4.8252   24.036   8.0290   21.408   8.1411 2.628782 11.43425 
1 1 1   30   14    7 o   88.084   2.4932   79.230   4.3619   80.009   5.8546   78.257   6.5394   88.677   3.3010   87.490   3.7372 1.186943 4.986363 
1 1 1   30   14    8 o   36.221   5.3069   14.768   3.7177   15.205   5.1872   14.307   5.3310   36.902   7.2878   35.541   7.7162 1.361160 10.61377 
1 1 1   30   14    9 o   46.539   3.9646   22.878   3.6861   23.213   5.1207   22.519   5.3102   46.960   5.4523   46.119   5.7571 0.8402863 7.929112 
1 1 1   30   14   10 o   26.125   5.5469   7.9133   3.2833   4.8967   4.9609   10.265   4.3797   22.279   8.3075   29.971   7.3523 -7.691408 11.09380 
1 1 1   30   14   11 o   61.023   3.4917   38.775   4.2151   37.395   5.5284   40.692   6.5142   59.911   4.6139   62.134   5.2420 -2.223461 6.983304 
1 1 1   30   14   12 o   24.481   5.8163   5.9521   3.5951   10.790   5.4445   2.2117   4.7872   30.007   8.6166   18.955   7.8150 11.05266 11.63268 
1 1 1   30   14   13 o   23.852   6.8066   5.3528   4.8748   5.3752   8.1325   5.3402   6.0902   24.534   10.156   23.171   9.0646 1.362774 13.61324 
1 1 1   30   14   14 o   31.944   7.0755   14.391   5.5094   5.1240   10.858   17.604   6.3936   25.812   11.239   38.075   8.5987 -12.26290 14.15093 
1 1 1   30   14   15 o   27.965   6.5670   9.4635   4.1129   8.6670   5.0334   11.064   7.1345   26.686   8.4375   29.244   10.065 -2.558395 13.13397 
1 1 1   30   14   16 o   27.720   6.0470   9.9968   4.2723   14.512   5.4284   2.6478   6.9251   34.460   8.0197   20.981   9.0527 13.47893 12.09408 
1 1 1   30   14   17 o   33.796   5.6970   16.233   4.3896   22.273   5.4646   5.2453   7.3703   44.584   6.1284   23.008   9.6055 21.57580 11.39404 
1 1 1   30   14   18 o   24.804   6.0101   7.6206   4.2578   11.989   5.2847  -0.4619   7.1882   30.671   8.3798   18.936   8.6177 11.73538 12.02024 
1 1 1   30   14   19 o   30.557   6.6999   14.112   4.5821   15.283   5.1657   9.7902   9.9244   34.985   7.5956   26.129   11.039 8.856403 13.39974 
1 1 1   30   14   20 o   31.040   7.3904   12.547   4.5966   10.688   5.1133   20.380   10.494   28.302   8.4193   33.777   12.148 -5.475487 14.78076 
1 1 1   30   15    0 o   20.698   7.7585   6.8488   4.7463   9.3646   5.7567   1.5085   8.3872   24.546   11.037   16.851   10.907 0.000000 0.000000 
1 1 1   30   15    1 o   26.806   5.5785   8.1162   3.2509   9.7074   4.4409   6.2791   4.7719   29.363   7.5271   24.249   8.2355 5.113928 11.15709 
1 1 1   30   15    2 o   73.032   3.0803   54.945   4.3673   54.681   7.0619   55.108   5.5574   72.635   4.8612   73.428   3.7842 -0.7936172 6.160521 
1 1 1   30   15    3 o   54.289   3.1982   29.941   3.4404   25.100   4.5762   36.233   5.2175   49.276   4.6434   59.303   4.3990 -10.02689 6.396317 
1 1 1   30   15    4 o   46.651   3.8926   22.616   3.6162   20.520   4.8556   25.225   5.4188   44.253   5.4862   49.049   5.5238 -4.796738 7.785252 
1 1 1   30   15    5 o   40.007   4.9131   17.638   3.7763   21.726   5.3727   13.645   5.3090   45.342   5.9246   34.672   7.8391 10.67015 9.826103 
1 1 1   30   15    6 o   61.918   3.4564   40.075   4.2395   41.762   5.7005   37.987   6.3418   63.571   4.4836   60.264   5.2617 3.306992 6.912831 
1 1 1   30   15    7 o   21.001   5.9203   3.3980   3.7267   3.6721   4.9288   3.0321   5.6945   20.922   8.1609   21.080   8.5789 -0.1581154 11.84054 
1 1 1   30   15    8 o   22.527   5.6430   4.1633   3.5724  -0.5228   4.9517   9.2496   5.1588   16.871   7.4569   28.182   8.4716 -11.31096 11.28595 
1 1 1   30   15    9 o   63.729   3.1649   42.276   4.0222   45.712   5.6768   38.812   5.6998   66.441   4.2721   61.017   4.6706 5.423290 6.329730 
1 1 1   30   15   10 o   24.011   5.6808   6.1469   3.3748   3.2340   4.7554   9.1024   4.7901   20.087   7.9653   27.936   8.1019 -7.848839 11.36165 
1 1 1   30   15   11 o   31.386   5.7677   11.286   3.7983   6.9715   5.0637   16.837   5.7435   24.730   8.4828   38.043   7.8170 -13.31233 11.53533 
1 1 1   30   15   12 o   30.140   5.7658   10.896   3.5633   10.192   4.9960   11.626   5.0836   29.114   8.2203   31.167   8.0874 -2.052359 11.53163 
1 1 1   30   15   13 o   16.797   5.3016  -0.9414   3.7019  -3.2985   5.3553   1.2157   5.1230   15.351   7.1530   18.243   7.8269 -2.892450 10.60313 
1 1 1   30   15   14 o   18.858   6.0227  -0.3478   4.6605   2.2327   5.2536  -9.8797   10.097   19.226   8.0728   18.489   8.9400 0.7370567 12.04549 
1 1 1   30   15   15 o   33.778   7.4406   12.266   4.3755   10.208   4.7614   23.443   11.095   28.828   7.9880   38.728   12.556 -9.899891 14.88121 
1 1 1   30   15   16 o   37.409   5.8483   18.702   4.3561   23.084   5.5838   11.887   6.9630   45.383   6.1519   29.435   9.9481 15.94816 11.69658 
1 1 1   30   15   17 o   46.466   4.9388   23.875   4.4791   19.762   5.6374   30.918   7.3765   41.452   6.7999   51.479   7.1645 -10.02719 9.877666 
1 1 1   30   15   18 o   29.227   6.6685   11.344   4.3090   9.3280   5.3909   14.910   7.1706   26.438   8.7533   32.015   10.063 -5.576416 13.33698 
1 1 1   30   15   19 o   33.482   8.3793   19.149   7.0349   20.584   10.040   17.764   9.8605   34.680   11.940   32.283   11.760 2.397331 16.75858 
1 1 1   30   15   20 o   22.940   7.1867   5.9425   6.8643   11.005   9.3297  -0.0322   10.135   25.719   10.776   20.161   9.5112 5.557930 14.37337 
1 1 1   30   16    0 f   22.929   8.1858   8.9532   5.0948   10.987   5.6630   0.3179   11.670   27.374   10.805   18.485   12.300 0.000000 0.000000 
1 1 1   30   16    1 f   38.553   4.8984   16.246   3.6878   17.759   5.2613   14.784   5.1706   40.770   6.4524   36.336   7.3719 4.433311 9.796857 
1 1 1   30   16    2 o   29.839   5.5042   9.7315   3.4447   5.9464   4.5848   14.638   5.2200   23.599   8.0724   36.080   7.4847 -12.48087 11.00837 
1 1 1   30   16    3 o   54.318   4.6124   32.943   4.5241   28.000   7.9834   35.281   5.4908   50.315   7.9333   58.320   4.7075 -8.004036 9.224895 
1 1 1   30   16    4 o   49.132   3.9039   25.466   3.8236   23.270   5.4179   27.645   5.3968   46.901   5.7759   51.363   5.2536 -4.462486 7.807759 
1 1 1   30   16    5 o   86.033   2.6339   75.661   4.5220   79.061   6.6683   72.766   6.1528   87.775   3.7985   84.291   3.6497 3.484261 5.267747 
1 1 1   30   16    6 o   35.691   5.3269   14.538   3.6823   13.760   5.2815   15.273   5.1365   34.574   7.8201   36.809   7.2352 -2.234753 10.65373 
1 1 1   30   16    7 o   16.236   5.1770  -1.6066   3.5895  -2.3760   5.1130  -0.8589   5.0406   15.760   7.2010   16.711   7.4398 -0.9513044 10.35398 
1 1 1   30   16    8 o   58.522   3.3537   35.771   3.9247   34.972   5.5360   36.579   5.5648   57.842   4.7854   59.201   4.6999 -1.359352 6.707397 
1 1 1   30   16    9 o   46.335   4.0941   23.148   3.7436   27.151   5.2880   19.126   5.3006   50.669   5.2182   42.001   6.3100 8.667301 8.188149 
1 1 1   30   16   10 o   50.656   3.6605   27.295   3.6877   30.750   5.2553   23.944   5.1759   53.991   4.8669   47.320   5.4690 6.670937 7.320932 
1 1 1   30   16   11 o   21.761   6.0085   4.5231   3.7890   4.9678   5.2629   4.0447   5.4592   22.179   8.4825   21.343   8.5120 0.8363609 12.01697 
1 1 1   30   16   12 o   47.901   4.4394   24.849   4.2141   20.828   5.6289   29.976   6.3564   43.411   6.4832   52.391   6.0663 -8.979721 8.878760 
1 1 1   30   16   13 o   44.011   5.1252   21.344   4.3933   18.977   5.5126   25.466   7.2733   41.176   6.6940   46.846   7.7629 -5.670177 10.25047 
1 1 1   30   16   14 o   24.706   6.5246   6.6338   4.2582   4.3765   5.3616   10.490   7.0078   21.219   8.4441   28.194   9.9489 -6.974401 13.04924 
1 1 1   30   16   15 o   20.399   6.5143   0.6233   5.6770  -5.6823   10.276   3.3930   6.8106   19.584   9.3625   21.214   9.0603 -1.629944 13.02867 
1 1 1   30   16   16 o   27.503   6.8983   10.526   4.7728   11.836   5.3361   5.2858   10.673   30.426   8.4647   24.579   10.895 5.847460 13.79665 
1 1 1   30   16   17 o   21.333   5.9532   4.8711   3.9944   7.2931   4.9815   0.5098   6.6848   23.938   8.3939   18.729   8.4441 5.209255 11.90636 
1 1 1   30   16   18 o   29.214   6.4466   10.360   4.0229   7.1712   4.8524   17.369   7.1944   23.648   8.2852   34.779   9.8788 -11.13123 12.89320 
1 1 1   30   16   19 o   21.529   6.5272   4.9457   4.4158   4.8615   4.9370   5.2826   9.8733   20.434   8.1119   22.624   10.228 -2.190699 13.05433 
1 1 1   30   17    0 o   43.230   8.6549   24.608   5.2485   24.531   5.7892   24.965   12.438   47.522   6.2630   38.937   16.137 0.000000 0.000000 
1 1 1   30   17    1 o   53.987   3.5623   30.650   3.8296   27.932   5.4733   33.256   5.3602   51.494   5.3144   56.479   4.7453 -4.984554 7.124689 
1 1 1   30   17    2 o   37.759   5.0085   15.976   3.6750   13.752   5.3024   18.032   5.0980   34.540   7.8515   40.977   6.2205 -6.437496 10.01704 
1 1 1   30   17    3 o   22.996   6.5098   4.1391   4.1707   6.2059   7.8101   3.3146   4.9329   25.578   10.187   20.414   8.1071 5.163816 13.01955 
1 1 1   30   17    4 o   21.987   6.0118   3.8690   4.2542  -6.2468   8.2379   7.5479   4.9679   18.251   8.5999   25.722   8.4029 -7.470949 12.02363 
1 1 1   30   17    5 f   27.413   5.5974   8.2995   3.5958   3.2100   5.0253   13.639   5.1474   20.381   8.1531   34.444   7.6714 -14.06281 11.19479 
1 1 1   30   17    6 o   33.095   5.2495   12.531   3.5479   7.7486   4.9762   17.476   5.0598   25.951   8.4083   40.239   6.2873 -14.28769 10.49896 
1 1 1   30   17    7 o   39.369   4.7491   17.166   3.6594   17.126   5.0619   17.210   5.2964   39.702   6.3748   39.037   7.0412 0.6654968 9.498270 
1 1 1   30   17    8 o   28.351   6.0115   9.6665   3.6816   10.129   5.1435   9.1808   5.2719   29.046   8.3863   27.656   8.6153 1.390556 12.02304 
1 1 1   30   17    9 o   39.079   5.6604   16.981   4.1037   14.445   5.0230   22.072   7.1164   35.294   7.3575   42.865   8.6040 -7.570915 11.32089 
1 1 1   30   17   10 o   31.085   5.3792   11.612   3.6827   5.5294   5.3658   17.028   5.0635   22.864   8.6171   39.306   6.4411 -16.44194 10.75841 
1 1 1   30   17   11 o   26.682   6.0901   8.6350   3.8240   10.932   5.2464   6.0311   5.5854   29.892   8.4186   23.473   8.8025 6.419210 12.18021 
1 1 1   30   17   12 o   31.663   6.4468   12.291   4.2161   10.380   5.3497   15.423   6.8493   28.876   8.6161   34.450   9.5921 -5.573997 12.89366 
1 1 1   30   17   13 o   31.764   6.5798   12.900   4.3455   11.690   5.4993   14.911   7.0907   30.322   8.6447   33.205   9.9219 -2.883280 13.15963 
1 1 1   30   17   14 o   56.827   4.3127   36.502   4.7395   37.918   6.0905   34.326   7.5464   59.109   5.1519   54.545   6.9176 4.563747 8.625309 
1 1 1   30   17   15 o   26.025   7.1530   8.7605   5.7204   2.4031   9.9436   11.905   6.9935   22.687   10.260   29.362   9.9698 -6.675303 14.30608 
1 1 1   30   17   16 o   16.338   5.3310  -1.9789   4.1597   0.7678   5.1348  -7.2230   7.0950   17.249   7.6125   15.427   7.4652 1.821962 10.66208 
1 1 1   30   17   17 o   36.020   7.5425   16.128   5.2586   16.128   5.2586  ?   ?    36.020   7.5425  ?   ?       ?      ? 
1 1 1   30   17   18 o   19.256   5.9347   2.8096   4.1369   3.1038   5.0160   2.1838   7.3154   18.754   7.8819   19.757   8.8745 -1.003157 11.86934 
1 1 1   30   18    0 f   26.731   7.0079   12.815   5.3320   17.540   5.8588  -9.9692   12.866   38.134   8.8417   15.328   10.875 0.000000 0.000000 
1 1 1   30   18    1 o   40.851   4.6478   18.342   3.6860   20.925   5.2729   15.874   5.1547   44.190   5.9661   37.511   7.1284 6.679039 9.295624 
1 1 1   30   18    2 o   24.552   5.9274   6.7138   3.5315   5.3224   5.0581   8.0371   4.9329   22.776   8.4092   26.327   8.3558 -3.551134 11.85473 
1 1 1   30   18    3 o   18.547   5.4905   1.5343   3.4642  -0.0662   4.9563   3.0630   4.8439   17.147   7.5283   19.947   7.9941 -2.800100 10.98094 
1 1 1   30   18    4 o   28.676   6.6956   10.598   4.4434   2.8194   10.673   12.229   4.8871   24.925   10.991   32.426   7.6502 -7.501625 13.39122 
1 1 1   30   18    5 o   32.545   6.6041   12.547   4.4250   10.376   5.5816   16.218   7.2600   29.258   8.8153   35.832   9.8360 -6.573225 13.20820 
1 1 1   30   18    6 o   49.065   4.8182   26.576   4.6164   26.117   5.9195   27.290   7.3752   49.047   6.0345   49.083   7.5130 -0.3567886E-01 9.636352 
1 1 1   30   18    7 o   30.051   6.4777   11.284   4.2382   11.840   5.5020   10.472   6.6464   31.165   8.5662   28.937   9.7193 2.228418 12.95543 
1 1 1   30   18    8 o   24.072   6.1504   6.5894   3.8361   4.8433   6.1344   7.7107   4.9159   22.636   9.0245   25.509   8.3588 -2.872883 12.30087 
1 1 1   30   18    9 o   23.349   6.2284   4.8253   4.2753   9.9756   6.2616   0.3273   5.8516   28.254   9.4337   18.444   8.1349 9.810623 12.45680 
1 1 1   30   18   10 f   21.647   6.0592   3.7119   3.8793   7.5329   6.2629   1.3333   4.9415   25.283   9.3528   18.011   7.7058 7.272203 12.11830 
1 1 1   30   18   11 o   62.468   4.5722   44.145   5.5051   45.830   7.0405   41.495   8.8310   65.019   5.4142   59.917   7.3693 5.101692 9.144368 
1 1 1   30   18   12 o   42.968   5.2783   21.944   4.3190   22.550   5.6240   21.073   6.7432   44.822   6.2738   41.113   8.4902 3.708694 10.55669 
1 1 1   30   18   13 o   25.296   6.4071   8.1473   4.1041   8.6417   5.2361   7.3597   6.6089   26.048   8.6267   24.545   9.4754 1.503321 12.81417 
1 1 1   30   18   14 o   25.236   6.1901   8.0377   4.2648   11.746   5.4691   2.2845   6.8126   30.142   8.6298   20.330   8.8767 9.811499 12.38014 
1 1 1   30   18   15 o   25.241   7.1747   8.6515   5.6428   5.0844   10.167   10.239   6.7833   23.533   10.519   26.948   9.7600 -3.414438 14.34948 
1 1 1   30   18   16 o   49.625   4.4766   27.644   4.2697   25.652   5.2872   31.377   7.2391   47.924   5.5163   51.326   7.0521 -3.401852 8.953293 
1 1 1   30   18   17 o   46.099   5.1985   26.627   4.3872   27.728   5.5104   24.720   7.2509   49.413   5.5758   42.785   8.7754 6.627930 10.39702 
1 1 1   30   19    0 o   31.949   7.3924   18.517   5.3686   21.866   5.8947   2.2298   13.000   44.391   7.0771   19.508   12.981 0.000000 0.000000 
1 1 1   30   19    1 o   23.413   6.2159   5.7083   4.2871   8.6482   5.1441  -0.9762   7.7567   26.872   8.5332   19.953   9.0406 6.919041 12.43175 
1 1 1   30   19    2 f   24.697   6.6943   5.6040   4.5374   2.9625   5.6384   10.458   7.6436   20.485   8.4672   28.909   10.371 -8.423277 13.38862 
1 1 1   30   19    3 o   31.812   6.7543   12.632   4.5490   12.095   5.7765   13.510   7.3811   31.350   8.8351   32.273   10.219 -0.9229469 13.50862 
1 1 1   30   19    4 o   18.462   4.9678   0.6432   3.2268   6.9300   4.3492  -7.0548   4.8126   24.403   7.8561   12.522   6.0825 11.88123 9.935559 
1 1 1   30   19    5 o   22.110   6.2200   4.3671   4.2457   1.5502   6.5046   6.4581   5.6041   20.159   8.7368   24.060   8.8557 -3.901121 12.44003 
1 1 1   30   19    6 o   29.855   6.2776   10.857   4.0595   8.6512   5.4925   13.513   6.0267   26.719   8.8354   32.991   8.9200 -6.271984 12.55513 
1 1 1   30   19    7 o   39.074   4.9796   18.000   3.6848   13.352   5.4814   21.833   4.9772   33.152   8.2822   44.996   5.5307 -11.84408 9.959126 
1 1 1   30   19    8 o   20.836   5.5750   3.8717   3.4570   0.0758   5.0852   7.1332   4.7137   17.150   7.5715   24.523   8.1850 -7.372513 11.14997 
1 1 1   30   19    9 o   18.545   5.5504  -0.0416   3.7913  -4.3490   4.9984   5.7935   5.8177   14.040   6.6456   23.050   8.8918 -9.010291 11.10084 
1 1 1   30   19   10 o   17.428   5.4983  -0.0608   3.8130  -0.6103   4.9070   0.7767   6.0577   16.177   7.2672   18.680   8.2532 -2.503279 10.99666 
1 1 1   30   19   11 o   40.211   5.5624   19.280   4.3578   26.678   6.5609   13.440   5.8295   48.197   6.8063   32.225   8.7997 15.97243 11.12475 
1 1 1   30   19   12 o   18.927   5.8533   1.4072   4.2299   2.1205   5.8274   0.6129   6.1495   19.323   8.3205   18.531   8.2350 0.7917900 11.70665 
1 1 1   30   19   13 o   31.951   6.5768   13.907   4.5272   15.827   6.1945   11.706   6.6327   34.785   8.8739   29.117   9.7093 5.668119 13.15354 
1 1 1   30   19   14 o   48.643   4.5835   27.065   4.3276   25.728   5.4610   29.322   7.0953   47.811   5.7111   49.475   7.1706 -1.664001 9.167047 
1 1 1   30   19   15 o   25.909   7.2503   9.6878   5.7676   5.5838   10.251   11.589   6.9768   23.660   10.569   28.159   9.9278 -4.499125 14.50061 
1 1 1   30   19   16 o   18.711   5.7383   2.4376   4.0930   4.4716   5.0787  -1.3317   6.9137   20.052   8.1234   17.370   8.1069 2.681820 11.47657 
1 1 1   30   20    0 o   84.085   5.0814   77.451   6.5815   78.070   7.3684   75.009   14.637   87.078   4.2525   81.093   9.2302 0.000000 0.000000 
1 1 1   30   20    1 o   60.056   3.9838   39.207   4.7308   45.030   6.6455   33.223   6.7362   65.002   5.1118   55.109   6.1117 9.893063 7.967651 
1 1 1   30   20    2 o   46.760   4.5140   24.188   4.2040   25.932   5.8680   22.350   6.0257   48.738   6.0200   44.781   6.7280 3.957275 9.028042 
1 1 1   30   20    3 o   20.072   5.6895   3.3909   3.4751   3.0889   4.8694   3.7044   4.9609   19.695   7.9643   20.449   8.1272 -0.7538013 11.37894 
1 1 1   30   20    4 o   25.990   6.0105   8.2098   3.6402   6.7939   5.5450   9.2821   4.8256   24.301   8.8220   27.678   8.1656 -3.377617 12.02105 
1 1 1   30   20    5 o   32.612   7.3686   12.701   4.4002   16.984   11.517   11.969   4.7614   33.532   12.627   31.691   7.5991 1.840481 14.73727 
1 1 1   30   20    6 o   33.094   5.4714   13.263   3.5501   12.147   5.3182   14.160   4.7679   31.356   8.3351   34.832   7.0903 -3.476326 10.94288 
1 1 1   30   20    7 o   22.033   6.0577   5.1036   3.8284   5.1697   5.2236   5.0269   5.6271   21.989   8.4389   22.077   8.6930 -0.8776283E-01 12.11545 
1 1 1   30   20    8 o   18.183   5.6296   0.9009   3.8809   0.2048   5.1837   1.7887   5.8540   17.171   7.6044   19.194   8.3031 -2.023117 11.25914 
1 1 1   30   20    9 o   33.671   5.9841   14.113   4.1120   9.9603   5.5148   19.312   6.1708   27.735   8.8382   39.607   8.0700 -11.87186 11.96826 
1 1 1   30   20   10 o   27.162   6.3214   9.6918   4.0364   10.926   5.2886   7.9694   6.2470   29.184   8.5289   25.140   9.3327 4.044613 12.64285 
1 1 1   30   20   11 o   18.830   5.7040   1.9604   3.8914   3.4726   5.0451  -0.2607   6.1143   19.791   8.0680   17.870   8.0653 1.920883 11.40800 
1 1 1   30   20   12 o   42.609   5.7842   21.782   4.4518   20.153   5.3086   25.642   8.1723   41.911   6.3332   43.307   9.6808 -1.395737 11.56840 
1 1 1   30   20   13 o   17.827   5.5721   1.2067   3.7889   1.5785   4.6810   0.5003   6.4521   17.293   7.4520   18.361   8.2862 -1.067863 11.14417 
1 1 1   30   20   14 o   41.109   5.6232   21.410   4.4233   21.064   5.8939   21.856   6.6931   41.300   7.4037   40.917   8.4655 0.3833618 11.24635 
1 1 1   30   20   15 o   21.871   9.1758   0.0000   0.0000  ?   ?    5.9862   6.7780  ?   ?    21.871   9.1758      ?      ? 
1 1 1   30   21    0 o   32.056   11.240   14.976   6.5161   14.976   6.5161  ?   ?    32.056   11.240  ?   ?  0.000000 0.000000 
1 1 1   30   21    1 o   36.121   5.9637   16.311   4.2564   13.691   6.1894   18.662   5.8629   32.649   9.1274   39.593   7.6780 -6.944126 11.92731 
1 1 1   30   21    2 o   22.972   5.9462   5.1137   3.8829   0.7310   5.3529   9.9804   5.6407   17.910   7.8437   28.034   8.9390 -10.12467 11.89244 
1 1 1   30   21    3 o   27.340   6.2182   9.4608   3.8682   9.9836   5.3697   8.8969   5.5772   28.100   8.6831   26.581   8.9033 1.518480 12.43639 
1 1 1   30   21    4 o   20.671   5.9411   3.8218   3.8482   3.3665   5.4039   4.2903   5.4813   20.186   8.3096   21.155   8.4932 -0.9690628 11.88212 
1 1 1   30   21    5 o   44.170   4.2435   21.045   3.6841   18.270   4.7072   25.433   5.9186   40.681   5.7854   47.658   6.2095 -6.976921 8.486966 
1 1 1   30   21    6 o   27.699   7.4663   7.5459   4.8478   18.647   10.717   4.6904   5.4356   33.990   12.272   21.408   8.5076 12.58151 14.93267 
1 1 1   30   21    7 o   18.690   5.6089   1.7951   3.7179  -0.3082   5.1380   4.1069   5.3866   16.642   7.4572   20.737   8.3804 -4.094893 11.21788 
1 1 1   30   21    8 o   18.504   5.6403   1.3814   3.9061   3.5438   5.2927  -1.2053   5.7888   20.107   8.2413   16.901   7.7027 3.206324 11.28055 
1 1 1   30   21    9 o   29.341   6.1738   10.865   3.9548   7.9298   5.2487   14.719   6.0150   25.045   8.6319   33.638   8.8290 -8.593851 12.34753 
1 1 1   30   21   10 f   22.666   6.1199   6.0993   3.8163   5.6012   4.9563   6.8246   5.9812   21.860   8.2691   23.473   9.0240 -1.613197 12.23976 
1 1 1   30   21   11 f   15.448   5.0172  -2.2888   3.7649   1.3393   4.7872  -8.1709   6.0954   17.202   7.4758   13.693   6.6933 3.509424 10.03435 
1 1 1   30   21   12 o   21.315   6.2521   4.4724   4.0859   3.7565   4.8792   6.1529   7.4753   19.582   7.9505   23.047   9.6512 -3.465181 12.50424 
1 1 1   30   21   13 o   16.896   5.3905   0.3152   3.7731   0.3559   4.7766   0.2477   6.1532   16.172   7.2196   17.620   8.0066 -1.448395 10.78094 
1 1 1   30   22    0 o   16.440   9.9635   4.0989   5.9272   4.0989   5.9272  ?   ?    16.440   9.9635  ?   ?  0.000000 0.000000 
1 1 1   30   22    1 o   40.753   5.3991   20.248   4.2044   22.012   5.5348   17.841   6.4650   44.209   6.2597   37.297   8.7988 6.912716 10.79829 
1 1 1   30   22    2 o   22.216   5.9653   4.8669   3.8709   1.2837   5.3052   8.9462   5.6605   18.094   7.8668   26.338   8.9696 -8.243694 11.93061 
1 1 1   30   22    3 o   19.376   5.7332   2.6122   3.7508   1.1369   5.1522   4.2758   5.4711   17.788   7.7434   20.964   8.4567 -3.175789 11.46634 
1 1 1   30   22    4 o   20.628   5.6803   3.1686   3.7485  -1.5966   5.2495   8.1261   5.3543   15.915   7.2820   25.342   8.7199 -9.427805 11.36058 
1 1 1   30   22    5 o   15.880   5.1583  -1.7768   3.7435  -0.8489   5.3131  -2.6915   5.2753   16.492   7.4769   15.267   7.1082 1.225957 10.31653 
1 1 1   30   22    6 o   27.001   7.2343   9.3621   4.8594   10.449   10.436   9.0612   5.4910   27.535   11.459   26.468   8.8342 1.067459 14.46869 
1 1 1   30   22    7 o   19.180   5.7023   2.5401   3.7370   0.9630   5.0923   4.3805   5.5011   17.453   7.6470   20.908   8.4609 -3.454767 11.40452 
1 1 1   30   22    8 o   30.529   5.9653   12.414   3.8094   13.923   5.1615   10.608   5.6456   33.121   7.8930   27.937   8.9464 5.183422 11.93053 
1 1 1   30   22    9 o   22.183   6.0503   5.4422   3.7791   3.3990   4.8663   8.5467   5.9985   19.219   7.8941   25.146   9.1711 -5.926424 12.10063 
1 1 1   30   22   10 o   27.711   5.9700   9.9052   3.6219   7.6885   4.7688   12.927   5.5677   24.357   8.2328   31.066   8.6478 -6.708597 11.94002 
1 1 1   30   22   11 o   20.450   6.4977   2.9549   4.6055   3.1506   5.0401   1.9644   11.338   18.900   7.9200   22.000   10.303 -3.100008 12.99532 
1 1 1   30   23    0 o   17.655   7.7863   4.7218   5.1465   5.5755   5.8261   1.6901   10.980   17.921   10.319   17.390   11.663 0.000000 0.000000 
1 1 1   30   23    1 o   21.748   6.0541   5.1166   3.9496   6.6512   5.2488   3.1135   5.9969   23.341   8.5724   20.155   8.5513 3.185558 12.10830 
1 1 1   30   23    2 o   21.037   5.7885   4.4689   3.6247   2.0021   5.0694   7.0491   5.1846   18.297   7.8157   23.776   8.5405 -5.479267 11.57692 
1 1 1   30   23    3 o   25.088   5.5981   7.2418   3.7525   13.605   5.2710   0.7030   5.3432   32.690   8.0945   17.487   7.7352 15.20373 11.19617 
1 1 1   30   23    4 o   36.600   5.3736   16.656   3.8028   17.955   5.2898   15.267   5.4706   38.561   7.1271   34.639   8.0440 3.922153 10.74718 
1 1 1   30   23    5 o   17.328   5.3988   0.4432   3.7010  -1.8980   5.0377   3.1887   5.4553   15.161   7.0156   19.495   8.2079 -4.333971 10.79762 
1 1 1   30   23    6 o   26.660   7.3405   5.7224   4.8029   22.138   10.839   1.7117   5.3575   35.188   12.377   18.133   7.8949 17.05503 14.68094 
1 1 1   30   23    7 o   18.060   5.1731   2.7369   3.0232   0.3543   4.6877   4.4336   3.9559   16.271   7.2154   19.849   7.4151 -3.577799 10.34627 
1 1 1   30   23    8 o   18.490   6.1991  -2.5415   4.3257  -4.1987   4.7432   5.6490   10.545   13.344   6.3750   23.635   10.634 -10.29107 12.39818 
1 1 1   30   23    9 o   18.727   5.9868   1.7370   4.2971   3.2102   4.6676  -6.4522   11.005   18.594   7.6958   18.861   9.1730 -0.2665844 11.97365 
1 1 1   30   24    0 o   16.074   7.6519  -0.6682   5.1729  -3.2676   5.8255   9.0228   11.248   10.985   7.6646   21.163   13.246 0.000000 0.000000 
1 1 1   30   24    1 o   41.016   4.7591   19.941   3.7943   21.433   5.2837   18.353   5.4522   43.303   6.1009   38.730   7.3059 4.572372 9.518242 
1 1 1   30   24    2 o   17.949   5.6012   1.1246   3.8771   0.4588   5.0468   2.0834   6.0563   16.802   7.4641   19.097   8.3535 -2.294603 11.20243 
1 1 1   30   24    3 o   19.525   5.1606   1.1199   3.1219   9.6939   5.1545  -3.8474   3.9234   26.923   8.5411   12.127   5.7944 14.79599 10.32112 
1 1 1   30   24    4 o   31.760   6.8076   15.802   4.7665   16.965   5.2875   10.756   11.012   37.014   7.4042   26.506   11.426 10.50782 13.61514 
1 1 1   30   24    5 o   25.482   7.0230   8.9411   4.6398   8.8589   5.1299   9.3106   10.877   25.562   8.5388   25.401   11.153 0.1606846 14.04597 
1 1 1   30   24    6 o   21.130   6.5043   4.5035   4.5002   4.9817   4.9239   2.0789   11.088   20.577   8.1224   21.684   10.161 -1.106836 13.00852 
1 1 1   31    0    0 -   38.183   11.312   20.564   8.3003   18.986   10.231   23.603   14.196   36.583   14.543   39.784   17.332 0.000000 0.000000 
1 1 1   31    0    1 o  105.539   3.4011  112.804   7.1389  120.191   10.337  106.069   9.8710  108.870   4.7672  102.209   4.8522 0.000000 0.000000 
1 1 1   31    0    2 o   80.965   3.9168   67.204   6.2813   68.637   8.8997   65.782   8.8665   81.856   5.4864   80.074   5.5915 0.000000 0.000000 
1 1 1   31    0    3 o   25.831   8.3719   9.7720   5.4664   15.223   7.5103   3.6309   7.9717   33.098   12.267   18.564   11.396 0.000000 0.000000 
1 1 1   31    0    4 o  128.133   3.2765  165.731   8.3583  158.799   11.419  173.731   12.267  125.264   4.5712  131.001   4.6954 0.000000 0.000000 
1 1 1   31    0    5 o   22.486   8.6601   7.6764   5.5064   9.3705   7.8067   5.9991   7.7680   24.400   12.596   20.573   11.888 0.000000 0.000000 
1 1 1   31    0    6 o   83.236   5.6359   72.967   7.8707   72.926   9.0697   73.090   15.839   84.347   5.4224   82.126   9.8820 0.000000 0.000000 
1 1 1   31    0    7 o  112.719   4.4513  129.558   9.0055  128.157   10.650  133.072   16.869  112.306   4.7600  113.133   7.5232 0.000000 0.000000 
1 1 1   31    0    8 o   56.074   5.1646   33.675   5.6129   35.408   8.3949   32.274   7.5482   57.307   7.5304   54.841   7.0702 0.000000 0.000000 
1 1 1   31    0    9 o   86.400   3.6807   76.504   6.3044   76.835   9.1538   76.205   8.6955   86.528   5.3314   86.272   5.0762 0.000000 0.000000 
1 1 1   31    0   10 o   93.727   4.3666   92.795   7.4530   85.688   13.147   96.160   9.0471   90.328   7.3730   97.125   4.6806 0.000000 0.000000 
1 1 1   31    0   11 o   24.726   8.4421   9.7453   4.7969   10.010   7.1890   9.5328   6.4403   24.914   12.234   24.538   11.636 0.000000 0.000000 
1 1 1   31    0   12 o   88.308   4.4177   80.074   6.7866   84.025   13.307   78.685   7.8898   88.908   7.5898   87.708   4.5233 0.000000 0.000000 
1 1 1   31    0   13 o  100.842   3.2518  104.052   6.4965  103.715   9.6674  104.329   8.7725  100.576   4.8298  101.108   4.3556 0.000000 0.000000 
1 1 1   31    0   14 o   52.336   5.0882   29.705   5.0020   30.022   7.9373   29.496   6.4422   52.295   7.9903   52.377   6.3019 0.000000 0.000000 
1 1 1   31    0   15 o   36.902   7.8481   21.824   5.4101   11.242   11.184   25.056   6.1814   25.094   14.352   48.709   6.3562 0.000000 0.000000 
1 1 1   31    0   16 o  100.332   4.1421  108.398   7.3241   97.518   13.544  112.895   8.7071   95.567   7.1661  105.097   4.1565 0.000000 0.000000 
1 1 1   31    0   17 o   35.046   8.7035   18.429   5.2712   17.349   10.896   18.759   6.0229   30.611   15.057   39.481   8.7347 0.000000 0.000000 
1 1 1   31    0   18 o   74.829   4.8589   60.779   6.0655   59.969   12.201   61.045   6.9905   72.914   8.5662   76.744   4.5885 0.000000 0.000000 
1 1 1   31    0   19 o   21.116   9.3563   7.1739   7.9691   8.0636   11.331   6.3032   11.210   21.692   13.453   20.539   13.007 0.000000 0.000000 
1 1 1   31    0   20 o   47.494   13.920   32.817   11.472   32.817   11.472  ?   ?    47.494   13.920  ?   ?  0.000000 0.000000 
1 1 1   31    0   21 o   22.631   13.773   10.212   11.434   10.212   11.434  ?   ?    22.631   13.773  ?   ?  0.000000 0.000000 
1 1 1   31    0   22 o   20.915   13.324   8.5048   11.920   8.5048   11.920  ?   ?    20.915   13.324  ?   ?  0.000000 0.000000 
1 1 1   31    0   23 o   35.946   16.194   26.563   12.393   26.563   12.393  ?   ?    35.946   16.194  ?   ?  0.000000 0.000000 
1 1 1   31    1    0 o  114.439   3.3595  131.043   7.4683  125.540   9.4685  140.103   12.149  111.432   4.2621  117.446   5.1942 0.000000 0.000000 
1 1 1   31    1    1 o  108.245   2.4032  118.131   5.2008  113.721   7.2893  122.705   7.4225  106.179   3.4326  110.312   3.3643 -4.133163 4.806381 
1 1 1   31    1    2 o   58.752   3.5382   35.196   4.1511   37.419   5.8692   32.971   5.8718   60.645   4.8389   56.859   5.1634 3.786388 7.076466 
1 1 1   31    1    3 o   55.513   3.7701   31.454   4.1648   35.814   6.0060   27.416   5.7803   59.272   5.0665   51.754   5.5844 7.518250 7.540189 
1 1 1   31    1    4 o   43.442   4.8459   19.922   4.0745   22.794   5.7522   17.030   5.7722   47.064   6.1110   39.819   7.5224 7.244724 9.691814 
1 1 1   31    1    5 o   75.568   3.2274   58.084   4.7686   58.097   6.1347   58.065   7.5801   75.714   4.0512   75.423   5.0250 0.2905579 6.454726 
1 1 1   31    1    6 o  121.807   2.7154  150.330   6.6087  150.918   9.1595  149.691   9.5448  122.091   3.7511  121.522   3.9272 0.5690308 5.430758 
1 1 1   31    1    7 o  102.519   2.6287  105.504   5.2243  110.485   8.5932  102.584   6.5800  104.267   4.1208  100.770   3.2649 3.496689 5.257385 
1 1 1   31    1    8 o  124.844   2.5586  159.848   6.2974  143.450   9.4248  173.073   8.4641  118.825   3.9658  130.864   3.2339 -12.03889 5.117248 
1 1 1   31    1    9 o   30.872   5.8426   10.586   3.6775   10.469   5.2991   10.695   5.1078   30.691   8.3939   31.053   8.1294 -0.3618279 11.68522 
1 1 1   31    1   10 o   86.937   2.6633   77.047   4.5514   75.498   7.0822   78.137   5.9407   86.055   4.1149   87.819   3.3823 -1.763885 5.326623 
1 1 1   31    1   11 o   42.165   4.5465   18.599   3.7989   19.734   5.8413   17.767   5.0010   43.156   6.7677   41.175   6.0729 1.981419 9.092931 
1 1 1   31    1   12 o   56.887   3.2689   33.635   3.6854   37.895   5.1432   29.139   5.2835   60.758   4.2325   53.015   4.9830 7.743107 6.537898 
1 1 1   31    1   13 o   80.004   2.6797   65.598   4.2319   66.291   5.5749   64.656   6.5009   80.654   3.4561   79.354   4.0961 1.300194 5.359351 
1 1 1   31    1   14 o   41.707   4.6311   18.814   3.7434   22.140   5.4518   15.847   5.1490   45.678   5.9676   37.736   7.0834 7.941933 9.262133 
1 1 1   31    1   15 o   22.161   5.9026   4.7549   3.5789   5.4754   4.8224   3.8715   5.3396   22.898   8.2356   21.424   8.4579 1.474253 11.80511 
1 1 1   31    1   16 o   38.458   6.1616   19.478   4.4958   22.539   5.3347   11.976   8.3516   45.922   5.8084   30.994   10.869 14.92773 12.32322 
1 1 1   31    1   17 o   22.730   6.5488   3.8392   4.3277   2.4022   5.1513   7.2868   7.9790   19.443   8.0682   26.017   10.318 -6.574472 13.09762 
1 1 1   31    1   18 o   69.949   3.2069   51.594   4.4571   49.809   6.6154   53.077   6.0314   68.617   4.8206   71.281   4.2307 -2.664742 6.413789 
1 1 1   31    1   19 o   20.981   6.8397  -1.1457   6.4798   0.5902   7.8281  -4.9239   11.549   20.602   9.2187   21.361   10.106 -0.7592430 13.67932 
1 1 1   31    1   20 o   38.837   9.0776   24.894   8.1996   24.466   11.772   25.297   11.427   38.275   12.935   39.398   12.739 -1.123405 18.15519 
1 1 1   31    1   21 o   31.929   8.7880   16.725   8.0692   17.713   11.632   15.807   11.203   32.554   12.570   31.304   12.285 1.249899 17.57600 
1 1 1   31    1   22 o   28.108   8.4313   12.749   8.4215   17.726   11.939   7.8206   11.881   30.958   12.491   25.259   11.328 5.699417 16.86264 
1 1 1   31    1   23 o   58.454   11.548   0.0000   0.0000  ?   ?    52.711   13.019  ?   ?    58.454   11.548      ?      ? 
1 1 1   31    2    0 o  138.031   3.3372  190.698   8.9892  183.279   11.475  202.485   14.463  134.726   4.2679  141.335   5.1315 0.000000 0.000000 
1 1 1   31    2    1 o   66.260   3.4036   44.596   4.4848   45.257   6.7302   44.068   6.0149   66.644   5.0493   65.875   4.5654 0.7691650 6.807228 
1 1 1   31    2    2 o   84.785   3.0973   72.630   5.1334   74.295   8.2129   71.563   6.5764   85.457   4.8053   84.114   3.9092 1.343307 6.194597 
1 1 1   31    2    3 o  117.885   2.4830  140.187   5.8103  141.039   8.7803  139.523   7.7500  118.138   3.7161  117.633   3.2941 0.5047989 4.965959 
1 1 1   31    2    4 o   79.296   3.2112   64.187   5.0640   67.310   6.9176   60.582   7.4335   81.464   4.2458   77.129   4.8189 4.334633 6.422493 
1 1 1   31    2    5 f   62.353   3.6620   38.193   4.4612   32.774   5.6210   47.416   7.3335   56.669   4.9595   68.037   5.3893 -11.36855 7.324036 
1 1 1   31    2    6 o   46.297   4.1329   22.343   3.7721   20.188   5.6520   24.074   5.0652   44.121   6.4050   48.472   5.2249 -4.350357 8.265794 
1 1 1   31    2    7 f   70.309   3.0677   50.440   4.2604   40.722   5.9118   60.939   6.1453   63.145   4.6812   77.473   3.9661 -14.32850 6.135391 
1 1 1   31    2    8 o   47.482   5.8302   25.114   4.7241   22.990   9.0091   25.919   5.5480   44.834   10.264   50.130   5.5335 -5.296349 11.66036 
1 1 1   31    2    9 o   34.639   6.3831   14.561   4.4580   8.1851   8.7654   16.785   5.1777   29.200   11.011   40.077   6.4596 -10.87728 12.76613 
1 1 1   31    2   10 o   91.695   2.5825   85.237   4.6830   86.420   7.2002   84.369   6.1653   92.144   3.9070   91.246   3.3784 0.8979187 5.165082 
1 1 1   31    2   11 o   59.762   3.2382   36.596   3.8601   38.189   5.7136   35.258   5.2356   60.915   4.6898   58.608   4.4666 2.307461 6.476472 
1 1 1   31    2   12 o   41.041   5.2899   19.135   4.1102   21.990   5.4168   15.262   6.3104   45.705   5.9257   36.376   8.7646 9.329666 10.57984 
1 1 1   31    2   13 o   60.730   3.6962   40.732   4.1484   46.266   5.2254   31.299   6.8223   67.209   3.8874   54.251   6.2877 12.95775 7.392346 
1 1 1   31    2   14 o   67.376   3.1088   46.920   4.1882   48.203   5.9441   45.656   5.9022   68.313   4.3507   66.438   4.4418 1.874207 6.217559 
1 1 1   31    2   15 o  109.680   2.8106  120.029   5.9594  109.537   7.3987  139.407   10.056  103.384   3.5783  115.976   4.3352 -12.59193 5.621185 
1 1 1   31    2   16 o   50.974   3.8062   27.578   3.8601   24.292   5.4175   30.966   5.5014   47.724   5.6758   54.224   5.0729 -6.500076 7.612427 
1 1 1   31    2   17 o   32.795   5.6101   12.770   3.6441   12.718   5.0919   12.825   5.2175   32.771   7.8586   32.819   8.0085 -0.4792023E-01 11.22023 
1 1 1   31    2   18 o   34.099   7.3218   13.534   4.4787   12.480   4.9037   18.839   10.999   32.474   7.6643   35.724   12.478 -3.249874 14.64365 
1 1 1   31    2   19 o   27.714   7.8970   9.5742   6.6137   10.092   8.1239   8.5560   11.389   27.960   10.584   27.468   11.723 0.4918251 15.79405 
1 1 1   31    2   20 f   25.708   7.6039   7.7854   6.3858   8.3186   7.7848   6.6888   11.165   25.766   10.200   25.650   11.280 0.1156235 15.20770 
1 1 1   31    2   21 o   32.465   8.8816   16.634   8.5981   8.8310   11.683   25.853   12.700   26.789   11.661   38.141   13.400 -11.35257 17.76311 
1 1 1   31    2   22 o   19.038   9.2810   0.0000   0.0000  ?   ?   -8.4984   11.466  ?   ?    19.038   9.2810      ?      ? 
1 1 1   31    2   23 o   21.744   10.291   0.0000   0.0000  ?   ?    0.2654   11.984  ?   ?    21.744   10.291      ?      ? 
1 1 1   31    3    0 o   64.307   7.3050   48.894   6.6821   51.728   7.6775   40.043   13.569   70.907   5.4783   57.708   13.544 0.000000 0.000000 
1 1 1   31    3    1 o   33.236   6.3892   12.118   4.3692   11.012   6.1633   13.236   6.1947   31.765   9.1829   34.706   8.8860 -2.941826 12.77838 
1 1 1   31    3    2 f  114.467   3.7554  132.439   8.5973  132.439   8.5973  ?   ?   114.467   3.7554  ?   ?       ?      ? 
1 1 1   31    3    3 o   43.424   5.4189   19.874   4.5895   17.489   6.2467   22.671   6.7653   40.184   8.0567   46.664   7.2490 -6.480003 10.83783 
1 1 1   31    3    4 o   53.917   4.3520   29.959   4.6625   29.889   6.2495   30.047   7.0020   53.937   5.7933   53.896   6.4959 0.4162216E-01 8.703914 
1 1 1   31    3    5 o   28.435   6.4899   8.5544   4.1249   8.4582   6.7432   8.6120   5.2142   28.629   9.7898   28.241   8.5225 0.3875389 12.97971 
1 1 1   31    3    6 o   32.212   6.1860   11.959   4.3101   6.5947   6.7579   15.637   5.5960   26.493   9.7273   37.930   7.6450 -11.43704 12.37197 
1 1 1   31    3    7 o   61.993   3.6825   39.841   4.4655   37.476   6.9626   41.494   5.8202   60.227   5.7804   63.760   4.5641 -3.533478 7.365028 
1 1 1   31    3    8 o   50.995   4.5624   27.070   4.6415   26.312   6.3100   27.964   6.8514   50.276   6.2753   51.714   6.6243 -1.438034 9.124758 
1 1 1   31    3    9 o   80.406   3.3171   66.378   5.3185   63.303   7.7006   69.183   7.3544   78.533   4.9028   82.278   4.4692 -3.745590 6.634130 
1 1 1   31    3   10 o   55.529   3.4185   31.914   3.7637   27.577   5.3735   36.091   5.2733   51.681   5.1987   59.377   4.4405 -7.695656 6.836987 
1 1 1   31    3   11 o   39.327   4.7288   17.041   3.5351   12.886   5.1270   20.806   4.8809   33.944   7.7237   44.711   5.4582 -10.76740 9.457685 
1 1 1   31    3   12 o   44.105   3.9871   20.373   3.5136   20.924   5.1053   19.878   4.8431   44.641   5.7182   43.569   5.5580 1.072144 7.974286 
1 1 1   31    3   13 o   59.257   3.0993   36.288   3.6514   41.050   5.1983   31.651   5.1302   63.210   4.1119   55.303   4.6383 7.907269 6.198506 
1 1 1   31    3   14 o   92.860   2.5059   88.330   4.6033   86.948   7.0126   89.377   6.1021   92.062   3.8086   93.657   3.2577 -1.594711 5.011791 
1 1 1   31    3   15 o   47.657   4.1488   24.239   3.9391   26.933   5.6353   21.664   5.5083   50.385   5.5922   44.928   6.1301 5.456467 8.297670 
1 1 1   31    3   16 o   55.120   3.9509   31.749   4.3084   26.509   5.6799   38.850   6.6117   49.798   5.7029   60.442   5.4694 -10.64363 7.901774 
1 1 1   31    3   17 o   38.839   5.2575   17.433   3.9145   17.240   5.2590   17.672   5.8616   38.865   7.0232   38.813   7.8255 0.5157471E-01 10.51492 
1 1 1   31    3   18 o   33.059   6.2475   16.043   4.6519   19.099   5.1615   2.8200   10.737   41.731   6.1843   24.386   10.857 17.34473 12.49502 
1 1 1   31    3   19 o   27.591   7.4471   6.3981   4.5537   3.8875   4.9985   18.653   11.043   20.494   8.1539   34.689   12.464 -14.19492 14.89429 
1 1 1   31    3   20 o   42.084   7.8685   25.038   6.4300   23.834   7.7663   27.663   11.466   42.761   9.3389   41.406   12.666 1.354866 15.73701 
1 1 1   31    3   21 o   25.899   7.3970   8.5620   6.1952   11.175   7.3918   2.3929   11.357   28.359   10.197   23.438   10.719 4.921432 14.79391 
1 1 1   31    3   22 o   34.099   12.812   0.0000   0.0000  ?   ?    22.017   11.843  ?   ?    34.099   12.812      ?      ? 
1 1 1   31    3   23 o   31.632   12.774   0.0000   0.0000  ?   ?    20.872   12.501  ?   ?    31.632   12.774      ?      ? 
1 1 1   31    4    0 o   26.247   10.190   10.338   7.2172   9.2594   8.7926   12.565   12.636   24.366   13.148   28.128   15.571 0.000000 0.000000 
1 1 1   31    4    1 o  107.512   3.2120  117.377   6.9027  111.997   9.6454  123.026   9.8828  104.969   4.5944  110.056   4.4899 -5.087288 6.423996 
1 1 1   31    4    2 o  101.779   3.2547  105.294   6.6239  102.464   9.2849  108.228   9.4526  100.378   4.6250  103.179   4.5807 -2.800911 6.509455 
1 1 1   31    4    3 o   60.656   3.7193   38.051   4.4563   33.603   6.5658   41.850   6.0680   57.204   5.7389   64.108   4.7326 -6.903881 7.438594 
1 1 1   31    4    4 o   28.643   6.2864   8.5770   4.3608   13.107   5.8850   3.0607   6.4940   34.483   8.5618   22.802   9.2071 11.68100 12.57278 
1 1 1   31    4    5 o   23.634   6.5129   4.2256   4.4703   5.7966   5.6208   1.5218   7.3742   24.727   8.8914   22.542   9.5192 2.184597 13.02588 
1 1 1   31    4    6 o   47.810   4.4071   23.692   4.1957   23.445   5.6645   23.993   6.2452   47.611   5.9488   48.009   6.5042 -0.3984299 8.814291 
1 1 1   31    4    7 o   40.348   5.2235   18.087   4.0058   11.012   5.6881   25.048   5.6423   31.462   8.7352   49.233   5.7302 -17.77080 10.44695 
1 1 1   31    4    8 o   97.046   2.5796   95.561   4.9681   95.099   7.4948   95.924   6.6353   96.751   3.8732   97.342   3.4083 -0.5910568 5.159286 
1 1 1   31    4    9 o   45.987   5.5383   21.516   4.5036   26.409   8.6692   19.708   5.2707   48.474   9.2731   43.500   6.0583 4.974316 11.07670 
1 1 1   31    4   10 o   84.717   2.9575   74.252   4.7681   70.227   7.9638   76.501   5.9530   82.607   4.8203   86.828   3.4281 -4.220680 5.914964 
1 1 1   31    4   11 o   52.258   3.5437   28.205   3.6961   30.854   5.3755   25.829   5.0904   54.611   4.9216   49.905   5.1000 4.705742 7.087497 
1 1 1   31    4   12 o   47.608   3.7824   23.614   3.5009   31.428   5.1619   16.958   4.7642   55.125   4.6819   40.090   5.9419 15.03531 7.564804 
1 1 1   31    4   13 o   60.213   3.2036   37.141   3.8173   39.787   5.9154   35.253   4.9969   61.924   4.7763   58.502   4.2707 3.422314 6.407208 
1 1 1   31    4   14 o   92.206   2.5242   86.920   4.5949   87.647   7.0978   86.396   6.0288   92.370   3.8420   92.043   3.2750 0.3268661 5.048440 
1 1 1   31    4   15 o   29.158   5.7914   9.8029   3.5041   11.381   5.2947   8.5731   4.6741   31.104   8.3388   27.212   8.0391 3.892017 11.58289 
1 1 1   31    4   16 o   62.948   3.9009   39.708   4.6983   33.982   5.7203   51.579   8.2363   56.728   5.0419   69.169   5.9537 -12.44152 7.801789 
1 1 1   31    4   17 o   44.889   4.1617   21.771   3.7227   19.387   5.1263   24.431   5.4150   42.182   6.0763   47.596   5.6885 -5.413311 8.323490 
1 1 1   31    4   18 o   41.671   6.9099   20.759   4.5880   20.048   5.0343   24.242   11.146   42.918   5.8650   40.424   12.514 2.493698 13.81985 
1 1 1   31    4   19 o   24.454   7.1769   3.4832   4.4223   1.3464   4.8321   14.503   10.973   17.747   7.6073   31.160   12.172 -13.41309 14.35388 
1 1 1   31    4   20 o   21.563   6.9517   0.6881   6.2247  -0.8469   7.5818   3.8623   10.903   19.153   8.7585   23.974   10.798 -4.821566 13.90340 
1 1 1   31    4   21 o   21.300   9.8100   0.1633   9.7006   0.1633   9.7006  ?   ?    21.300   9.8100  ?   ?       ?      ? 
1 1 1   31    4   22 o   20.956   6.9579  -1.3380   7.6232   3.6552   9.9500  -8.4345   11.862   22.568   10.232   19.344   9.4321 3.223930 13.91582 
1 1 1   31    4   23 o   23.844   10.908   0.0000   0.0000  ?   ?    6.9126   11.772  ?   ?    23.844   10.908      ?      ? 
1 1 1   31    5    0 o  109.528   3.9010  121.806   8.4588  127.701   12.706  117.114   11.336  111.838   5.7122  107.218   5.3142 0.000000 0.000000 
1 1 1   31    5    1 o  102.852   3.0017  107.853   6.1112  111.257   8.1608  103.507   9.2213  104.828   3.8924  100.876   4.5706 3.951958 6.003451 
1 1 1   31    5    2 o   59.867   3.4452   35.671   4.0710   29.243   5.3301   44.672   6.3069   53.523   4.9792   66.211   4.7627 -12.68761 6.890307 
1 1 1   31    5    3 o   42.624   4.8745   19.187   4.0373   19.429   5.4326   18.889   6.0338   43.346   6.2665   41.903   7.4681 1.443558 9.748912 
1 1 1   31    5    4 o  122.529   2.4414  149.372   5.9125  137.143   7.6826  167.137   9.2594  116.533   3.2963  128.525   3.6022 -11.99160 4.882769 
1 1 1   31    5    5 f   98.067   2.4405   97.270   4.7866   97.008   6.7628   97.533   6.7757   97.934   3.4527   98.199   3.4500 -0.2655716 4.880947 
1 1 1   31    5    6 o   53.416   3.6948   29.281   3.9450   30.577   5.6869   28.080   5.4771   54.557   5.2118   52.275   5.2387 2.282597 7.389687 
1 1 1   31    5    7 o   25.813   5.8612   6.7398   3.6355   3.2857   5.1191   10.255   5.1639   21.202   8.3073   30.424   8.2706 -9.222809 11.72238 
1 1 1   31    5    8 f  111.253   2.3089  125.089   5.1334  118.279   7.1451  132.354   7.3800  108.111   3.3045  114.395   3.2256 -6.283813 4.617848 
1 1 1   31    5    9 o   41.782   4.9203   18.736   4.0058   17.155   5.7040   20.274   5.6270   39.590   7.4768   43.975   6.3980 -4.384605 9.840553 
1 1 1   31    5   10 o   72.597   3.6073   54.551   4.6901   54.434   8.8501   54.597   5.5307   71.994   6.1464   73.199   3.7778 -1.204948 7.214571 
1 1 1   31    5   11 o   44.589   4.2928   21.307   3.7267   19.169   5.7834   22.825   4.8734   42.337   6.8302   46.842   5.2020 -4.504509 8.585595 
1 1 1   31    5   12 o   49.570   3.8032   25.504   3.7357   27.158   5.7494   24.296   4.9145   50.834   5.6551   48.305   5.0870 2.528927 7.606420 
1 1 1   31    5   13 o   66.507   3.0048   45.853   3.9466   43.688   5.9890   47.515   5.2470   64.936   4.6114   68.079   3.8536 -3.143013 6.009654 
1 1 1   31    5   14 o   33.224   5.2708   12.840   3.4934   9.5135   5.2759   15.437   4.6617   28.502   8.5671   37.945   6.1427 -9.443291 10.54169 
1 1 1   31    5   15 o   52.339   3.7868   29.051   3.9444   26.084   5.6063   31.960   5.5507   49.518   5.6609   55.160   5.0314 -5.642315 7.573682 
1 1 1   31    5   16 o   30.002   6.1029   10.543   3.8785   8.0163   5.1015   14.004   5.9707   26.070   8.5151   33.934   8.7450 -7.863905 12.20578 
1 1 1   31    5   17 o   28.623   8.3055   9.9029   5.0326   9.9029   5.0326  ?   ?    28.623   8.3055  ?   ?       ?      ? 
1 1 1   31    5   18 o   65.189   4.4389   44.702   5.7873   44.702   5.7873  ?   ?    65.189   4.4389  ?   ?       ?      ? 
1 1 1   31    5   19 o   29.803   7.5859   11.365   4.8785   10.979   5.2924   13.550   12.585   29.476   8.5056   30.130   12.563 -0.6542950 15.17189 
1 1 1   31    5   20 o   26.959   7.9827   9.3929   7.3300   11.888   9.8733   6.3294   10.941   28.659   11.442   25.259   11.135 3.399532 15.96538 
1 1 1   31    5   21 o   23.108   7.4477   2.6314   7.5514  -0.4997   10.014   6.7591   11.498   21.049   9.7977   25.168   11.220 -4.119606 14.89538 
1 1 1   31    5   22 o   25.788   7.8777   6.9736   7.7514  -1.2642   10.334   17.572   11.721   20.610   9.6882   30.965   12.425 -10.35486 15.75547 
1 1 1   31    5   23 o   22.909   10.578   0.0000   0.0000  ?   ?    5.7347   11.376  ?   ?    22.909   10.578      ?      ? 
1 1 1   31    6    0 o   15.829   7.2438   0.6581   5.2747   2.6216   6.5989  -2.8166   8.7783   16.560   10.268   15.097   10.220 0.000000 0.000000 
1 1 1   31    6    1 o   90.031   2.5167   81.959   4.5305   84.337   6.4403   79.628   6.3745   91.333   3.5257   88.728   3.5921 2.604858 5.033304 
1 1 1   31    6    2 o   57.248   3.4126   33.480   3.9048   32.940   5.5929   33.992   5.4542   56.774   4.9256   57.723   4.7245 -0.9488029 6.825107 
1 1 1   31    6    3 o   81.620   2.9259   67.683   4.7749   67.747   6.8347   67.621   6.6737   81.643   4.1857   81.597   4.0894 0.4627228E-01 5.851786 
1 1 1   31    6    4 o   28.498   5.8905   8.2092   3.9122   3.1187   5.3671   13.981   5.7147   21.389   8.4683   35.608   8.1902 -14.21938 11.78092 
1 1 1   31    6    5 o  149.772   2.3022  226.655   6.8953  229.981   9.8440  223.451   9.6614  150.847   3.2629  148.697   3.2487 2.149963 4.604405 
1 1 1   31    6    6 o  107.072   2.3170  115.903   4.9612  114.469   6.9607  117.385   7.0731  106.401   3.2710  107.743   3.2824 -1.342522 4.633937 
1 1 1   31    6    7 o   67.308   3.0058   46.148   4.0445   44.447   5.6291   47.962   5.8149   66.024   4.2630   68.592   4.2388 -2.568695 6.011675 
1 1 1   31    6    8 o   58.870   3.3429   35.847   3.8984   40.175   5.4123   31.181   5.6200   62.717   4.3148   55.023   5.1070 7.694725 6.685707 
1 1 1   31    6    9 o   63.970   3.0389   41.876   3.8879   41.629   5.4826   42.125   5.5142   63.780   4.2980   64.160   4.2973 -0.3795052 6.077788 
1 1 1   31    6   10 o   21.118   6.0883   2.6978   3.9388   3.3070   6.5290   2.3492   4.9388   22.522   9.1793   19.714   8.0007 2.808498 12.17666 
1 1 1   31    6   11 o   70.637   2.8032   51.107   3.9522   51.177   5.7754   51.045   5.4200   70.630   4.0885   70.645   3.8360 -0.1566315E-01 5.606350 
1 1 1   31    6   12 o   89.523   2.8710   82.414   4.9982   81.757   8.0420   82.827   6.3800   88.952   4.5204   90.094   3.5407 -1.142647 5.742037 
1 1 1   31    6   13 o   38.511   4.8674   16.042   3.6467   18.948   5.5386   13.818   4.8452   41.927   6.6051   35.094   7.1511 6.832203 9.734748 
1 1 1   31    6   14 o   38.124   5.0997   16.332   3.7865   18.251   5.2710   14.285   5.4431   41.109   6.4110   35.138   7.9327 5.971161 10.19942 
1 1 1   31    6   15 o   29.618   5.9715   10.408   3.7356   8.9217   5.2739   11.905   5.2919   27.501   8.6269   31.735   8.2591 -4.234015 11.94305 
1 1 1   31    6   16 o   62.685   4.1273   41.828   4.8219   40.689   5.8271   44.302   8.5880   62.187   4.6851   63.183   6.7961 -0.9958115 8.254539 
1 1 1   31    6   17 o   54.338   6.6108   35.550   5.0304   35.362   5.5009   36.507   12.431   57.858   4.7538   50.819   12.337 7.039486 13.22151 
1 1 1   31    6   18 o   20.815   8.1780   4.1464   4.9699   4.1464   4.9699  ?   ?    20.815   8.1780  ?   ?       ?      ? 
1 1 1   31    6   19 o   23.564   7.0109   4.6994   4.6700   3.6254   5.2141   9.0548   10.500   20.197   8.2125   26.930   11.365 -6.733782 14.02174 
1 1 1   31    6   20 o   32.339   7.9752   12.147   7.5974  -1.5008   10.033   30.490   11.632   20.946   9.7719   43.732   12.607 -22.78594 15.95039 
1 1 1   31    6   21 o   22.087   7.2302   1.5298   7.5394   1.7854   10.046   1.2003   11.408   21.849   10.029   22.325   10.417 -0.4752922 14.46043 
1 1 1   31    6   22 o   31.097   12.328   0.0000   0.0000  ?   ?    17.796   11.389  ?   ?    31.097   12.328      ?      ? 
1 1 1   31    7    0 o   86.547   3.6640   76.299   6.1027   75.216   7.7187   78.105   9.9672   85.961   4.5160   87.134   5.7712 0.000000 0.000000 
1 1 1   31    7    1 o   84.834   2.5516   72.870   4.3292   73.224   6.1153   72.515   6.1297   85.044   3.5953   84.624   3.6217 0.4202118 5.103259 
1 1 1   31    7    2 o   82.442   2.6016   68.905   4.2808   63.418   6.0169   74.529   6.0918   79.080   3.8043   85.805   3.5498 -6.725304 5.203255 
1 1 1   31    7    3 o   61.933   3.1549   39.118   3.9070   39.066   5.5817   39.168   5.4708   61.880   4.5101   61.987   4.4128 -0.1072197 6.309821 
1 1 1   31    7    4 o   50.925   3.9444   26.824   3.9946   27.492   5.4137   26.025   5.9183   51.717   5.2340   50.134   5.9025 1.582954 7.888894 
1 1 1   31    7    5 o  127.580   2.3920  164.609   6.0586  163.868   8.0869  165.557   9.1472  127.342   3.1753  127.817   3.5782 -0.4748001 4.783927 
1 1 1   31    7    6 o   29.879   5.9135   9.8829   3.6877   8.6934   5.1691   11.116   5.2625   28.144   8.4840   31.614   8.2401 -3.469715 11.82703 
1 1 1   31    7    7 o   54.828   3.7319   30.869   4.0822   33.222   6.0332   28.882   5.5440   56.733   5.3172   52.922   5.2379 3.810658 7.463758 
1 1 1   31    7    8 o   89.769   2.4487   81.785   4.3959   82.743   6.2015   80.817   6.2321   90.309   3.4335   89.230   3.4922 1.078949 4.897375 
1 1 1   31    7    9 o   40.060   4.6837   17.403   3.5967   13.513   5.0592   21.377   5.1142   34.867   7.4712   45.253   5.6506 -10.38639 9.367393 
1 1 1   31    7   10 o   18.134   5.4063   1.0805   3.3488   0.8305   4.6007   1.3622   4.8839   17.663   7.4918   18.606   7.7965 -0.9426498 10.81263 
1 1 1   31    7   11 o   54.069   5.2558   34.851   4.4206   26.745   8.8676   37.532   5.0994   47.729   9.6270   60.410   4.2207 -12.68054 10.51161 
1 1 1   31    7   12 o   68.388   2.9782   48.851   4.0076   40.434   5.8024   56.529   5.5418   62.458   4.6450   74.317   3.7285 -11.85887 5.956304 
1 1 1   31    7   13 o   67.639   3.6227   47.867   4.8534   39.557   6.6641   57.253   7.0824   61.199   5.4446   74.079   4.7803 -12.87995 7.245349 
1 1 1   31    7   14 o   40.505   5.1329   18.447   4.0113   17.389   6.0530   19.275   5.3564   38.746   8.0765   42.263   6.3370 -3.517582 10.26579 
1 1 1   31    7   15 o   53.051   3.6924   29.864   3.9160   29.014   5.5506   30.706   5.5257   52.246   5.3120   53.855   5.1301 -1.609131 7.384820 
1 1 1   31    7   16 o   28.685   6.3888   10.506   4.2289   12.386   5.2089   6.8716   7.2430   32.143   8.1002   25.226   9.8820 6.917278 12.77763 
1 1 1   31    7   17 o   40.660   6.8321   23.428   4.8821   25.192   5.4227   15.884   11.216   48.280   5.6159   33.040   12.457 15.23988 13.66422 
1 1 1   31    7   18 o   42.119   6.9881   24.404   5.3340   25.636   6.1215   20.520   10.871   47.901   6.3898   36.337   12.430 11.56334 13.97627 
1 1 1   31    7   19 o   33.751   9.0516   14.899   6.2373   14.899   6.2373  ?   ?    33.751   9.0516  ?   ?       ?      ? 
1 1 1   31    7   20 o   25.930   7.9128   7.8340   7.5173   9.0676   10.187   6.3588   11.139   26.593   11.207   25.266   11.174 1.326115 15.82553 
1 1 1   31    7   21 o   20.154   6.8038  -3.8779   7.5887  -7.6352   10.155   0.8748   11.421   18.259   8.8588   22.050   10.329 -3.790190 13.60757 
1 1 1   31    7   22 o   28.065   8.1926   13.761   7.6020   15.833   9.9756   10.890   11.741   29.900   11.621   26.231   11.551 3.669106 16.38524 
1 1 1   31    8    0 o   41.172   7.6435   19.713   5.3514   15.218   6.7146   27.539   8.8598   33.813   11.203   48.532   10.402 0.000000 0.000000 
1 1 1   31    8    1 o   38.409   4.8748   15.689   3.6590   17.014   5.2184   14.408   5.1320   40.399   6.4585   36.418   7.3036 3.981861 9.749570 
1 1 1   31    8    2 o  108.033   2.2627  117.767   4.8848  122.071   7.0901  113.878   6.7394  109.900   3.2257  106.166   3.1740 3.734329 4.525440 
1 1 1   31    8    3 o   68.579   2.9141   47.931   3.9761   41.940   5.5682   54.164   5.6794   64.135   4.3410   73.023   3.8888 -8.888474 5.828134 
1 1 1   31    8    4 o   51.982   3.6320   27.787   3.7667   30.319   5.3775   25.347   5.2777   54.360   4.9462   49.604   5.3198 4.755444 7.263990 
1 1 1   31    8    5 o   98.467   2.4779   98.128   4.8459   97.126   6.4690   99.409   7.3151   97.968   3.3016   98.965   3.6958 -0.9967270 4.955709 
1 1 1   31    8    6 o   29.561   6.0060   9.8006   3.7392   10.560   4.9613   8.8026   5.6891   30.812   7.9868   28.311   8.9722 2.500511 12.01206 
1 1 1   31    8    7 o   56.404   3.3891   32.846   3.8062   34.748   5.2513   30.742   5.5246   58.220   4.5098   54.589   5.0602 3.631809 6.778239 
1 1 1   31    8    8 o   51.305   3.6504   27.392   3.7266   28.988   5.1275   25.606   5.4256   53.005   4.8369   49.605   5.4688 3.399261 7.300879 
1 1 1   31    8    9 o   32.265   6.1228   11.501   3.8923   10.235   4.8152   13.887   6.6114   30.072   7.9025   34.458   9.3544 -4.385948 12.24558 
1 1 1   31    8   10 o   95.266   3.1298   93.560   5.9630   93.787   8.4791   93.338   8.3876   95.368   4.4455   95.164   4.4069 0.2038116 6.259629 
1 1 1   31    8   11 o   19.494   6.0845   0.4523   4.0734  -1.9862   8.6472   1.1478   4.6179   21.061   9.5438   17.927   7.5498 3.134270 12.16897 
1 1 1   31    8   12 o   65.021   3.2285   43.910   4.1944   42.000   5.9516   45.794   5.9123   63.554   4.6823   66.488   4.4461 -2.933971 6.456908 
1 1 1   31    8   13 o   47.166   4.2337   23.768   3.9394   19.076   5.4301   28.980   5.7238   42.001   6.4643   52.331   5.4688 -10.33017 8.467321 
1 1 1   31    8   14 o   27.239   6.1766   8.7450   3.8092   8.2285   5.7558   9.1475   5.0812   26.614   9.0447   27.864   8.4140 -1.249874 12.35321 
1 1 1   31    8   15 o   24.794   6.1384   6.8769   3.7901   8.9695   5.6020   5.1106   5.1469   27.262   8.9230   22.325   8.4321 4.937000 12.27683 
1 1 1   31    8   16 o   47.880   5.5471   28.587   4.7609   36.234   6.2509   18.024   7.3468   58.151   5.3748   37.608   9.7052 20.54252 11.09414 
1 1 1   31    8   17 o   28.716   6.7305   11.067   5.4051   15.910   6.3831  -1.2035   10.161   35.617   8.9615   21.816   10.044 13.80165 13.46095 
1 1 1   31    8   18 o   27.121   6.5540   10.056   5.0216   13.888   5.7857  -1.6434   10.110   33.075   8.6489   21.167   9.8496 11.90833 13.10793 
1 1 1   31    8   19 o   19.500   6.4000  -0.6245   5.0454  -0.5507   5.6969  -0.8927   10.864   17.202   7.7734   21.798   10.169 -4.595648 12.79991 
1 1 1   31    8   20 o   40.340   12.100   26.122   10.532   26.122   10.532  ?   ?    40.340   12.100  ?   ?       ?      ? 
1 1 1   31    8   21 f   43.213   8.5858   30.346   7.7289   26.275   10.378   35.413   11.581   39.802   12.026   46.623   12.257 -6.821037 17.17155 
1 1 1   31    8   22 o   27.878   7.9602   13.668   7.5207   20.508   10.142   5.3120   11.210   32.875   11.931   22.880   10.540 9.995882 15.92034 
1 1 1   31    9    0 o   81.146   3.7853   65.703   5.8579   60.853   7.2389   74.903   9.9708   77.126   4.7296   85.166   5.9113 0.000000 0.000000 
1 1 1   31    9    1 f   56.908   3.3930   33.283   3.8489   35.703   5.3834   30.752   5.5051   59.099   4.5546   54.717   5.0305 4.381271 6.785995 
1 1 1   31    9    2 o   37.712   5.0161   15.279   3.6847   18.173   5.2753   12.522   5.1488   41.737   6.3197   33.687   7.7913 8.050182 10.03212 
1 1 1   31    9    3 o  100.156   2.3330  101.491   4.6721  102.582   6.6976  100.457   6.5206  100.671   3.3265   99.642   3.2720 1.028709 4.666016 
1 1 1   31    9    4 o   26.217   5.9261   7.3386   3.5397   6.0111   4.9523   8.7251   5.0612   24.301   8.3837   28.133   8.3778 -3.831966 11.85220 
1 1 1   31    9    5 o   23.607   5.7390   5.4398   3.3791   7.8009   4.8383   3.1915   4.7213   26.703   8.2403   20.511   7.9900 6.192078 11.47792 
1 1 1   31    9    6 o   43.539   5.2506   21.246   4.0580   22.439   4.9223   18.714   7.1696   46.552   5.2870   40.527   9.0732 6.024647 10.50118 
1 1 1   31    9    7 o  104.630   2.2828  110.796   4.7656  107.652   6.4827  114.494   7.0297  103.056   3.1452  106.204   3.3095 -3.148117 4.565680 
1 1 1   31    9    8 o   96.430   2.3169   94.158   4.4574   90.234   6.0532   98.808   6.5883   94.272   3.2105   98.587   3.3414 -4.315536 4.633787 
1 1 1   31    9    9 o   98.952   2.4401   99.090   4.7927  104.956   7.3166   94.683   6.3430  101.416   3.6073   96.489   3.2869 4.926765 4.880146 
1 1 1   31    9   10 o   78.465   2.8442   63.111   4.4604   65.703   6.4500   60.735   6.1748   80.002   4.0311   76.927   4.0134 3.075363 5.688350 
1 1 1   31    9   11 o   56.572   4.6579   35.374   4.6867   32.108   8.6409   36.735   5.5785   53.678   8.0489   59.466   4.6905 -5.788055 9.315829 
1 1 1   31    9   12 o   48.671   3.9902   24.857   3.8271   19.605   5.1528   31.319   5.7156   42.806   6.0188   54.536   5.2402 -11.73040 7.980334 
1 1 1   31    9   13 o   35.751   5.6898   15.153   4.0883   10.825   6.0705   18.745   5.5306   30.004   9.2243   41.497   6.6639 -11.49329 11.37958 
1 1 1   31    9   14 o   81.921   3.3350   67.435   5.1501   79.869   9.2210   61.798   6.2088   86.631   5.3220   77.210   4.0207 9.421707 6.670076 
1 1 1   31    9   15 o   40.155   5.8959   20.179   4.5463   23.946   5.8697   14.530   7.1876   46.746   6.2783   33.565   9.9814 13.18095 11.79175 
1 1 1   31    9   16 o   26.603   6.2763   7.9109   4.5894   14.113   6.2092   0.4428   6.8136   33.568   9.0442   19.638   8.7047 13.93009 12.55266 
1 1 1   31    9   17 o   25.955   6.2923   8.7853   4.6716   12.419   5.2777  -4.3624   10.040   31.719   8.2448   20.190   9.5077 11.52888 12.58467 
1 1 1   31    9   18 o   24.207   7.1916   5.0252   4.8971   3.5027   5.4851   11.005   10.871   20.271   8.3628   28.143   11.702 -7.871571 14.38321 
1 1 1   31    9   19 o   41.165   6.1736   28.559   5.3747   35.771   6.1832   6.2661   10.871   57.151   5.4095   25.179   11.099 31.97193 12.34724 
1 1 1   31    9   20 o   18.770   6.3735  -6.0084   7.0173  -1.1012   9.7710 -11.2353   10.084   20.323   9.5262   17.216   8.4697 3.107090 12.74699 
1 1 1   31    9   21 o   36.557   12.078   23.129   10.263   23.129   10.263  ?   ?    36.557   12.078  ?   ?       ?      ? 
1 1 1   31   10    0 o   20.486   7.5382   5.6774   5.0586   10.738   6.2207  -4.2009   8.6916   26.736   11.455   14.236   9.8023 0.000000 0.000000 
1 1 1   31   10    1 o   64.481   3.0110   42.423   3.8795   39.972   5.4166   45.004   5.5591   62.548   4.3300   66.415   4.1851 -3.867023 6.021972 
1 1 1   31   10    2 o   77.151   2.9878   60.448   4.5287   59.079   5.8508   62.493   7.1529   76.206   3.8388   78.096   4.5795 -1.890213 5.975662 
1 1 1   31   10    3 o   42.976   5.0620   20.724   3.9992   23.216   5.1006   16.747   6.4433   47.360   5.3849   38.593   8.5731 8.766811 10.12403 
1 1 1   31   10    4 o   35.653   5.0509   13.798   3.5285   10.328   4.8912   17.564   5.0951   30.385   7.9553   40.921   6.2256 -10.53550 10.10175 
1 1 1   31   10    5 o   47.983   3.7071   23.808   3.5451   21.190   4.8929   26.701   5.1434   45.155   5.4179   50.810   5.0614 -5.654816 7.414223 
1 1 1   31   10    6 o   32.280   5.3716   11.968   3.5899   15.734   4.8233   7.2906   5.3751   38.606   6.2468   25.953   8.7404 12.65305 10.74329 
1 1 1   31   10    7 o  102.089   2.4206  105.854   4.8931  104.559   6.4634  107.591   7.4892  101.479   3.1846  102.699   3.6462 -1.220078 4.841114 
1 1 1   31   10    8 o   73.172   2.9163   55.025   4.2576   54.280   6.2145   55.685   5.8448   72.632   4.2781   73.712   3.9646 -1.079971 5.832640 
1 1 1   31   10    9 o   39.579   5.0721   17.377   3.8656   17.201   5.3767   17.565   5.5615   39.415   7.0778   39.744   7.2669 -0.3290100 10.14412 
1 1 1   31   10   10 o   86.219   2.8472   76.962   4.8602   72.046   7.2600   80.954   6.5426   83.511   4.3467   88.928   3.6786 -5.417328 5.694410 
1 1 1   31   10   11 o   30.494   5.6142   10.945   3.8006   4.9022   5.4990   16.472   5.2588   22.690   8.6728   38.299   7.1315 -15.60897 11.22830 
1 1 1   31   10   12 o   65.270   4.2728   49.047   4.9080   37.085   8.6697   54.688   5.9538   57.779   7.5025   72.762   4.0913 -14.98299 8.545555 
1 1 1   31   10   13 o   49.532   4.0619   26.258   4.0037   22.984   5.5496   29.811   5.7818   46.158   6.0116   52.905   5.4643 -6.747204 8.123862 
1 1 1   31   10   14 o   50.866   3.8675   27.746   3.9314   28.701   5.5311   26.770   5.5890   51.834   5.3354   49.898   5.6005 1.936329 7.735099 
1 1 1   31   10   15 o   39.242   6.1372   18.763   4.5913   18.813   5.8441   18.682   7.4207   40.186   7.5493   38.299   9.6784 1.887127 12.27449 
1 1 1   31   10   16 o   55.199   4.6968   34.494   5.0987   38.074   6.9190   30.239   7.5425   59.023   5.8612   51.375   7.3406 7.648296 9.393544 
1 1 1   31   10   17 o   31.295   7.1441   14.096   5.2894   16.019   6.3153   9.5791   9.6814   35.331   8.9284   27.259   11.155 8.072439 14.28815 
1 1 1   31   10   18 o   52.205   6.6033   42.097   5.5910   50.075   6.5713   21.179   10.641   68.248   4.8143   36.163   12.298 32.08514 13.20652 
1 1 1   31   10   19 o   21.015   6.1994   3.4123   4.8455   7.2617   5.4841 -10.2889   10.346   24.076   8.7702   17.954   8.7643 6.122154 12.39877 
1 1 1   31   10   20 o   24.324   7.5451   5.7116   7.2264  -0.2954   9.8861   12.604   10.589   20.708   9.6762   27.941   11.580 -7.232864 15.09025 
1 1 1   31   10   21 o   32.918   11.960   20.169   10.193   20.169   10.193  ?   ?    32.918   11.960  ?   ?       ?      ? 
1 1 1   31   11    0 o   18.292   7.6505   1.9074   4.8636  -2.3425   6.0480   9.6855   8.1820   12.295   8.3823   24.288   12.801 0.000000 0.000000 
1 1 1   31   11    1 o   39.718   5.1764   16.269   3.9492   22.868   6.3871   12.186   5.0248   46.398   6.8828   33.038   7.7334 13.36081 10.35275 
1 1 1   31   11    2 o   43.640   5.1216   22.131   4.0306   15.593   6.4854   26.246   5.1448   36.921   8.8786   50.359   5.1082 -13.43796 10.24314 
1 1 1   31   11    3 o   58.511   3.1758   35.103   3.7033   31.228   5.1137   39.377   5.3702   55.069   4.6430   61.953   4.3340 -6.884605 6.351510 
1 1 1   31   11    4 o   56.700   3.2827   33.154   3.7186   33.379   5.1518   32.909   5.3729   56.944   4.5236   56.456   4.7585 0.4877319 6.565493 
1 1 1   31   11    5 o   28.013   5.7042   8.8813   3.4789   11.321   4.8194   6.2272   5.0270   31.693   7.6739   24.332   8.4417 7.361601 11.40837 
1 1 1   31   11    6 o   45.117   3.9519   21.327   3.5533   19.049   4.9460   23.758   5.1081   42.543   5.8130   47.691   5.3554 -5.148460 7.903852 
1 1 1   31   11    7 o   88.727   3.0525   80.720   5.4029   73.418   7.3916   89.098   7.9170   84.399   4.3789   93.054   4.2540 -8.654686 6.105052 
1 1 1   31   11    8 o   47.696   4.1483   24.080   3.9451   26.153   5.5826   22.011   5.5759   49.866   5.5977   45.527   6.1237 4.338661 8.296619 
1 1 1   31   11    9 o   24.069   5.9706   6.0196   3.6684   8.3380   5.1204   3.5748   5.2582   26.987   8.5074   21.150   8.3794 5.836739 11.94110 
1 1 1   31   11   10 o   49.720   3.9552   26.158   3.9209   23.499   5.4346   29.043   5.6622   46.994   5.7823   52.447   5.3981 -5.453243 7.910394 
1 1 1   31   11   11 o   38.315   5.0378   16.527   3.7177   16.797   5.1694   16.238   5.3505   38.757   6.9180   37.874   7.3251 0.8838310 10.07550 
1 1 1   31   11   12 o   32.378   6.4615   13.600   4.4221   8.9961   8.1316   15.533   5.2695   27.930   10.584   36.825   7.4151 -8.895363 12.92303 
1 1 1   31   11   13 o   75.485   2.9142   59.281   4.3988   60.483   6.2187   58.078   6.2229   76.283   4.0761   74.688   4.1660 1.594940 5.828358 
1 1 1   31   11   14 o   50.147   4.7351   26.330   4.6033   19.793   5.8054   37.403   7.5550   42.087   6.8969   58.208   6.4897 -16.12052 9.470165 
1 1 1   31   11   15 o   57.420   4.2537   35.393   4.7649   33.001   6.0293   39.372   7.7765   55.334   5.4480   59.506   6.5342 -4.171303 8.507483 
1 1 1   31   11   16 o   23.898   6.4564   6.5691   4.2528   7.1462   5.2674   5.4886   7.2077   24.373   8.6229   23.424   9.6119 0.9485340 12.91288 
1 1 1   31   11   17 o   50.077   6.6626   34.894   5.8769   39.647   7.1684   25.150   10.263   59.604   6.0134   40.551   11.891 19.05267 13.32525 
1 1 1   31   11   18 o   28.233   7.4560   8.4500   5.2558   4.3893   6.1497   19.452   10.123   21.514   8.8617   34.951   11.993 -13.43708 14.91193 
1 1 1   31   11   19 o   20.141   6.4678   1.2518   4.6800   0.2908   5.2628   4.8842   10.231   16.946   7.5715   23.336   10.488 -6.390249 12.93556 
1 1 1   31   11   20 o   32.965   7.2819   15.591   4.7918   14.894   5.3384   18.480   10.871   34.065   7.9693   31.866   12.190 2.198561 14.56388 
1 1 1   31   12    0 o   25.552   8.6584   9.4238   4.8493   6.9849   5.8815   14.602   8.5701   20.824   10.887   30.280   13.466 0.000000 0.000000 
1 1 1   31   12    1 o   66.225   2.9331   44.892   3.8799   41.955   5.3638   48.115   5.6192   63.939   4.1945   68.511   4.1010 -4.572037 5.866129 
1 1 1   31   12    2 o   56.482   3.3067   32.936   3.7332   31.420   5.2177   34.525   5.3435   55.129   4.7323   57.834   4.6197 -2.704735 6.613315 
1 1 1   31   12    3 o   32.214   5.3669   11.754   3.6077   7.0424   5.1909   16.157   5.0175   25.454   8.5894   38.974   6.4370 -13.52044 10.73374 
1 1 1   31   12    4 o   55.000   3.8674   31.688   4.2493   31.155   6.1207   32.185   5.9041   54.486   5.6168   55.515   5.3176 -1.029026 7.734717 
1 1 1   31   12    5 o   28.295   6.7171   9.2710   4.4934   6.2968   7.9773   10.653   5.4382   26.209   10.341   30.380   8.5759 -4.171019 13.43416 
1 1 1   31   12    6 o   59.965   4.2630   38.389   4.7424   37.181   8.3366   38.966   5.7663   58.603   7.1128   61.326   4.7014 -2.722759 8.526087 
1 1 1   31   12    7 o   24.733   6.2955   6.4108   4.0380   7.8734   5.3941   4.5463   6.0904   26.464   8.7559   23.002   9.0480 3.461992 12.59096 
1 1 1   31   12    8 o   53.818   4.0648   30.534   4.3450   29.264   5.7696   32.197   6.6042   52.674   5.4768   54.961   6.0080 -2.287933 8.129673 
1 1 1   31   12    9 o   66.369   3.1920   45.878   4.2258   42.565   6.0150   49.107   5.9379   63.887   4.7075   68.850   4.3122 -4.962612 6.384058 
1 1 1   31   12   10 o   35.520   5.2406   14.332   3.6711   11.306   5.2044   17.328   5.1792   31.031   8.2439   40.008   6.4727 -8.976986 10.48130 
1 1 1   31   12   11 o   42.961   4.4464   20.005   3.8148   21.456   5.4634   18.624   5.3290   44.564   6.1299   41.358   6.4426 3.205856 8.892845 
1 1 1   31   12   12 o   67.301   4.1584   52.785   4.9700   38.430   8.5103   60.215   6.1225   58.442   7.2809   76.159   4.0196 -17.71730 8.316781 
1 1 1   31   12   13 o   23.845   6.5213   5.6678   4.2590   4.6062   5.2692   7.6683   7.2332   21.754   8.4477   25.936   9.9371 -4.182407 13.04262 
1 1 1   31   12   14 o   24.463   6.3696   6.8787   4.2404   8.7685   5.3304   3.6215   6.9979   26.813   8.7038   22.112   9.3022 4.701069 12.73920 
1 1 1   31   12   15 o   40.072   5.6342   17.495   4.3044   12.711   5.2806   26.966   7.4307   32.138   8.1900   48.005   7.7396 -15.86620 11.26837 
1 1 1   31   12   16 o   36.168   5.5571   18.854   4.5268   27.432   5.7196   4.4722   7.4059   49.853   5.7365   22.484   9.5194 27.36835 11.11429 
1 1 1   31   12   17 o   48.951   6.3399   27.800   5.2471   25.223   6.0020   36.155   10.807   47.228   6.3543   50.674   10.973 -3.446396 12.67983 
1 1 1   31   12   18 f   24.793   6.9262   7.9458   5.4314   10.737   6.5225   1.6338   9.8093   27.774   9.6177   21.811   9.9693 5.962872 13.85234 
1 1 1   31   12   19 o   33.875   7.5269   16.165   5.2306   14.170   6.1094   21.639   10.123   32.127   9.0964   35.623   11.995 -3.495770 15.05385 
1 1 1   31   12   20 o   27.472   7.3165   10.734   4.7616   9.3877   5.3268   16.089   10.621   25.842   8.7011   29.103   11.765 -3.260418 14.63306 
1 1 1   31   13    0 o   75.921   4.6825   59.290   7.0541   59.290   7.0541  ?   ?    75.921   4.6825  ?   ?  0.000000 0.000000 
1 1 1   31   13    1 o   36.999   5.3834   15.245   3.9237   11.413   5.4442   19.387   5.6599   31.449   8.4667   42.548   6.6512 -11.09933 10.76676 
1 1 1   31   13    2 o   33.216   5.6940   12.621   3.7427   12.909   5.1521   12.300   5.4462   33.738   7.7876   32.693   8.3091 1.045101 11.38806 
1 1 1   31   13    3 o   49.865   3.9833   26.128   3.9703   25.556   5.5021   26.750   5.7348   49.320   5.5780   50.411   5.6880 -1.091049 7.966641 
1 1 1   31   13    4 o   49.575   3.9346   25.871   3.8924   27.720   5.4974   24.012   5.5120   51.449   5.3426   47.702   5.7775 3.746410 7.869147 
1 1 1   31   13    5 o   49.996   3.9443   26.592   3.8845   31.196   5.4446   21.819   5.5437   54.708   4.9760   45.283   6.1211 9.425270 7.888519 
1 1 1   31   13    6 o   21.713   5.8752   4.0404   3.6370   2.1371   5.0612   6.0728   5.2301   19.432   8.0264   23.994   8.5819 -4.562054 11.75039 
1 1 1   31   13    7 o   23.387   5.7150   5.0797   3.6177   9.7324   5.1425   0.5212   5.0902   28.852   8.4034   17.923   7.7477 10.92842 11.42996 
1 1 1   31   13    8 o   26.332   6.1091   7.5288   3.7773   4.9940   4.9975   10.907   5.7690   22.401   8.3410   30.263   8.9283 -7.862785 12.21828 
1 1 1   31   13    9 o   50.297   3.8320   26.794   3.8497   28.448   5.4661   25.166   5.4227   51.916   5.2643   48.678   5.5700 3.238209 7.664066 
1 1 1   31   13   10 o   68.897   4.2750   57.270   5.0576   35.503   8.5756   68.879   6.2627   56.105   7.6425   81.690   3.8332 -25.58534 8.549970 
1 1 1   31   13   11 o   34.672   6.4730   14.677   4.3351   15.490   7.7938   14.313   5.2165   34.400   10.427   34.944   7.6728 -0.5436440 12.94605 
1 1 1   31   13   12 o   15.247   5.1296  -4.8292   3.9382  -4.8760   4.7529  -4.7267   7.0341   13.452   6.4159   17.041   8.0055 -3.588780 10.25920 
1 1 1   31   13   13 o   21.377   6.1612   3.0051   3.8149   1.3804   4.5093   7.0959   7.1552   17.529   7.4251   25.225   9.8341 -7.696533 12.32243 
1 1 1   31   13   14 o   31.430   6.3977   11.604   4.2572   7.8219   5.3605   18.065   7.0057   25.355   8.7249   37.506   9.3593 -12.15076 12.79532 
1 1 1   31   13   15 o   41.445   5.5953   20.521   4.3670   19.994   5.4731   21.444   7.2445   42.031   6.5108   40.859   9.1016 1.172497 11.19057 
1 1 1   31   13   16 o   17.738   5.6558  -0.2168   4.1998   1.1559   5.2338  -2.6987   7.0378   17.900   7.7984   17.576   8.1937 0.3248348 11.31160 
1 1 1   31   13   17 o   24.487   6.5835   6.5178   4.3414   3.8408   5.3571   11.640   7.4099   20.323   8.3041   28.652   10.218 -8.329752 13.16696 
1 1 1   31   13   18 o   28.100   7.1445   10.930   4.6174   10.348   5.1947   13.122   10.078   27.826   8.5286   28.375   11.465 -0.5495644 14.28894 
1 1 1   31   13   19 o   31.836   6.9740   16.655   5.4100   19.318   6.3409   9.5280   10.372   38.175   8.5230   25.496   11.041 12.67838 13.94792 
1 1 1   31   14    0 o   25.969   8.1050   11.773   5.3547   14.507   5.9690   0.5064   12.118   33.146   10.306   18.792   12.512 0.000000 0.000000 
1 1 1   31   14    1 o   39.606   5.0138   17.443   3.8278   17.600   5.4432   17.288   5.3840   39.784   7.0961   39.429   7.0851 0.3548927 10.02768 
1 1 1   31   14    2 o   69.013   3.1289   49.108   4.2894   41.779   5.8966   57.346   6.2511   63.442   4.6472   74.583   4.1907 -11.14104 6.257718 
1 1 1   31   14    3 o   36.058   5.3055   14.791   3.7753   19.007   5.3229   10.525   5.3553   42.105   6.3210   30.011   8.5227 12.09436 10.61092 
1 1 1   31   14    4 o   45.646   4.1512   22.177   3.7816   23.999   5.3925   20.415   5.3046   47.585   5.6662   43.707   6.0683 3.877708 8.302382 
1 1 1   31   14    5 o   57.767   4.7131   35.970   4.7395   35.737   5.5063   36.635   9.3106   58.550   4.7022   56.984   8.1695 1.566067 9.426132 
1 1 1   31   14    6 o   51.182   4.5479   28.790   4.3522   29.889   5.3721   26.689   7.4241   53.370   5.0330   48.994   7.5765 4.375755 9.095865 
1 1 1   31   14    7 o   45.652   4.9654   23.406   4.1302   24.160   5.1070   21.982   7.0217   47.824   5.3395   43.481   8.3733 4.342789 9.930863 
1 1 1   31   14    8 o   42.993   4.2499   19.885   3.6482   21.275   5.1895   18.526   5.1296   44.572   5.8214   41.413   6.1932 3.158695 8.499717 
1 1 1   31   14    9 o   16.402   5.1872  -0.8603   3.4917  -1.5110   4.9729  -0.2275   4.9039   15.967   7.2364   16.837   7.4340 -0.8700237 10.37446 
1 1 1   31   14   10 o   21.600   5.7956   4.5579   3.5232   6.1406   4.8915   2.8517   5.0789   23.427   8.3074   19.774   8.0836 3.653183 11.59129 
1 1 1   31   14   11 o   31.367   6.2356   12.842   4.5480   17.686   5.8732   5.5866   7.1876   38.739   7.8543   23.994   9.6871 14.74530 12.47119 
1 1 1   31   14   12 o   42.352   5.5352   19.791   4.4900   14.937   5.6571   28.055   7.3809   35.171   8.1880   49.533   7.4505 -14.36234 11.07035 
1 1 1   31   14   13 o   22.963   6.8732   4.1001   5.6608  -2.0527   9.8605   7.1248   6.9136   21.040   9.7663   24.885   9.6738 -3.844667 13.74639 
1 1 1   31   14   14 o   57.834   4.1841   36.080   4.7732   30.823   6.1706   43.911   7.5317   52.800   5.8434   62.868   5.9901 -10.06813 8.368214 
1 1 1   31   14   15 o   27.677   6.2996   10.043   4.5932   15.242   6.0017   2.6928   7.1360   34.439   8.7045   20.915   9.1089 13.52391 12.59921 
1 1 1   31   14   16 o   35.239   6.9489   19.571   6.0722   6.4714   10.698   25.796   7.3754   25.100   11.040   45.378   8.4420 -20.27733 13.89790 
1 1 1   31   14   17 o   25.770   7.3606   9.4613   6.1015   4.7039   10.660   11.779   7.4409   23.381   10.596   28.160   10.220 -4.778961 14.72121 
1 1 1   31   14   18 o   21.962   6.5838   5.0891   4.6214   5.5466   5.2382   3.4825   9.8157   21.632   8.4182   22.292   10.125 -0.6608105 13.16757 
1 1 1   31   15    0 o   31.624   9.6858   12.936   5.1219   10.880   5.6427   22.560   12.207   26.996   10.814   36.252   16.072 0.000000 0.000000 
1 1 1   31   15    1 o   19.768   5.6016   2.1403   3.5570   5.4810   5.0975  -1.0302   4.9659   23.072   8.4504   16.464   7.3555 6.607777 11.20321 
1 1 1   31   15    2 o   37.040   6.0657   16.356   4.2603   16.906   5.2694   15.317   7.2393   38.832   7.0443   35.249   9.8768 3.583015 12.13149 
1 1 1   31   15    3 o   38.509   5.8500   18.136   4.2753   20.638   5.3177   13.564   7.1894   43.883   6.0589   33.135   10.009 10.74799 11.69996 
1 1 1   31   15    4 o   43.395   5.2365   20.588   4.2658   19.304   5.2974   22.957   7.1946   42.339   6.2560   44.451   8.3991 -2.111984 10.47291 
1 1 1   31   15    5 o   20.678   6.0601   0.7813   4.1157  -2.5791   5.1022   7.0410   6.9637   15.581   7.1502   25.774   9.7865 -10.19322 12.12023 
1 1 1   31   15    6 o   52.131   4.6484   30.232   4.5209   31.577   5.5847   27.673   7.7005   54.713   5.1036   49.549   7.7706 5.163845 9.296718 
1 1 1   31   15    7 o   31.827   6.1607   12.637   4.0228   13.828   4.9913   10.429   6.7956   34.574   7.4317   29.079   9.8278 5.494854 12.32132 
1 1 1   31   15    8 o   34.614   5.2216   15.941   4.0707   24.801   5.2662   2.7866   6.4165   48.121   5.4718   21.108   8.8948 27.01362 10.44312 
1 1 1   31   15    9 o   20.984   6.4146   2.1445   4.6072   2.1921   5.4915   2.0316   8.4665   19.581   8.2391   22.387   9.8340 -2.805452 12.82930 
1 1 1   31   15   10 o   32.440   8.0945   12.662   5.2405   12.662   5.2405  ?   ?    32.440   8.0945  ?   ?       ?      ? 
1 1 1   31   15   11 o   31.956   5.7818   12.433   3.7859   15.687   5.4143   9.3192   5.2958   36.396   7.6772   27.515   8.6475 8.881634 11.56370 
1 1 1   31   15   12 o   31.995   6.7246   13.256   4.5409   12.703   5.8088   14.126   7.2816   31.644   8.8410   32.345   10.135 -0.7006149 13.44913 
1 1 1   31   15   13 o   25.415   7.5116   6.3378   5.8692   12.003   10.903   4.0264   6.9644   28.939   11.839   21.891   9.2480 7.047636 15.02320 
1 1 1   31   15   14 o   25.913   5.8089   8.1788   4.2430   14.236   5.4464  -1.1732   6.7676   33.724   8.1531   18.101   8.2765 15.62273 11.61780 
1 1 1   31   15   15 o   20.021   5.8723   2.5454   4.2860   6.4308   5.3393  -4.4948   7.1872   23.193   8.6245   16.849   7.9722 6.344259 11.74467 
1 1 1   31   15   16 o   21.953   6.3235   5.3034   4.2318   4.9452   5.2625   5.9589   7.1192   21.093   8.3745   22.813   9.4770 -1.720739 12.64699 
1 1 1   31   15   17 o   22.193   6.1453   5.5794   4.3750   8.9313   5.4998  -0.1970   7.2199   25.722   8.8388   18.665   8.5402 7.056986 12.29061 
1 1 1   31   15   18 o   29.194   6.5025   14.009   4.6494   15.882   5.2665   7.3922   9.8989   34.894   7.7502   23.494   10.443 11.40067 13.00502 
1 1 1   31   16    0 o   37.787   8.7271   18.804   4.8153   18.221   5.2607   21.812   11.958   40.207   7.1847   35.366   15.907 0.000000 0.000000 
1 1 1   31   16    1 o   75.677   3.4780   62.325   4.9694   68.584   6.3064   52.073   8.0714   81.565   3.8659   69.789   5.7827 11.77593 6.955915 
1 1 1   31   16    2 o   41.013   5.7934   21.643   4.3390   25.872   5.3418   13.441   7.4391   49.371   5.4099   32.655   10.246 16.71560 11.58684 
1 1 1   31   16    3 o   22.855   5.6990   5.0844   3.2824   8.4158   5.1682   2.8320   4.2495   26.745   8.5593   18.965   7.5268 7.780485 11.39798 
1 1 1   31   16    4 o   29.902   5.6330   10.449   3.6229   15.083   5.2324   6.1822   5.0213   36.137   7.4914   23.666   8.4144 12.47133 11.26599 
1 1 1   31   16    5 o   39.714   5.0837   18.044   3.8422   26.595   5.6373   10.626   5.2506   49.749   5.6657   29.679   8.4424 20.07000 10.16730 
1 1 1   31   16    6 o   50.702   3.8177   27.625   3.8427   30.946   5.3999   24.219   5.4695   54.041   4.9961   47.363   5.7740 6.678085 7.635480 
1 1 1   31   16    7 o   16.050   5.1796  -1.9700   3.6813  -0.9317   5.4745  -2.8271   4.9737   17.068   7.6713   15.032   6.9616 2.035236 10.35921 
1 1 1   31   16    8 o   36.929   5.3662   15.557   3.9087   21.771   5.8836   10.648   5.2295   44.295   6.6415   29.562   8.4305 14.73227 10.73234 
1 1 1   31   16    9 o   22.440   6.3174   4.7132   4.4424   7.0743   5.3792  -0.3514   7.8782   24.619   8.7135   20.262   9.1494 4.356985 12.63480 
1 1 1   31   16   10 o   30.361   5.8313   11.758   4.1192   17.365   5.5088   4.6469   6.2038   38.469   7.4252   22.254   8.9934 16.21493 11.66255 
1 1 1   31   16   11 o   37.203   7.0649   20.141   5.2152   21.513   5.7918   14.260   11.990   43.638   6.6362   30.767   12.474 12.87125 14.12973 
1 1 1   31   16   12 o   24.242   6.6291   7.0780   4.9945   10.052   5.5567  -5.4303   11.395   27.877   8.8705   20.608   9.8536 7.269588 13.25818 
1 1 1   31   16   13 o   26.490   7.3645   7.7653   4.7994   13.672   10.743   6.2926   5.3646   29.879   11.933   23.101   8.6340 6.777788 14.72899 
1 1 1   31   16   14 o   49.207   6.3437   32.672   5.2370   35.242   6.1823   26.141   9.8541   56.611   5.4603   41.803   11.452 14.80802 12.68747 
1 1 1   31   16   15 o   20.317   6.3976   0.9778   4.5662  -1.3617   5.2777   7.9421   9.1059   15.837   7.2694   24.796   10.530 -8.959654 12.79530 
1 1 1   31   16   16 o   34.590   6.8525   17.010   4.6676   16.919   5.4188   17.272   9.1891   36.831   7.6149   32.348   11.395 4.482208 13.70503 
1 1 1   31   16   17 o   19.893   6.0152   2.1735   4.0291  -0.8130   4.8557   8.7751   7.2193   15.340   7.0125   24.447   9.7751 -9.107163 12.03031 
1 1 1   31   17    0 f   38.783   10.480   23.647   7.5255   22.624   9.5983   25.278   12.124   38.972   13.631   38.594   15.922 0.000000 0.000000 
1 1 1   31   17    1 o   19.794   6.0032   1.7067   3.9332   1.3046   4.6788   2.6753   7.2623   17.781   7.5493   21.807   9.3361 -4.025232 12.00640 
1 1 1   31   17    2 o   32.088   5.6402   12.321   3.6097   11.303   5.2768   13.217   4.9487   30.565   8.3835   33.610   7.5474 -3.044813 11.28039 
1 1 1   31   17    3 o   20.328   5.7331   3.5041   3.5114   3.1926   5.0233   3.8018   4.9104   20.055   8.0976   20.602   8.1179 -0.5471516 11.46611 
1 1 1   31   17    4 o   31.430   5.7475   11.848   3.6425   12.591   5.2537   11.161   5.0547   32.394   8.1179   30.466   8.1385 1.928225 11.49499 
1 1 1   31   17    5 o   31.443   6.0501   12.119   3.8925   11.686   5.9351   12.446   5.1564   30.649   9.0602   32.237   8.0204 -1.588379 12.10016 
1 1 1   31   17    6 o   50.003   4.1297   27.560   4.0294   24.508   6.1669   29.833   5.3227   47.037   6.5554   52.969   5.0243 -5.932346 8.259382 
1 1 1   31   17    7 o   25.469   6.3571   7.0071   4.2699   2.9908   5.7949   11.778   6.3157   20.518   8.5386   30.420   9.4203 -9.901606 12.71416 
1 1 1   31   17    8 o   71.603   3.4953   54.992   4.9661   60.567   6.8936   48.978   7.1603   75.737   4.5510   67.469   5.3064 8.268799 6.990666 
1 1 1   31   17    9 f   21.343   6.3126   3.6637   4.3294   3.8924   5.2498   3.1775   7.6544   20.678   8.3076   22.007   9.5068 -1.329407 12.62521 
1 1 1   31   17   10 o   19.472   5.9117   2.1534   4.1149   2.8994   5.2964   1.0175   6.5356   19.604   8.1608   19.341   8.5553 0.2627983 11.82335 
1 1 1   31   17   11 o   19.906   6.0681   1.8348   4.3003  -0.1334   5.4702   5.0192   6.9579   17.216   7.7049   22.596   9.3768 -5.380148 12.13630 
1 1 1   31   17   12 o   19.462   5.9723   1.5184   4.2431  -0.3322   5.4591   4.3426   6.7438   17.045   7.6607   21.879   9.1645 -4.833969 11.94466 
1 1 1   31   17   13 o   37.573   8.7823   22.998   7.8877   16.345   10.538   31.474   11.894   31.549   12.021   43.598   12.806 -12.04985 17.56460 
1 1 1   31   17   14 o   22.502   6.5951   5.7943   4.8924   7.7310   5.4390  -2.4133   11.197   24.277   8.7448   20.727   9.8747 3.550261 13.19020 
1 1 1   31   17   15 o   24.231   6.0454   7.6841   3.9335   10.528   5.1513   3.7060   6.0920   28.096   8.4694   20.366   8.6288 7.729715 12.09075 
1 1 1   31   17   16 o   28.589   6.4585   12.229   4.2245   13.108   5.2158   10.552   7.2028   31.090   8.2500   26.088   9.9392 5.001909 12.91700 
1 1 1   31   18    0 o   15.584   7.4450   0.7295   4.8022   1.0072   5.1918  -0.9151   12.636   13.306   8.6019   17.861   12.154 0.000000 0.000000 
1 1 1   31   18    1 o   24.661   7.5533   3.5482   5.5383   9.9500   12.693   2.0429   6.1551   29.198   12.416   20.124   8.6047 9.073292 15.10655 
1 1 1   31   18    2 o   27.531   6.3494   9.2693   3.9990   8.7270   5.4150   9.9199   5.9310   26.800   8.7728   28.262   9.1813 -1.461903 12.69880 
1 1 1   31   18    3 o   49.252   4.5195   26.784   4.4517   26.927   6.3287   26.644   6.2632   49.370   6.4095   49.135   6.3735 0.2345161 9.038938 
1 1 1   31   18    4 o   42.579   5.2753   21.078   4.3461   17.801   6.1762   24.293   6.1169   38.398   8.2785   46.760   6.5407 -8.361698 10.55054 
1 1 1   31   18    5 o   21.058   5.8874   2.5005   4.1082  -3.0219   5.7383   8.3070   5.8840   16.019   7.4412   26.098   9.1254 -10.07850 11.77477 
1 1 1   31   18    6 o   36.547   5.8482   16.225   4.1983   13.145   5.7535   19.733   6.1397   32.394   8.6962   40.699   7.8218 -8.305931 11.69640 
1 1 1   31   18    7 o   27.642   6.3579   9.7318   4.0274   10.049   5.4112   9.3373   6.0302   28.201   8.7170   27.084   9.2578 1.117067 12.71585 
1 1 1   31   18    8 o   22.315   6.2089   4.9271   4.1109   2.7297   5.5228   7.6573   6.1561   19.664   8.2678   24.966   9.2652 -5.301863 12.41776 
1 1 1   31   18    9 o   33.262   5.8673   13.929   3.8973   13.137   5.5004   14.728   5.5229   32.156   8.4442   34.368   8.1484 -2.211235 11.73463 
1 1 1   31   18   10 o   21.667   5.9126   4.5231   3.9826   8.2955   5.3321  -0.2369   5.9895   25.566   8.7055   17.769   8.0031 7.797050 11.82522 
1 1 1   31   18   11 o   36.389   6.0081   16.921   4.2515   17.487   5.5289   16.102   6.6504   38.043   7.5346   34.736   9.3605 3.306549 12.01620 
1 1 1   31   18   12 o   20.455   6.0585   2.7951   4.1716  -0.1561   5.3615   7.3224   6.6406   16.836   7.5780   24.075   9.4550 -7.239607 12.11704 
1 1 1   31   18   13 o   22.132   5.5988   6.1365   3.5473   8.6869   4.1911  -0.3059   6.6612   26.180   7.5737   18.084   8.2476 8.096365 11.19751 
1 1 1   31   18   14 o   21.289   6.0697   4.9988   4.1214   6.8759   5.2305   1.9248   6.6935   23.152   8.5507   19.425   8.6168 3.727648 12.13934 
1 1 1   31   18   15 o   29.529   7.2854   13.728   4.8715   13.277   5.3814   15.776   11.466   30.963   8.4547   28.094   11.867 2.868206 14.57085 
1 1 1   31   19    0 f   80.957   5.4810   71.793   7.7510   70.852   9.1187   74.242   14.714   81.862   5.6233   80.052   9.4097 0.000000 0.000000 
1 1 1   31   19    1 o   20.210   5.8876   2.2175   3.8615  -0.4281   4.9221   6.4519   6.2271   16.456   7.3383   23.963   9.2089 -7.506424 11.77513 
1 1 1   31   19    2 o   43.850   6.8429   31.391   5.8126   12.092   12.514   36.700   6.5636   29.687   12.462   58.013   5.6570 -28.32605 13.68582 
1 1 1   31   19    3 o   31.776   6.1783   12.801   4.1060   15.153   5.8087   10.452   5.8047   34.965   8.3991   28.588   9.0632 6.377428 12.35666 
1 1 1   31   19    4 o   16.449   5.3031  -1.4647   3.8700  -2.0443   5.5157  -0.9027   5.4314   16.139   7.4179   16.759   7.5807 -0.6201191 10.60622 
1 1 1   31   19    5 o   20.922   6.0079   4.0229   3.9390   4.1500   5.5841   3.8970   5.5571   21.054   8.5227   20.789   8.4700 0.2654858 12.01572 
1 1 1   31   19    6 o   20.489   5.8636   3.0545   4.0097   6.9784   5.5682  -1.1718   5.7788   24.024   8.8288   16.955   7.7190 7.069220 11.72730 
1 1 1   31   19    7 f   33.611   5.7316   14.471   4.1186   19.700   5.6574   8.5741   6.0075   41.381   6.8357   25.840   9.2020 15.54113 11.46318 
1 1 1   31   19    8 o   22.698   6.2574   5.7818   4.0780   5.5422   5.4727   6.0810   6.1148   22.279   8.6180   23.116   9.0746 -0.8368340 12.51473 
1 1 1   31   19    9 o   18.937   5.7156   0.7724   3.9985  -3.2006   5.3409   5.8391   6.0314   15.054   7.0541   22.819   8.9952 -7.764873 11.43127 
1 1 1   31   19   10 o   49.926   4.8665   26.811   4.6241   21.989   5.5858   37.313   8.2427   43.870   6.3664   55.981   7.3620 -12.11178 9.732909 
1 1 1   31   19   11 o   24.823   6.3769   8.2986   4.1491   9.4026   5.3494   6.6313   6.5736   26.440   8.7195   23.207   9.3076 3.232750 12.75386 
1 1 1   31   19   12 o   44.344   5.1660   23.804   4.3550   23.852   5.6203   23.733   6.8896   45.624   6.1593   43.063   8.2955 2.561245 10.33206 
1 1 1   31   19   13 o   17.691   5.6131   0.6933   3.9256   0.0324   4.8296   1.9800   6.7392   16.045   7.2088   19.338   8.6059 -3.292423 11.22619 
1 1 1   31   20    0 o   16.799   7.8588   2.1835   5.8341   1.9018   6.7399   3.0253   11.651   15.078   9.7662   18.520   12.315 0.000000 0.000000 
1 1 1   31   20    1 o   20.690   6.0726   3.3893   4.1878   5.5823   5.9932   1.2970   5.8540   22.625   8.9516   18.754   8.2081 3.871517 12.14511 
1 1 1   31   20    2 o   23.012   7.0165   4.6561   5.1722   3.1634   11.702   5.0185   5.7659   24.093   10.973   21.931   8.7475 2.161888 14.03293 
1 1 1   31   20    3 o   36.256   7.3143   18.765   5.1512   17.809   11.549   19.002   5.7555   32.746   12.553   39.767   7.5107 -7.021366 14.62862 
1 1 1   31   20    4 o   22.332   6.1051   5.4914   3.9126   6.8597   5.5503   4.1398   5.5162   23.807   8.8050   20.857   8.4593 2.949234 12.21016 
1 1 1   31   20    5 o   23.620   6.1962   6.6999   3.9127   7.3347   5.5092   6.0538   5.5580   24.360   8.7984   22.881   8.7269 1.479071 12.39237 
1 1 1   31   20    6 o   15.260   5.0416  -3.1595   3.8369  -4.4063   5.4077  -1.8955   5.4450   14.524   6.8924   15.996   7.3597 -1.472027 10.08315 
1 1 1   31   20    7 o   20.894   6.0411   3.9612   3.9982   2.6428   5.3631   5.6105   5.9986   19.263   8.1255   22.526   8.9418 -3.262632 12.08220 
1 1 1   31   20    8 o   21.556   5.9947   4.9703   3.9712   7.3003   5.2310   1.8008   6.1010   24.002   8.5828   19.109   8.3715 4.892330 11.98944 
1 1 1   31   20    9 o   25.005   6.0674   6.0216   4.2109  -0.4474   5.4436   15.660   6.6445   16.637   7.5522   33.373   9.4983 -16.73597 12.13485 
1 1 1   31   20   10 o   44.375   5.8603   25.644   4.7058   27.101   5.7878   22.803   8.0828   48.870   5.9216   39.880   10.115 8.989700 11.72052 
1 1 1   31   20   11 o   20.248   6.0096   3.8890   4.0843   4.1395   5.3097   3.5260   6.3920   20.168   8.2585   20.327   8.7325 -0.1586933 12.01915 
1 1 1   31   20   12 o   28.236   6.3572   11.724   4.0954   12.696   5.2499   10.214   6.5457   30.435   8.3685   26.038   9.5721 4.397060 12.71442 
1 1 1   31   21    0 o   50.602   7.9291   32.401   6.1116   31.756   7.1172   34.211   11.926   53.190   6.8741   48.014   14.291 0.000000 0.000000 
1 1 1   31   21    1 o   26.257   6.3897   8.9190   4.0682   8.4016   5.6480   9.4770   5.8648   25.612   8.9419   26.902   9.1300 -1.290794 12.77946 
1 1 1   31   21    2 o   31.214   6.0698   12.443   4.0238   8.9240   5.5201   16.433   5.8779   26.283   8.8576   36.144   8.3013 -9.860811 12.13956 
1 1 1   31   21    3 o   20.059   6.2476   1.8574   4.8933 -11.6830   11.568   4.8083   5.4003   18.733   9.1719   21.386   8.4858 -2.652559 12.49524 
1 1 1   31   21    4 o   31.446   5.0820   10.715   3.8930   1.2398   5.1401   23.462   5.9618   17.739   7.7281   45.153   6.6017 -27.41483 10.16399 
1 1 1   31   21    5 o   16.933   5.4616  -0.9085   4.1095  -0.6695   6.1152  -1.1054   5.5494   17.413   7.9310   16.453   7.5111 0.9602814 10.92327 
1 1 1   31   21    6 o   18.550   5.7861   1.4805   4.1859   1.6198   6.0224   1.3503   5.8221   18.746   8.2625   18.354   8.1023 0.3921223 11.57218 
1 1 1   31   21    7 o   45.116   5.0353   24.384   4.4260   27.388   6.4266   21.674   6.1044   48.372   6.6428   41.860   7.5690 6.512127 10.07056 
1 1 1   31   21    8 o   19.937   5.9358   3.0092   4.1072   0.4459   5.6145   5.9600   6.0240   17.456   7.8093   22.419   8.9413 -4.962336 11.87150 
1 1 1   31   21    9 o   17.890   5.6735   0.5222   4.2291  -1.0059   5.8536   2.1908   6.1169   16.682   7.6566   19.098   8.3743 -2.416500 11.34690 
1 1 1   31   21   10 o   21.364   6.2922   1.8752   4.8085  -4.9117   6.1439   12.604   7.7247   14.824   7.1234   27.904   10.374 -13.07997 12.58433 
1 1 1   31   22    0 o   15.077   7.0392   0.9696   5.6086   4.6112   6.3831 -11.3632   11.747   16.814   10.261   13.340   9.6397 0.000000 0.000000 
1 1 1   31   22    1 o   19.879   5.7843   3.4190   3.8221   0.8823   5.3891   5.9864   5.4217   17.520   7.7569   22.237   8.5827 -4.717194 11.56857 
1 1 1   31   22    2 o   19.199   5.6640   2.5149   3.8311   5.8448   5.3461  -1.0002   5.4928   22.062   8.5211   16.337   7.4642 5.724775 11.32797 
1 1 1   31   22    3 o   31.013   5.6689   12.001   3.8633   5.9866   5.1605   19.670   5.8270   22.192   8.4252   39.834   7.5870 -17.64165 11.33782 
1 1 1   31   22    4 o   16.677   7.5877   0.0000   0.0000  ?   ?   -0.6243   5.5642  ?   ?    16.677   7.5877      ?      ? 
1 1 1   31   22    5 o   23.651   5.6234   5.5011   3.5977   0.1615   4.7041   13.026   5.5842   16.124   7.1825   31.178   8.6546 -15.05370 11.24681 
1 1 1   31   22    6 o   19.995   5.8149   3.9789   3.7441   4.5622   5.0005   3.2348   5.6483   20.427   8.1466   19.564   8.2997 0.8631268 11.62985 
1 1 1   31   22    7 o   17.279   5.4489   0.7140   3.7893  -0.4229   5.0371   2.1962   5.7513   15.938   7.2429   18.620   8.1427 -2.681351 10.89785 
1 1 1   31   22    8 f   32.836   5.8349   14.680   3.8378   13.626   5.4728   15.700   5.3833   31.290   8.5182   34.381   7.9764 -3.091005 11.66973 
1 1 1   31   23    0 o   15.379   6.9713   1.3605   5.5514   6.5609   6.3256 -16.0697   11.581   18.639   10.745   12.120   8.8846 0.000000 0.000000 
1 1 1   31   23    1 o   15.711   5.1439  -1.7577   3.8859  -0.6179   5.3770  -3.0038   5.6223   16.261   7.4145   15.160   7.1320 1.100830 10.28789 
1 1 1   31   23    2 o   33.420   6.1589   15.219   4.1470   16.664   6.1766   14.033   5.5959   34.755   8.8580   32.084   8.5596 2.670399 12.31788 
1 1 1   31   23    3 o   19.935   5.6813   3.6805   3.5788   0.8669   4.7375   7.4200   5.4616   16.480   7.2875   23.390   8.7177 -6.910826 11.36252 
1 1 1   31   23    4 o   23.703   6.4516   8.2985   4.8130  -2.7458   11.210   10.795   5.3292   19.828   9.5507   27.578   8.6762 -7.750315 12.90317 
1 1 1   32    0    0 o  214.484   7.7890   0.0000   0.0000  ?   ?   469.173   33.316  ?   ?   214.484   7.7890 0.000000 0.000000 
1 1 1   32    0    1 o   79.827   6.3406   68.712   9.8931   72.003   14.055   65.481   13.927   81.923   8.7551   77.731   9.1740 0.000000 0.000000 
1 1 1   32    0    2 o   34.956   11.491   19.928   8.8737   21.812   12.789   18.180   12.322   36.842   16.451   33.070   16.050 0.000000 0.000000 
1 1 1   32    0    3 o   24.810   9.5179   8.6273   5.3907   12.099   12.892   7.8917   5.9344   27.229   15.468   22.392   11.096 0.000000 0.000000 
1 1 1   32    0    4 o   22.828   9.4945   4.7702   6.4149   14.733   12.828   1.4476   7.4077   29.449   15.883   16.207   10.407 0.000000 0.000000 
1 1 1   32    0    5 o  114.552   4.2433  132.303   8.8652  141.896   16.364  128.318   10.547  116.839   7.0560  112.265   4.7154 0.000000 0.000000 
1 1 1   32    0    6 o   20.520   8.6489   5.6797   6.3042  -1.2463   12.316   8.1386   7.3384   18.541   12.411   22.499   12.049 0.000000 0.000000 
1 1 1   32    0    7 o  149.789   4.0672  232.796   11.380  222.852   19.638  237.823   13.964  146.635   6.7265  152.944   4.5741 0.000000 0.000000 
1 1 1   32    0    8 o   41.218   8.8382   24.684   6.1827   18.602   12.169   26.800   7.1782   32.805   15.946   49.632   7.6268 0.000000 0.000000 
1 1 1   32    0    9 o   22.358   8.4740   8.1532   5.0906   8.9214   7.8109   7.5860   6.7120   23.165   12.423   21.552   11.528 0.000000 0.000000 
1 1 1   32    0   10 o   34.212   8.3275   16.327   5.0981   16.012   7.7767   16.565   6.7512   33.007   12.575   35.417   10.921 0.000000 0.000000 
1 1 1   32    0   11 o   33.045   8.3301   15.153   4.8905   16.982   7.9997   14.061   6.1797   34.076   12.672   32.015   10.816 0.000000 0.000000 
1 1 1   32    0   12 o   19.095   7.6997   4.9128   5.4562  -6.5673   10.423   9.2458   6.4036   14.543   10.177   23.648   11.557 0.000000 0.000000 
1 1 1   32    0   13 o   32.594   7.9979   17.393   5.3594   9.3681   10.148   20.497   6.3114   23.337   13.541   41.852   8.5146 0.000000 0.000000 
1 1 1   32    0   14 o   13.689   6.8032  -5.3670   5.4161   0.5002   10.283  -7.6198   6.3716   17.220   11.480   10.158   7.3036 0.000000 0.000000 
1 1 1   32    0   15 o   22.458   7.5657   8.6212   5.2235  -4.6745   10.468   13.029   6.0276   15.014   10.437   29.902   10.956 0.000000 0.000000 
1 1 1   32    0   16 o   33.752   8.8284   16.113   4.9615   19.472   10.436   15.132   5.6396   33.287   14.860   34.217   9.5359 0.000000 0.000000 
1 1 1   32    0   17 o   63.292   9.3443   46.233   11.350   46.233   11.350  ?   ?    63.292   9.3443  ?   ?  0.000000 0.000000 
1 1 1   32    0   18 o   17.639   11.706   2.3762   10.455   2.3762   10.455  ?   ?    17.639   11.706  ?   ?  0.000000 0.000000 
1 1 1   32    0   19 o  102.303   7.2972  115.103   14.778  115.103   14.778  ?   ?   102.303   7.2972  ?   ?  0.000000 0.000000 
1 1 1   32    0   20 o   18.804   12.493   4.3931   11.952   4.3931   11.952  ?   ?    18.804   12.493  ?   ?  0.000000 0.000000 
1 1 1   32    0   21 f   13.686   9.8354  -9.2146   11.517  -9.2146   11.517  ?   ?    13.686   9.8354  ?   ?  0.000000 0.000000 
1 1 1   32    1    0 o   87.807   4.3043   79.711   7.4701   79.357   10.896   80.025   10.261   87.524   6.2900   88.091   5.8774 0.000000 0.000000 
1 1 1   32    1    1 o   52.949   3.7674   28.749   3.9686   30.134   5.9777   27.657   5.3068   54.023   5.5325   51.874   5.1151 2.148746 7.534798 
1 1 1   32    1    2 o   40.035   6.4665   18.558   4.7219   15.623   9.0351   19.661   5.5385   36.666   11.250   43.404   6.3803 -6.737591 12.93307 
1 1 1   32    1    3 o   62.869   4.6835   44.071   5.0118   35.891   9.6017   47.134   5.8757   57.773   8.3099   67.965   4.3226 -10.19221 9.366919 
1 1 1   32    1    4 o   48.176   6.0158   26.084   4.7941   24.121   9.6186   26.732   5.5299   45.484   10.734   50.868   5.4356 -5.383545 12.03158 
1 1 1   32    1    5 o   87.067   2.8493   78.233   4.8668   71.312   7.4478   83.391   6.4294   83.481   4.4608   90.654   3.5461 -7.173790 5.698577 
1 1 1   32    1    6 o   47.232   4.1087   23.192   3.8765   24.746   5.6349   21.795   5.3412   48.742   5.7804   45.723   5.8408 3.018120 8.217487 
1 1 1   32    1    7 o   31.339   5.9178   10.748   4.1758   17.629   6.0230   4.3783   5.7947   39.811   7.8437   22.866   8.8632 16.94528 11.83554 
1 1 1   32    1    8 o   34.888   5.9411   13.781   4.1582   10.134   5.7020   17.924   6.0772   29.763   8.8982   40.014   7.8745 -10.25033 11.88218 
1 1 1   32    1    9 o   54.280   3.7153   30.745   3.9862   30.823   5.2625   30.640   6.1059   54.536   4.8248   54.023   5.6512 0.5131874 7.430631 
1 1 1   32    1   10 o   39.007   4.5330   16.307   3.4401   18.978   5.0743   14.036   4.6797   42.347   5.9914   35.667   6.8042 6.679665 9.066064 
1 1 1   32    1   11 o   81.271   2.5437   67.548   4.1318   70.688   5.8664   64.456   5.8205   83.181   3.5263   79.361   3.6671 3.819725 5.087474 
1 1 1   32    1   12 o   50.763   3.8052   26.894   3.8378   31.517   5.7562   23.194   5.1494   54.705   5.2611   46.820   5.4991 7.885006 7.610477 
1 1 1   32    1   13 o   57.272   3.7403   35.058   4.1016   23.534   5.6835   47.584   5.9252   46.834   6.0676   67.710   4.3754 -20.87550 7.480664 
1 1 1   32    1   14 o   85.391   2.7979   75.494   4.7763   76.582   6.6913   74.363   6.8200   86.069   3.8872   84.713   4.0254 1.355774 5.595866 
1 1 1   32    1   15 o   82.259   2.7339   69.858   4.4893   65.057   6.1431   75.360   6.5769   79.229   3.8768   85.288   3.8557 -6.059204 5.467702 
1 1 1   32    1   16 o   38.711   5.1346   17.374   3.8559   20.079   5.3638   14.482   5.5469   42.722   6.2776   34.700   8.1271 8.022675 10.26927 
1 1 1   32    1   17 o   40.553   7.9475   22.878   6.4691   22.041   7.9605   24.504   11.101   41.107   9.8059   39.999   12.510 1.108196 15.89509 
1 1 1   32    1   18 o   27.095   7.9781   8.5301   7.5169   15.206   10.692   2.0047   10.570   31.201   12.051   22.989   10.459 8.212496 15.95628 
1 1 1   32    1   19 o   23.930   7.6643   3.3660   7.9743   0.8543   11.549   5.6548   11.024   22.945   10.619   24.914   11.054 -1.968380 15.32860 
1 1 1   32    1   20 o   22.525   7.4309   1.5024   8.2246   0.7853   11.568   2.2356   11.696   22.202   10.399   22.848   10.617 -0.6462574 14.86176 
1 1 1   32    1   21 o   26.397   11.640   0.0000   0.0000  ?   ?    10.340   11.971  ?   ?    26.397   11.640      ?      ? 
1 1 1   32    2    0 o   51.619   6.5859   30.983   5.6678   33.181   7.1092   27.150   9.3892   55.902   6.5083   47.336   11.452 0.000000 0.000000 
1 1 1   32    2    1 o   57.782   3.5518   34.421   4.0669   28.950   5.7089   40.059   5.7949   52.987   5.3871   62.577   4.6302 -9.590168 7.103504 
1 1 1   32    2    2 o   58.199   3.6163   35.097   4.1296   27.155   5.7754   43.405   5.9072   51.236   5.6360   65.161   4.5328 -13.92498 7.232622 
1 1 1   32    2    3 o   64.440   3.1171   42.138   3.9921   36.011   5.4322   49.332   5.8864   59.327   4.5782   69.553   4.2316 -10.22586 6.234236 
1 1 1   32    2    4 o   57.585   4.7138   34.756   4.8409   34.978   9.1936   34.670   5.6942   57.077   8.0537   58.094   4.9008 -1.017368 9.427645 
1 1 1   32    2    5 o   93.469   2.8450   89.736   5.1691   85.934   8.2496   92.194   6.6327   91.603   4.5029   95.335   3.4786 -3.731201 5.690059 
1 1 1   32    2    6 o  105.939   2.3686  113.415   5.0093  122.189   7.3407  105.768   6.8529  109.763   3.3439  102.116   3.3554 7.646667 4.737166 
1 1 1   32    2    7 o   88.384   2.4799   79.122   4.3748   85.626   6.4213   73.487   5.9765   91.764   3.4988   85.004   3.5154 6.760010 4.959836 
1 1 1   32    2    8 o   62.884   3.0956   40.693   3.8911   39.750   5.5511   41.604   5.4558   62.132   4.4672   63.637   4.2867 -1.504715 6.191217 
1 1 1   32    2    9 o   65.066   2.9629   43.392   3.8505   45.887   5.6221   41.187   5.2844   66.816   4.2072   63.316   4.1731 3.499939 5.925778 
1 1 1   32    2   10 o   38.695   5.2548   17.520   3.8488   21.639   5.0809   11.975   5.8953   45.369   5.5995   32.021   8.8936 13.34824 10.50959 
1 1 1   32    2   11 o   67.275   3.2241   46.909   4.3373   45.748   6.0824   48.110   6.1865   66.418   4.5789   68.132   4.5401 -1.713356 6.448153 
1 1 1   32    2   12 o   35.638   5.4529   14.611   3.7714   13.845   5.4880   15.297   5.1914   34.508   8.0848   36.767   7.3195 -2.258968 10.90588 
1 1 1   32    2   13 o   26.780   6.1302   8.2379   3.8405   10.517   5.4117   5.9256   5.4511   29.788   8.6027   23.773   8.7355 6.014854 12.26034 
1 1 1   32    2   14 o   26.158   6.4751   8.1900   4.3637   10.275   5.2698   3.6421   7.7834   29.229   8.5047   23.087   9.7661 6.141655 12.95013 
1 1 1   32    2   15 o   37.087   5.6333   16.111   4.0043   15.175   5.2175   17.454   6.2464   36.094   7.4793   38.080   8.4258 -1.985397 11.26652 
1 1 1   32    2   16 o   36.418   7.3503   16.311   4.8037   15.462   5.3207   20.054   11.171   36.262   7.5822   36.573   12.594 -0.3112030 14.70055 
1 1 1   32    2   17 o   76.059   5.1768   67.663   7.4424   70.803   9.3520   62.239   12.290   80.362   5.8187   71.757   8.5639 8.604500 10.35364 
1 1 1   32    2   18 o   42.900   7.5404   27.527   6.7942   31.930   8.5223   19.849   11.255   51.140   8.3324   34.661   12.570 16.47938 15.08076 
1 1 1   32    2   19 o   25.040   7.8626   5.5385   7.9430   8.7350   11.363   2.4843   11.107   26.681   11.555   23.399   10.666 3.282394 15.72518 
1 1 1   32    2   20 o   25.620   11.324   0.0000   0.0000  ?   ?    8.5880   11.421  ?   ?    25.620   11.324      ?      ? 
1 1 1   32    2   21 o   23.843   10.919   0.0000   0.0000  ?   ?    5.1528   11.830  ?   ?    23.843   10.919      ?      ? 
1 1 1   32    3    0 o   52.874   7.7772   29.495   6.1504   27.215   6.9532   37.696   13.186   50.879   6.9481   54.870   13.916 0.000000 0.000000 
1 1 1   32    3    1 o  140.422   2.3025  199.231   6.4622  205.835   9.3524  193.197   8.9393  142.635   3.2784  138.209   3.2340 4.426819 4.605088 
1 1 1   32    3    2 f   70.122   2.9653   50.134   4.1569   51.910   5.8879   48.369   5.8696   71.382   4.1242   68.861   4.2619 2.520439 5.930693 
1 1 1   32    3    3 o   94.787   2.4742   91.014   4.6862   96.555   6.7217   85.773   6.5368   97.613   3.4431   91.962   3.5541 5.651077 4.948347 
1 1 1   32    3    4 o   59.012   3.3550   35.738   3.9591   34.980   5.5916   36.501   5.6064   58.370   4.7898   59.654   4.6991 -1.284115 6.709997 
1 1 1   32    3    5 o  101.813   2.7004  105.252   5.3596  106.667   8.6203  104.360   6.8431  102.173   4.2185  101.453   3.3725 0.7201996 5.400868 
1 1 1   32    3    6 o   88.515   2.9017   79.013   4.9816   84.429   8.2152   75.863   6.2649   90.673   4.5301   86.357   3.6273 4.315773 5.803394 
1 1 1   32    3    7 o   48.116   4.0475   24.339   3.8536   23.342   5.8111   25.122   5.1486   47.057   6.1745   49.175   5.2349 -2.117954 8.094995 
1 1 1   32    3    8 o   57.199   3.4096   33.895   3.8869   33.575   5.7227   34.170   5.2960   56.861   5.0321   57.537   4.6022 -0.6763039 6.819290 
1 1 1   32    3    9 f   38.173   4.9003   15.937   3.6415   13.623   5.1029   18.339   5.1980   34.796   7.5449   41.550   6.2550 -6.754704 9.800589 
1 1 1   32    3   10 o   66.074   3.3781   45.870   4.3349   48.011   5.5932   42.650   6.8599   68.349   4.0916   63.798   5.3763 4.551373 6.756175 
1 1 1   32    3   11 o   42.303   5.0611   19.786   4.1599   17.208   5.8165   22.485   5.9519   38.911   7.7489   45.695   6.5126 -6.784256 10.12223 
1 1 1   32    3   12 o   79.836   2.9259   65.877   4.6704   67.272   6.5782   64.459   6.6319   80.727   4.0743   78.944   4.2004 1.783173 5.851774 
1 1 1   32    3   13 o   21.678   5.7656   4.1839   3.4675   6.7246   5.1726   2.1103   4.6729   24.589   8.5599   18.766   7.7264 5.823294 11.53126 
1 1 1   32    3   14 o   47.349   4.5221   24.109   4.2273   21.942   5.4741   27.310   6.6538   44.952   6.0887   49.746   6.6877 -4.794014 9.044221 
1 1 1   32    3   15 o   48.873   4.2159   25.716   4.0952   23.817   5.4343   28.212   6.2299   46.915   5.7917   50.831   6.1281 -3.915516 8.431887 
1 1 1   32    3   16 o   21.230   6.5494   2.5749   4.4721   3.3188   4.9173  -0.9841   10.756   19.970   8.0331   22.491   10.346 -2.521408 13.09878 
1 1 1   32    3   17 o   38.796   6.8780   19.550   4.6233   19.515   5.1254   19.702   10.711   41.963   6.1070   35.630   12.326 6.333263 13.75595 
1 1 1   32    3   18 o   29.134   7.7613   12.372   6.3723   14.619   8.0176   8.5176   10.500   31.831   10.675   26.438   11.269 5.393641 15.52253 
1 1 1   32    3   19 o   35.941   8.8942   21.593   7.9326   19.593   11.306   23.532   11.133   34.160   12.578   37.722   12.579 -3.562183 17.78850 
1 1 1   32    3   20 o   29.330   12.028   0.0000   0.0000  ?   ?    14.951   11.280  ?   ?    29.330   12.028      ?      ? 
1 1 1   32    3   21 o   21.697   10.236   0.0000   0.0000  ?   ?    0.1159   11.741  ?   ?    21.697   10.236      ?      ? 
1 1 1   32    4    0 o   33.742   8.9305   15.763   5.4108   14.750   6.6742   17.705   9.2418   32.997   11.285   34.487   13.844 0.000000 0.000000 
1 1 1   32    4    1 o   36.016   5.4354   14.289   3.7984   14.215   5.4014   14.362   5.3427   35.899   7.7436   36.133   7.6297 -0.2341461 10.87082 
1 1 1   32    4    2 o   95.742   2.4450   92.909   4.6814   93.055   6.6665   92.766   6.5754   95.808   3.4791   95.675   3.4363 0.1330566 4.890030 
1 1 1   32    4    3 o   28.797   6.2619   9.1567   3.9424   8.7958   5.3255   9.5942   5.8641   28.221   8.6324   29.372   9.0735 -1.150702 12.52388 
1 1 1   32    4    4 o   42.350   4.9342   19.569   3.9936   23.339   5.5451   15.505   5.7565   47.338   5.8569   37.362   7.9423 9.976398 9.868323 
1 1 1   32    4    5 o   43.283   4.3764   19.633   3.7708   17.244   5.2365   22.206   5.4345   40.456   6.4719   46.110   5.8929 -5.654015 8.752790 
1 1 1   32    4    6 o  105.521   2.8791  113.925   6.0693  112.788   8.7654  114.972   8.4119  104.954   4.1758  106.088   3.9646 -1.133278 5.758100 
1 1 1   32    4    7 o   45.969   4.9575   23.090   4.2473   22.132   6.9749   23.655   5.3546   44.397   8.1604   47.541   5.6315 -3.144306 9.914977 
1 1 1   32    4    8 o   76.704   2.6720   60.180   4.0928   56.182   5.7704   64.228   5.8059   74.087   3.8943   79.321   3.6597 -5.234337 5.344093 
1 1 1   32    4    9 o   31.359   5.5754   11.184   3.5093   12.824   5.0345   9.6332   4.8941   33.683   7.6464   29.035   8.1161 4.648352 11.15071 
1 1 1   32    4   10 o   60.742   3.2443   37.864   3.9093   40.901   5.9997   35.624   5.1534   62.749   4.7807   58.734   4.3870 4.014835 6.488576 
1 1 1   32    4   11 o   43.663   4.3220   20.330   3.7594   22.927   5.4704   18.006   5.1751   46.397   5.8952   40.930   6.3218 5.466103 8.643993 
1 1 1   32    4   12 o   33.395   5.6329   12.917   3.6950   13.267   5.5589   12.640   4.9456   33.620   8.3052   33.170   7.6121 0.4496803 11.26590 
1 1 1   32    4   13 o   79.188   3.0625   63.940   4.7934   57.405   6.2238   73.469   7.5152   74.411   4.1821   83.966   4.4751 -9.554482 6.125077 
1 1 1   32    4   14 o   21.104   6.1907   2.9394   4.1435   1.9434   5.1739   4.7205   6.9190   19.031   8.0019   23.177   9.4483 -4.146053 12.38145 
1 1 1   32    4   15 o   29.659   7.3094   10.790   4.7506   10.658   5.3082   11.318   10.647   29.551   8.5154   29.768   11.883 -0.2172890 14.61874 
1 1 1   32    4   16 o   21.375   6.5459   2.7768   4.6313   3.5483   5.2154  -0.1005   10.072   20.452   8.2539   22.299   10.162 -1.847004 13.09186 
1 1 1   32    4   17 o   36.708   6.5422   20.341   4.8281   22.851   5.3872   10.097   10.884   45.484   5.9221   27.931   11.668 17.55247 13.08444 
1 1 1   32    4   18 o   27.331   7.8302   8.7311   6.5252   4.4886   8.1639   16.236   10.858   22.864   9.8468   31.798   12.177 -8.934162 15.66039 
1 1 1   32    4   19 o   25.084   7.9040   5.7959   8.0428   3.0272   11.056   8.9077   11.721   23.487   10.689   26.682   11.647 -3.194260 15.80804 
1 1 1   32    4   20 o   24.287   10.769   6.6248   10.442   6.6248   10.442  ?   ?    24.287   10.769  ?   ?       ?      ? 
1 1 1   32    4   21 o   21.732   10.244   0.0000   0.0000  ?   ?    0.7801   11.715  ?   ?    21.732   10.244      ?      ? 
1 1 1   32    5    0 o   75.826   4.0908   58.731   5.9256   56.365   7.4175   62.904   9.8513   74.027   5.0579   77.626   6.4308 0.000000 0.000000 
1 1 1   32    5    1 o  137.581   2.2563  191.443   6.2066  187.439   8.6523  195.688   8.9081  136.106   3.1785  139.055   3.2031 -2.949829 4.512524 
1 1 1   32    5    2 o   62.533   3.5016   39.840   4.3309   37.669   5.6574   42.913   6.7311   60.594   4.6683   64.471   5.2203 -3.876705 7.003161 
1 1 1   32    5    3 o   76.826   2.7683   60.147   4.2495   63.443   6.0343   56.904   5.9855   78.948   3.8217   74.704   4.0061 4.244324 5.536639 
1 1 1   32    5    4 o   44.714   4.2342   20.843   3.7683   23.800   5.4846   18.200   5.1863   47.788   5.7385   41.640   6.2275 6.148056 8.468321 
1 1 1   32    5    5 o   67.347   3.0066   46.426   4.0478   48.370   5.8185   44.604   5.6348   68.719   4.2336   65.976   4.2703 2.743126 6.013214 
1 1 1   32    5    6 o   52.380   3.5296   28.402   3.6950   26.978   5.1586   29.903   5.2952   51.008   5.0567   53.751   4.9256 -2.742729 7.059149 
1 1 1   32    5    7 o   29.491   6.3604   10.296   4.2882   6.1095   6.9710   12.845   5.4390   25.423   9.7511   33.558   8.1692 -8.135309 12.72081 
1 1 1   32    5    8 o   42.771   4.2670   19.351   3.6500   19.206   5.1583   19.496   5.1654   42.603   6.0538   42.938   6.0150 -0.3347778 8.533967 
1 1 1   32    5    9 o   75.958   2.9345   59.537   4.3769   58.158   6.8219   60.501   5.7063   74.997   4.5481   76.918   3.7094 -1.920448 5.868927 
1 1 1   32    5   10 o   54.456   3.6056   30.804   3.8942   32.650   5.9658   29.434   5.1404   55.746   5.3509   53.165   4.8343 2.581055 7.211278 
1 1 1   32    5   11 o   81.754   2.7120   68.014   4.4022   74.624   6.7371   63.089   5.8155   85.111   3.9578   78.397   3.7090 6.714279 5.424093 
1 1 1   32    5   12 o   57.340   3.5799   34.530   4.1040   33.277   5.7471   35.835   5.8625   56.253   5.1082   58.426   5.0170 -2.172699 7.159894 
1 1 1   32    5   13 o   63.903   3.2367   42.727   4.1358   41.681   5.8420   43.778   5.8559   63.086   4.6302   64.720   4.5241 -1.633625 6.473444 
1 1 1   32    5   14 f   42.301   5.5905   19.476   4.2947   17.299   5.1090   24.722   7.9293   39.659   6.4412   44.943   9.1393 -5.283730 11.18099 
1 1 1   32    5   15 o   32.292   8.1400   12.573   5.2591   12.573   5.2591  ?   ?    32.292   8.1400  ?   ?       ?      ? 
1 1 1   32    5   16 o   77.430   4.3986   68.727   5.6312   71.298   6.4833   60.832   11.363   82.725   3.9186   72.136   7.8763 10.58923 8.797244 
1 1 1   32    5   17 o   25.213   8.5205   7.8905   5.1080   7.8905   5.1080  ?   ?    25.213   8.5205  ?   ?       ?      ? 
1 1 1   32    5   18 f   38.255   8.9657   24.212   7.9990   24.760   11.165   23.635   11.466   38.932   12.593   37.579   12.766 1.352787 17.93139 
1 1 1   32    5   19 o   42.867   8.7222   30.276   8.3486   39.551   11.894   21.268   11.721   51.115   11.855   34.619   12.797 16.49565 17.44439 
1 1 1   32    5   20 o   35.088   8.7642   22.138   7.8321   25.630   10.877   18.378   11.286   38.399   12.430   31.776   12.359 6.623526 17.52845 
1 1 1   32    5   21 o   28.198   11.827   0.0000   0.0000  ?   ?    15.072   11.255  ?   ?    28.198   11.827      ?      ? 
1 1 1   32    6    0 o   94.081   3.6326   90.263   6.5000   89.119   8.0813   92.360   10.939   93.564   4.3386   94.598   5.8276 0.000000 0.000000 
1 1 1   32    6    1 o   63.513   3.3536   41.416   4.2166   41.868   6.4489   41.078   5.5729   63.694   5.0624   63.331   4.3998 0.3632851 6.707191 
1 1 1   32    6    2 o   32.889   6.1798   11.906   4.0093   13.896   6.7037   10.798   5.0026   34.737   9.4146   31.040   8.0078 3.697346 12.35965 
1 1 1   32    6    3 o   59.129   3.4098   35.686   3.9993   38.670   6.1426   33.491   5.2691   61.180   5.0201   57.078   4.6157 4.101841 6.819542 
1 1 1   32    6    4 o   59.428   3.4477   36.522   4.0745   35.947   6.0630   36.995   5.5023   58.894   5.1474   59.963   4.5881 -1.068890 6.895358 
1 1 1   32    6    5 o   81.036   2.8835   67.245   4.6720   67.255   6.5297   67.234   6.6875   81.066   4.0274   81.006   4.1278 0.5953217E-01 5.767022 
1 1 1   32    6    6 o   36.841   5.1908   15.048   3.7327   13.538   5.5144   16.324   5.0712   34.503   8.1175   39.180   6.4717 -4.676460 10.38160 
1 1 1   32    6    7 o   51.459   4.3345   28.994   4.1824   24.805   6.9346   31.389   5.2435   47.867   7.2436   55.052   4.7624 -7.184608 8.668912 
1 1 1   32    6    8 o   50.431   5.6692   32.723   4.4959   19.888   8.5160   37.683   5.2938   40.409   10.459   60.454   4.3784 -20.04485 11.33832 
1 1 1   32    6    9 o   27.542   6.0749   8.3200   3.7343   11.335   5.7580   6.1313   4.9059   31.114   8.8378   23.970   8.3372 7.143921 12.14973 
1 1 1   32    6   10 o   59.947   3.5319   37.501   4.2242   41.314   6.1386   34.072   5.8219   62.894   4.8801   57.001   5.1069 5.893009 7.063710 
1 1 1   32    6   11 o   51.366   3.9852   28.021   4.0936   27.506   5.7818   28.538   5.7969   50.868   5.6830   51.864   5.5885 -0.9956360 7.970459 
1 1 1   32    6   12 o   24.119   6.0278   6.1131   3.7635   3.4017   5.3120   8.8456   5.3328   20.818   8.3596   27.419   8.6864 -6.601316 12.05555 
1 1 1   32    6   13 o   35.060   5.4421   14.381   3.7116   14.341   5.3295   14.419   5.1720   34.934   7.8238   35.186   7.5667 -0.2514114 10.88419 
1 1 1   32    6   14 o   17.979   7.7939   0.7934   5.1789   0.7934   5.1789  ?   ?    17.979   7.7939  ?   ?       ?      ? 
1 1 1   32    6   15 o   88.384   3.7897   80.996   6.6990   80.996   6.6990  ?   ?    88.384   3.7897  ?   ?       ?      ? 
1 1 1   32    6   16 o   24.700   8.5360   7.3492   5.1357   7.3492   5.1357  ?   ?    24.700   8.5360  ?   ?       ?      ? 
1 1 1   32    6   17 f   26.067   6.5327   9.1972   4.8917   12.412   5.5190  -2.5815   10.564   31.152   8.5868   20.982   9.8475 10.17012 13.06548 
1 1 1   32    6   18 o   21.792   7.1510  -0.7998   7.5884   1.7022   10.621  -3.4083   10.845   22.777   10.395   20.806   9.8224 1.970997 14.30194 
1 1 1   32    6   19 f   28.804   8.4595   13.762   8.0471   13.071   11.804   14.362   10.999   28.313   12.004   29.295   11.923 -0.9819279 16.91903 
1 1 1   32    6   20 o   24.535   10.875   0.0000   0.0000  ?   ?    7.0021   10.634  ?   ?    24.535   10.875      ?      ? 
1 1 1   32    7    0 o   31.859   7.8126   17.331   5.6066   20.958   6.2860   3.2190   12.399   43.028   8.1246   20.690   13.347 0.000000 0.000000 
1 1 1   32    7    1 o   32.336   5.8521   11.879   3.8289   10.024   5.4681   13.664   5.3632   29.750   8.6655   34.923   7.8675 -5.173098 11.70419 
1 1 1   32    7    2 o   67.325   3.0534   46.421   4.1023   47.570   6.0341   45.433   5.5939   68.052   4.4334   66.597   4.1998 1.455650 6.106859 
1 1 1   32    7    3 o   71.520   2.9531   52.496   4.2111   51.318   6.1586   53.531   5.7712   70.689   4.3561   72.351   3.9883 -1.662117 5.906141 
1 1 1   32    7    4 o  108.302   2.4072  119.667   5.1962  112.934   7.5200  125.819   7.1884  105.287   3.5712  111.318   3.2287 -6.031532 4.814366 
1 1 1   32    7    5 o   71.351   3.2129   52.602   4.4298   52.139   7.2368   52.879   5.6020   70.811   5.1100   71.890   3.8962 -1.079758 6.425887 
1 1 1   32    7    6 o   57.852   3.4175   35.112   3.8974   31.355   5.8099   38.187   5.2553   54.796   5.3014   60.909   4.3141 -6.113167 6.834907 
1 1 1   32    7    7 o   28.594   6.0851   9.5596   3.8173   7.3931   6.1038   10.951   4.8920   26.190   9.2806   30.998   7.8729 -4.807997 12.17019 
1 1 1   32    7    8 o   48.318   6.5054   26.292   4.6853   28.072   11.216   25.916   5.1567   46.837   11.936   49.799   5.1775 -2.962296 13.01088 
1 1 1   32    7    9 o   24.424   6.2823   6.2651   4.0201   4.5625   6.1682   7.5224   5.3006   22.981   9.0847   25.868   8.6797 -2.886627 12.56460 
1 1 1   32    7   10 o   66.268   3.2541   45.721   4.3082   45.580   6.2304   45.850   5.9639   66.107   4.7123   66.430   4.4889 -0.3223724 6.508152 
1 1 1   32    7   11 o   54.605   4.1757   32.138   4.4936   33.841   5.9883   29.942   6.7984   56.625   5.2877   52.585   6.4642 4.040249 8.351425 
1 1 1   32    7   12 o   47.592   4.0782   24.293   3.8692   26.846   5.5492   21.878   5.3978   50.154   5.5322   45.030   5.9935 5.123486 8.156418 
1 1 1   32    7   13 o   45.935   4.3207   22.814   3.9099   18.040   5.3131   28.454   5.7745   40.434   6.5700   51.436   5.6133 -11.00222 8.641446 
1 1 1   32    7   14 o   21.733   6.2130   4.1726   4.1155   5.2720   4.9542   1.7248   7.3925   22.306   8.3050   21.160   9.2429 1.145636 12.42594 
1 1 1   32    7   15 o   34.327   5.9435   18.396   4.8050   23.165   5.3763  -0.5315   10.711   46.086   5.8329   22.567   10.358 23.51892 11.88707 
1 1 1   32    7   16 o   24.144   8.8890   6.9385   5.6466   6.9385   5.6466  ?   ?    24.144   8.8890  ?   ?       ?      ? 
1 1 1   32    7   17 o   30.655   9.2659   12.508   6.1602   12.508   6.1602  ?   ?    30.655   9.2659  ?   ?       ?      ? 
1 1 1   32    7   18 o   27.202   7.5416   10.152   5.8677   10.967   6.8806   7.9805   11.235   28.267   9.8695   26.138   11.406 2.129650 15.08328 
1 1 1   32    7   19 o   29.178   8.3807   14.436   7.7252   17.368   10.960   11.542   10.890   31.172   12.167   27.184   11.528 3.987906 16.76132 
1 1 1   32    7   20 o   29.671   8.4071   15.519   7.7682   10.992   10.973   20.066   10.999   26.510   11.416   32.832   12.344 -6.322058 16.81426 
1 1 1   32    8    0 o   26.237   9.1541   11.108   5.3916   11.450   6.0581   9.8029   11.824   27.842   11.215   24.631   14.472 0.000000 0.000000 
1 1 1   32    8    1 o   42.719   4.3263   18.773   3.6488   15.628   4.7597   23.257   5.6825   38.462   6.1875   46.976   6.0483 -8.514118 8.652571 
1 1 1   32    8    2 o   26.716   6.0674   7.9921   3.7016   8.9040   4.9057   6.7866   5.6407   28.068   8.2181   25.364   8.9283 2.703772 12.13472 
1 1 1   32    8    3 o   29.605   5.7833   9.9257   3.5637   8.3238   4.9341   11.673   5.1526   27.184   8.3079   32.026   8.0477 -4.842834 11.56662 
1 1 1   32    8    4 o   60.385   3.1439   37.562   3.7954   36.796   5.2757   38.384   5.4641   59.761   4.4140   61.010   4.4781 -1.249657 6.287827 
1 1 1   32    8    5 o   83.306   2.6964   70.759   4.4721   73.491   6.6993   68.563   6.0064   84.680   3.9556   81.933   3.6655 2.747749 5.392814 
1 1 1   32    8    6 o   16.486   5.2021  -1.3431   3.5402  -3.1569   5.1833   0.2429   4.8469   15.511   7.1539   17.462   7.5544 -1.950991 10.40418 
1 1 1   32    8    7 o   55.534   4.0859   30.953   4.4215   24.036   5.6019   42.381   7.2007   47.663   5.8766   63.405   5.6783 -15.74227 8.171733 
1 1 1   32    8    8 o   63.244   3.4876   36.069   4.0978   26.082   4.8463   61.119   7.6754   50.025   4.8439   76.464   5.0190 -26.43944 6.975222 
1 1 1   32    8    9 o   32.946   8.1911   0.0000   0.0000  ?   ?    12.681   5.3811  ?   ?    32.946   8.1911      ?      ? 
1 1 1   32    8   10 o   42.381   5.3190   20.983   4.2401   15.790   6.4293   24.980   5.6406   36.369   8.8995   48.392   5.8280 -12.02379 10.63793 
1 1 1   32    8   11 o   27.490   6.1260   8.0360   4.0471   14.047   6.1512   3.4483   5.3741   34.092   8.9193   20.888   8.3997 13.20455 12.25194 
1 1 1   32    8   12 o   43.167   4.8020   20.958   3.8557   13.255   5.2655   29.863   5.6615   33.432   7.9753   52.901   5.3510 -19.46960 9.604078 
1 1 1   32    8   13 o   21.062   6.0705   3.4969   4.1121   5.3271   5.0526  -0.0937   7.0768   22.461   8.3822   19.664   8.7830 2.797186 12.14092 
1 1 1   32    8   14 o   25.774   6.4594   7.1731   4.0508   5.0212   5.0125   11.224   6.8773   21.981   8.3156   29.567   9.8866 -7.586227 12.91879 
1 1 1   32    8   15 o   60.121   6.0550   46.600   6.1375   52.749   7.5201   34.333   10.621   69.839   5.3838   50.402   10.847 19.43720 12.11000 
1 1 1   32    8   16 o   23.898   6.6758   6.5330   5.0002   9.1701   5.7899  -1.2054   9.9181   26.688   9.0714   21.108   9.7966 5.579779 13.35154 
1 1 1   32    8   17 o   45.117   6.6781   23.297   6.0260   23.297   6.0260  ?   ?    45.117   6.6781  ?   ?       ?      ? 
1 1 1   32    8   18 o   24.007   8.8714   7.2678   5.6319   7.2678   5.6319  ?   ?    24.007   8.8714  ?   ?       ?      ? 
1 1 1   32    8   19 o   33.502   8.7447   20.336   7.9536   16.050   11.408   24.389   11.095   30.045   12.174   36.959   12.557 -6.914562 17.48948 
1 1 1   32    8   20 o   26.541   7.9708   11.395   7.4777   6.8167   10.142   16.850   11.069   23.546   10.516   29.536   11.981 -5.989347 15.94163 
1 1 1   32    9    0 o   52.136   5.1796   27.714   5.1147   23.555   6.3675   35.276   8.5866   46.497   7.2533   57.776   7.3962 0.000000 0.000000 
1 1 1   32    9    1 o   29.728   5.8301   9.6560   3.6967   6.2508   4.9044   14.135   5.6251   24.245   8.3452   35.212   8.1436 -10.96632 11.66018 
1 1 1   32    9    2 o   49.906   4.0917   26.184   4.0627   29.849   5.8682   22.811   5.6302   53.378   5.4968   46.435   6.0625 6.943489 8.183453 
1 1 1   32    9    3 o   46.147   4.2848   22.512   3.9466   24.507   5.6803   20.651   5.4875   48.189   5.8938   44.105   6.2210 4.084190 8.569569 
1 1 1   32    9    4 o  112.061   2.8934  127.658   6.2482  124.154   7.8065  133.905   10.423  110.315   3.5383  113.807   4.5790 -3.492241 5.786781 
1 1 1   32    9    5 o   42.244   4.7922   19.443   3.9516   20.581   5.5230   18.249   5.6561   43.961   6.2817   40.528   7.2390 3.433434 9.584473 
1 1 1   32    9    6 o   57.566   3.6055   34.622   4.1137   28.958   5.7113   40.728   5.9302   52.501   5.4392   62.630   4.7343 -10.12828 7.211021 
1 1 1   32    9    7 o   92.985   2.6540   88.722   4.9329   86.335   7.0214   91.049   6.9319   91.702   3.8284   94.267   3.6767 -2.565437 5.307999 
1 1 1   32    9    8 o   29.468   5.7957   9.9552   3.8165   5.1224   5.3446   14.984   5.4517   22.826   8.6007   36.111   7.7711 -13.28465 11.59146 
1 1 1   32    9    9 o   41.202   6.1712   20.463   4.5970   18.054   8.4623   21.472   5.4754   37.679   10.718   44.725   6.1211 -7.045898 12.34249 
1 1 1   32    9   10 o   22.986   5.9508   5.4272   3.6158   4.0114   5.0909   6.8684   5.1363   21.236   8.2918   24.737   8.5377 -3.501135 11.90151 
1 1 1   32    9   11 o   24.354   6.2055   6.2380   3.9234   9.2045   5.9145   3.9070   5.2430   27.606   9.1685   21.102   8.3650 6.504349 12.41107 
1 1 1   32    9   12 o   49.908   5.2318   28.199   5.2187   27.887   7.2387   28.536   7.5307   49.713   7.2805   50.102   7.5153 -0.3890610 10.46354 
1 1 1   32    9   13 o   30.950   6.6367   11.387   4.2613   9.6559   5.1952   14.945   7.4494   28.144   8.5097   33.757   10.187 -5.612831 13.27338 
1 1 1   32    9   14 o   24.688   6.6825   6.8062   4.4680   6.3912   5.5640   7.5597   7.4970   23.752   8.8097   25.624   10.051 -1.872093 13.36506 
1 1 1   32    9   15 o   20.528   6.4149   1.9944   4.7664   2.9928   5.4448  -1.2802   9.8605   19.882   8.2754   21.173   9.8041 -1.290648 12.82977 
1 1 1   32    9   16 o   26.990   7.3129   9.2607   5.0185   8.8923   5.7061   10.519   10.545   26.265   9.0052   27.714   11.525 -1.449553 14.62575 
1 1 1   32    9   17 o   29.494   7.4123   12.184   5.1775   12.328   5.8723   11.683   10.973   30.595   9.0020   28.392   11.778 2.202993 14.82454 
1 1 1   32    9   18 o   32.349   8.6691   13.969   5.7239   13.969   5.7239  ?   ?    32.349   8.6691  ?   ?       ?      ? 
1 1 1   32    9   19 o   21.321   9.9852   0.3085   10.647   0.3085   10.647  ?   ?    21.321   9.9852  ?   ?       ?      ? 
1 1 1   32   10    0 o   19.680   8.9011   3.6510   7.3521   3.9525   9.0612   3.0701   12.578   18.933   11.865   20.426   13.271 0.000000 0.000000 
1 1 1   32   10    1 o   25.711   6.5590   7.0892   4.3179   8.4326   5.2325   4.2220   7.6444   27.257   8.6012   24.166   9.9046 3.090498 13.11802 
1 1 1   32   10    2 o   44.464   4.9632   22.092   4.1760   26.408   5.7304   17.205   6.0981   50.062   5.7233   38.865   8.1104 11.19693 9.926436 
1 1 1   32   10    3 o   56.359   3.9105   33.367   4.3748   33.297   5.8451   33.456   6.5966   56.460   5.1763   56.257   5.8629 0.2032166 7.820994 
1 1 1   32   10    4 o   51.123   4.1713   27.217   4.2286   23.531   5.5834   32.175   6.4755   47.120   5.9247   55.126   5.8734 -8.006172 8.342541 
1 1 1   32   10    5 o   76.535   2.9327   60.263   4.4849   63.868   6.4871   56.962   6.2073   78.739   4.1194   74.330   4.1754 4.408531 5.865448 
1 1 1   32   10    6 o   67.156   3.2427   46.868   4.3454   42.869   6.0785   51.047   6.2143   64.141   4.7384   70.171   4.4279 -6.030403 6.485312 
1 1 1   32   10    7 o   47.046   4.2238   23.654   3.9733   24.133   5.6967   23.200   5.5445   47.498   5.9968   46.595   5.9497 0.9033775 8.447542 
1 1 1   32   10    8 o   56.886   3.7375   33.682   4.2067   37.229   6.5484   31.189   5.4890   59.265   5.5247   54.507   5.0352 4.758163 7.474984 
1 1 1   32   10    9 o   26.534   7.3592   3.2505   4.6580   17.144   11.133   0.3023   5.1284   35.362   12.534   17.705   7.7164 17.65686 14.71844 
1 1 1   32   10   10 o   31.517   6.1176   13.504   4.3642   4.8712   8.0822   17.057   5.1851   24.227   10.083   38.806   6.9305 -14.57851 12.23525 
1 1 1   32   10   11 o   25.636   5.8901   7.3755   3.7169   3.4566   5.2002   11.469   5.3147   20.508   8.2563   30.764   8.4028 -10.25591 11.78024 
1 1 1   32   10   12 f   53.435   7.0855   0.0000   0.0000  ?   ?    32.117   7.5723  ?   ?    53.435   7.0855      ?      ? 
1 1 1   32   10   13 o   55.526   4.7505   34.605   5.2435   36.072   7.1620   32.910   7.6979   57.185   6.2621   53.867   7.1454 3.318733 9.501044 
1 1 1   32   10   14 o   21.757   6.4580   3.6685   4.7119   2.4837   6.2399   5.2405   7.1873   20.268   8.6648   23.245   9.5784 -2.977757 12.91607 
1 1 1   32   10   15 o   35.993   6.4723   19.074   5.0673   22.824   6.0231   9.9884   9.3745   44.664   6.7427   27.323   11.050 17.34098 12.94461 
1 1 1   32   10   16 o   27.447   7.3658   8.6984   4.8902   6.6887   5.5939   15.213   10.072   23.616   8.8185   31.278   11.801 -7.661476 14.73163 
1 1 1   32   10   17 o   21.505   6.6405   3.6448   4.8474   3.8697   5.5104   2.8750   10.193   20.355   8.3871   22.655   10.298 -2.300613 13.28090 
1 1 1   32   10   18 o   22.014   6.6925   4.7696   4.8631   5.2805   5.4843   2.8897   10.519   21.535   8.5495   22.493   10.299 -0.9585781 13.38501 
1 1 1   32   10   19 o   25.792   11.154   10.577   10.558   10.577   10.558  ?   ?    25.792   11.154  ?   ?       ?      ? 
1 1 1   32   11    0 o   67.252   5.7270   47.874   5.9870   47.012   6.7282   51.151   13.122   67.277   5.0571   67.227   10.277 0.000000 0.000000 
1 1 1   32   11    1 o   63.305   3.3202   41.643   4.2004   42.214   5.8539   41.038   6.0306   63.806   4.5872   62.804   4.8011 1.001682 6.640306 
1 1 1   32   11    2 o   86.008   2.7712   75.958   4.7649   79.053   6.8147   72.997   6.6651   87.743   3.8834   84.274   3.9544 3.468788 5.542376 
1 1 1   32   11    3 o   89.326   2.9239   82.711   5.1928   88.465   7.1507   76.291   7.5534   92.808   3.8524   85.843   4.3996 6.965790 5.847842 
1 1 1   32   11    4 o   56.788   4.7177   36.579   5.0131   28.507   8.0216   41.753   6.4216   50.478   7.9456   63.098   5.0886 -12.61966 9.435432 
1 1 1   32   11    5 o   42.672   4.9982   20.185   4.1232   20.033   6.2526   20.302   5.4846   41.926   7.7482   43.418   6.3161 -1.491753 9.996352 
1 1 1   32   11    6 o   27.781   6.2023   8.9844   3.8359   9.7755   5.7204   8.3380   5.1708   28.737   8.9787   26.825   8.5591 1.912216 12.40469 
1 1 1   32   11    7 o   38.301   5.2643   16.586   3.9426   14.667   5.6340   18.428   5.5191   35.473   8.1137   41.128   6.7096 -5.654770 10.52859 
1 1 1   32   11    8 o   68.702   3.1066   49.165   4.2621   48.296   6.1637   49.961   5.8999   68.034   4.5298   69.369   4.2526 -1.334198 6.213194 
1 1 1   32   11    9 o   39.959   4.7884   17.836   3.7374   16.501   5.2531   19.204   5.3185   37.993   7.1751   41.924   6.3430 -3.931461 9.576870 
1 1 1   32   11   10 o   61.207   4.2613   41.295   4.8090   38.999   8.4487   42.396   5.8489   58.904   7.1715   63.509   4.6048 -4.604763 8.522621 
1 1 1   32   11   11 o   25.481   6.5294   6.3705   4.3776   2.6935   5.5753   12.281   7.0687   20.100   8.3706   30.861   10.023 -10.76137 13.05883 
1 1 1   32   11   12 o   23.694   6.4557   6.0529   4.3023   6.5879   5.5005   5.2097   6.9052   24.045   8.7809   23.344   9.4658 0.7014084 12.91149 
1 1 1   32   11   13 o   18.125   5.6998  -0.2743   4.2986   2.3752   5.4235  -4.7512   7.0498   19.409   8.1783   16.841   7.9415 2.567499 11.39962 
1 1 1   32   11   14 o   25.958   6.7230   8.4729   4.8238   11.657   6.4266   4.3636   7.3004   29.540   9.5538   22.377   9.4616 7.162792 13.44603 
1 1 1   32   11   15 o   32.883   7.0425   14.938   5.0164   14.740   6.8167   15.172   7.4087   32.904   9.7044   32.861   10.208 0.4285049E-01 14.08495 
1 1 1   32   11   16 o   24.934   6.9222   7.8102   4.9043   8.5765   5.7175   5.6765   9.5408   25.724   8.9952   24.145   10.524 1.578333 13.84439 
1 1 1   32   11   17 o   20.012   6.4015   1.7057   4.8867   1.7118   5.5996   1.6863   10.008   18.378   8.0358   21.646   9.9670 -3.267754 12.80296 
1 1 1   32   11   18 f   19.708   6.1849   2.2122   4.8203   4.4580   5.4638  -5.6727   10.238   20.581   8.3942   18.834   9.0855 1.747610 12.36970 
1 1 1   32   12    0 o   32.828   9.2742   15.644   5.1518   15.200   5.6483   17.841   12.565   34.738   9.4228   30.918   15.977 0.000000 0.000000 
1 1 1   32   12    1 o   39.971   5.2042   17.999   4.0367   16.569   5.9680   19.205   5.4805   37.802   8.1271   42.140   6.5028 -4.337784 10.40847 
1 1 1   32   12    2 o   27.861   6.1765   9.1187   3.9247   6.7964   5.7900   11.093   5.3381   25.029   9.0218   30.693   8.4381 -5.663910 12.35297 
1 1 1   32   12    3 f   77.113   3.0306   60.797   4.6316   55.993   6.0745   67.467   7.1584   73.619   4.1256   80.606   4.4403 -6.987167 6.061126 
1 1 1   32   12    4 o   25.616   6.1821   6.6063   3.9203   3.3562   5.1111   11.251   6.1101   20.631   8.2337   30.602   9.2238 -9.970253 12.36413 
1 1 1   32   12    5 o   56.111   3.8182   33.320   4.2517   33.444   5.6861   33.163   6.4032   56.427   5.0384   55.794   5.7383 0.6335335 7.636316 
1 1 1   32   12    6 o   72.236   3.0663   54.229   4.4240   50.869   6.2309   57.646   6.2825   69.903   4.4568   74.570   4.2125 -4.667427 6.132567 
1 1 1   32   12    7 o   46.909   4.2638   23.768   3.9964   23.906   5.7824   23.642   5.5296   46.965   6.1561   46.852   5.9011 0.1129799 8.527596 
1 1 1   32   12    8 o   34.826   6.5019   15.710   4.5450   12.482   8.0815   17.204   5.4967   31.013   10.709   38.639   7.3770 -7.626780 13.00375 
1 1 1   32   12    9 o   43.203   7.0401   28.354   6.2632   12.086   12.003   34.441   7.3420   30.573   12.451   55.833   6.5750 -25.26044 14.08016 
1 1 1   32   12   10 o   38.090   8.0532   18.854   6.0888   23.462   11.811   17.186   7.1059   39.387   12.956   36.793   9.5682 2.593620 16.10641 
1 1 1   32   12   11 o   26.749   5.8199   8.1382   4.4429   15.288   5.6859  -3.0715   7.1196   35.601   8.1565   17.898   8.3041 17.70369 11.63984 
1 1 1   32   12   12 o   30.620   6.6310   12.157   4.3912   12.352   5.5447   11.828   7.1921   31.425   8.5824   29.815   10.110 1.609829 13.26192 
1 1 1   32   12   13 o   38.719   5.9724   19.525   4.5219   22.894   5.8227   14.406   7.1777   45.037   6.4644   32.401   10.044 12.63541 11.94478 
1 1 1   32   12   14 o   43.246   5.5176   21.040   4.5387   14.940   5.6913   31.697   7.5224   34.412   8.3437   52.080   7.2220 -17.66804 11.03513 
1 1 1   32   12   15 o   18.885   5.9988  -0.0198   4.7298  -2.1102   6.3908   2.5120   7.0332   17.099   7.9082   20.671   9.0224 -3.572102 11.99764 
1 1 1   32   12   16 o   33.861   7.6230   16.883   5.5353   15.353   6.6632   20.290   9.9436   33.050   9.5460   34.672   11.888 -1.622562 15.24607 
1 1 1   32   12   17 o   34.722   7.2403   17.607   5.0569   17.273   5.8159   18.640   10.238   36.702   8.1382   32.743   11.977 3.959465 14.48060 
1 1 1   32   12   18 o   51.477   6.3993   34.625   5.3974   33.247   6.1866   39.014   11.043   53.762   5.7536   49.191   11.432 4.571156 12.79868 
1 1 1   32   13    0 o   30.433   9.6526   13.353   5.2474   12.205   5.7807   18.730   12.508   29.161   10.746   31.705   16.038 0.000000 0.000000 
1 1 1   32   13    1 o   43.897   4.5238   21.047   3.8341   17.348   5.3288   25.018   5.5209   39.315   7.0311   48.479   5.6941 -9.164047 9.047563 
1 1 1   32   13    2 o   24.547   6.2268   6.5778   3.8792   7.0583   5.0805   5.9060   6.0074   25.025   8.4975   24.068   9.1041 0.9564037 12.45360 
1 1 1   32   13    3 o   64.428   3.4157   42.852   4.3676   38.127   5.7639   49.222   6.6930   60.353   4.7752   68.503   4.8852 -8.150478 6.831412 
1 1 1   32   13    4 o   61.724   3.3710   39.992   4.1536   42.312   5.8417   37.620   5.9072   63.641   4.5896   59.807   4.9386 3.834194 6.741914 
1 1 1   32   13    5 o   49.101   4.3136   26.315   4.1824   27.967   5.6260   24.275   6.2530   51.192   5.4951   47.010   6.6508 4.182079 8.627206 
1 1 1   32   13    6 o   38.360   5.0805   16.722   3.8093   15.744   5.4718   17.642   5.3062   36.719   7.6977   40.001   6.6326 -3.282173 10.16100 
1 1 1   32   13    7 o   25.051   6.0540   7.2536   3.6728   8.6637   5.2665   5.9183   5.1248   26.849   8.6451   23.254   8.4773 3.595108 12.10793 
1 1 1   32   13    8 o   26.909   6.3417   8.7082   4.4003   12.619   5.7734   3.2875   6.7971   32.019   8.7634   21.799   9.1690 10.22006 12.68340 
1 1 1   32   13    9 o   20.683   6.1443   2.3788   4.4759   5.2539   5.9660  -1.3232   6.7698   22.871   8.9668   18.495   8.4026 4.376362 12.28853 
1 1 1   32   13   10 o   24.462   6.8268   5.6331   5.7453  -8.8757   11.165   10.859   6.7005   19.836   9.5491   29.089   9.7588 -9.252419 13.65354 
1 1 1   32   13   11 o   22.535   6.5772   2.3259   5.8827 -15.4366   10.839   9.7428   7.0040   17.534   8.6355   27.536   9.9230 -10.00174 13.15436 
1 1 1   32   13   12 o   25.368   6.7007   7.3206   4.6107   4.3306   5.9877   11.676   7.2268   21.499   8.7810   29.237   10.124 -7.738834 13.40133 
1 1 1   32   13   13 o   43.480   6.9232   29.623   6.1836   14.740   11.152   36.230   7.4304   30.593   12.177   56.367   6.5911 -25.77413 13.84644 
1 1 1   32   13   14 o   25.489   7.5383   6.9560   5.9744   11.587   10.884   4.9587   7.1476   28.374   11.748   22.603   9.4494 5.770405 15.07669 
1 1 1   32   13   15 o   22.131   6.4084   4.9185   4.3966   3.1769   5.5562   7.8354   7.1905   19.667   8.2819   24.595   9.7815 -4.927984 12.81671 
1 1 1   32   13   16 o   26.769   5.9763   10.711   4.4581   14.496   5.0648  -2.3091   9.3937   34.009   7.6343   19.530   9.1969 14.47897 11.95263 
1 1 1   32   13   17 o   47.931   6.6668   29.911   5.7774   26.806   6.8678   37.428   10.685   46.642   7.3622   49.219   11.117 -2.576283 13.33359 
1 1 1   32   14    0 o   28.348   8.5160   13.988   5.3106   15.433   5.8742   7.5265   12.425   34.497   9.8357   22.198   13.905 0.000000 0.000000 
1 1 1   32   14    1 o   33.252   5.6622   13.109   3.7398   14.846   5.2805   11.361   5.2973   35.735   7.6145   30.770   8.3823 4.964882 11.32444 
1 1 1   32   14    2 o   21.940   5.8563   4.1996   3.7270   0.7917   5.2035   7.7897   5.3407   18.095   7.8279   25.785   8.7125 -7.689909 11.71251 
1 1 1   32   14    3 o   27.944   6.0779   9.4136   3.7737   10.955   5.2697   7.7912   5.4065   30.131   8.4215   25.756   8.7659 4.375126 12.15581 
1 1 1   32   14    4 o   19.204   5.6614   2.1233   3.6427   3.2672   5.1225   0.9530   5.1810   20.257   8.1781   18.152   7.8311 2.105421 11.32286 
1 1 1   32   14    5 o   37.338   5.2638   14.682   3.7969   24.227   6.3474   9.3632   4.7381   46.686   6.7980   27.990   8.0385 18.69579 10.52763 
1 1 1   32   14    6 o   38.632   6.5024   17.493   4.8146   14.270   5.9862   23.398   8.1020   34.100   8.7378   43.164   9.6322 -9.063896 13.00488 
1 1 1   32   14    7 o   35.086   6.7138   14.496   4.5952   11.996   5.5710   19.817   8.1276   31.248   8.6332   38.925   10.284 -7.676394 13.42768 
1 1 1   32   14    8 o   51.478   5.0788   29.722   4.9361   29.136   6.0638   30.873   8.4984   51.741   5.8597   51.214   8.2970 0.5275574 10.15760 
1 1 1   32   14    9 o   55.975   4.2563   34.350   4.6788   34.127   6.0793   34.673   7.3279   56.237   5.4051   55.713   6.5765 0.5239944 8.512649 
1 1 1   32   14   10 o   35.207   6.1248   14.504   4.4492   8.3737   5.6931   24.123   7.1315   25.941   8.9851   44.473   8.3259 -18.53262 12.24963 
1 1 1   32   14   11 o   41.920   7.2110   24.920   5.9326   20.898   10.705   26.703   7.1274   36.156   12.335   47.685   7.4734 -11.52949 14.42204 
1 1 1   32   14   12 o   39.981   5.8680   20.308   4.5285   22.620   5.9048   17.007   7.0564   44.498   6.6350   35.464   9.6803 9.033081 11.73592 
1 1 1   32   14   13 o   24.205   6.6257   6.3940   4.5542   3.7432   5.8569   10.448   7.2430   20.729   8.6025   27.680   10.079 -6.951439 13.25132 
1 1 1   32   14   14 o   19.302   6.0082   1.8270   4.4254   1.7278   5.6852   1.9796   7.0495   18.599   8.1151   20.004   8.8623 -1.404755 12.01641 
1 1 1   32   14   15 o   19.733   5.9662   2.8641   4.3116   5.0263   5.4238  -0.8483   7.1069   21.243   8.4806   18.222   8.3941 3.020641 11.93231 
1 1 1   32   14   16 o   27.812   7.4734   10.147   4.9265   7.9839   5.5500   18.186   10.698   24.303   8.8257   31.320   12.063 -7.017357 14.94679 
1 1 1   32   15    0 o   19.852   8.8080   4.6493   6.0600   3.1979   6.9318   9.3553   12.482   16.553   10.375   23.150   14.236 0.000000 0.000000 
1 1 1   32   15    1 o   35.341   6.4019   15.521   4.5720   13.645   6.4947   17.364   6.4373   32.903   9.3990   37.779   8.6946 -4.875992 12.80381 
1 1 1   32   15    2 o   32.434   6.3806   13.111   4.3677   10.395   6.2099   15.770   6.1444   28.895   9.3947   35.974   8.6364 -7.079329 12.76124 
1 1 1   32   15    3 f   50.256   4.5812   27.859   4.6013   27.829   6.3890   27.892   6.6322   50.322   6.3481   50.191   6.6070 0.1311188 9.162453 
1 1 1   32   15    4 o   20.740   6.0526   2.6095   4.2815   5.8573   5.8395  -1.1662   6.2962   23.466   8.9466   18.014   8.1544 5.452044 12.10515 
1 1 1   32   15    5 o   28.735   6.4957   10.335   4.3040   12.221   5.8839   8.1634   6.3123   31.320   8.9459   26.150   9.4205 5.169733 12.99136 
1 1 1   32   15    6 o   31.742   6.9990   12.834   4.7662   12.180   5.8745   14.094   8.1531   31.197   8.9478   32.288   10.765 -1.090603 13.99796 
1 1 1   32   15    7 o   27.754   6.5356   9.5747   4.2009   9.0109   5.4812   10.377   6.5398   27.009   8.8263   28.500   9.6411 -1.490356 13.07112 
1 1 1   32   15    8 o   30.964   6.5588   12.222   4.3550   10.853   5.7806   14.020   6.6228   29.184   9.0074   32.744   9.5363 -3.559952 13.11770 
1 1 1   32   15    9 o   46.279   5.1303   25.414   4.4683   27.660   5.8588   22.291   6.9084   50.068   5.8508   42.491   8.4289 7.577633 10.26052 
1 1 1   32   15   10 o   42.738   5.6715   22.427   4.6295   23.609   6.0422   20.746   7.2042   45.505   6.6391   39.972   9.1970 5.532963 11.34297 
1 1 1   32   15   11 o   30.500   7.7415   13.837   6.0252   11.466   11.037   14.844   7.1914   28.334   11.787   32.666   10.039 -4.331999 15.48297 
1 1 1   32   15   12 o   30.261   7.2146   12.642   4.9793   12.224   5.9993   13.569   8.9269   30.338   9.1389   30.184   11.166 0.1535892 14.42916 
1 1 1   32   15   13 o   20.457   6.4154   0.3846   4.6328  -2.6682   5.4002   8.8949   9.0164   15.262   7.1393   25.651   10.661 -10.38852 12.83081 
1 1 1   32   15   14 o   24.768   6.6038   7.4951   4.3179   5.2908   5.3527   11.602   7.3060   21.485   8.4725   28.052   10.132 -6.567198 13.20767 
1 1 1   32   15   15 o   31.567   6.6601   13.687   4.4596   11.018   5.6928   17.926   7.1748   28.072   8.9832   35.063   9.8352 -6.991287 13.32024 
1 1 1   32   16    0 o   30.594   9.5976   16.478   6.3113   17.297   7.3282   14.126   12.418   34.689   11.807   26.499   15.135 0.000000 0.000000 
1 1 1   32   16    1 o   23.698   6.2653   5.4699   4.2923   1.1503   6.0395   9.8783   6.1013   19.262   8.3844   28.133   9.3122 -8.870480 12.53055 
1 1 1   32   16    2 o   26.748   6.5691   8.7238   4.3265   10.018   6.1030   7.4163   6.1344   28.285   9.3135   25.210   9.2665 3.075674 13.13812 
1 1 1   32   16    3 o   32.818   6.3185   13.492   4.2592   13.788   5.9831   13.188   6.0646   33.254   8.8413   32.382   9.0291 0.8727074 12.63698 
1 1 1   32   16    4 o   31.186   6.2084   11.895   4.3086   6.7503   5.9158   17.707   6.2876   24.311   9.0705   38.062   8.4796 -13.75174 12.41683 
1 1 1   32   16    5 o   29.706   6.1373   11.003   4.2986   16.578   5.9717   5.0072   6.1927   36.847   8.3024   22.565   9.0407 14.28172 12.27451 
1 1 1   32   16    6 o   16.229   5.1995  -2.0783   3.8000  -6.0128   5.5076   1.4963   5.2497   14.045   6.7478   18.414   7.9124 -4.369587 10.39902 
1 1 1   32   16    7 o   31.859   6.9028   13.313   4.6643   12.443   5.7877   14.925   7.8782   31.121   8.8672   32.596   10.581 -1.474649 13.80554 
1 1 1   32   16    8 o   19.912   6.0326   2.2799   4.2494   0.9686   5.5970   4.0644   6.5294   18.236   8.0033   21.587   9.0286 -3.351690 12.06515 
1 1 1   32   16    9 o   23.723   6.4659   6.3871   4.3276   4.6579   5.7339   8.6759   6.5968   21.523   8.6677   25.922   9.5970 -4.399143 12.93176 
1 1 1   32   16   10 o   70.618   3.6014   54.086   5.0403   54.292   6.7157   53.821   7.6270   71.160   4.7187   70.076   5.4419 1.083878 7.202823 
1 1 1   32   16   11 o   32.080   7.9788   15.179   5.9875   17.790   11.446   14.196   7.0253   32.349   12.474   31.811   9.9525 0.5378628 15.95764 
1 1 1   32   16   12 o   32.140   6.2227   14.666   4.3424   17.786   5.5834   9.8908   6.9081   37.813   7.6503   26.468   9.8164 11.34514 12.44542 
1 1 1   32   16   13 o   18.747   5.8920   1.2942   4.3302   0.8411   5.4969   2.0351   7.0296   17.619   7.8133   19.874   8.8214 -2.254381 11.78409 
1 1 1   32   16   14 o   37.462   6.3559   19.657   4.6721   21.080   5.9788   17.425   7.4877   41.004   7.5754   33.921   10.208 7.082798 12.71187 
1 1 1   32   17    0 o   23.118   8.6887   10.043   5.9862   12.629   7.0277   3.2050   11.427   27.451   12.195   18.785   12.380 0.000000 0.000000 
1 1 1   32   17    1 o   27.828   6.4891   9.7506   4.3027   7.0167   6.0620   12.526   6.1080   24.469   9.1716   31.187   9.1824 -6.717901 12.97820 
1 1 1   32   17    2 o   69.516   3.5312   51.719   4.9054   53.921   7.1154   49.726   6.7719   70.901   5.0178   68.131   4.9698 2.770081 7.062385 
1 1 1   32   17    3 o   31.830   6.1824   12.777   4.2538   17.705   6.1604   8.2865   5.8808   37.870   8.3577   25.790   9.1125 12.08012 12.36479 
1 1 1   32   17    4 o   31.214   6.4115   12.650   4.2495   13.571   5.9846   11.713   6.0351   32.471   8.9378   29.956   9.1950 2.515366 12.82307 
1 1 1   32   17    5 o   15.579   5.1585  -4.6671   4.1549  -9.1632   5.8092   0.0415   5.9449   13.171   6.4630   17.987   8.0416 -4.816609 10.31692 
1 1 1   32   17    6 o   33.103   5.9726   14.040   4.0504   17.248   5.6698   10.697   5.7883   37.623   7.7973   28.583   9.0493 9.040071 11.94519 
1 1 1   32   17    7 o   25.810   6.6039   8.5415   4.3534   8.4494   5.6949   8.6711   6.7527   25.702   8.9785   25.917   9.6868 -0.2151089 13.20781 
1 1 1   32   17    8 o   33.833   6.0884   14.647   4.1257   14.473   5.6417   14.847   6.0488   33.817   8.3746   33.849   8.8397 -0.3164291E-01 12.17680 
1 1 1   32   17    9 o   18.042   5.5745  -0.3348   4.1743   4.5460   5.5998  -6.4389   6.2623   21.270   8.5656   14.814   7.1365 6.455156 11.14897 
1 1 1   32   17   10 o   20.255   6.0507   3.2397   4.3278   5.3896   5.6883   0.2846   6.6689   21.912   8.7046   18.598   8.4069 3.314043 12.10149 
1 1 1   32   17   11 o   19.937   5.9239   1.8863   3.9305  -1.2839   4.8270   8.1249   6.7713   15.250   6.9799   24.625   9.5736 -9.375207 11.84785 
1 1 1   32   17   12 o   17.785   5.4771   1.5441   3.6486   3.0272   4.3830  -1.8027   6.5842   18.416   7.5159   17.153   7.9691 1.263018 10.95419 
1 1 1   32   17   13 o   19.280   5.8662   2.6406   4.2939   5.4584   5.5039  -1.7417   6.8639   21.356   8.5369   17.204   8.0481 4.152416 11.73249 
1 1 1   32   18    0 o   22.794   9.1299   6.1763   5.6864   2.1173   6.5161   19.139   11.645   15.074   9.7069   30.514   15.466 0.000000 0.000000 
1 1 1   32   18    1 o   28.593   6.4895   10.624   4.2722   13.297   6.2360   8.2598   5.8646   31.674   9.2630   25.513   9.0913 6.160236 12.97901 
1 1 1   32   18    2 o   41.182   5.4933   20.110   4.3887   26.538   6.6079   15.036   5.8706   48.003   6.8829   34.361   8.5634 13.64170 10.98658 
1 1 1   32   18    3 o   23.358   5.9906   5.0101   3.7254   11.510   6.2044   1.3454   4.6586   29.348   9.3768   17.369   7.4582 11.97853 11.98120 
1 1 1   32   18    4 o   29.461   7.4289   12.212   5.2394   12.570   5.9009   10.877   11.389   30.945   8.9981   27.978   11.823 2.966976 14.85772 
1 1 1   32   18    5 o   41.795   6.9588   26.500   5.3414   28.761   6.0085   17.982   11.664   50.830   5.9105   32.761   12.600 18.06910 13.91751 
1 1 1   32   18    6 o   25.774   7.1474   8.4632   5.0650   9.2704   5.6375   5.0831   11.536   26.734   8.9513   24.815   11.145 1.919104 14.29476 
1 1 1   32   18    7 o   33.152   8.6345   14.194   5.7811   14.194   5.7811  ?   ?    33.152   8.6345  ?   ?       ?      ? 
1 1 1   32   18    8 o   40.296   7.2628   19.618   5.6395   19.618   5.6395  ?   ?    40.296   7.2628  ?   ?       ?      ? 
1 1 1   32   18    9 o   20.586   6.5405   2.6336   5.0444   3.7862   5.5918  -2.4031   11.689   20.132   8.3833   21.041   10.041 -0.9088173 13.08092 
1 1 1   32   18   10 o   33.812   6.6147   18.328   5.0816   20.627   5.6657   8.8693   11.491   41.885   6.7634   25.738   11.370 16.14725 13.22935 
1 1 1   32   18   11 o   21.164   6.7968   2.1801   4.7806   1.0354   5.2358   7.9165   11.721   17.378   7.6761   24.950   11.219 -7.572115 13.59363 
1 1 1   32   18   12 o   14.674   5.2187 -12.6175   5.3538 -10.5959   10.615 -13.3072   6.2002   17.285   8.5181   12.063   6.0315 5.221832 10.43731 
1 1 1   32   19    0 o   18.921   8.4504   5.2506   6.0097   4.7832   6.9957   6.5673   11.741   17.505   10.711   20.338   13.074 0.000000 0.000000 
1 1 1   32   19    1 f   26.051   6.3091   8.7292   4.0986   6.0139   6.0511   11.031   5.5711   23.007   9.0284   29.095   8.8152 -6.088470 12.61819 
1 1 1   32   19    2 o   29.131   7.5778   11.791   5.3584   11.789   6.0021   11.798   11.894   29.776   9.1758   28.486   12.062 1.290472 15.15564 
1 1 1   32   19    3 o   21.005   6.6945   2.0271   5.0701   2.4138   5.6416   0.4029   11.561   19.337   8.2520   22.673   10.544 -3.336388 13.38908 
1 1 1   32   19    4 o   21.037   6.7299   1.7082   5.0933   1.2856   5.7159   3.3374   11.223   18.452   8.0931   23.622   10.755 -5.169849 13.45984 
1 1 1   32   19    5 f   17.779   5.5709   0.7409   3.9403   0.5178   5.6109   0.9580   5.5346   17.654   7.8548   17.903   7.9020 -0.2483101 11.14173 
1 1 1   32   19    6 o   37.003   6.0013   17.752   4.3365   16.890   5.8728   18.786   6.4307   36.193   8.2876   37.812   8.6819 -1.619091 12.00253 
1 1 1   32   19    7 o   22.029   6.1538   5.5808   3.9915   4.4946   5.3087   6.9935   6.0542   20.622   8.3255   23.436   9.0645 -2.813776 12.30768 
1 1 1   32   19    8 o   20.859   6.2259   4.1010   4.4509   5.3113   5.4997   1.8033   7.5776   21.575   8.5627   20.142   9.0402 1.432770 12.45170 
1 1 1   32   19    9 o   33.506   6.3491   15.547   4.3596   16.593   5.7887   14.175   6.6269   35.687   8.2660   31.324   9.6394 4.363548 12.69819 
1 1 1   32   19   10 o   24.007   6.3830   7.8742   4.1327   6.7817   5.4693   9.3280   6.3094   22.673   8.6543   25.340   9.3847 -2.666487 12.76596 
1 1 1   32   20    0 o   16.979   7.9435   0.9874   5.0468  -1.1817   5.5966   10.430   11.677   11.851   8.0733   22.107   13.683 0.000000 0.000000 
1 1 1   32   20    1 o   26.132   6.8667   10.082   5.3384   12.826   6.0016  -0.3167   11.683   30.483   9.1322   21.782   10.257 8.700632 13.73338 
1 1 1   32   20    2 o   16.271   5.6723  -6.9283   4.9962  -6.6382   5.5765  -8.1084   11.248   13.543   6.5686   18.999   9.2495 -5.456017 11.34462 
1 1 1   32   20    3 o   36.368   5.7768   17.066   4.2781   22.880   6.1479   11.608   5.9568   43.848   7.0105   28.888   9.1835 14.96016 11.55356 
1 1 1   32   20    4 o   25.380   6.3389   8.6661   4.0873   10.394   5.6645   6.7891   5.9034   27.551   8.9727   23.210   8.9563 4.341085 12.67775 
1 1 1   32   20    5 o   21.386   6.1226   4.9022   4.0812   3.5820   5.6266   6.3680   5.9286   19.977   8.3696   22.794   8.9383 -2.817144 12.24512 
1 1 1   32   20    6 o   17.890   5.6152   1.0118   4.0124   1.8595   5.3468  -0.0811   6.0708   18.214   7.9078   17.565   7.9741 0.6485329 11.23032 
1 1 1   32   20    7 o   23.595   7.1917   6.1186   5.4103   10.391   11.178   4.8114   6.1828   26.017   11.365   21.172   8.8158 4.844997 14.38340 
1 1 1   32   20    8 o   32.138   6.8684   15.099   4.6182   13.898   5.6813   17.438   7.9293   31.548   8.7192   32.727   10.615 -1.178877 13.73679 
1 1 1   32   21    0 o   22.336   13.750   0.0000   0.0000  ?   ?    11.050   11.670  ?   ?    22.336   13.750 0.000000 0.000000 
1 1 1   32   21    1 o   17.818   5.4304   1.9019   3.5051   2.0439   5.1931   1.7831   4.7505   18.160   7.8374   17.477   7.5188 0.6829453 10.86080 
1 1 1   32   21    2 o   21.310   6.0955   4.8638   4.1299   7.3521   5.8639   2.4146   5.8176   23.625   8.9775   18.995   8.2478 4.630161 12.19108 
1 1 1   32   21    3 o   24.066   6.2963   7.8143   4.0213   8.2291   5.7009   7.4035   5.6732   24.538   8.9415   23.594   8.8668 0.9433270 12.59253 
1 1 1   32   21    4 o   21.266   5.9565   5.0980   3.9706   8.0450   5.4500   1.7643   5.7965   24.223   8.7508   18.310   8.0834 5.913881 11.91294 
1 1 1   32   21    5 o   15.172   5.0438  -2.6574   3.9469  -1.1264   5.3386  -4.5030   5.8614   15.731   7.2572   14.614   7.0066 1.116867 10.08761 
1 1 1   33    0    0 -   25.036   10.009   9.5173   7.6061   10.845   9.7774   7.4817   12.105   26.167   13.937   23.906   14.370 0.000000 0.000000 
1 1 1   33    0    1 o   22.214   8.5107   8.0290   5.2263   7.0598   7.1009   9.1746   7.7200   20.953   11.642   23.475   12.417 0.000000 0.000000 
1 1 1   33    0    2 o   20.742   7.9432   5.4903   5.2788  -0.7622   7.4947   11.646   7.4364   14.651   9.7758   26.833   12.522 0.000000 0.000000 
1 1 1   33    0    3 o   26.114   7.8245   9.5128   5.1103   17.483   7.4362   2.3804   7.0346   35.844   11.745   16.384   10.341 0.000000 0.000000 
1 1 1   33    0    4 o   23.706   8.6703   9.3109   5.2745   8.0444   7.4113   10.611   7.5082   22.095   12.028   25.318   12.491 0.000000 0.000000 
1 1 1   33    0    5 o   64.712   4.5544   44.443   5.7821   45.342   8.4014   43.633   7.9700   65.282   6.5546   64.141   6.3253 0.000000 0.000000 
1 1 1   33    0    6 o   79.478   3.8014   65.383   5.9742   68.137   8.7931   63.022   8.1421   80.992   5.4793   77.964   5.2707 0.000000 0.000000 
1 1 1   33    0    7 o   14.732   6.7970  -0.2397   4.9141  -4.1821   7.0073   3.5757   6.8934   12.307   8.5539   17.157   10.565 0.000000 0.000000 
1 1 1   33    0    8 o   35.800   8.0412   17.389   5.0784   19.135   7.3211   15.769   7.0504   38.249   11.045   33.352   11.690 0.000000 0.000000 
1 1 1   33    0    9 o   30.652   8.9337   15.241   5.5920   12.418   10.097   16.490   6.7160   26.264   14.113   35.041   10.957 0.000000 0.000000 
1 1 1   33    0   10 o   24.500   8.8894   6.8219   5.7018   19.050   10.321   1.4507   6.8404   33.702   14.778   15.298   9.8839 0.000000 0.000000 
1 1 1   33    0   11 o   28.605   8.5272   14.116   5.5530   8.2043   10.072   16.698   6.6561   22.025   13.167   35.186   10.839 0.000000 0.000000 
1 1 1   33    0   12 o   19.822   8.3701   6.1099   5.4126   7.0405   9.8541   5.7079   6.4773   20.912   12.755   18.733   10.841 0.000000 0.000000 
1 1 1   33    0   13 o   45.371   7.9416   27.604   5.7173   24.037   10.346   29.171   6.8597   39.459   14.315   51.284   6.8815 0.000000 0.000000 
1 1 1   33    0   14 f   32.347   8.9996   17.035   5.7135   14.912   9.5663   18.212   7.1236   28.304   14.077   36.391   11.216 0.000000 0.000000 
1 1 1   33    0   15 o   69.190   8.3051   54.610   11.216   54.610   11.216  ?   ?    69.190   8.3051  ?   ?  0.000000 0.000000 
1 1 1   33    0   16 f   45.650   14.211   31.244   11.338   31.244   11.338  ?   ?    45.650   14.211  ?   ?  0.000000 0.000000 
1 1 1   33    0   17 o   24.868   14.363   13.135   11.331   13.135   11.331  ?   ?    24.868   14.363  ?   ?  0.000000 0.000000 
1 1 1   33    0   18 o   47.550   14.484   34.966   12.003   34.966   12.003  ?   ?    47.550   14.484  ?   ?  0.000000 0.000000 
1 1 1   33    0   19 o   21.585   13.414   9.8029   11.312   9.8029   11.312  ?   ?    21.585   13.414  ?   ?  0.000000 0.000000 
1 1 1   33    1    0 o   37.857   8.2098   18.391   5.3225   16.067   6.7654   22.165   8.6223   34.633   11.110   41.082   12.090 0.000000 0.000000 
1 1 1   33    1    1 o   33.164   5.6936   12.598   3.7613   10.670   5.3746   14.448   5.2658   30.459   8.5023   35.870   7.5749 -5.411299 11.38720 
1 1 1   33    1    2 o   26.524   6.0724   7.8412   3.6959   8.8473   5.2250   6.8337   5.2286   27.887   8.5547   25.160   8.6205 2.726892 12.14484 
1 1 1   33    1    3 o   27.457   5.8759   8.4263   3.6562   5.2899   5.1893   11.518   5.1521   23.181   8.5227   31.734   8.0914 -8.552801 11.75187 
1 1 1   33    1    4 o   54.567   3.6350   31.140   3.9468   27.719   5.5899   34.541   5.5734   51.438   5.4336   57.696   4.8300 -6.257633 7.270000 
1 1 1   33    1    5 o   73.014   2.8990   54.811   4.2308   53.768   6.0508   55.809   5.9178   72.292   4.1850   73.735   4.0129 -1.442909 5.798034 
1 1 1   33    1    6 o   91.857   2.4711   86.139   4.5396   86.834   6.4129   85.442   6.4270   92.238   3.4762   91.476   3.5129 0.7620239 4.942156 
1 1 1   33    1    7 o   49.738   3.7045   25.972   3.6845   25.988   5.1682   25.956   5.2543   49.775   5.1916   49.701   5.2860 0.7392120E-01 7.409018 
1 1 1   33    1    8 o   47.992   4.0425   24.410   3.8719   25.539   5.7048   23.445   5.2722   48.964   5.8255   47.020   5.6063 1.943951 8.084999 
1 1 1   33    1    9 o   77.755   2.8163   62.706   4.3312   59.464   6.5242   65.260   5.7914   75.749   4.3065   79.761   3.6305 -4.011162 5.632589 
1 1 1   33    1   10 o   63.204   3.4191   41.855   4.3205   43.397   6.1795   40.380   6.0431   64.363   4.8005   62.044   4.8700 2.318924 6.838257 
1 1 1   33    1   11 o   49.633   4.1014   26.560   4.0667   25.705   5.8174   27.376   5.6872   48.748   5.9668   50.518   5.6289 -1.769592 8.202866 
1 1 1   33    1   12 o   33.152   5.7142   13.087   3.8597   8.8907   5.3167   17.762   5.6122   27.131   8.6813   39.173   7.4326 -12.04234 11.42836 
1 1 1   33    1   13 o   19.896   5.8775   2.2973   3.8793   0.9408   5.0852   4.1857   5.9998   17.940   7.7493   21.852   8.8389 -3.912128 11.75491 
1 1 1   33    1   14 o   30.105   6.2808   13.140   4.6441   16.411   5.2077   0.4313   10.263   37.569   7.1872   22.641   10.302 14.92818 12.56151 
1 1 1   33    1   15 o   30.294   8.3689   13.428   7.3905   11.472   10.494   15.353   10.410   28.788   11.671   31.800   11.998 -3.012844 16.73771 
1 1 1   33    1   16 o   40.763   8.9043   26.572   7.9718   30.285   11.875   23.526   10.756   43.242   12.824   38.285   12.357 4.956467 17.80867 
1 1 1   33    1   17 o   35.789   8.6909   20.280   8.1402   31.059   11.932   10.896   11.133   43.690   12.825   27.888   11.733 15.80227 17.38189 
1 1 1   33    1   18 o   35.649   8.9544   23.180   8.2097   18.020   11.478   28.584   11.747   31.430   12.403   39.868   12.919 -8.438419 17.90887 
1 1 1   33    1   19 o   17.251   8.5688   0.0000   0.0000  ?   ?  -15.3087   11.376  ?   ?    17.251   8.5688      ?      ? 
1 1 1   33    2    0 o   48.606   6.9322   28.560   5.6630   31.307   7.2815   24.356   9.0089   53.695   6.9677   43.518   11.986 0.000000 0.000000 
1 1 1   33    2    1 o   29.129   6.0430   9.6942   3.7795   11.316   5.3865   8.1214   5.3046   31.361   8.4121   26.898   8.6779 4.463579 12.08591 
1 1 1   33    2    2 o   40.606   4.9434   18.141   3.8481   22.784   5.5076   13.713   5.3787   46.456   5.9277   34.756   7.9128 11.70064 9.886832 
1 1 1   33    2    3 o  111.077   2.3443  125.553   5.2052  130.903   7.3999  120.313   7.3234  113.451   3.2613  108.704   3.3685 4.746864 4.688553 
1 1 1   33    2    4 o   30.209   5.9088   10.514   3.6923   10.193   5.3313   10.811   5.1186   29.729   8.5232   30.689   8.1860 -0.9596920 11.81760 
1 1 1   33    2    5 o   54.044   3.8188   30.793   4.0977   28.639   6.0197   32.653   5.5938   52.092   5.7780   55.996   4.9948 -3.904045 7.637585 
1 1 1   33    2    6 o   87.000   2.7346   77.006   4.7282   83.270   7.1895   72.231   6.2766   90.019   3.9933   83.980   3.7369 6.038445 5.469120 
1 1 1   33    2    7 o   66.831   2.9582   46.068   3.9513   47.052   5.7137   45.166   5.4704   67.489   4.2330   66.172   4.1335 1.317650 5.916414 
1 1 1   33    2    8 o   62.207   3.2871   40.045   4.0565   42.390   6.2070   38.297   5.3594   63.661   4.8750   60.753   4.4108 2.908863 6.574265 
1 1 1   33    2    9 o   41.554   5.0444   20.230   3.8889   13.710   5.8398   25.426   5.2130   34.027   8.5780   49.082   5.3105 -15.05566 10.08873 
1 1 1   33    2   10 o   33.777   5.9639   13.527   4.0292   12.006   5.6079   15.151   5.7930   31.673   8.6228   35.881   8.2414 -4.207644 11.92781 
1 1 1   33    2   11 f   31.882   5.9901   12.277   3.8852   12.482   5.4716   12.069   5.5177   32.189   8.4080   31.574   8.5341 0.6142540 11.98019 
1 1 1   33    2   12 o   34.833   5.9106   14.832   4.0303   15.752   5.2083   13.460   6.3630   36.913   7.3149   32.754   9.2863 4.158630 11.82129 
1 1 1   33    2   13 o   70.684   3.2284   51.698   4.5251   45.105   5.9629   60.650   6.9483   65.469   4.5540   75.898   4.5774 -10.42811 6.456892 
1 1 1   33    2   14 o   37.311   7.0909   18.054   4.8273   17.842   5.4350   18.845   10.506   39.166   7.2083   35.455   12.213 3.711147 14.18180 
1 1 1   33    2   15 o   43.008   7.7474   25.555   6.5432   23.977   8.2943   28.156   10.647   42.470   9.9323   43.547   11.893 -1.077080 15.49480 
1 1 1   33    2   16 o   37.741   8.4976   22.069   7.9139   33.469   11.574   12.060   10.845   46.736   12.238   28.747   11.792 17.98892 16.99518 
1 1 1   33    2   17 o   24.360   7.7639   4.3146   8.0530   2.0239   11.357   6.6312   11.421   23.252   10.669   25.469   11.282 -2.217276 15.52782 
1 1 1   33    2   18 o   36.988   12.904   0.0000   0.0000  ?   ?    25.425   11.760  ?   ?    36.988   12.904      ?      ? 
1 1 1   33    2   19 o   22.956   10.547   0.0000   0.0000  ?   ?    3.7185   11.139  ?   ?    22.956   10.547      ?      ? 
1 1 1   33    3    0 o   35.954   9.0003   19.330   6.5472   12.086   9.5408   25.777   9.0011   26.510   13.865   45.397   11.480 0.000000 0.000000 
1 1 1   33    3    1 o   40.489   5.4621   18.979   4.1838   22.079   5.4660   14.595   6.5012   45.705   5.9797   35.274   9.1422 10.43148 10.92414 
1 1 1   33    3    2 o   63.006   3.7194   41.356   4.6782   38.042   6.4591   45.012   6.7850   60.309   5.3550   65.703   5.1634 -5.393898 7.438807 
1 1 1   33    3    3 o   26.944   6.4231   7.9344   4.0864   6.6418   5.4243   9.6308   6.2140   24.957   8.7583   28.931   9.3978 -3.974327 12.84627 
1 1 1   33    3    4 o   55.818   3.9205   33.234   4.2563   35.405   5.5434   30.116   6.6434   58.433   4.7434   53.202   6.2435 5.230587 7.840980 
1 1 1   33    3    5 o   61.710   3.5636   40.432   4.2904   44.092   5.6659   35.512   6.5689   65.374   4.3334   58.045   5.6585 7.329453 7.127188 
1 1 1   33    3    6 o   53.603   3.9008   29.517   4.1076   26.420   5.2445   34.430   6.6065   50.201   5.2236   57.005   5.7947 -6.803940 7.801546 
1 1 1   33    3    7 o   20.507   5.8060   1.9342   4.0349   6.5079   5.4264  -3.7217   6.0344   24.559   8.7457   16.456   7.6389 8.103197 11.61206 
1 1 1   33    3    8 o   62.912   3.2563   41.295   4.0521   40.595   6.1678   41.826   5.3748   62.246   4.9544   63.578   4.2269 -1.331783 6.512546 
1 1 1   33    3    9 o   55.431   3.6332   32.450   3.9997   31.159   5.9379   33.522   5.4115   54.231   5.4746   56.630   4.7779 -2.398766 7.266343 
1 1 1   33    3   10 o   43.488   4.8384   20.955   4.0236   26.539   5.8897   16.068   5.5098   49.671   5.9287   37.306   7.6480 12.36544 9.676838 
1 1 1   33    3   11 o   29.246   6.5302   10.252   4.1654   9.0801   5.2695   12.204   6.8007   27.456   8.6253   31.036   9.8069 -3.579744 13.06034 
1 1 1   33    3   12 o   36.843   7.1474   17.299   4.9372   17.117   5.6263   17.911   10.295   38.294   7.6167   35.393   12.097 2.900921 14.29478 
1 1 1   33    3   13 o   19.907   6.2642   0.8003   4.7541   2.6660   5.4047  -5.5799   9.9948   19.847   8.2519   19.966   9.4269 -0.1187592 12.52836 
1 1 1   33    3   14 o   38.553   7.0932   16.888   4.7998   14.289   5.4273   26.218   10.283   34.312   8.0408   42.794   11.688 -8.481625 14.18640 
1 1 1   33    3   15 o   20.789   6.5008   2.2199   4.4931   2.2267   5.0156   2.1921   10.110   18.681   7.8678   22.897   10.351 -4.216702 13.00154 
1 1 1   33    3   16 o   31.714   7.7876   15.373   6.6898   20.336   8.5530   7.5520   10.737   37.559   10.805   25.869   11.218 11.69018 15.57522 
1 1 1   33    3   17 o   47.264   12.361   0.0000   0.0000  ?   ?    34.921   11.817  ?   ?    47.264   12.361      ?      ? 
1 1 1   33    3   18 o   19.182   9.2837   0.0000   0.0000  ?   ?   -6.7080   10.986  ?   ?    19.182   9.2837      ?      ? 
1 1 1   33    3   19 o   31.781   12.415   0.0000   0.0000  ?   ?    19.229   11.414  ?   ?    31.781   12.415      ?      ? 
1 1 1   33    4    0 o   75.740   4.8924   61.018   7.2437   60.122   10.826   61.743   9.7470   74.936   7.3531   76.543   6.4555 0.000000 0.000000 
1 1 1   33    4    1 o   62.849   3.9705   41.451   4.9789   37.702   6.9138   45.489   7.1759   59.811   5.7797   65.887   5.4456 -6.075947 7.940994 
1 1 1   33    4    2 o   68.792   3.9622   49.750   5.3874   49.850   7.1119   49.616   8.2526   69.135   5.1434   68.448   6.0284 0.6872635 7.924387 
1 1 1   33    4    3 o   59.779   3.2844   37.122   3.9122   34.790   5.6502   39.270   5.4223   57.862   4.8825   61.696   4.3944 -3.834232 6.568820 
1 1 1   33    4    4 o   61.220   3.1307   38.407   3.8122   44.505   5.6491   33.308   5.1657   65.703   4.2990   56.737   4.5524 8.966164 6.261429 
1 1 1   33    4    5 o   40.238   4.8423   17.794   3.7150   17.313   5.8392   18.122   4.8151   39.108   7.7408   41.368   5.8198 -2.260342 9.684535 
1 1 1   33    4    6 o   68.954   3.3261   49.447   4.5767   49.012   6.2568   49.948   6.7120   68.713   4.5528   69.196   4.8501 -0.4823303 6.652150 
1 1 1   33    4    7 o   77.136   3.0797   62.019   4.7208   67.636   6.5508   55.950   6.8091   80.977   4.0449   73.294   4.6450 7.682594 6.159328 
1 1 1   33    4    8 o   71.712   3.8850   54.918   5.1751   55.815   6.3014   53.059   9.0706   73.399   4.2926   70.026   6.4766 3.372795 7.769972 
1 1 1   33    4    9 o   52.584   4.1913   29.201   4.3760   25.919   5.7885   33.579   6.6850   49.213   5.8811   55.956   5.9734 -6.743164 8.382683 
1 1 1   33    4   10 o   29.040   6.0895   10.144   3.8085   11.335   5.3683   8.9366   5.4041   30.719   8.4693   27.362   8.7520 3.356096 12.17897 
1 1 1   33    4   11 o   39.225   5.5955   17.873   4.2201   15.524   5.6416   20.858   6.3588   36.188   8.0079   42.262   7.8175 -6.074173 11.19106 
1 1 1   33    4   12 o   17.487   5.5159  -0.5498   3.9519   0.9584   5.1424  -2.7254   6.1764   18.053   7.7953   16.920   7.8060 1.132385 11.03181 
1 1 1   33    4   13 o   73.863   4.4429   56.475   5.4563   53.591   6.1458   67.207   11.856   71.512   4.2971   76.215   7.7778 -4.702545 8.885869 
1 1 1   33    4   14 o   52.690   5.9255   30.839   4.9482   28.912   5.5480   38.336   10.941   51.695   5.3662   53.686   10.566 -1.991398 11.85092 
1 1 1   33    4   15 o   31.040   7.2379   12.935   4.7427   12.671   5.3260   13.947   10.423   31.735   8.2981   30.345   11.861 1.389547 14.47580 
1 1 1   33    4   16 o   31.044   8.3437   14.509   7.7752   6.3320   11.312   21.831   10.705   25.388   11.240   36.701   12.335 -11.31278 16.68746 
1 1 1   33    4   17 o   42.892   8.9375   30.325   8.1762   30.988   11.952   29.741   11.210   42.890   12.895   42.894   12.379 -0.3887177E-02 17.87507 
1 1 1   33    4   19 o   20.835   9.9776   0.0000   0.0000  ?   ?   -1.9548   11.798  ?   ?    20.835   9.9776      ?      ? 
1 1 1   33    5    0 o   50.362   5.8315   26.745   5.3229   22.098   6.6568   34.984   8.8641   43.850   8.4872   56.874   7.9994 0.000000 0.000000 
1 1 1   33    5    1 o   51.294   4.1195   27.736   4.1314   27.987   6.5680   27.572   5.3145   51.197   6.4144   51.390   5.1707 -0.1932373 8.238989 
1 1 1   33    5    2 o   43.317   5.2403   22.110   4.1458   15.243   6.5002   26.818   5.3827   36.021   9.0314   50.612   5.3175 -14.59151 10.48061 
1 1 1   33    5    3 o   74.451   3.5857   58.598   4.8925   55.763   8.7622   59.883   5.8974   72.472   6.0452   76.430   3.8581 -3.957390 7.171383 
1 1 1   33    5    4 o   33.073   6.2122   13.031   4.2133   14.719   5.6284   10.879   6.3545   35.812   8.0540   30.335   9.4603 5.476807 12.42438 
1 1 1   33    5    5 o   24.167   6.2417   6.0203   3.9518   7.1032   5.6640   4.9932   5.5162   25.442   8.9476   22.892   8.7048 2.550236 12.48336 
1 1 1   33    5    6 o   57.326   3.6297   34.453   4.1446   38.784   5.9887   30.472   5.7419   60.891   4.9176   53.761   5.3402 7.129734 7.259480 
1 1 1   33    5    7 o   32.468   5.9877   12.439   3.9348   13.195   5.5742   11.687   5.5551   33.518   8.3390   31.419   8.5947 2.098408 11.97534 
1 1 1   33    5    8 o   48.296   4.2478   24.910   4.0314   31.273   5.9023   19.344   5.5195   54.359   5.4290   42.233   6.5346 12.12592 8.495594 
1 1 1   33    5    9 o   30.903   6.6466   11.554   4.3975   10.969   5.6422   12.459   7.0187   30.200   8.8042   31.605   9.9597 -1.404821 13.29323 
1 1 1   33    5   10 o   77.097   3.2400   62.004   4.9240   60.390   6.4105   64.327   7.6899   76.160   4.2085   78.034   4.9273 -1.873734 6.479974 
1 1 1   33    5   11 f   59.121   3.9012   37.449   4.5379   37.068   5.9091   37.998   7.0850   59.119   4.9976   59.123   5.9918 -0.3395081E-02 7.802433 
1 1 1   33    5   12 o   28.838   7.0381   10.683   4.7380   11.556   5.3578   7.5520   10.148   30.762   8.4522   26.915   11.256 3.847504 14.07624 
1 1 1   33    5   13 o   27.425   6.7106   9.9457   4.6568   11.881   5.2173   2.3647   10.327   31.171   8.2419   23.680   10.592 7.490883 13.42123 
1 1 1   33    5   14 o   21.338   6.6689   1.0432   4.5681  -0.6728   5.1299   7.6160   10.040   16.502   7.4209   26.174   11.083 -9.672497 13.33779 
1 1 1   33    5   15 o   18.637   8.1305   1.3736   5.7054   1.3736   5.7054  ?   ?    18.637   8.1305  ?   ?       ?      ? 
1 1 1   33    5   16 o   27.676   8.1819   8.6504   8.1028  -0.2846   11.197   18.474   11.741   22.262   10.362   33.089   12.665 -10.82794 16.36372 
1 1 1   33    5   17 o   26.754   8.1205   9.8341   7.8461   14.068   11.574   6.2341   10.673   29.078   12.082   24.431   10.854 4.646996 16.24099 
1 1 1   33    5   18 o   25.517   7.9186   8.0678   7.9513   3.0573   11.267   13.039   11.223   22.908   10.559   28.126   11.804 -5.218447 15.83721 
1 1 1   33    5   19 o   28.906   11.922   0.0000   0.0000  ?   ?    16.134   11.146  ?   ?    28.906   11.922      ?      ? 
1 1 1   33    6    0 o   19.289   8.5950   4.1775   6.6032   5.4098   7.9037   1.3294   12.015   19.433   11.643   19.146   12.647 0.000000 0.000000 
1 1 1   33    6    1 o   56.559   3.8325   33.571   4.3299   31.354   6.0426   35.911   6.2075   54.583   5.5352   58.535   5.3023 -3.952148 7.665083 
1 1 1   33    6    2 o   27.664   6.2251   8.6910   3.9258   6.8806   5.4569   10.633   5.6522   25.166   8.7890   30.161   8.8182 -4.994514 12.45019 
1 1 1   33    6    3 o   41.228   6.0766   20.583   4.6634   16.229   7.9836   22.838   5.7455   36.225   10.445   46.230   6.2140 -10.00511 12.15330 
1 1 1   33    6    4 o   48.780   5.3911   27.173   4.7435   24.611   8.0975   28.512   5.8529   45.658   9.1904   51.902   5.6384 -6.243782 10.78215 
1 1 1   33    6    5 o   58.375   3.5740   35.810   4.1387   30.428   5.7910   41.429   5.9170   53.694   5.3926   63.057   4.6918 -9.362476 7.147953 
1 1 1   33    6    6 o   62.675   3.3769   40.995   4.2307   41.845   6.1023   40.209   5.8707   63.273   4.8222   62.076   4.7287 1.197166 6.753796 
1 1 1   33    6    7 o   52.123   3.9668   28.835   4.1207   32.021   5.9143   25.829   5.7446   55.047   5.3721   49.200   5.8380 5.846825 7.933616 
1 1 1   33    6    8 o   40.555   5.0137   18.350   3.9683   16.683   5.5627   20.078   5.6626   38.183   7.5530   42.927   6.5957 -4.743896 10.02750 
1 1 1   33    6    9 o   81.586   2.8680   68.920   4.6719   74.637   6.7369   63.623   6.4846   84.904   3.9674   78.268   4.1425 6.635368 5.735905 
1 1 1   33    6   10 o   50.978   4.0176   27.989   4.0586   32.842   5.8495   23.484   5.6360   55.496   5.2702   46.461   6.0653 9.034348 8.035128 
1 1 1   33    6   11 o   36.283   6.9423   17.943   4.9767   19.263   5.5799   12.808   11.005   41.652   6.6983   30.914   12.162 10.73738 13.88454 
1 1 1   33    6   12 f   22.324   8.4609   5.2200   5.1971   5.2200   5.1971  ?   ?    22.324   8.4609  ?   ?       ?      ? 
1 1 1   33    6   13 o   45.470   6.5572   24.827   4.8698   24.006   5.4922   27.849   10.532   46.813   5.8660   44.127   11.729 2.686848 13.11450 
1 1 1   33    6   14 o   39.276   6.9834   23.243   6.1363   28.961   7.5201   11.849   10.615   49.628   7.5764   28.924   11.733 20.70417 13.96676 
1 1 1   33    6   15 o   22.487   6.8107   4.4562   5.1267   5.3226   5.8712   1.6747   10.519   22.260   8.8432   22.714   10.360 -0.4539814 13.62133 
1 1 1   33    6   16 o   22.210   6.5513   4.5843   5.0705   7.4612   5.7427  -5.5921   10.801   24.471   8.9686   19.950   9.5520 4.520845 13.10252 
1 1 1   33    6   17 o   28.901   8.4324   14.165   7.8822   14.829   11.529   13.582   10.801   29.221   12.095   28.580   11.753 0.6402111 16.86482 
1 1 1   33    6   18 f   21.344   7.1132  -0.9682   8.0043  -5.6017   11.625   3.2082   11.037   19.913   9.6222   22.776   10.479 -2.862629 14.22644 
1 1 1   33    7    0 o   17.212   7.9804   1.9546   5.5401   2.5326   6.1301  -0.6216   12.943   15.687   9.8031   18.736   12.595 0.000000 0.000000 
1 1 1   33    7    1 o   75.089   3.0333   58.211   4.5528   60.631   6.5621   55.964   6.3219   76.596   4.2835   73.582   4.2958 3.014107 6.066521 
1 1 1   33    7    2 o   28.314   6.1519   9.2767   3.8894   7.1346   5.4619   11.480   5.5397   25.385   8.8000   31.243   8.5989 -5.858486 12.30372 
1 1 1   33    7    3 o   34.977   6.1164   14.700   4.2485   12.577   6.6165   16.189   5.5419   32.238   9.5746   37.716   7.6137 -5.477337 12.23280 
1 1 1   33    7    4 o   52.724   7.2720   33.453   5.4473   34.045   13.755   33.343   5.9323   49.190   13.555   56.257   5.2724 -7.067406 14.54394 
1 1 1   33    7    5 o   33.975   6.2037   14.953   4.5882   7.1676   8.0708   18.670   5.5771   26.529   10.422   41.420   6.7324 -14.89042 12.40742 
1 1 1   33    7    6 o   47.720   4.4106   24.670   4.1422   19.841   5.8288   29.597   5.8874   42.626   6.8371   52.813   5.5738 -10.18717 8.821196 
1 1 1   33    7    7 o   32.705   6.0121   12.647   4.0123   15.346   5.7996   10.170   5.5567   36.195   8.2003   29.215   8.7943 6.979683 12.02429 
1 1 1   33    7    8 o   47.000   4.2517   23.892   3.9686   27.218   5.6585   20.673   5.5673   50.451   5.6080   43.548   6.3921 6.902279 8.503454 
1 1 1   33    7    9 f   40.406   5.4674   18.578   4.2110   16.027   5.4709   22.285   6.5963   37.078   7.6389   43.734   7.8240 -6.656570 10.93473 
1 1 1   33    7   10 o   34.915   6.4382   13.164   4.3809   9.0083   5.2519   22.671   7.9430   27.285   8.6178   42.546   9.5674 -15.26057 12.87641 
1 1 1   33    7   11 o   63.676   4.2042   47.726   4.8159   57.565   6.1358   31.940   7.7721   74.298   4.1292   53.054   7.3247 21.24365 8.408423 
1 1 1   33    7   12 o   38.335   5.6841   19.164   4.2011   23.855   5.3376   11.527   6.8108   46.861   5.6951   29.809   9.8388 17.05176 11.36821 
1 1 1   33    7   13 o   21.350   8.5687   4.3366   5.5767   4.3366   5.5767  ?   ?    21.350   8.5687  ?   ?       ?      ? 
1 1 1   33    7   14 o   28.435   5.8180   9.9360   4.5526   18.302   6.0205  -1.2361   6.9573   38.549   8.0693   18.322   8.3834 20.22685 11.63593 
1 1 1   33    7   15 o   36.044   7.3404   18.405   5.3404   18.489   6.2296   18.174   10.372   38.419   8.3412   33.668   12.081 4.751606 14.68085 
1 1 1   33    7   16 o   26.711   7.3701   10.040   6.0119   12.687   7.2195   4.0523   10.858   29.767   10.130   23.654   10.708 6.113214 14.74015 
1 1 1   33    7   17 o   27.546   8.1936   11.766   7.6853   15.584   11.402   8.5880   10.404   29.703   12.122   25.388   11.027 4.315041 16.38717 
1 1 1   33    7   18 o   21.197   7.0795  -0.3171   7.9550   0.3194   11.498  -0.9016   11.018   21.544   10.154   20.851   9.8680 0.6927528 14.15896 
1 1 1   33    8    0 o   44.792   9.0280   26.011   5.8065   25.694   6.4362   27.401   13.461   49.111   6.6420   40.473   16.790 0.000000 0.000000 
1 1 1   33    8    1 o   27.205   6.2835   8.5782   3.9296   8.1998   5.4799   8.9787   5.6381   26.688   8.8253   27.722   8.9468 -1.034267 12.56704 
1 1 1   33    8    2 o   38.632   5.2185   16.785   3.9396   18.128   5.4854   15.353   5.6615   40.831   6.7171   36.432   7.9882 4.399685 10.43702 
1 1 1   33    8    3 o   59.873   3.5033   37.552   4.1945   37.018   5.8777   38.106   5.9877   59.445   4.9438   60.301   4.9649 -0.8552132 7.006517 
1 1 1   33    8    4 o   62.977   3.4002   41.376   4.2435   34.409   5.8502   49.111   6.1647   57.215   5.1125   68.740   4.4841 -11.52531 6.800337 
1 1 1   33    8    5 o   94.330   3.4922   93.304   6.5522   93.066   9.7732   93.498   8.8307   93.986   5.1993   94.675   4.6637 -0.6898193 6.984462 
1 1 1   33    8    6 o   60.920   4.6449   40.682   5.6095   37.053   8.2049   43.867   7.6864   57.949   7.0794   63.891   6.0153 -5.941402 9.289861 
1 1 1   33    8    7 o   31.812   6.3631   12.277   4.1852   12.769   6.5121   11.930   5.4626   32.089   9.4919   31.535   8.4771 0.5545826 12.72622 
1 1 1   33    8    8 o   44.519   4.7002   21.976   4.0222   27.050   5.8787   17.510   5.5151   50.022   5.8761   39.015   7.3375 11.00663 9.400387 
1 1 1   33    8    9 o   32.634   6.4372   13.539   4.3578   14.670   5.4834   11.601   7.1797   35.143   7.9815   30.124   10.102 5.018766 12.87437 
1 1 1   33    8   10 o   27.286   6.5860   9.2167   4.3197   10.102   5.3987   7.6417   7.2017   28.712   8.6734   25.860   9.9133 2.852663 13.17199 
1 1 1   33    8   11 o   23.746   6.5725   5.9461   4.5382   6.7410   5.9225   4.8156   7.0629   24.370   9.0791   23.121   9.5058 1.248379 13.14496 
1 1 1   33    8   12 o   28.037   6.6140   10.300   4.6034   12.870   5.8257   6.0282   7.5112   31.912   8.8336   24.162   9.8462 7.750008 13.22797 
1 1 1   33    8   13 o   57.643   5.5257   38.189   5.8684   36.162   7.0149   42.914   10.711   56.900   6.1642   58.386   9.1726 -1.485813 11.05141 
1 1 1   33    8   14 o   21.281   8.6923   4.3175   5.8674   4.3175   5.8674  ?   ?    21.281   8.6923  ?   ?       ?      ? 
1 1 1   33    8   15 o   33.003   8.7049   14.072   5.8291   14.072   5.8291  ?   ?    33.003   8.7049  ?   ?       ?      ? 
1 1 1   33    8   16 o   25.514   7.3067   8.3221   5.1778   7.6559   5.8659   10.673   11.018   24.233   9.0340   26.795   11.486 -2.562130 14.61341 
1 1 1   33    8   17 o   29.474   8.3616   14.556   7.5647   18.557   11.152   11.146   10.295   31.966   12.315   26.982   11.314 4.984144 16.72326 
1 1 1   33    8   18 o   23.771   7.5713   7.3219   7.6344   8.4984   10.730   6.1158   10.864   24.340   10.845   23.201   10.568 1.139626 15.14263 
1 1 1   33    9    0 o   68.075   6.0173   48.044   6.4430   45.891   7.2273   56.381   14.222   66.104   5.5418   70.046   10.683 0.000000 0.000000 
1 1 1   33    9    1 o   24.456   6.2789   6.2807   4.0195   4.5667   5.6344   8.0569   5.7358   22.398   8.7277   26.513   9.0290 -4.115765 12.55772 
1 1 1   33    9    2 o   79.484   3.4421   68.211   5.2425   76.007   6.7983   56.773   8.2345   85.868   3.9586   73.101   5.6323 12.76748 6.884263 
1 1 1   33    9    3 o   51.504   4.2125   28.686   4.2140   21.056   5.8937   36.667   6.0275   43.965   6.7026   59.043   5.1043 -15.07812 8.424899 
1 1 1   33    9    4 o   45.156   4.4527   22.066   4.0141   20.912   5.7222   23.185   5.6325   43.868   6.5220   46.443   6.0639 -2.574940 8.905484 
1 1 1   33    9    5 o   40.705   5.1417   19.125   3.9606   9.0386   5.4125   30.752   5.8111   27.601   8.7518   53.810   5.3996 -26.20845 10.28348 
1 1 1   33    9    6 o   17.184   5.6607  -3.0587   4.3958  -4.4235   8.0333  -2.4754   5.2518   18.581   8.6965   15.787   7.2487 2.793208 11.32136 
1 1 1   33    9    7 o   31.767   5.9167   12.174   3.8312   10.762   5.3876   13.618   5.4493   29.767   8.5792   33.767   8.1501 -4.000238 11.83330 
1 1 1   33    9    8 o   43.280   5.3052   21.187   4.3993   19.982   5.6420   23.056   7.0264   42.489   6.6394   44.072   8.2763 -1.583359 10.61038 
1 1 1   33    9    9 o   44.641   5.2196   22.597   4.4385   21.809   5.6742   23.839   7.1246   44.512   6.3737   44.771   8.2675 -0.2584610 10.43915 
1 1 1   33    9   10 o   82.779   3.8077   72.941   6.2739   82.427   9.4065   65.340   8.4204   87.597   5.3692   77.960   5.4005 9.637680 7.615305 
1 1 1   33    9   11 o   29.578   6.7931   11.390   4.6009   11.955   5.9684   10.564   7.2228   30.653   9.0915   28.504   10.096 2.149269 13.58622 
1 1 1   33    9   12 o   18.860   5.9646   0.2086   4.4759  -0.4861   5.6597   1.3684   7.3132   17.329   7.7937   20.392   9.0313 -3.062830 11.92921 
1 1 1   33    9   13 o   31.624   6.9766   14.521   5.0515   16.236   5.9470   10.078   9.5727   35.894   8.4203   27.354   11.126 8.540060 13.95326 
1 1 1   33    9   14 o   25.653   7.1475   8.2487   5.1281   8.6874   5.9139   6.9190   10.295   25.952   9.1413   25.355   10.990 0.5968456 14.29497 
1 1 1   33    9   15 o   21.079   8.6322   4.3924   5.8018   4.3924   5.8018  ?   ?    21.079   8.6322  ?   ?       ?      ? 
1 1 1   33    9   16 o   37.811   8.2737   18.441   6.0849   18.441   6.0849  ?   ?    37.811   8.2737  ?   ?       ?      ? 
1 1 1   33    9   17 o   21.899   7.2104   1.5701   7.7767  -0.7399   10.922   3.9455   11.075   20.915   9.8690   22.883   10.515 -1.967165 14.42085 
1 1 1   33   10    0 o  149.585   4.2364  232.969   11.102  232.928   12.959  233.084   21.524  151.008   4.2984  148.161   7.3016 0.000000 0.000000 
1 1 1   33   10    1 o   31.200   5.9750   11.578   3.8833   9.0815   5.4798   14.096   5.5039   27.706   8.8082   34.694   8.0759 -6.988768 11.95008 
1 1 1   33   10    2 o   72.503   4.3789   58.505   5.4911   52.864   10.532   60.611   6.4349   68.569   7.6799   76.438   4.2092 -7.869507 8.757725 
1 1 1   33   10    3 o   59.144   3.7919   37.079   4.4123   37.607   6.8928   36.712   5.7433   59.190   5.8226   59.098   4.8591 0.9181213E-01 7.583782 
1 1 1   33   10    4 o   24.376   6.3415   6.1191   4.1113   9.0262   6.2109   3.8516   5.4851   27.448   9.3955   21.303   8.5196 6.144464 12.68297 
1 1 1   33   10    5 o   22.795   6.2527   4.8730   4.0553   6.9378   6.2572   3.3777   5.3250   24.989   9.3276   20.602   8.3296 4.386505 12.50545 
1 1 1   33   10    6 o   25.108   7.1155   6.0299   4.6549   7.6224   10.404   5.6314   5.2049   27.264   11.399   22.952   8.5191 4.311586 14.23095 
1 1 1   33   10    7 o   23.590   7.1261   4.0631   5.6100   3.0976   10.487   4.4502   6.6399   24.519   10.843   22.662   9.2499 1.857956 14.25226 
1 1 1   33   10    8 o   45.292   5.8542   23.663   5.0748   35.145   7.7695   15.120   6.7020   56.026   6.9337   34.558   9.4346 21.46832 11.70847 
1 1 1   33   10    9 o   25.143   6.7095   7.1715   4.5848   6.4110   6.1326   8.1351   6.9033   24.112   9.1755   26.174   9.7919 -2.062063 13.41904 
1 1 1   33   10   10 o   89.708   3.3204   85.359   5.9262   85.757   8.0045   84.877   8.8161   90.213   4.4365   89.203   4.9416 1.009506 6.640896 
1 1 1   33   10   11 o   39.203   6.1903   18.653   4.6208   16.370   5.8313   22.507   7.5753   36.498   8.1906   41.908   9.2840 -5.409897 12.38058 
1 1 1   33   10   12 o   51.578   4.7905   30.166   4.8238   29.058   6.1599   31.924   7.7566   51.042   6.0342   52.114   7.4420 -1.071953 9.580931 
1 1 1   33   10   13 o   24.664   7.1394   6.1081   5.0689   4.2733   5.9306   11.082   9.7646   21.281   8.7233   28.047   11.304 -6.766752 14.27885 
1 1 1   33   10   14 o   29.233   6.6636   12.685   5.0965   16.150   5.9450   3.0758   9.8989   35.597   8.4631   22.870   10.295 12.72748 13.32723 
1 1 1   33   10   15 o   28.118   7.2096   11.758   5.1109   12.248   5.8805   10.244   10.334   29.823   9.0608   26.412   11.217 3.411066 14.41912 
1 1 1   33   10   16 o   24.865   9.0382   8.2893   5.8217   8.2893   5.8217  ?   ?    24.865   9.0382  ?   ?       ?      ? 
1 1 1   33   10   17 o   24.265   10.928   8.3897   11.165   8.3897   11.165  ?   ?    24.265   10.928  ?   ?       ?      ? 
1 1 1   33   11    0 o   69.082   4.8934   49.725   6.6926   49.725   6.6926  ?   ?    69.082   4.8934  ?   ?  0.000000 0.000000 
1 1 1   33   11    1 o   27.058   6.2721   8.6248   3.9464   10.631   5.8259   6.9241   5.3645   29.456   9.0327   24.661   8.7044 4.794680 12.54417 
1 1 1   33   11    2 o   24.908   5.9865   6.7824   3.9281   2.0345   5.7658   10.895   5.3660   19.823   8.3963   29.993   8.5355 -10.17058 11.97306 
1 1 1   33   11    3 o   54.105   4.0322   31.194   4.3382   34.765   6.5796   28.448   5.7700   56.751   5.7969   51.459   5.6064 5.291634 8.064480 
1 1 1   33   11    4 o   41.305   5.2939   20.247   4.1361   15.488   6.2446   23.967   5.5206   35.557   8.8140   47.053   5.8664 -11.49537 10.58782 
1 1 1   33   11    5 o   50.803   5.2796   28.587   5.2983   34.748   8.2874   24.328   6.8903   55.297   7.4935   46.310   7.4394 8.987881 10.55923 
1 1 1   33   11    6 o   22.397   9.2556   0.0000   0.0000  ?   ?    4.0797   6.7354  ?   ?    22.397   9.2556      ?      ? 
1 1 1   33   11    7 o   37.837   9.2316   0.0000   0.0000  ?   ?    17.918   6.9336  ?   ?    37.837   9.2316      ?      ? 
1 1 1   33   11    8 o   54.529   4.5866   33.004   4.9996   33.789   7.0341   32.201   7.1074   55.287   6.3614   53.770   6.6092 1.517788 9.173225 
1 1 1   33   11    9 o   37.157   6.8121   17.907   5.0965   18.039   7.5393   17.796   6.9160   36.969   9.9684   37.346   9.2870 -0.3769188 13.62410 
1 1 1   33   11   10 o   29.904   6.9801   11.945   4.8544   10.909   6.7783   13.035   6.9555   28.702   9.8153   31.107   9.9270 -2.404486 13.96012 
1 1 1   33   11   11 o   29.919   6.8010   11.703   4.5296   10.084   5.8003   14.233   7.2516   27.818   9.0796   32.019   10.128 -4.201273 13.60192 
1 1 1   33   11   12 f   22.486   6.4087   5.3169   4.5081   6.8859   5.7420   2.7958   7.2788   23.872   8.9305   21.099   9.1941 2.773569 12.81741 
1 1 1   33   11   13 o   36.348   6.5607   17.230   4.7090   16.075   6.0426   19.014   7.5147   35.443   8.5997   37.252   9.9104 -1.809860 13.12145 
1 1 1   33   11   14 o   29.449   6.9486   13.185   5.0531   14.990   5.9285   8.3897   9.6623   33.578   8.7431   25.320   10.802 8.257921 13.89711 
1 1 1   33   11   15 o   22.407   6.7220   5.3685   4.9720   6.0735   5.7524   3.2862   9.8861   22.445   8.8038   22.369   10.160 0.7614899E-01 13.44391 
1 1 1   33   11   16 o   27.835   7.1978   11.679   4.9453   11.425   5.6954   12.457   9.9692   28.443   8.9734   27.227   11.257 1.216301 14.39550 
1 1 1   33   12    0 f   79.804   5.8852   67.335   9.2914   67.335   9.2914  ?   ?    79.804   5.8852  ?   ?  0.000000 0.000000 
1 1 1   33   12    1 o   53.973   5.1948   32.952   5.5976   35.190   7.9549   30.758   7.8782   55.992   7.1036   51.955   7.5818 4.036968 10.38966 
1 1 1   33   12    2 o   26.058   6.4125   7.9097   4.3260   11.070   5.8951   4.2224   6.3680   29.869   9.0715   22.246   9.0658 7.623009 12.82503 
1 1 1   33   12    3 o   42.952   5.6494   21.787   4.6847   27.262   6.6554   16.411   6.5953   49.545   6.7165   36.359   9.0859 13.18682 11.29890 
1 1 1   33   12    4 o   30.084   6.6339   11.416   4.5118   13.595   6.2600   9.0600   6.5086   32.947   9.1692   27.221   9.5897 5.725742 13.26788 
1 1 1   33   12    5 o   28.394   6.4474   9.3950   4.5186   4.1436   6.2249   15.244   6.5696   21.992   8.9630   34.797   9.2705 -12.80497 12.89486 
1 1 1   33   12    6 o   32.147   6.6676   13.171   4.5757   12.019   6.4252   14.358   6.5178   30.680   9.5018   33.613   9.3565 -2.933088 13.33523 
1 1 1   33   12    7 o   32.784   6.1769   13.665   4.1389   15.011   5.3584   11.674   6.5166   35.485   7.7635   30.083   9.6096 5.401688 12.35383 
1 1 1   33   12    8 f   30.421   7.9439   12.149   5.8333   14.816   11.811   11.288   6.7087   31.494   12.533   29.349   9.7647 2.145077 15.88779 
1 1 1   33   12    9 o   92.799   4.8236   0.0000   0.0000  ?   ?    92.139   8.9526  ?   ?    92.799   4.8236      ?      ? 
1 1 1   33   12   10 o   34.971   7.0948   16.835   5.2063   16.760   7.8718   16.894   6.9413   34.387   10.490   35.555   9.5549 -1.167770 14.18957 
1 1 1   33   12   11 o   24.907   9.7416   0.0000   0.0000  ?   ?    7.6405   7.0329  ?   ?    24.907   9.7416      ?      ? 
1 1 1   33   12   12 f   21.992   9.4255   0.0000   0.0000  ?   ?    3.9723   7.4163  ?   ?    21.992   9.4255      ?      ? 
1 1 1   33   12   13 o   19.586   6.0383   1.1208   4.3810  -1.9548   5.5269   6.3201   7.1860   15.876   7.3469   23.296   9.5847 -7.420294 12.07662 
1 1 1   33   12   14 o   18.238   5.8935  -0.8700   5.0325   3.0846   5.8697 -11.8428   9.7774   19.723   8.4169   16.753   8.2516 2.969400 11.78701 
1 1 1   33   12   15 o   27.109   7.1520   10.771   4.9615   10.610   5.7834   11.223   9.6559   27.502   9.0664   26.716   11.064 0.7861481 14.30405 
1 1 1   33   13    1 o   21.254   6.3207   2.3782   4.6221  -0.4784   6.1662   6.0416   6.9829   18.272   8.1788   24.236   9.6391 -5.963989 12.64143 
1 1 1   33   13    2 o   22.029   6.4746   3.7752   4.7353   5.1762   6.1969   1.8090   7.3410   22.934   9.0933   21.125   9.2191 1.809315 12.94917 
1 1 1   33   13    3 o   23.570   6.3137   5.2415   4.4551   9.8280   6.1855   0.2976   6.4220   28.050   9.3763   19.090   8.4579 8.959593 12.62734 
1 1 1   33   13    4 o   44.091   5.5805   22.631   4.7513   17.407   6.4512   28.823   7.0239   37.579   8.7406   50.602   6.9404 -13.02219 11.16095 
1 1 1   33   13    5 o   21.125   6.4294   1.5517   4.8206  -1.2223   6.0860   6.2226   7.8974   17.581   7.9819   24.669   10.082 -7.087839 12.85884 
1 1 1   33   13    6 o   44.225   5.9257   23.375   4.9027   22.812   6.1014   24.402   8.2363   44.962   6.7850   43.487   9.7168 1.474636 11.85131 
1 1 1   33   13    7 o   65.299   3.9244   46.762   5.0837   51.549   7.0645   41.620   7.3213   69.204   5.1041   61.394   5.9626 7.810230 7.848886 
1 1 1   33   13    8 o   27.284   7.4481   10.032   5.8537   5.0549   11.491   11.777   6.8025   25.048   11.190   29.520   9.8328 -4.471357 14.89616 
1 1 1   33   13    9 o   41.327   5.8300   20.693   4.7199   16.503   6.3063   26.030   7.1168   35.781   8.8501   46.874   7.5914 -11.09325 11.65991 
1 1 1   33   13   10 o   42.587   5.7782   22.172   4.7042   20.704   6.1974   24.169   7.2260   41.266   7.7935   43.908   8.5330 -2.642021 11.55644 
1 1 1   33   13   11 o   30.437   6.7811   12.651   4.5926   12.909   5.9547   12.274   7.2152   31.275   9.0213   29.599   10.127 1.675808 13.56215 
1 1 1   33   13   12 o   20.045   5.9989   3.3720   4.1069   4.5064   4.9746   0.9439   7.2781   20.573   8.1504   19.517   8.8045 1.055998 11.99786 
1 1 1   33   13   13 o   30.651   6.7539   13.546   5.1893   20.034   7.1300   6.2375   7.5670   38.143   9.3957   23.160   9.7048 14.98266 13.50783 
1 1 1   33   13   14 o   27.142   7.0230   10.783   5.7955   16.492   7.3986   1.7182   9.3234   33.175   10.180   21.108   9.6775 12.06775 14.04609 
1 1 1   33   13   15 o   32.031   7.3824   16.005   5.0952   14.672   5.9612   19.619   9.8157   31.938   8.9669   32.123   11.730 -0.1852551 14.76490 
1 1 1   33   14    0 o   23.438   8.0474   9.6427   6.2066   15.245   7.0405  -9.8925   13.147   31.709   11.923   15.167   10.811 0.000000 0.000000 
1 1 1   33   14    1 o   28.890   6.3456   10.206   4.2009   14.301   6.1833   6.6957   5.7251   33.639   9.0082   24.141   8.9398 9.498484 12.69123 
1 1 1   33   14    2 o   61.952   4.2867   40.917   5.2085   35.694   6.6187   49.411   8.4409   57.176   5.7881   66.729   6.3248 -9.552979 8.573479 
1 1 1   33   14    3 o   19.732   6.1516   1.1057   4.6964   2.0097   6.0232  -0.2962   7.5009   19.747   8.4800   19.716   8.9140 0.3111076E-01 12.30324 
1 1 1   33   14    4 f   20.248   6.1489   2.2468   4.4638   1.3691   6.0471   3.2977   6.6169   19.223   8.3784   21.274   9.0020 -2.050968 12.29773 
1 1 1   33   14    5 o   36.096   6.1848   16.951   4.5419   21.198   6.1898   11.998   6.6852   42.185   7.6152   30.007   9.7476 12.17825 12.36959 
1 1 1   33   14    6 o   44.631   5.5540   23.944   4.8223   25.118   6.6417   22.636   7.0130   46.602   7.1259   42.660   8.5211 3.942383 11.10796 
1 1 1   33   14    7 o   33.791   6.4714   14.675   4.6022   10.327   6.1641   20.151   6.9178   27.944   9.3600   39.638   8.9392 -11.69350 12.94288 
1 1 1   33   14    8 o   24.191   7.3596   5.5676   5.7960   7.0980   11.702   5.0701   6.6719   25.923   11.460   22.458   9.2370 3.465237 14.71911 
1 1 1   33   14    9 o   32.898   8.0511   16.072   6.1582   17.374   11.779   15.582   7.2242   32.264   12.610   33.532   10.014 -1.267902 16.10216 
1 1 1   33   14   10 o   59.968   4.8398   40.944   5.4731   39.541   6.6974   43.765   9.4960   59.799   5.5999   60.137   7.8954 -0.3370361 9.679643 
1 1 1   33   14   11 o   25.526   7.0414   7.3528   4.8934   4.1774   5.8653   14.624   8.8757   20.738   8.6076   30.314   11.146 -9.576601 14.08276 
1 1 1   33   14   12 o   21.167   6.2845   4.3904   4.4189   4.2466   5.6328   4.6204   7.1258   20.591   8.4813   21.743   9.2763 -1.151827 12.56907 
1 1 1   33   14   13 o   18.513   5.8705   1.1347   4.3600   1.2880   5.4319   0.8572   7.3101   17.792   7.8439   19.234   8.7364 -1.441353 11.74103 
1 1 1   33   14   14 o   18.888   6.1904   0.4496   5.4200   0.5525   6.7527   0.2633   9.0868   18.133   8.2813   19.642   9.2034 -1.509048 12.38073 
1 1 1   33   15    0 o   59.341   8.1367   47.522   7.1132   52.672   8.5496   35.938   12.821   69.833   6.2147   48.849   15.040 0.000000 0.000000 
1 1 1   33   15    1 o   31.813   6.5566   13.258   4.4252   12.835   6.1947   13.698   6.3236   31.311   9.2564   32.316   9.2884 -1.004961 13.11314 
1 1 1   33   15    2 f   23.663   6.2497   6.3643   4.0584   8.7246   5.8671   4.1988   5.6198   26.198   9.1169   21.128   8.5509 5.070578 12.49941 
1 1 1   33   15    3 o   41.561   5.9817   21.346   4.7554   20.498   6.2303   22.528   7.3602   41.134   7.8544   41.988   9.0240 -0.8537979 11.96345 
1 1 1   33   15    4 o   18.305   5.7463  -0.1598   4.3648   3.1513   6.0569  -3.7371   6.2957   20.447   8.6305   16.164   7.5891 4.283205 11.49258 
1 1 1   33   15    5 o   30.890   6.6929   12.784   4.5206   11.927   6.2429   13.729   6.5546   29.861   9.3898   31.919   9.5399 -2.057947 13.38572 
1 1 1   33   15    6 o   25.292   6.7006   8.1020   4.5828   8.3377   6.2822   7.8339   6.7000   25.547   9.3788   25.038   9.5723 0.5092640 13.40114 
1 1 1   33   15    7 o   65.086   3.8495   46.520   4.9754   47.378   6.7064   45.470   7.4203   66.132   5.0704   64.039   5.7936 2.093620 7.699040 
1 1 1   33   15    8 o   20.488   6.0223   1.2920   4.3799  -4.0130   5.7569   8.5824   6.7488   15.223   7.1778   25.753   9.6723 -10.52955 12.04466 
1 1 1   33   15    9 o   28.359   7.4412   12.189   5.8846   6.4394   11.645   14.161   6.8195   25.008   11.216   31.710   9.7825 -6.702618 14.88244 
1 1 1   33   15   10 o   25.522   6.7011   8.9947   4.6886   10.872   6.1845   6.4569   7.1900   27.819   9.3755   23.226   9.5769 4.593529 13.40213 
1 1 1   33   15   11 o   53.178   4.5833   32.439   4.8347   29.734   6.3618   36.135   7.4383   50.840   6.2567   55.517   6.6991 -4.676819 9.166526 
1 1 1   33   15   12 o   22.846   6.5145   6.1162   4.5573   3.9649   5.9349   9.2074   7.1141   20.327   8.5596   25.366   9.8229 -5.039074 13.02904 
1 1 1   33   16    0 o   30.751   7.9196   17.793   6.2065   22.937   7.2195   3.2222   12.150   42.715   9.7112   18.787   12.513 0.000000 0.000000 
1 1 1   33   16    1 f   19.813   5.9232   1.7901   4.2476  -2.2301   5.8835   6.1666   6.1387   16.407   7.5879   23.219   9.0972 -6.812920 11.84632 
1 1 1   33   16    2 o   60.518   3.9602   40.360   4.7888   42.169   6.7691   38.547   6.7755   62.017   5.4575   59.019   5.7401 2.997921 7.920381 
1 1 1   33   16    3 o   20.240   5.9597   3.2746   3.9337   4.3353   6.1667   2.5469   5.1078   21.500   8.8680   18.981   7.9643 2.519182 11.91937 
1 1 1   33   16    4 o   19.861   6.1534   1.8405   4.6791   3.1167   6.0546  -0.0521   7.3730   20.352   8.6115   19.370   8.7919 0.9819698 12.30678 
1 1 1   33   16    5 o   21.449   6.1688   3.9993   4.4064   7.3553   5.8956  -0.2479   6.6324   24.413   9.0657   18.485   8.3683 5.928589 12.33756 
1 1 1   33   16    6 o   30.655   6.7840   12.813   4.6003   12.617   6.1590   13.062   6.9188   30.672   9.2638   30.638   9.9133 0.3364754E-01 13.56798 
1 1 1   33   16    7 o   36.180   5.9938   17.694   4.6035   23.805   6.2168   10.276   6.8496   45.142   6.8859   27.218   9.8126 17.92341 11.98756 
1 1 1   33   16    8 o   16.688   5.4386  -2.1695   4.3719   1.4522   5.8915  -6.6079   6.5221   18.501   8.1610   14.875   7.1912 3.625403 10.87730 
1 1 1   33   16    9 o   28.148   6.8909   12.327   5.7984  -1.1293   11.395   17.029   6.7356   21.311   10.063   34.986   9.4168 -13.67505 13.78185 
1 1 1   33   16   10 o   24.327   6.5284   7.6708   4.3658   6.1123   5.8357   9.6518   6.5793   22.462   8.8501   26.192   9.5997 -3.730568 13.05672 
1 1 1   33   16   11 o   30.954   6.7024   14.025   4.5233   14.086   5.9239   13.940   7.0049   31.700   8.9514   30.209   9.9780 1.490755 13.40478 
1 1 1   33   17    0 o   50.630   7.8414   26.653   6.3073   19.037   7.2131   51.394   13.000   36.887   11.222   64.372   10.955 0.000000 0.000000 
1 1 1   33   17    1 o   49.483   4.6472   27.932   4.5692   31.988   6.5983   24.195   6.3335   53.277   6.1924   45.689   6.9311 7.588326 9.294397 
1 1 1   33   17    2 o   21.053   6.0153   3.0738   4.2792  -2.0071   5.9834   8.3931   6.1223   16.608   7.6701   25.497   9.2685 -8.888973 12.03066 
1 1 1   33   17    3 o   37.712   5.8327   17.952   4.4178   23.375   6.3229   12.780   6.1751   44.671   7.0772   30.754   9.2733 13.91672 11.66541 
1 1 1   33   17    4 o   43.749   5.7372   22.982   4.8524   18.712   6.2430   29.498   7.7119   38.292   8.3819   49.206   7.8364 -10.91369 11.47450 
1 1 1   33   17    5 o   36.935   6.6466   19.423   4.9891   21.761   6.3889   15.769   7.9869   41.680   7.9495   32.191   10.654 9.489552 13.29327 
1 1 1   33   17    6 o   37.831   6.1261   19.013   4.5324   20.293   6.1190   17.457   6.7463   40.152   7.9014   35.511   9.3641 4.640472 12.25225 
1 1 1   33   17    7 o   24.278   6.5178   7.6179   4.3715   6.0807   5.9333   9.4431   6.4655   22.503   8.9056   26.053   9.5195 -3.550205 13.03568 
1 1 1   33   17    8 o   17.809   5.6940   0.1722   4.2812  -0.2786   5.6445   0.7828   6.5693   16.978   7.7012   18.639   8.3891 -1.661743 11.38800 
1 1 1   33   17    9 o   26.229   6.3740   9.3630   3.8983   8.7765   4.7716   10.540   6.7601   25.665   8.2254   26.792   9.7394 -1.126802 12.74805 
1 1 1   33   17   10 o   21.050   6.6944   3.9279   5.7099  -0.5583   11.542   5.3815   6.5701   20.714   9.9076   21.385   9.0057 -0.6705971 13.38888 
1 1 1   33   18    0 o   16.932   7.7995   3.5662   5.9219   5.0191   6.7591  -1.2329   12.284   17.321   10.564   16.543   11.477 0.000000 0.000000 
1 1 1   33   18    1 o   46.737   4.7740   25.662   4.4603   24.802   6.1994   26.585   6.4221   45.928   6.7491   47.546   6.7536 -1.618240 9.547915 
1 1 1   33   18    2 o   18.760   5.7837   1.6524   4.1830   3.9617   5.8272  -0.8025   6.0082   20.438   8.5374   17.081   7.8052 3.357008 11.56750 
1 1 1   33   18    3 o   15.404   5.1242  -3.7447   4.1158  -6.3903   5.6915  -0.8448   5.9589   13.807   6.6824   17.000   7.7702 -3.192640 10.24844 
1 1 1   33   18    4 o   19.273   5.8540   2.6052   4.0617   3.4930   5.8737   1.7916   5.6227   20.074   8.4872   18.473   8.0650 1.601156 11.70798 
1 1 1   33   18    5 o   43.168   5.8430   23.786   4.7810   24.196   6.1027   23.136   7.6927   45.397   6.7214   40.938   9.5596 4.459484 11.68605 
1 1 1   33   18    6 o   25.718   6.5662   9.1968   4.3576   9.9791   5.9172   8.2698   6.4413   26.759   9.1707   24.677   9.3998 2.081644 13.13232 
1 1 1   33   18    7 o   16.381   5.3710  -1.6259   4.2330  -0.5673   5.5384  -3.1129   6.5642   16.495   7.5223   16.267   7.6684 0.2281704 10.74198 
1 1 1   33   18    8 o   24.852   6.2948   7.8051   4.2487   3.0401   5.5973   14.283   6.5263   18.962   8.1597   30.742   9.5874 -11.78019 12.58961 
1 1 1   33   19    0 o   14.164   6.9965  -2.0076   5.7842  -1.8800   6.5992  -2.4306   12.015   12.388   8.5332   15.941   11.090 0.000000 0.000000 
1 1 1   33   19    1 o   42.757   5.1677   22.303   4.3248   21.311   6.0582   23.335   6.1759   41.336   7.6133   44.178   6.9898 -2.841934 10.33539 
1 1 1   33   19    2 o   23.423   6.3511   7.0306   4.1850   5.5398   5.7368   8.7265   6.1185   21.726   8.7027   25.120   9.2525 -3.394005 12.70214 
1 1 1   33   19    3 o   19.780   5.6412   1.2611   4.1269   9.3475   5.8458  -6.7734   5.8270   25.806   9.0886   13.754   6.6849 12.05177 11.28230 
1 1 1   33   19    4 o   22.009   7.0111   3.2257   5.3641   10.820   11.645   1.1802   6.0435   25.904   11.444   18.115   8.1031 7.789244 14.02228 
1 1 1   33   19    5 o   25.855   6.6574   10.095   4.5552   11.298   5.7930   8.1467   7.3730   27.853   9.0739   23.857   9.7440 3.996254 13.31472 
1 1 1   34    0    0 o   14.265   7.0939  -7.9580   7.1859  -5.4130   9.1891 -11.9643   11.529   14.272   9.9089   14.257   10.154 0.000000 0.000000 
1 1 1   34    0    1 o   43.562   6.8168   22.868   5.1749   20.264   7.2912   25.511   7.3458   39.967   10.584   47.156   8.5939 0.000000 0.000000 
1 1 1   34    0    2 o   28.881   7.8009   12.359   5.1200   19.532   7.2892   5.3737   7.1932   38.850   10.854   18.912   11.208 0.000000 0.000000 
1 1 1   34    0    3 o   18.131   7.6208   3.9743   4.9480   0.4413   6.7989   7.9526   7.2147   14.582   9.5872   21.681   11.849 0.000000 0.000000 
1 1 1   34    0    4 o   48.816   6.2791   27.666   5.3653   21.278   7.3665   34.884   7.8299   41.227   10.341   56.404   7.1253 0.000000 0.000000 
1 1 1   34    0    5 o   13.449   6.5272  -3.0201   5.4350  -6.8486   8.6519  -0.5244   6.9854   12.808   9.0481   14.089   9.4100 0.000000 0.000000 
1 1 1   34    0    6 o   30.866   9.1611   14.936   5.5420   16.997   8.9205   13.641   7.0725   32.215   13.708   29.517   12.157 0.000000 0.000000 
1 1 1   34    0    7 o   63.483   5.0343   42.797   6.0439   49.290   10.167   39.250   7.5160   66.651   7.8086   60.314   6.3562 0.000000 0.000000 
1 1 1   34    0    8 o   51.420   6.7976   31.692   5.9052   30.266   9.8221   32.500   7.3899   48.624   11.653   54.216   7.0022 0.000000 0.000000 
1 1 1   34    0    9 o  107.168   3.9740  120.177   8.0581  120.411   13.621  120.051   9.9948  106.494   6.4439  107.843   4.6527 0.000000 0.000000 
1 1 1   34    0   10 o  100.823   4.3514  108.107   8.6064  104.360   13.026  111.011   11.466   98.774   6.6552  102.873   5.6077 0.000000 0.000000 
1 1 1   34    0   11 o   23.975   9.1849   10.823   6.2155   8.8821   9.7006   12.175   8.0956   22.054   13.040   25.897   12.939 0.000000 0.000000 
1 1 1   34    0   12 o   15.678   10.560  -0.1628   9.1763  -0.1628   9.1763  ?   ?    15.678   10.560  ?   ?  0.000000 0.000000 
1 1 1   34    0   13 o   24.397   13.825   12.169   10.270   12.169   10.270  ?   ?    24.397   13.825  ?   ?  0.000000 0.000000 
1 1 1   34    0   14 o   22.808   13.751   10.436   11.159   10.436   11.159  ?   ?    22.808   13.751  ?   ?  0.000000 0.000000 
1 1 1   34    0   15 o   14.963   10.476  -4.3682   11.069  -4.3682   11.069  ?   ?    14.963   10.476  ?   ?  0.000000 0.000000 
1 1 1   34    0   16 o   21.585   13.385   9.7006   11.216   9.7006   11.216  ?   ?    21.585   13.385  ?   ?  0.000000 0.000000 
1 1 1   34    1    0 o   25.357   8.7348   10.507   4.9711   10.064   6.0210   11.456   8.8109   25.169   11.287   25.544   13.334 0.000000 0.000000 
1 1 1   34    1    1 o   29.367   5.7123   10.004   3.5527   12.944   5.0908   7.2123   4.9603   33.495   7.7474   25.238   8.3965 8.257559 11.42466 
1 1 1   34    1    2 o   21.088   5.7876   3.9137   3.4996   3.2292   4.9492   4.5982   4.9493   20.310   8.1032   21.866   8.2657 -1.555696 11.57512 
1 1 1   34    1    3 o   29.619   5.7536   9.5632   3.7256   15.819   5.7447   5.0226   4.8943   36.916   8.0058   22.322   8.2659 14.59437 11.50729 
1 1 1   34    1    4 o   43.646   4.6682   21.193   3.9002   19.195   5.8954   22.748   5.2010   41.079   7.4499   46.214   5.6272 -5.134502 9.336313 
1 1 1   34    1    5 o   42.801   4.5009   19.914   3.8194   19.922   5.7777   19.909   5.0903   42.573   6.7855   43.028   5.9151 -0.4544220 9.001809 
1 1 1   34    1    6 o   42.997   4.7513   20.396   4.0835   19.770   5.7943   21.012   5.7557   42.261   6.8555   43.734   6.5803 -1.473671 9.502523 
1 1 1   34    1    7 o   41.079   4.9770   19.092   3.9839   17.538   5.6788   20.598   5.5905   38.865   7.5760   43.294   6.4565 -4.428642 9.954047 
1 1 1   34    1    8 o   36.625   5.9830   16.200   4.2802   16.152   5.7406   16.260   6.4229   36.891   8.0052   36.358   8.8939 0.5327797 11.96601 
1 1 1   34    1    9 o   42.340   5.2328   20.530   4.3156   20.261   5.8282   20.856   6.4212   42.601   6.8405   42.079   7.9206 0.5218620 10.46556 
1 1 1   34    1   10 o   36.366   5.7330   15.676   4.0872   11.889   5.5015   20.341   6.1060   31.048   8.5798   41.683   7.6064 -10.63588 11.46606 
1 1 1   34    1   11 o   26.617   6.9994   8.8522   4.8482   9.7392   5.6344   6.3224   9.5152   27.842   8.9397   25.393   10.773 2.448509 13.99882 
1 1 1   34    1   12 o   28.332   8.1005   10.039   7.2885   16.338   10.788   4.7493   9.8861   32.419   12.218   24.246   10.639 8.172625 16.20097 
1 1 1   34    1   13 o   28.776   11.799   12.041   10.852   12.041   10.852  ?   ?    28.776   11.799  ?   ?       ?      ? 
1 1 1   34    1   14 o   30.381   8.5716   14.465   7.8370   14.631   11.427   14.318   10.769   30.422   12.242   30.340   12.001 0.8154869E-01 17.14318 
1 1 1   34    1   15 o   25.043   7.8379   6.8468   7.7724   8.4537   11.056   5.2768   10.928   25.908   11.310   24.179   10.854 1.728617 15.67575 
1 1 1   34    1   16 o   30.308   12.209   0.0000   0.0000  ?   ?    16.441   11.382  ?   ?    30.308   12.209      ?      ? 
1 1 1   34    1   17 o   23.364   10.666   0.0000   0.0000  ?   ?    5.0690   11.191  ?   ?    23.364   10.666      ?      ? 
1 1 1   34    2    0 o   24.461   11.281   9.6405   6.0272   9.6405   6.0272  ?   ?    24.461   11.281  ?   ?  0.000000 0.000000 
1 1 1   34    2    1 o   53.428   3.7714   30.337   4.0002   27.641   5.8245   32.743   5.5033   50.957   5.7152   55.900   4.9225 -4.942986 7.542839 
1 1 1   34    2    2 o   53.079   3.7870   29.476   3.9996   33.357   6.0194   26.408   5.3518   56.174   5.3578   49.984   5.3535 6.190163 7.573995 
1 1 1   34    2    3 o   21.444   5.8117   3.6403   3.7348  -0.0560   5.3797   7.0791   5.1890   17.817   7.8328   25.071   8.5878 -7.253433 11.62340 
1 1 1   34    2    4 o   31.815   5.8619   12.085   3.9821   16.802   5.5923   7.2338   5.6715   38.284   7.5731   25.346   8.9495 12.93865 11.72375 
1 1 1   34    2    5 o   37.606   5.3456   16.381   3.9318   11.788   5.5593   20.977   5.5615   31.297   8.6143   43.914   6.3323 -12.61649 10.69127 
1 1 1   34    2    6 o   26.880   6.3165   8.6061   3.9674   9.3234   5.7293   7.9452   5.4993   27.769   9.0239   25.992   8.8409 1.776917 12.63294 
1 1 1   34    2    7 o   29.504   6.3763   10.591   4.1445   8.6085   5.6517   12.897   6.0957   26.762   8.9626   32.247   9.0721 -5.484793 12.75265 
1 1 1   34    2    8 o   90.363   2.9904   84.110   5.3476   77.985   6.9826   92.799   8.3164   86.609   4.0311   94.117   4.4181 -7.508141 5.980761 
1 1 1   34    2    9 o   25.144   6.0765   6.4626   4.0376   1.6196   5.4837   12.197   5.9669   19.027   8.1282   31.261   9.0348 -12.23379 12.15300 
1 1 1   34    2   10 o   30.655   6.4302   11.962   4.3078   13.961   5.8576   9.6067   6.3574   33.602   8.6631   27.707   9.5047 5.894995 12.86034 
1 1 1   34    2   11 o   52.583   6.0885   33.301   5.1809   33.230   5.9427   33.527   10.577   55.459   5.3577   49.706   10.935 5.752705 12.17708 
1 1 1   34    2   12 o   29.822   7.1806   12.204   4.9438   12.660   5.6943   10.807   9.9628   31.459   8.7417   28.185   11.394 3.274298 14.36128 
1 1 1   34    2   13 o   26.620   7.9959   8.4004   7.5332   12.597   10.922   4.5920   10.404   29.125   11.872   24.116   10.715 5.008829 15.99185 
1 1 1   34    2   14 o   28.702   8.3385   12.027   7.7027   10.730   10.903   13.320   10.884   27.826   11.654   29.578   11.929 -1.752260 16.67694 
1 1 1   34    2   15 o   27.337   11.623   0.0000   0.0000  ?   ?    11.095   11.120  ?   ?    27.337   11.623      ?      ? 
1 1 1   34    2   16 o   20.239   9.6907   0.0000   0.0000  ?   ?   -3.7824   11.120  ?   ?    20.239   9.6907      ?      ? 
1 1 1   34    2   17 o   22.339   10.338   0.0000   0.0000  ?   ?    3.1545   10.941  ?   ?    22.339   10.338      ?      ? 
1 1 1   34    3    0 o   46.767   8.7686   33.749   6.0702   37.107   6.8654   21.723   12.994   59.068   5.9194   34.466   16.508 0.000000 0.000000 
1 1 1   34    3    1 o   52.459   3.9833   29.284   4.1706   27.107   5.8724   31.499   5.9242   50.380   5.8281   54.537   5.4313 -4.156906 7.966537 
1 1 1   34    3    2 o   50.280   4.2584   27.423   4.1983   33.047   5.9160   21.717   5.9589   55.926   5.2891   44.634   6.6754 11.29242 8.516804 
1 1 1   34    3    3 o  100.520   2.6516  104.004   5.3269  108.990   7.5584   99.083   7.5085  102.975   3.6700   98.066   3.8283 4.908844 5.303284 
1 1 1   34    3    4 o  112.670   2.5647  130.138   5.7701  121.222   7.9309  140.166   8.4105  108.560   3.6528  116.780   3.6010 -8.220459 5.129316 
1 1 1   34    3    5 o   66.423   3.3280   46.300   4.4203   45.523   6.1763   47.115   6.3290   65.864   4.6886   66.982   4.7244 -1.117729 6.656082 
1 1 1   34    3    6 o   67.631   3.2158   47.790   4.3323   54.036   6.3102   42.221   5.9585   71.904   4.3879   63.357   4.7023 8.547714 6.431581 
1 1 1   34    3    7 o   69.149   3.1613   50.133   4.3701   48.590   6.1901   51.667   6.1706   68.032   4.5494   70.267   4.3908 -2.235001 6.322697 
1 1 1   34    3    8 o   59.759   3.7641   38.525   4.4452   41.309   6.0102   35.164   6.6048   62.523   4.8064   56.996   5.7941 5.527328 7.528124 
1 1 1   34    3    9 o   40.234   5.5679   19.107   4.3005   19.102   5.8245   19.112   6.3767   40.536   7.4640   39.932   8.2640 0.6040268 11.13571 
1 1 1   34    3   10 o   38.218   6.8165   19.984   5.1412   21.827   6.0049   14.925   9.9500   44.089   6.8100   32.346   11.810 11.74271 13.63299 
1 1 1   34    3   11 o   44.448   6.6139   23.868   4.9667   22.848   5.6586   27.292   10.366   45.346   6.2394   43.551   11.664 1.794323 13.22785 
1 1 1   34    3   12 o   61.922   5.1701   44.216   5.4135   43.929   6.2330   45.095   10.922   63.968   4.8720   59.876   9.1206 4.092194 10.34026 
1 1 1   34    3   13 o   27.054   7.6430   7.5433   6.4475   1.1437   8.2278   17.726   10.378   20.820   9.3785   33.289   12.071 -12.46945 15.28601 
1 1 1   34    3   14 o   40.286   13.005   0.0000   0.0000  ?   ?    27.324   11.913  ?   ?    40.286   13.005      ?      ? 
1 1 1   34    3   15 o   38.903   12.751   0.0000   0.0000  ?   ?    26.666   11.440  ?   ?    38.903   12.751      ?      ? 
1 1 1   34    3   16 o   22.376   10.318   0.0000   0.0000  ?   ?    2.3513   10.775  ?   ?    22.376   10.318      ?      ? 
1 1 1   34    3   17 o   30.125   12.126   0.0000   0.0000  ?   ?    17.566   11.216  ?   ?    30.125   12.126      ?      ? 
1 1 1   34    4    0 o   43.196   9.4122   23.465   5.9582   21.882   6.6178   30.240   13.691   43.286   8.5913   43.107   16.750 0.000000 0.000000 
1 1 1   34    4    1 o   78.853   2.9966   64.504   4.7229   66.854   6.6675   62.138   6.6911   80.353   4.1489   77.353   4.3250 3.000572 5.993264 
1 1 1   34    4    2 f   62.061   3.4912   40.492   4.3311   41.101   6.0607   39.856   6.1917   62.597   4.8410   61.526   5.0318 1.070881 6.982427 
1 1 1   34    4    3 o   23.520   6.2522   5.7042   3.9958   5.2049   5.5604   6.2375   5.7460   22.880   8.7281   24.161   8.9544 -1.281757 12.50441 
1 1 1   34    4    4 o   70.575   3.1211   51.960   4.4051   51.451   6.1802   52.485   6.2805   70.233   4.3998   70.916   4.4281 -0.6831818 6.242275 
1 1 1   34    4    5 o   99.813   2.6397  102.730   5.2646  109.136   7.5686   96.727   7.3278  102.869   3.6788   96.757   3.7867 6.112122 5.279441 
1 1 1   34    4    6 o   55.716   3.7889   33.211   4.2076   36.322   5.9689   30.138   5.9322   58.479   5.1035   52.953   5.6014 5.526390 7.577702 
1 1 1   34    4    7 o   55.824   3.7176   33.354   4.0831   40.805   5.8758   26.397   5.6781   62.214   4.7222   49.434   5.7431 12.78011 7.435242 
1 1 1   34    4    8 o   22.623   6.2246   5.0387   4.1387   6.7008   5.5044   2.8769   6.2776   24.289   8.7924   20.958   8.8133 3.330982 12.44912 
1 1 1   34    4    9 o   32.098   7.2369   11.437   4.6714   8.8159   5.3679   19.619   9.4832   26.887   8.7346   37.309   11.541 -10.42233 14.47388 
1 1 1   34    4   10 o   34.149   7.2431   14.123   4.8722   12.015   5.6831   19.970   9.4640   30.955   8.7762   37.344   11.525 -6.388422 14.48612 
1 1 1   34    4   11 o   31.576   7.3141   13.181   4.9668   12.603   5.7782   14.816   9.7198   31.440   8.8286   31.712   11.664 -0.2723160 14.62819 
1 1 1   34    4   12 o   24.753   6.9874   7.2000   4.8861   7.7327   5.5572   5.3855   10.257   24.914   8.8526   24.592   10.813 0.3222351 13.97480 
1 1 1   34    4   13 o   41.412   6.9786   23.469   5.4452   24.093   6.4397   21.902   10.199   45.535   7.0711   37.289   12.033 8.246601 13.95715 
1 1 1   34    4   14 o   29.290   8.1682   12.281   7.6657   4.0440   11.210   19.516   10.506   24.053   10.885   34.527   12.182 -10.47449 16.33638 
1 1 1   34    4   15 o   29.721   11.982   0.0000   0.0000  ?   ?    15.283   10.973  ?   ?    29.721   11.982      ?      ? 
1 1 1   34    4   17 o   19.893   9.6613   0.0000   0.0000  ?   ?   -4.6534   12.131  ?   ?    19.893   9.6613      ?      ? 
1 1 1   34    5    0 o   30.797   9.1601   15.689   5.6488   16.355   6.3279   13.077   12.533   35.321   10.326   26.273   15.132 0.000000 0.000000 
1 1 1   34    5    1 o   45.564   4.7238   23.003   4.1075   17.645   5.6881   28.843   5.9378   39.223   7.5193   51.906   5.7199 -12.68300 9.447536 
1 1 1   34    5    2 o   87.327   2.8063   78.886   4.9000   81.345   6.9646   76.476   6.8952   88.706   3.9256   85.948   4.0113 2.757744 5.612569 
1 1 1   34    5    3 o   33.341   5.8666   13.265   3.9290   11.028   5.4891   15.615   5.6262   30.204   8.6448   36.479   7.9331 -6.275003 11.73317 
1 1 1   34    5    4 o   22.221   6.0055   4.7556   3.8175   6.6667   5.2735   2.6513   5.5335   24.307   8.6250   20.135   8.3591 4.172802 12.01109 
1 1 1   34    5    5 o   38.063   6.1591   16.994   4.4559   15.235   5.5684   20.125   7.4300   35.885   7.9684   40.240   9.3938 -4.355446 12.31823 
1 1 1   34    5    6 o   29.073   6.2792   10.851   4.3371   14.123   5.4620   5.2692   7.1352   34.408   8.0685   23.738   9.6236 10.66983 12.55847 
1 1 1   34    5    7 o   39.776   5.0151   18.017   3.8580   21.746   5.5431   14.513   5.3730   44.560   6.2198   34.992   7.8689 9.568253 10.03018 
1 1 1   34    5    8 o   37.401   5.9804   18.047   4.4354   21.628   5.6064   12.056   7.2517   44.326   6.3240   30.477   10.152 13.84904 11.96078 
1 1 1   34    5    9 o   19.757   6.2706   0.5748   4.6967   1.6422   5.3799  -2.8456   9.6303   18.843   8.0503   20.670   9.6164 -1.827484 12.54124 
1 1 1   34    5   10 o   40.066   6.7009   20.018   4.8302   19.546   5.5735   21.441   9.6814   41.676   6.6866   38.456   11.615 3.220432 13.40179 
1 1 1   34    5   11 o   32.809   7.4233   15.186   5.4015   15.585   6.4673   14.266   9.8221   34.622   9.1862   30.997   11.663 3.624496 14.84659 
1 1 1   34    5   12 o   21.974   6.8023   3.2718   5.3212   3.1540   6.3055   3.5631   9.9181   20.614   8.7583   23.333   10.410 -2.718779 13.60462 
1 1 1   34    5   13 f   34.706   9.0927   15.794   6.3870   15.794   6.3870  ?   ?    34.706   9.0927  ?   ?       ?      ? 
1 1 1   34    5   14 o   27.505   11.767   10.858   11.523   10.858   11.523  ?   ?    27.505   11.767  ?   ?       ?      ? 
1 1 1   34    5   15 o   28.828   8.2556   12.311   7.9514   22.797   11.677   3.2446   10.858   34.875   12.788   22.782   10.445 12.09300 16.51125 
1 1 1   34    5   16 f   29.358   11.936   0.0000   0.0000  ?   ?    15.226   11.012  ?   ?    29.358   11.936      ?      ? 
1 1 1   34    6    0 o   31.501   8.2930   17.425   5.7981   20.385   6.5989   7.4050   12.143   40.990   9.2429   22.012   13.772 0.000000 0.000000 
1 1 1   34    6    1 o   61.050   3.5803   39.456   4.3680   39.599   6.0657   39.302   6.2953   61.238   4.9526   60.862   5.1718 0.3762932 7.160676 
1 1 1   34    6    2 o   32.762   6.2880   13.479   4.2839   15.343   5.5683   10.776   6.7056   36.101   7.9277   29.422   9.7625 6.678572 12.57594 
1 1 1   34    6    3 o   32.404   5.6774   12.619   3.6949   10.370   5.3661   14.647   5.0950   29.250   8.6050   35.557   7.4084 -6.306770 11.35473 
1 1 1   34    6    4 o   20.084   5.7911   3.0214   3.6690   3.1585   5.3911   2.9031   5.0077   20.413   8.3339   19.756   8.0433 0.6569862 11.58230 
1 1 1   34    6    5 o   42.186   4.6489   20.002   3.7794   18.005   5.5638   21.713   5.1501   39.530   7.3126   44.842   5.7425 -5.311893 9.297850 
1 1 1   34    6    6 o   61.147   3.3667   39.451   4.1123   39.850   5.9741   39.091   5.6693   61.368   4.8674   60.926   4.6527 0.4428329 6.733428 
1 1 1   34    6    7 o   29.752   7.2756   10.510   5.5548   17.168   8.3469   5.2172   7.4420   35.694   10.785   23.810   9.7680 11.88321 14.55113 
1 1 1   34    6    8 o   55.747   4.3282   33.574   4.6161   32.328   5.7176   35.905   7.8230   54.969   5.2007   56.525   6.9200 -1.555538 8.656396 
1 1 1   34    6    9 o   74.495   4.2241   59.477   5.4100   58.124   6.2241   63.658   10.941   74.489   4.1779   74.502   7.3429 -0.1368713E-01 8.448199 
1 1 1   34    6   10 o   62.976   5.2976   42.916   6.6724   42.916   6.6724  ?   ?    62.976   5.2976  ?   ?       ?      ? 
1 1 1   34    6   11 o   36.074   7.7619   18.199   5.5612   17.562   6.2764   20.527   11.996   37.302   8.5855   34.846   12.933 2.455322 15.52374 
1 1 1   34    6   12 o   21.352   6.8335  -0.4861   5.5336  -3.7434   6.4686   8.4025   10.685   16.347   7.6787   26.358   11.306 -10.01077 13.66692 
1 1 1   34    6   13 o   32.685   7.2506   16.006   5.4374   17.674   6.3324   11.325   10.609   37.197   8.6650   28.174   11.628 9.023323 14.50129 
1 1 1   34    6   14 o   28.845   8.2607   13.425   7.6532   8.9653   11.587   16.875   10.193   26.060   11.476   31.631   11.886 -5.570812 16.52147 
1 1 1   34    6   15 o   69.492   6.4567   63.834   8.9427   60.851   12.853   66.632   12.450   67.059   9.5834   71.924   8.6552 -4.864388 12.91335 
1 1 1   34    6   16 o   26.941   8.1765   12.172   7.9067   11.709   11.824   12.546   10.634   26.625   11.659   27.257   11.467 -0.6313992 16.35309 
1 1 1   34    7    0 o   27.650   10.516   13.859   7.7827   10.660   9.8669   19.126   12.661   24.045   13.578   31.254   16.063 0.000000 0.000000 
1 1 1   34    7    1 o   55.207   4.4915   32.602   4.8176   30.154   6.0466   36.856   7.9720   52.898   5.7154   57.515   6.9303 -4.617088 8.983033 
1 1 1   34    7    2 o   27.969   6.6741   8.1107   4.9083   1.8347   6.5380   16.216   7.4301   20.457   8.8111   35.481   10.027 -15.02395 13.34816 
1 1 1   34    7    3 o   36.618   6.2807   16.612   4.4692   17.202   5.6416   15.619   7.3234   38.427   7.6114   34.809   9.9927 3.618214 12.56139 
1 1 1   34    7    4 o   30.317   6.6911   11.394   4.3991   10.903   5.5446   12.229   7.2269   29.819   8.7389   30.816   10.135 -0.9974213 13.38220 
1 1 1   34    7    5 o   51.249   7.0992   31.264   5.3611   30.347   5.8737   35.842   13.122   53.126   5.5280   49.372   13.078 3.754566 14.19845 
1 1 1   34    7    6 o   37.215   6.9725   19.701   5.1628   21.537   5.7454   12.003   11.766   44.126   6.5102   30.304   12.332 13.82224 13.94494 
1 1 1   34    7    7 o   27.929   7.6865   5.2523   4.9189   2.1915   5.3880   20.571   12.054   19.374   8.1570   36.483   13.030 -17.10928 15.37297 
1 1 1   34    7    8 o   29.975   7.3231   12.578   5.6261   14.868   6.3936   4.7231   11.843   34.226   9.1578   25.724   11.430 8.501280 14.64623 
1 1 1   34    7    9 o   60.590   4.1604   40.377   5.0231   40.780   6.8512   39.909   7.3864   61.174   5.5997   60.006   6.1547 1.168568 8.320881 
1 1 1   34    7   10 o   27.287   7.2498   9.8292   5.2379   10.425   6.1934   8.3322   9.8157   28.187   9.3822   26.387   11.055 1.800022 14.49954 
1 1 1   34    7   11 o   24.454   6.8839   7.1310   5.1670   9.0377   6.1180   2.3877   9.6495   26.369   9.2967   22.540   10.155 3.828577 13.76771 
1 1 1   34    7   12 o   46.015   6.6765   26.847   5.5191   25.848   6.5495   29.294   10.251   47.301   6.9233   44.729   11.418 2.571739 13.35298 
1 1 1   34    7   13 o   23.850   6.8884   6.6229   5.2343   8.2647   6.2137   2.6109   9.7134   25.263   9.3218   22.437   10.144 2.825388 13.77676 
1 1 1   34    7   14 o   25.641   6.9979   9.1068   5.7116   13.314   7.0277   0.9215   9.8029   30.092   9.9942   21.190   9.7980 8.902536 13.99586 
1 1 1   34    7   15 o   23.777   7.6299   5.2282   7.8671   4.9251   12.022   5.4552   10.404   23.933   10.980   23.621   10.597 0.3123627 15.25974 
1 1 1   34    7   16 f   31.391   8.6146   19.917   7.9568   16.600   11.939   22.567   10.673   28.684   12.113   34.098   12.253 -5.413479 17.22923 
1 1 1   34    8    0 o   49.304   9.8833   33.306   8.0638   32.152   9.8541   35.644   14.030   50.806   11.082   47.801   16.368 0.000000 0.000000 
1 1 1   34    8    1 f   50.934   5.5711   29.904   5.6613   28.332   8.0981   31.407   7.9177   49.338   8.2067   52.530   7.5363 -3.191795 11.14213 
1 1 1   34    8    2 o   26.067   5.8109   8.1003   3.3824   7.7013   5.0766   8.4189   4.5359   25.510   8.4943   26.624   7.9317 -1.114632 11.62174 
1 1 1   34    8    3 o   86.886   4.7292   82.657   6.2875   82.113   6.9660   85.048   14.605   88.956   3.9154   84.816   8.6100 4.139275 9.458436 
1 1 1   34    8    4 o   66.273   6.0668   53.539   5.7365   54.812   6.3790   48.158   13.115   72.309   4.4110   60.237   11.303 12.07262 12.13354 
1 1 1   34    8    5 o   48.635   5.5037   28.139   5.0193   34.516   6.9003   20.972   7.3147   56.137   6.1459   41.133   9.1319 15.00426 11.00745 
1 1 1   34    8    6 o   31.630   6.7571   12.862   4.6384   13.419   6.3768   12.237   6.7592   32.486   9.3241   30.775   9.7824 1.710567 13.51425 
1 1 1   34    8    7 o   46.060   5.0749   24.173   4.5176   29.120   6.6390   19.908   6.1650   51.143   6.4906   40.977   7.8032 10.16589 10.14974 
1 1 1   34    8    8 o   27.403   7.6655   8.8368   5.5170   8.2381   6.2284   11.018   11.888   25.867   9.3539   28.939   12.147 -3.071787 15.33107 
1 1 1   34    8    9 o   29.258   7.3377   12.263   5.5815   14.146   6.3453   5.8249   11.734   32.877   9.2580   25.639   11.387 7.238276 14.67535 
1 1 1   34    8   10 o   68.105   5.5266   50.894   7.5277   50.894   7.5277  ?   ?    68.105   5.5266  ?   ?       ?      ? 
1 1 1   34    8   11 o   44.586   6.5366   26.774   5.8097   36.622   8.0700   16.178   8.3706   55.988   7.2068   33.184   10.907 22.80404 13.07321 
1 1 1   34    8   12 o   24.476   6.0589   5.3456   5.3311   14.543   6.2961 -17.9497   10.020   33.098   9.1904   15.854   7.8978 17.24461 12.11772 
1 1 1   34    8   13 o   29.326   7.6265   11.217   5.3102   8.3212   6.1712   19.478   10.423   25.018   9.2781   33.634   12.107 -8.615906 15.25301 
1 1 1   34    8   14 o   27.160   7.3462   10.383   5.1553   9.8301   5.9305   12.092   10.430   26.695   9.1778   27.626   11.473 -0.9309673 14.69231 
1 1 1   34    8   15 o   26.752   8.0719   11.183   7.6917   15.699   11.299   7.2835   10.500   29.244   12.023   24.261   10.773 4.983105 16.14384 
1 1 1   34    9    0 o   27.163   15.647   0.0000   0.0000  ?   ?    15.059   13.403  ?   ?    27.163   15.647 0.000000 0.000000 
1 1 1   34    9    1 o   74.934   5.6569   61.064   7.4844   74.433   14.925   56.573   8.6507   77.818   9.5897   72.049   6.0033 5.768394 11.31385 
1 1 1   34    9    2 o   29.086   7.9881   10.642   6.3060   8.4473   13.058   11.309   7.2014   28.495   12.365   29.676   10.117 -1.180441 15.97613 
1 1 1   34    9    3 o   19.358   5.9365  -0.9994   4.4153  -5.7360   5.7343   5.8979   6.9198   14.658   7.0041   24.059   9.5870 -9.401095 11.87302 
1 1 1   34    9    4 o   60.138   4.2236   39.286   5.0543   34.291   6.9210   44.995   7.3987   55.871   6.1938   64.405   5.7439 -8.534485 8.447186 
1 1 1   34    9    5 o   34.701   6.3326   15.505   4.8073   22.207   6.6559   8.1957   6.9507   43.227   7.9999   26.176   9.8189 17.05088 12.66527 
1 1 1   34    9    6 o   54.258   4.5996   32.949   4.9491   37.365   6.9974   28.530   7.0008   58.330   5.9981   50.186   6.9749 8.144253 9.199273 
1 1 1   34    9    7 o   47.631   5.3157   26.683   4.8933   29.176   6.7570   23.935   7.0958   50.897   6.6379   44.364   8.3046 6.533085 10.63143 
1 1 1   34    9    8 o   31.173   7.0308   13.161   5.0409   15.929   7.1556   10.435   7.1026   34.344   9.8835   28.002   10.002 6.341967 14.06164 
1 1 1   34    9    9 f   20.370   6.1207   1.7912   4.7081   6.6113   6.4240  -3.8021   6.9201   23.821   9.3117   16.920   7.9463 6.901350 12.24141 
1 1 1   34    9   10 o   33.566   8.0850   14.213   5.6801   10.942   6.4578   25.393   11.939   28.499   9.5804   38.633   13.026 -10.13425 16.17000 
1 1 1   34    9   11 o   48.542   6.9001   27.220   6.6989   27.220   6.6989  ?   ?    48.542   6.9001  ?   ?       ?      ? 
1 1 1   34    9   12 o   43.612   7.8302   23.475   6.5818   23.475   6.5818  ?   ?    43.612   7.8302  ?   ?       ?      ? 
1 1 1   34    9   13 o   26.099   6.8827   9.8278   5.1934   12.528   6.3203   4.2147   9.1123   29.743   9.4600   22.455   9.9998 7.287632 13.76545 
1 1 1   34    9   14 o   23.074   6.9552   3.9402   5.1012   0.5974   5.9680   13.007   9.8285   17.895   8.0272   28.254   11.360 -10.35924 13.91030 
1 1 1   34    9   15 o   43.058   8.4747   33.788   8.1432   23.967   11.689   43.049   11.350   33.893   12.730   52.222   11.191 -18.32898 16.94944 
1 1 1   34   10    0 o   18.355   8.3151   3.6821   6.7512   6.3620   7.7950  -4.3624   13.505   19.644   11.656   17.066   11.862 0.000000 0.000000 
1 1 1   34   10    1 o   55.636   4.5823   34.325   5.0983   35.008   7.2479   33.656   7.1728   56.212   6.4469   55.060   6.5136 1.151997 9.164570 
1 1 1   34   10    2 o   77.271   5.6285   70.901   7.1153   65.673   14.561   72.541   8.1553   71.967   10.116   82.575   4.9381 -10.60863 11.25707 
1 1 1   34   10    3 o   22.577   6.6012   2.7053   5.8481 -21.3836   12.828   9.0258   6.5707   18.181   9.0401   26.974   9.6219 -8.793678 13.20249 
1 1 1   34   10    4 f   45.450   7.4707   0.0000   0.0000  ?   ?    23.796   6.7909  ?   ?    45.450   7.4707      ?      ? 
1 1 1   34   10    5 o   28.651   9.8826   0.0000   0.0000  ?   ?    10.721   6.8811  ?   ?    28.651   9.8826      ?      ? 
1 1 1   34   10    6 o   24.062   6.2331   5.0351   4.4676  -1.3570   6.0761   12.557   6.5915   17.344   7.9014   30.780   9.6423 -13.43554 12.46619 
1 1 1   34   10    7 o   71.155   3.8360   55.276   5.4398   56.208   7.4416   54.206   7.9719   72.079   5.1621   70.231   5.6755 1.847466 7.671961 
1 1 1   34   10    8 o   20.443   6.2565   2.5414   4.6801   2.5146   6.2617   2.5754   7.0446   20.082   8.6358   20.804   9.0553 -0.7217388 12.51301 
1 1 1   34   10    9 o   39.544   6.2366   20.540   4.9519   25.162   6.7017   14.981   7.3492   46.396   7.2222   32.691   10.170 13.70538 12.47322 
1 1 1   34   10   10 o   29.373   6.8721   11.721   4.6542   11.554   5.9957   11.973   7.3829   29.498   9.1874   29.248   10.222 0.2498550 13.74421 
1 1 1   34   10   11 o   26.412   7.3171   8.8880   5.1693   7.8275   6.0328   11.817   10.027   24.712   9.1718   28.112   11.404 -3.399324 14.63429 
1 1 1   34   10   12 o   17.741   7.9990   0.2571   5.9993   0.2571   5.9993  ?   ?    17.741   7.9990  ?   ?       ?      ? 
1 1 1   34   10   13 o   40.600   7.9246   20.761   6.2052   20.761   6.2052  ?   ?    40.600   7.9246  ?   ?       ?      ? 
1 1 1   34   10   14 o   23.960   6.6484   7.2655   4.5610   4.8163   5.7804   11.306   7.4241   20.854   8.5910   27.065   10.149 -6.211561 13.29674 
1 1 1   34   11    0 o  105.900   5.5593  129.695   10.434  141.833   12.770  105.319   18.097  116.304   5.5165   95.496   9.6536 0.000000 0.000000 
1 1 1   34   11    1 o   27.195   7.0051   9.2276   4.9363   10.909   7.3858   7.8700   6.6361   28.797   10.208   25.593   9.5954 3.204374 14.01010 
1 1 1   34   11    2 o   48.650   4.9396   26.927   4.8020   28.130   6.7997   25.730   6.7824   49.875   6.8168   47.426   7.1506 2.449116 9.879255 
1 1 1   34   11    3 o   23.618   7.1149   4.9577   5.7211  -3.1423   12.834   6.9665   6.3913   22.752   10.725   24.484   9.3524 -1.731478 14.22973 
1 1 1   34   11    4 o   32.621   8.3158   14.612   6.1463   18.979   13.550   13.480   6.8966   33.550   13.401   31.692   9.8500 1.858318 16.63164 
1 1 1   34   11    5 o   20.263   6.1694   2.3108   4.5842   3.8528   6.2202   0.4775   6.7824   21.276   8.8496   19.250   8.5984 2.025452 12.33886 
1 1 1   34   11    6 o   16.543   5.4955  -4.0075   4.6398  -6.0169   6.3456  -1.6990   6.8015   15.186   7.2831   17.900   8.2314 -2.713972 10.99094 
1 1 1   34   11    7 o   35.178   6.5466   16.105   4.7891   11.532   6.4662   21.662   7.1277   29.236   9.5866   41.119   8.9179 -11.88263 13.09323 
1 1 1   34   11    8 o   23.254   6.6689   5.6038   4.9638   8.3905   6.9482   2.6989   7.0939   25.624   9.7620   20.884   9.0886 4.739443 13.33790 
1 1 1   34   11    9 o   41.786   7.5557   26.441   6.4424   20.763   12.092   28.691   7.6128   34.615   12.958   48.956   7.7752 -14.34043 15.11142 
1 1 1   34   11   10 o   39.360   7.0262   25.053   6.2795   12.214   11.651   30.309   7.4549   28.271   11.953   50.449   7.3885 -22.17808 14.05237 
1 1 1   34   11   11 o   22.087   6.7666   4.2174   5.0276   3.0249   5.9217   7.2963   9.5152   19.717   8.4356   24.456   10.582 -4.738586 13.53325 
1 1 1   34   11   12 o   22.162   6.7688   4.3386   4.9662   3.1940   5.8148   7.4241   9.5472   19.777   8.4068   24.548   10.611 -4.771721 13.53767 
1 1 1   34   11   13 o   21.970   6.4789   5.2942   5.1002   8.4081   5.9824  -2.9908   9.7582   24.683   9.1389   19.256   9.1862 5.426861 12.95783 
1 1 1   34   12    0 o   17.638   8.3747  -0.8260   6.5160  -4.2812   7.4881   9.9500   13.224   12.407   8.6660   22.870   14.333 0.000000 0.000000 
1 1 1   34   12    1 o   19.113   5.9766   0.8880   4.5054   0.5419   6.2995   1.2504   6.4462   18.783   8.3423   19.443   8.5606 -0.6597862 11.95316 
1 1 1   34   12    2 f   27.133   6.8434   9.5523   4.6709   8.9516   6.2191   10.330   7.0747   26.421   9.3673   27.845   9.9790 -1.424408 13.68673 
1 1 1   34   12    3 o   25.734   6.5067   5.2065   4.7293  -1.4295   5.9437   16.658   7.8078   17.030   7.7739   34.438   10.436 -17.40854 13.01337 
1 1 1   34   12    4 o   24.849   7.5822   6.3140   6.6591   4.3893   12.105   7.1492   7.9741   24.866   11.279   24.832   10.136 0.3400040E-01 15.16442 
1 1 1   34   12    5 o   22.483   7.0381   3.4221   6.0417  -3.4224   12.553   5.4858   6.8927   22.012   10.472   22.954   9.4059 -0.9413910 14.07614 
1 1 1   34   12    6 o   49.485   5.1199   28.549   5.0553   26.113   6.9555   31.278   7.3604   47.113   7.3817   51.857   7.0968 -4.744816 10.23983 
1 1 1   34   12    7 o   23.119   6.3826   4.9059   4.5770   0.1282   6.2063   10.603   6.7770   18.262   8.1890   27.976   9.7923 -9.714245 12.76518 
1 1 1   34   12    8 o   23.752   6.6052   6.5065   4.7198   8.7101   6.4247   3.9230   6.9567   25.879   9.4861   21.624   9.1938 4.255264 13.21032 
1 1 1   34   12    9 o   30.105   6.8367   12.823   4.7052   13.711   6.1991   11.616   7.2269   31.747   9.2198   28.464   10.097 3.283346 13.67332 
1 1 1   34   12   10 o   44.897   5.6035   25.087   4.8917   24.434   6.5452   25.913   7.3626   45.057   7.2632   44.738   8.5348 0.3193207 11.20699 
1 1 1   34   12   11 o   47.324   5.5498   27.976   5.0209   29.353   6.6617   26.166   7.6395   50.090   6.6497   44.559   8.8873 5.530937 11.09965 
1 1 1   34   12   12 o   29.874   6.4574   14.255   5.2745   19.476   6.2952   1.9542   9.6623   38.464   8.4146   21.283   9.7973 17.18056 12.91481 
1 1 1   34   13    0 o   13.262   6.6611  -4.9864   6.0944  -3.0419   6.9957 -11.1074   12.412   12.411   8.6196   14.113   10.158 0.000000 0.000000 
1 1 1   34   13    1 o   21.253   6.1907   3.9981   4.2737   5.7728   6.1985   2.3900   5.9003   22.877   9.0869   19.629   8.4098 3.247602 12.38132 
1 1 1   34   13    2 o   22.367   6.3829   4.9602   4.4886   2.6447   6.2554   7.4178   6.4447   20.150   8.6469   24.584   9.3913 -4.434690 12.76577 
1 1 1   34   13    3 o   18.686   5.8958   0.3050   4.5084  -1.2910   6.2085   2.0855   6.5575   17.378   7.9382   19.993   8.7194 -2.614540 11.79162 
1 1 1   34   13    4 o   25.103   6.5749   7.3321   4.5179   3.9182   6.0507   11.634   6.7919   21.047   8.7398   29.158   9.8251 -8.110737 13.14977 
1 1 1   34   13    5 o   33.092   6.4748   17.345   6.1272  -5.8428   12.227   25.121   7.0805   20.995   10.079   45.188   8.1307 -24.19315 12.94970 
1 1 1   34   13    6 o   23.982   6.2333   6.8027   4.3127   10.391   5.5966   1.5576   6.7667   28.181   8.8957   19.783   8.7339 8.397680 12.46654 
1 1 1   34   13    7 o   22.980   6.3655   3.9569   4.6780  -2.0438   6.1652   12.099   7.1818   16.763   7.7584   29.198   10.094 -12.43472 12.73095 
1 1 1   34   13    8 o   45.580   10.221   0.0000   0.0000  ?   ?    29.338   9.0868  ?   ?    45.580   10.221      ?      ? 
1 1 1   34   13    9 o   43.680   5.9964   24.319   4.9823   22.555   6.4676   26.893   7.8137   42.336   7.9316   45.024   8.9954 -2.688618 11.99282 
1 1 1   34   13   10 o   29.535   6.7587   12.623   4.6472   14.166   6.1171   10.519   7.1464   32.090   9.1074   26.981   9.9888 5.109003 13.51737 
1 1 1   34   13   11 o   34.321   6.5051   16.833   4.5848   18.165   5.9821   14.937   7.1376   37.240   8.2506   31.403   10.060 5.836393 13.01030 
1 1 1   34   14    0 o   16.033   7.4894   1.4451   6.0704   4.4347   6.9573  -8.0892   12.425   17.189   10.600   14.876   10.583 0.000000 0.000000 
1 1 1   34   14    1 o   34.746   6.3052   15.727   4.5234   11.404   6.2988   20.331   6.5000   29.131   9.4617   40.361   8.3366 -11.22952 12.61042 
1 1 1   34   14    2 o   37.440   6.4421   18.131   4.7593   20.188   7.2003   16.534   6.3423   39.171   9.3145   35.709   8.9017 3.462505 12.88414 
1 1 1   34   14    3 o   35.997   6.7361   16.987   5.0371   23.462   7.6608   12.056   6.6856   42.341   9.2993   29.653   9.7479 12.68773 13.47216 
1 1 1   34   14    4 o   56.621   4.8769   36.772   5.4632   40.069   8.4793   34.432   7.1437   58.336   7.2676   54.906   6.5054 3.430496 9.753858 
1 1 1   34   14    5 o   26.724   6.5900   9.6787   4.4068   11.184   5.9157   7.8015   6.6056   28.772   9.1523   24.677   9.4842 4.094286 13.18009 
1 1 1   34   14    6 o   25.766   9.7861   0.0000   0.0000  ?   ?    9.1259   6.9648  ?   ?    25.766   9.7861      ?      ? 
1 1 1   34   14    7 f   34.073   7.0644   16.913   5.1264   16.409   7.5776   17.339   6.9611   33.107   10.332   35.040   9.6372 -1.932541 14.12883 
1 1 1   34   14    8 o   24.250   6.6626   7.1330   4.8941   11.632   6.9893   2.8052   6.8552   28.233   9.9385   20.267   8.8764 7.965708 13.32529 
1 1 1   34   14    9 o   25.565   6.7050   8.4262   4.9139   13.902   7.0469   3.2437   6.8556   30.641   10.008   20.489   8.9258 10.15120 13.40993 
1 1 1   34   14   10 o   26.102   6.5688   8.9872   5.0128   16.409   7.0213   1.2716   7.1591   33.095   9.8701   19.110   8.6706 13.98475 13.13762 
1 1 1   34   15    0 o   39.724   8.3706   27.976   6.8045   33.278   8.0380   14.567   12.783   54.291   7.5816   25.156   14.926 0.000000 0.000000 
1 1 1   34   15    1 o   62.105   4.3884   44.098   5.3856   42.607   8.1403   45.258   7.1822   60.502   6.7273   63.707   5.6369 -3.204784 8.776738 
1 1 1   34   15    2 o   46.873   5.6314   27.242   5.0962   26.921   7.7247   27.488   6.7814   45.523   8.7984   48.223   7.0314 -2.699749 11.26283 
1 1 1   34   15    3 o   47.165   5.5537   27.009   5.0869   31.481   7.9613   23.924   6.6128   50.502   7.8821   43.827   7.8261 6.675156 11.10744 
1 1 1   34   15    4 f   45.522   4.9612   23.299   4.2859   17.783   5.3803   32.877   7.0897   38.091   7.3239   52.954   6.6943 -14.86293 9.922311 
1 1 1   34   15    5 o   32.846   6.5359   14.998   4.4693   15.365   5.9553   14.523   6.7623   33.910   8.7307   31.782   9.7286 2.127903 13.07176 
1 1 1   34   15    6 o   21.795   6.6930   4.2518   5.4713   0.0301   9.7454   6.1950   6.6117   20.771   9.6675   22.819   9.2587 -2.047760 13.38593 
1 1 1   34   15    7 f   16.192   5.3380  -2.4433   4.1239  -3.6221   5.2405  -0.5260   6.6833   14.436   6.8196   17.947   8.2139 -3.511436 10.67596 
1 1 1   34   15    8 o   25.994   6.5991   9.6948   4.4179   10.749   5.8564   8.3025   6.7301   27.528   9.1234   24.459   9.5371 3.069124 13.19820 
1 1 1   34   15    9 o   24.262   6.4047   8.4508   4.1868   8.9985   5.3331   7.5711   6.7593   25.211   8.6999   23.314   9.4017 1.896622 12.80939 
1 1 1   34   16    0 o   19.660   11.474   7.3410   7.3538   7.3410   7.3538  ?   ?    19.660   11.474  ?   ?  0.000000 0.000000 
1 1 1   34   16    1 o   27.191   6.8972   10.652   4.8865   8.1723   7.4241   12.546   6.4907   24.735   9.9034   29.647   9.6026 -4.911970 13.79449 
1 1 1   34   16    2 o   15.543   5.1738  -3.2397   4.1200  -3.7180   5.4927  -2.6244   6.2299   14.776   6.9809   16.310   7.6380 -1.533951 10.34755 
1 1 1   34   16    3 o   54.470   4.4811   34.207   4.8716   31.516   6.7818   37.076   7.0026   52.052   6.5144   56.887   6.1548 -4.835117 8.962111 
1 1 1   34   16    4 o   24.938   6.6733   8.4025   4.5490   7.8975   6.1391   9.0174   6.7742   24.383   9.2091   25.493   9.6604 -1.110285 13.34656 
1 1 1   34   16    5 o   29.619   6.7441   12.023   4.6613   7.9049   6.1032   17.788   7.2211   24.264   9.1769   34.974   9.8853 -10.71007 13.48829 
1 1 1   34   16    6 o   22.873   6.6890   6.6551   4.8213   7.9499   5.2669  -0.0409   11.977   24.229   8.6174   21.516   10.233 2.713476 13.37795 
1 1 1   34   16    7 o   19.609   6.4434   1.0843   5.7441  -3.2881   11.696   2.4742   6.5942   19.955   9.6440   19.263   8.5479 0.6916981 12.88689 
1 1 1   34   17    0 o   15.568   10.043   2.9358   7.0213   2.9358   7.0213  ?   ?    15.568   10.043  ?   ?  0.000000 0.000000 
1 1 1   34   17    1 o   17.043   5.6080  -2.1111   4.6043  -4.8070   6.1330   1.3710   6.9701   14.975   7.1766   19.112   8.6194 -4.137589 11.21599 
1 1 1   34   17    2 o   21.341   6.3289   4.8326   4.5327   3.3559   6.0270   6.7554   6.8772   19.740   8.4800   22.942   9.3973 -3.201862 12.65777 
1 1 1   34   17    3 o   22.859   6.4079   6.9071   4.3497   6.5394   6.0710   7.2950   6.2351   22.484   8.9734   23.233   9.1499 -0.7495251 12.81573 
1 1 1   34   17    4 o   15.984   5.2978  -2.1033   4.2721  -2.0976   5.9906  -2.1093   6.0940   15.928   7.4649   16.040   7.5194 -0.1115828 10.59556 
1 1 1   35    0    0 -   26.907   13.593   11.958   8.9780   11.958   8.9780  ?   ?    26.907   13.593  ?   ?  0.000000 0.000000 
1 1 1   35    0    1 o   58.205   6.3066   38.568   6.9063   35.867   9.9308   41.098   9.6111   54.921   9.9656   61.490   7.7317 0.000000 0.000000 
1 1 1   35    0    2 o   36.861   9.3464   20.824   6.5293   25.188   9.2402   16.473   9.2274   42.929   12.418   30.794   13.972 0.000000 0.000000 
1 1 1   35    0    3 o   40.268   8.9247   23.485   6.5675   29.543   9.3297   17.534   9.2466   48.373   11.089   32.164   13.987 0.000000 0.000000 
1 1 1   35    0    4 o   32.888   7.9203   16.484   6.1734   5.0345   8.8182   27.490   8.6455   18.883   11.784   46.894   10.586 0.000000 0.000000 
1 1 1   35    0    5 o   15.422   7.3260  -0.3090   6.1211  -1.7585   8.8310   1.0315   8.4921   14.828   10.116   16.016   10.599 0.000000 0.000000 
1 1 1   35    0    6 o   25.866   9.2839   11.749   6.2236   16.990   9.2978   7.4945   8.3769   31.055   14.026   20.676   12.166 0.000000 0.000000 
1 1 1   35    0    7 o   79.330   4.8968   68.225   7.5733   71.300   11.677   65.992   9.9500   80.456   7.3727   78.204   6.4465 0.000000 0.000000 
1 1 1   35    0    8 o   31.486   8.8184   17.530   6.4307   9.1955   10.219   22.995   8.2746   22.029   13.220   40.943   11.674 0.000000 0.000000 
1 1 1   35    0    9 o   67.374   8.7489   52.909   11.472   52.909   11.472  ?   ?    67.374   8.7489  ?   ?  0.000000 0.000000 
1 1 1   35    0   10 o   18.703   12.078   4.6278   10.193   4.6278   10.193  ?   ?    18.703   12.078  ?   ?  0.000000 0.000000 
1 1 1   35    0   11 o   58.229   11.001   42.601   11.517   42.601   11.517  ?   ?    58.229   11.001  ?   ?  0.000000 0.000000 
1 1 1   35    0   12 o   17.223   11.469   2.4638   10.193   2.4638   10.193  ?   ?    17.223   11.469  ?   ?  0.000000 0.000000 
1 1 1   35    0   13 o   13.971   9.8951  -5.8965   10.532  -5.8965   10.532  ?   ?    13.971   9.8951  ?   ?  0.000000 0.000000 
1 1 1   35    1    0 o   42.866   8.2623   21.489   6.3404   21.489   6.3404  ?   ?    42.866   8.2623  ?   ?  0.000000 0.000000 
1 1 1   35    1    1 o   25.078   6.5572   7.2274   4.3545   7.2941   6.0325   7.1548   6.2922   25.113   9.1933   25.042   9.3524 0.7116699E-01 13.11432 
1 1 1   35    1    2 o   26.018   6.5465   8.0868   4.2994   7.5346   6.1061   8.6298   6.0547   25.391   9.2537   26.645   9.2625 -1.254803 13.09294 
1 1 1   35    1    3 o   29.274   6.4950   10.349   4.4695   15.301   6.5516   6.0377   6.1129   34.829   9.2481   23.719   9.1220 11.10908 12.98995 
1 1 1   35    1    4 o   32.351   6.5870   13.312   4.4933   13.031   6.3283   13.597   6.3810   32.007   9.3220   32.696   9.3089 -0.6891479 13.17403 
1 1 1   35    1    5 o   22.587   6.2267   3.8353   4.4326   9.6164   6.4559  -1.3207   6.0968   27.633   9.5684   17.542   7.9708 10.09061 12.45347 
1 1 1   35    1    6 o   23.089   6.4636   5.5395   4.4176   5.4599   6.4145   5.6112   6.0927   23.110   9.2237   23.069   9.0575 0.4140854E-01 12.92727 
1 1 1   35    1    7 o   60.956   3.9831   40.653   4.8392   39.691   7.0768   41.498   6.6322   60.033   5.8941   61.879   5.3590 -1.846302 7.966144 
1 1 1   35    1    8 o   58.098   5.3336   37.622   5.7435   34.306   6.8399   45.549   10.577   55.415   6.1716   60.782   8.7005 -5.367439 10.66710 
1 1 1   35    1    9 o   57.649   6.8150   42.602   7.6442   49.450   11.632   37.396   10.142   62.152   9.3575   53.146   9.9103 9.005520 13.63006 
1 1 1   35    1   10 o   44.027   8.5515   29.662   7.7714   32.645   11.293   26.979   10.711   46.378   12.063   41.675   12.124 4.702347 17.10298 
1 1 1   35    1   11 o   32.871   8.6161   17.527   7.6867   13.678   10.916   21.313   10.826   29.753   11.969   35.990   12.398 -6.237209 17.23220 
1 1 1   35    1   12 o   41.485   8.5437   27.895   7.6773   22.266   10.558   34.211   11.184   36.160   12.250   46.810   11.913 -10.64980 17.08738 
1 1 1   35    1   13 o   24.705   10.882   0.0000   0.0000  ?   ?    7.3666   10.423  ?   ?    24.705   10.882      ?      ? 
1 1 1   35    1   14 o   26.069   11.248   0.0000   0.0000  ?   ?    10.072   10.692  ?   ?    26.069   11.248      ?      ? 
1 1 1   35    2    0 o   42.020   8.9117   21.218   6.5837   21.218   6.5837  ?   ?    42.020   8.9117  ?   ?  0.000000 0.000000 
1 1 1   35    2    1 o   51.831   4.1997   29.107   4.3379   27.526   5.8423   31.051   6.4759   50.368   5.7996   53.293   6.0757 -2.925182 8.399343 
1 1 1   35    2    2 o   58.708   3.8078   37.097   4.4573   38.944   6.1890   35.107   6.4247   60.423   5.1214   56.994   5.6363 3.429077 7.615553 
1 1 1   35    2    3 o   81.694   3.0851   70.156   5.0221   72.169   6.8839   67.865   7.3430   83.139   4.1400   80.248   4.5752 2.891502 6.170269 
1 1 1   35    2    4 o   44.126   4.9294   21.844   4.2323   18.937   5.6512   25.557   6.3869   40.417   7.2546   47.836   6.6758 -7.418888 9.858792 
1 1 1   35    2    5 o   67.048   3.4606   48.026   4.6204   50.755   6.3850   45.027   6.6943   69.286   4.6078   64.811   5.1645 4.474831 6.921250 
1 1 1   35    2    6 o   67.577   3.4725   48.743   4.6895   48.376   6.4975   49.142   6.7753   67.389   4.8208   67.765   4.9991 -0.3751221 6.944910 
1 1 1   35    2    7 o   33.646   7.2899   15.748   5.2905   16.283   6.3824   14.573   9.4576   35.736   8.9428   31.557   11.515 4.179371 14.57979 
1 1 1   35    2    8 o   24.211   7.0220   6.4271   5.2707   6.9652   6.3288   5.2091   9.5216   24.214   9.2900   24.208   10.532 0.5960464E-02 14.04395 
1 1 1   35    2    9 o   26.387   7.1965   9.1991   5.4214   10.623   6.4813   5.8824   9.8925   28.146   9.5979   24.628   10.726 3.517183 14.39290 
1 1 1   35    2   10 o   26.829   8.0618   9.0507   7.4930   10.749   11.427   7.7695   9.9244   27.895   11.818   25.764   10.968 2.131113 16.12362 
1 1 1   35    2   11 o   26.198   11.190   0.0000   0.0000  ?   ?    8.4601   10.391  ?   ?    26.198   11.190      ?      ? 
1 1 1   35    2   12 o   32.741   12.248   0.0000   0.0000  ?   ?    18.775   10.801  ?   ?    32.741   12.248      ?      ? 
1 1 1   35    2   13 o   20.565   9.7134   0.0000   0.0000  ?   ?   -1.8947   10.628  ?   ?    20.565   9.7134      ?      ? 
1 1 1   35    2   14 o   21.952   10.271   0.0000   0.0000  ?   ?    1.4995   11.184  ?   ?    21.952   10.271      ?      ? 
1 1 1   35    3    0 o   26.729   9.7978   9.1507   5.4962   6.1126   6.0815   22.694   12.840   19.051   10.698   34.407   16.418 0.000000 0.000000 
1 1 1   35    3    1 o   87.923   2.7387   80.182   4.8134   77.165   6.6852   83.430   6.9362   86.204   3.8776   89.643   3.8688 -3.438896 5.477489 
1 1 1   35    3    2 o   18.766   5.6812   1.3587   3.8318   2.7954   5.4571  -0.0385   5.3815   20.008   8.3035   17.524   7.7559 2.483650 11.36232 
1 1 1   35    3    3 o   36.412   5.8166   16.161   4.1495   18.162   5.7278   13.952   6.0195   39.374   7.5426   33.450   8.8567 5.924316 11.63322 
1 1 1   35    3    4 o   17.824   5.5900  -0.6726   4.0287  -3.3926   5.4551   2.5911   5.9754   15.370   7.1842   20.277   8.5662 -4.906917 11.17999 
1 1 1   35    3    5 o   32.265   7.1090   13.565   4.8454   13.162   5.7692   14.529   8.9269   32.430   8.7090   32.101   11.238 0.3294868 14.21795 
1 1 1   35    3    6 o   88.837   3.8897   86.583   6.1158   87.806   7.2114   83.450   11.542   91.698   3.9321   85.975   6.7126 5.722389 7.779465 
1 1 1   35    3    7 o   44.525   6.4605   24.056   5.0766   22.795   5.9343   27.497   9.8029   44.887   6.6103   44.163   11.102 0.7240295 12.92094 
1 1 1   35    3    8 o   26.151   7.1655   5.6334   4.8763   1.8494   5.6175   17.202   9.8221   18.952   8.1651   33.350   11.777 -14.39733 14.33092 
1 1 1   35    3    9 o   37.913   7.7717   21.622   6.4061   24.089   8.2427   17.860   10.180   42.286   9.9090   33.539   11.975 8.746780 15.54342 
1 1 1   35    3   10 o   26.851   7.5826   9.3827   5.9522   8.7670   7.3346   10.570   10.187   26.007   9.9943   27.695   11.406 -1.687681 15.16524 
1 1 1   35    3   11 f   32.799   12.171   0.0000   0.0000  ?   ?    17.726   10.621  ?   ?    32.799   12.171      ?      ? 
1 1 1   35    3   12 o   29.078   11.858   0.0000   0.0000  ?   ?    14.247   10.903  ?   ?    29.078   11.858      ?      ? 
1 1 1   35    3   13 o   38.997   12.503   0.0000   0.0000  ?   ?    26.486   11.024  ?   ?    38.997   12.503      ?      ? 
1 1 1   35    3   14 o   38.937   12.589   0.0000   0.0000  ?   ?    27.593   11.159  ?   ?    38.937   12.589      ?      ? 
1 1 1   35    4    0 o   13.195   6.6373  -3.9140   5.2932  -2.3554   5.7735 -12.1306   13.256   11.646   8.0095   14.744   10.586 0.000000 0.000000 
1 1 1   35    4    1 o   22.087   6.0142   4.7276   3.8502   6.9573   5.4580   2.5192   5.4320   24.473   8.7655   19.702   8.2371 4.771433 12.02846 
1 1 1   35    4    2 o   50.423   4.0874   27.696   4.1134   29.110   5.7582   26.224   5.8780   51.899   5.5475   48.947   6.0045 2.952484 8.174872 
1 1 1   35    4    3 o   24.968   6.1699   7.3018   3.8363   5.6089   5.3300   9.1216   5.5261   22.770   8.5865   27.166   8.8624 -4.395475 12.33975 
1 1 1   35    4    4 o   25.938   6.9003   7.3861   4.4751   6.0861   5.2779   10.711   8.4409   23.253   8.5891   28.623   10.802 -5.370102 13.80056 
1 1 1   35    4    5 o   43.189   6.2663   20.459   4.7618   16.862   5.5294   30.784   9.3681   37.674   7.6049   48.703   9.9614 -11.02918 12.53252 
1 1 1   35    4    6 o   19.598   6.2168   0.7068   4.7243   1.4745   5.5481  -1.3179   9.0100   18.702   8.0866   20.495   9.4448 -1.792730 12.43367 
1 1 1   35    4    7 o   60.265   5.2001   42.613   5.8324   43.395   7.1656   41.079   10.040   62.804   5.7047   57.725   8.6960 5.078812 10.40018 
1 1 1   35    4    8 o   29.012   7.4646   10.440   5.2536   7.6564   6.2738   16.971   9.6111   24.858   9.3277   33.166   11.656 -8.308508 14.92916 
1 1 1   35    4    9 o   24.991   7.1881   7.3406   5.3993   7.2274   6.4838   7.5968   9.7518   24.379   9.3907   25.603   10.885 -1.223970 14.37614 
1 1 1   35    4   10 o   19.672   6.4006  -0.5174   5.3731  -0.6276   6.4152  -0.2583   9.8349   18.009   8.1813   21.335   9.8455 -3.325521 12.80110 
1 1 1   35    4   11 o   32.389   11.963   0.0000   0.0000  ?   ?    17.304   10.238  ?   ?    32.389   11.963      ?      ? 
1 1 1   35    4   12 o   27.068   11.378   0.0000   0.0000  ?   ?    11.299   10.455  ?   ?    27.068   11.378      ?      ? 
1 1 1   35    4   13 o   28.139   11.590   0.0000   0.0000  ?   ?    12.898   10.519  ?   ?    28.139   11.590      ?      ? 
1 1 1   35    4   14 o   21.711   10.362   0.0000   0.0000  ?   ?    0.1432   12.450  ?   ?    21.711   10.362      ?      ? 
1 1 1   35    5    0 o   21.537   9.1885   8.0247   6.8903   9.0548   8.0316   5.1534   13.410   22.319   12.390   20.755   13.572 0.000000 0.000000 
1 1 1   35    5    1 o   22.933   6.6181   4.8004   4.7924   3.6019   6.5381   6.1920   7.0452   21.634   9.0403   24.232   9.6680 -2.597996 13.23623 
1 1 1   35    5    2 o   38.907   6.5084   19.142   4.9854   19.680   6.8848   18.549   7.2286   39.804   8.8770   38.010   9.5204 1.793556 13.01689 
1 1 1   35    5    3 o   30.629   6.8529   12.043   4.7218   9.8554   6.3591   14.732   7.0495   27.837   9.5069   33.421   9.8726 -5.583866 13.70583 
1 1 1   35    5    4 o   62.263   4.1800   42.833   5.1517   48.732   7.2333   36.760   7.3390   67.114   5.3888   57.413   6.3914 9.701321 8.359963 
1 1 1   35    5    5 o   23.731   6.8410   5.8404   5.0359   6.2230   6.3126   5.1707   8.3514   23.649   9.2334   23.813   10.097 -0.1637039 13.68206 
1 1 1   35    5    6 o   35.070   6.9268   16.938   4.9986   17.870   6.0844   15.002   8.7670   38.058   8.2268   32.081   11.146 5.977394 13.85357 
1 1 1   35    5    7 f   54.131   5.3894   33.346   5.4608   30.923   6.5814   38.700   9.7838   52.448   6.2742   55.815   8.7645 -3.366795 10.77876 
1 1 1   35    5    8 f   36.620   7.4044   17.404   5.3961   14.113   6.5070   24.651   9.6559   32.425   9.4555   40.815   11.397 -8.390312 14.80882 
1 1 1   35    5    9 o   25.642   6.8294   8.2466   5.4714   12.731   6.5980  -1.6262   9.7902   30.579   9.6594   20.705   9.6571 9.874132 13.65885 
1 1 1   35    5   10 o   26.616   7.1706   5.0901   5.3801  -1.1778   6.4094   20.041   9.8989   17.639   8.0608   35.592   11.861 -17.95271 14.34113 
1 1 1   35    5   11 o   35.590   9.0805   17.034   6.4856   17.034   6.4856  ?   ?    35.590   9.0805  ?   ?       ?      ? 
1 1 1   35    5   12 o   28.747   12.055   14.234   11.689   14.234   11.689  ?   ?    28.747   12.055  ?   ?       ?      ? 
1 1 1   35    5   13 o   19.103   9.2113   0.0000   0.0000  ?   ?   -5.5614   10.494  ?   ?    19.103   9.2113      ?      ? 
1 1 1   35    5   14 f   21.610   10.056   0.0000   0.0000  ?   ?    2.8622   10.538  ?   ?    21.610   10.056      ?      ? 
1 1 1   35    6    0 o   19.194   8.6934   4.7898   6.6865   4.9827   7.7567   4.2320   13.192   18.270   11.229   20.118   13.275 0.000000 0.000000 
1 1 1   35    6    1 o   23.928   6.6594   5.8258   4.8237   8.9996   6.8537   2.7106   6.7902   26.816   9.8008   21.041   9.0185 5.775055 13.31874 
1 1 1   35    6    2 o   21.181   6.3607   3.0260   4.7174   4.2271   6.5449   1.7273   6.8057   22.050   9.1187   20.312   8.8703 1.738249 12.72139 
1 1 1   35    6    3 o   18.090   5.7891  -2.2024   4.6168  -6.4935   6.2423   2.9792   6.8595   14.950   7.1831   21.230   9.0807 -6.279265 11.57826 
1 1 1   35    6    4 o   18.214   5.8457  -0.8294   4.6040  -1.0344   6.2824  -0.5917   6.7665   17.795   8.0872   18.634   8.4433 -0.8388920 11.69148 
1 1 1   35    6    5 o   30.271   6.8387   12.421   4.7950   14.554   6.4033   9.6996   7.2348   33.336   9.2722   27.206   10.055 6.129675 13.67738 
1 1 1   35    6    6 o   41.811   6.7892   23.674   5.4599   25.225   6.6958   20.597   9.4321   46.589   7.1860   37.033   11.521 9.555859 13.57841 
1 1 1   35    6    7 o   73.968   4.4189   61.040   6.1118   60.096   7.4466   62.987   10.698   74.593   4.9915   73.343   7.2933 1.250076 8.837810 
1 1 1   35    6    8 o   37.615   8.9776   18.327   6.6697   18.327   6.6697  ?   ?    37.615   8.9776  ?   ?       ?      ? 
1 1 1   35    6    9 o   27.425   9.7076   10.103   6.6766   10.103   6.6766  ?   ?    27.425   9.7076  ?   ?       ?      ? 
1 1 1   35    6   10 o   35.096   7.5470   15.199   5.5796   9.4709   6.6306   29.096   10.327   26.472   9.6434   43.721   11.612 -17.24951 15.09407 
1 1 1   35    6   11 o   29.196   7.5989   11.801   5.3965   9.2221   6.3849   18.250   10.097   25.840   9.4581   32.551   11.896 -6.711441 15.19776 
1 1 1   35    6   12 o   25.243   7.9090   7.4054   7.8844   12.514   12.035   3.5637   10.436   27.716   11.946   22.770   10.368 4.945425 15.81793 
1 1 1   35    6   13 o   26.177   7.8935   10.310   7.6657   3.8879   11.574   15.328   10.231   22.950   10.625   29.405   11.676 -6.454962 15.78694 
1 1 1   35    7    0 o   42.694   9.7960   28.191   7.2587   29.025   8.6839   26.256   13.224   48.379   10.199   37.008   16.728 0.000000 0.000000 
1 1 1   35    7    1 o   38.507   6.4669   18.981   4.9104   19.784   6.8545   18.135   7.0378   39.646   8.8685   37.369   9.4146 2.277264 12.93383 
1 1 1   35    7    2 o   26.317   6.7995   8.7745   4.6955   9.6383   6.3267   7.7153   7.0060   27.334   9.4716   25.300   9.7582 2.034426 13.59903 
1 1 1   35    7    3 o   25.725   6.6972   8.2919   4.5760   9.3904   6.1121   6.8908   6.9028   27.019   9.3146   24.430   9.6254 2.588116 13.39442 
1 1 1   35    7    4 o   60.285   4.3766   40.788   5.2406   42.596   7.1411   38.677   7.7148   62.183   5.7421   58.387   6.6065 3.795273 8.753155 
1 1 1   35    7    5 o   41.212   7.8225   23.348   5.7881   22.361   6.4737   27.279   12.924   42.975   7.8212   39.449   13.550 3.525208 15.64504 
1 1 1   35    7    6 o   33.254   6.9024   15.022   4.8463   14.741   6.3164   15.424   7.5565   33.442   9.1722   33.065   10.317 0.3767471 13.80487 
1 1 1   35    7    7 o   42.018   6.9239   22.447   5.3537   20.316   6.3999   27.414   9.7710   40.501   8.1873   43.534   11.168 -3.032803 13.84780 
1 1 1   35    7    8 o   34.869   7.5722   16.780   5.4903   15.189   6.6058   20.335   9.8733   33.666   9.4353   36.073   11.846 -2.407604 15.14439 
1 1 1   35    7    9 o   56.521   6.0273   38.964   5.9892   37.823   7.1390   41.674   11.005   57.887   6.1663   55.154   10.358 2.733089 12.05469 
1 1 1   35    7   10 f   36.617   7.4333   20.000   5.5558   19.986   6.5745   20.034   10.391   39.148   8.6291   34.085   12.106 5.062931 14.86663 
1 1 1   35    7   11 o   32.321   7.3536   16.307   5.4518   17.224   6.4315   13.966   10.276   35.684   9.0058   28.957   11.628 6.726599 14.70725 
1 1 1   35    7   12 o   32.673   11.961   0.0000   0.0000  ?   ?    18.749   10.212  ?   ?    32.673   11.961      ?      ? 
1 1 1   35    7   13 o   24.004   7.5806   7.2746   7.9289  -1.6645   13.198   12.322   9.9181   21.260   10.270   26.748   11.153 -5.488333 15.16128 
1 1 1   35    8    0 o   17.676   8.3138   1.7350   6.5594   0.1280   7.6288   6.2923   12.847   14.660   9.8021   20.692   13.431 0.000000 0.000000 
1 1 1   35    8    1 o   24.574   7.2363   6.6134   5.7661   8.4433   6.4969  -0.1760   12.514   25.837   9.5322   23.311   10.890 2.525999 14.47270 
1 1 1   35    8    2 o   25.780   7.5224   7.7927   5.7674   8.1937   6.4916   6.2904   12.565   25.542   9.5073   26.018   11.660 -0.4758282 15.04475 
1 1 1   35    8    3 o   32.484   6.8239   13.851   4.8101   10.480   6.3712   18.320   7.3354   28.093   9.5159   36.876   9.7830 -8.783049 13.64771 
1 1 1   35    8    4 o   26.341   6.7640   9.0446   4.7446   11.139   6.3067   6.3134   7.2019   28.867   9.4677   23.815   9.6630 5.051582 13.52809 
1 1 1   35    8    5 o   31.858   6.8030   13.237   4.7512   9.6684   6.2118   18.267   7.3756   27.081   9.3850   36.634   9.8512 -9.552727 13.60608 
1 1 1   35    8    6 o   42.739   6.0494   22.756   4.9593   21.177   6.5981   24.806   7.5187   41.279   8.2839   44.198   8.8180 -2.918850 12.09875 
1 1 1   35    8    7 o   72.185   4.5373   56.162   6.1443   50.917   7.3774   68.039   11.101   68.190   5.4095   76.180   7.2860 -7.990677 9.074614 
1 1 1   35    8    8 o   37.480   7.4459   18.628   5.5431   15.195   6.7352   25.834   9.7582   33.373   9.5838   41.586   11.398 -8.212753 14.89183 
1 1 1   35    8    9 o   34.478   7.8292   18.645   6.1786   19.644   8.0892   17.246   9.5727   36.526   10.508   32.430   11.609 4.096256 15.65834 
1 1 1   35    8   10 o   29.054   7.1769   13.150   5.5255   15.756   6.7269   7.7439   9.6878   33.365   9.5767   24.742   10.692 8.622961 14.35376 
1 1 1   35    8   11 o   20.052   6.3982   1.7359   5.1922   2.3683   6.2138   0.2728   9.4512   19.435   8.4818   20.670   9.5816 -1.234718 12.79638 
1 1 1   35    8   12 o   46.318   6.6831   28.848   5.5790   27.492   6.6450   32.088   10.270   47.765   6.9559   44.870   11.414 2.894806 13.36621 
1 1 1   35    9    0 f   59.431   7.7761   44.602   7.4783   45.913   9.1379   41.942   13.013   64.028   7.2985   54.834   13.733 0.000000 0.000000 
1 1 1   35    9    1 o   56.838   4.6631   36.557   5.2761   32.218   7.1757   41.664   7.7846   53.004   6.7690   60.671   6.4154 -7.667686 9.326143 
1 1 1   35    9    2 o   42.685   7.9893   23.486   6.2281   35.087   12.495   19.650   7.1842   46.772   12.932   38.597   9.3843 8.174641 15.97857 
1 1 1   35    9    3 o   39.882   8.0878   23.521   6.4452   24.971   12.604   23.007   7.5000   37.623   13.336   42.142   9.1547 -4.519337 16.17557 
1 1 1   35    9    4 o   23.500   6.4214   5.1799   4.4784   0.9721   5.8465   11.154   6.9664   18.466   8.1398   28.534   9.9339 -10.06797 12.84285 
1 1 1   35    9    5 o   51.247   4.9812   30.402   5.0902   29.411   6.9001   31.584   7.5396   50.552   6.8247   51.943   7.2577 -1.390343 9.962432 
1 1 1   35    9    6 o   29.086   7.0842   11.600   5.1814   7.9037   7.3794   15.195   7.2770   25.200   9.9446   32.973   10.092 -7.773609 14.16830 
1 1 1   35    9    7 o   36.387   6.7746   17.818   4.9728   16.526   6.6432   19.464   7.4995   35.131   9.3053   37.644   9.8483 -2.513508 13.54912 
1 1 1   35    9    8 o   30.359   6.8274   14.148   5.3800   18.338   6.5373   5.3549   9.4704   37.208   8.8929   23.510   10.362 13.69741 13.65487 
1 1 1   35    9    9 o   53.794   5.4943   33.399   5.6128   28.607   6.7835   43.803   9.9948   49.152   6.9005   58.436   8.5518 -9.284374 10.98866 
1 1 1   35    9   10 o   40.797   7.2759   23.719   5.6592   22.906   6.8100   25.534   10.174   42.218   8.3627   39.377   11.909 2.841236 14.55189 
1 1 1   35    9   11 o   27.092   7.1349   11.445   5.5350   13.764   6.5932   5.9099   10.187   30.697   9.6491   23.488   10.513 7.209200 14.26980 
1 1 1   35    9   12 o   33.956   7.1953   19.232   5.4127   20.388   6.4053   16.345   10.123   38.708   8.5048   29.204   11.609 9.504171 14.39061 
1 1 1   35   10    0 o   62.793   7.9369   51.748   7.7046   57.219   9.4704   41.041   13.250   72.297   6.6553   53.289   14.411 0.000000 0.000000 
1 1 1   35   10    1 o   25.544   6.6463   7.7936   4.6295   4.2009   6.2814   12.066   6.8495   21.459   8.9073   29.629   9.8667 -8.169823 13.29255 
1 1 1   35   10    2 o   28.241   7.2508   10.916   5.2664   12.124   7.9549   9.9729   7.0267   29.230   10.571   27.252   9.9273 1.978312 14.50160 
1 1 1   35   10    3 o   22.007   6.1780   3.7970   4.6675  -3.6564   7.0916   9.4933   6.1996   17.157   8.0552   26.857   9.3692 -9.700729 12.35593 
1 1 1   35   10    4 o   27.797   7.3401   11.028   5.7719   13.310   6.6589   4.1316   11.574   31.226   9.6735   24.368   11.042 6.857590 14.68010 
1 1 1   35   10    5 o   44.034   7.7258   24.871   5.9312   21.978   6.7329   34.895   12.533   41.942   8.3221   46.126   13.019 -4.183437 15.45151 
1 1 1   35   10    6 o   34.543   8.2963   16.455   5.9745   13.571   6.7656   26.666   12.732   31.115   9.7732   37.971   13.409 -6.856058 16.59250 
1 1 1   35   10    7 o   22.035   7.0221   2.8446   5.4098   7.3730   11.920   1.6698   6.0711   25.199   11.323   18.871   8.3084 6.327652 14.04425 
1 1 1   35   10    8 o   24.487   7.6432   5.3251   7.0671   14.222   11.894   0.4703   8.7862   28.681   12.100   20.293   9.3420 8.388058 15.28636 
1 1 1   35   10    9 o   52.903   6.0252   36.699   5.5868   39.030   6.8408   32.031   9.6814   58.763   5.8206   47.043   10.551 11.72095 12.05044 
1 1 1   35   10   10 o   22.571   6.8586   5.2023   5.1682   4.0148   6.1518   8.0508   9.5280   20.528   8.6828   24.614   10.619 -4.085773 13.71721 
1 1 1   35   10   11 o   19.312   6.3087   1.0158   5.2261   0.6075   6.1707   2.0514   9.8285   17.701   8.0368   20.923   9.7266 -3.221365 12.61732 
1 1 1   35   11    0 o   14.159   7.0553  -3.6609   6.0240  -3.6181   6.8358  -3.8099   12.744   11.994   8.3503   16.323   11.375 0.000000 0.000000 
1 1 1   35   11    1 o   22.461   9.2279   5.1566   6.6513   5.1566   6.6513  ?   ?    22.461   9.2279  ?   ?       ?      ? 
1 1 1   35   11    2 o   36.946   9.0973   17.920   6.6864   17.920   6.6864  ?   ?    36.946   9.0973  ?   ?       ?      ? 
1 1 1   35   11    3 o   23.933   7.3163   5.6951   5.6255   5.8984   6.2379   4.8094   13.019   22.845   9.1027   25.020   11.457 -2.175091 14.63258 
1 1 1   35   11    4 o   91.237   4.7665   96.210   7.5061   96.223   8.7392   96.175   14.656   94.597   4.6192   87.878   8.3391 6.718971 9.532955 
1 1 1   35   11    5 f   21.387   6.7057   2.9938   5.7810   5.9528   6.5385  -7.6032   12.374   22.707   9.2098   20.067   9.7493 2.640644 13.41149 
1 1 1   35   11    6 o   39.744   7.3387   25.774   6.0821   27.817   6.9252   18.883   12.719   48.166   7.1888   31.321   12.796 16.84498 14.67736 
1 1 1   35   11    7 o   24.058   7.3220   6.5467   5.5831   6.1839   6.2496   7.9805   12.425   22.697   9.0868   25.420   11.484 -2.722912 14.64401 
1 1 1   35   11    8 o   39.398   7.9664   21.852   5.7969   19.440   6.5419   30.669   12.508   38.357   8.7224   40.439   13.333 -2.082504 15.93279 
1 1 1   35   11    9 o   28.498   9.7016   11.960   6.6222   11.960   6.6222  ?   ?    28.498   9.7016  ?   ?       ?      ? 
1 1 1   35   11   10 o   17.572   8.0633  -0.1012   6.4879  -0.1012   6.4879  ?   ?    17.572   8.0633  ?   ?       ?      ? 
1 1 1   35   12    0 o   25.420   14.949   0.0000   0.0000  ?   ?    15.015   12.636  ?   ?    25.420   14.949 0.000000 0.000000 
1 1 1   35   12    1 o   22.502   7.1766   1.7392   5.2115  -0.5799   5.7447   12.521   12.386   17.000   7.7279   28.004   12.095 -11.00415 14.35329 
1 1 1   35   12    2 o   25.544   7.5891   8.2402   5.8317   7.7230   6.5391   10.251   12.892   24.346   9.4197   26.742   11.902 -2.395891 15.17829 
1 1 1   35   12    3 o   27.044   5.7681   6.2081   4.8238   20.592   6.9239  -7.3584   6.7242   39.237   9.0084   14.851   7.2064 24.38542 11.53622 
1 1 1   35   12    4 o   28.401   6.7580   11.578   4.8008   15.037   6.5312   7.5119   7.0807   32.709   9.4521   24.094   9.6613 8.614845 13.51606 
1 1 1   35   12    5 o   16.517   5.5169  -3.4671   4.7772  -2.1215   6.3771  -5.1877   7.2114   16.751   7.8056   16.284   7.7987 0.4674759 11.03388 
1 1 1   35   12    6 o   52.685   5.9736   36.384   5.5808   39.279   6.9251   31.020   9.4257   58.881   5.8806   46.490   10.400 12.39136 11.94724 
1 1 1   35   12    7 f   43.876   5.9235   24.733   4.9940   24.768   6.5119   24.684   7.7815   45.358   7.1784   42.395   9.4245 2.962841 11.84700 
1 1 1   35   12    8 f   21.709   6.3401   5.3669   4.5996   7.3575   6.0788   2.7009   7.0351   23.440   9.0795   19.978   8.8517 3.461786 12.68029 
1 1 1   35   12    9 o   24.735   9.2301   8.9839   6.1261   8.9839   6.1261  ?   ?    24.735   9.2301  ?   ?       ?      ? 
1 1 1   35   13    0 o   21.198   13.575   0.0000   0.0000  ?   ?    8.9333   12.514  ?   ?    21.198   13.575 0.000000 0.000000 
1 1 1   35   13    1 o   31.542   8.2164   13.516   5.8870   25.924   12.591   10.044   6.6599   36.436   13.287   26.649   9.6689 9.787094 16.43281 
1 1 1   35   13    2 o   30.491   7.5268   15.358   6.0921   8.7542   12.252   17.527   7.0216   25.768   11.532   35.213   9.6762 -9.445723 15.05354 
1 1 1   35   13    3 o   38.801   6.3481   20.450   4.8973   24.802   6.8500   15.900   7.0041   44.358   8.0148   33.243   9.8465 11.11534 12.69613 
1 1 1   35   13    4 o   44.700   5.7263   25.509   4.9166   30.253   6.8309   20.410   7.0820   50.734   6.7321   38.666   9.2651 12.06744 11.45269 
1 1 1   35   13    5 o   23.702   6.6297   7.0851   4.6911   5.0889   6.4158   9.3783   6.8766   21.661   8.9974   25.742   9.7395 -4.080793 13.25936 
1 1 1   35   13    6 o   20.903   6.2809   4.2240   4.5562   2.9710   6.0772   5.8323   6.8849   19.543   8.4570   22.263   9.2886 -2.720175 12.56182 
1 1 1   35   13    7 o   41.407   6.0054   22.653   4.7819   19.415   6.3351   26.940   7.2903   37.807   8.5738   45.006   8.4112 -7.199242 12.01076 
1 1 1   35   14    0 o   29.189   10.384   15.613   6.8626   11.523   8.1148   25.885   12.860   23.823   12.694   34.555   16.437 0.000000 0.000000 
1 1 1   35   14    1 o   18.217   5.6629  -0.3821   4.0227  -4.3656   5.0941   6.2170   6.5567   13.795   6.5944   22.639   9.2081 -8.843677 11.32586 
1 1 1   35   14    2 o   27.337   7.7295   11.136   5.8091   13.921   12.540   10.376   6.5549   27.910   12.114   26.765   9.6041 1.144419 15.45901 
1 1 1   35   14    3 o   27.014   6.2000   10.555   4.3256   14.349   5.5282   4.5635   6.9464   32.749   8.4001   21.280   9.1212 11.46920 12.39992 
1 1 1   35   14    4 o   18.251   5.8441   0.0983   4.6956  -3.4191   6.5431   3.8332   6.7425   16.021   7.5929   20.481   8.8860 -4.459988 11.68814 
1 1 1   35   14    5 o   37.851   6.4493   20.563   4.8623   22.970   6.6391   17.779   7.1409   41.556   8.2817   34.146   9.8887 7.409931 12.89857 
1 1 1   36    0    0 o   13.623   9.6190  -7.9741   9.7454  -7.9741   9.7454  ?   ?    13.623   9.6190  ?   ?  0.000000 0.000000 
1 1 1   36    0    1 o   35.997   10.134   22.238   7.2074   19.171   10.410   25.060   9.9884   31.772   14.817   40.222   13.829 0.000000 0.000000 
1 1 1   36    0    2 o   76.005   5.2578   64.400   7.8461   64.586   10.909   64.202   11.293   76.291   7.2720   75.719   7.5958 0.000000 0.000000 
1 1 1   36    0    3 o   47.520   12.415   30.899   10.174   30.899   10.174  ?   ?    47.520   12.415  ?   ?  0.000000 0.000000 
1 1 1   36    0    4 f   10.649   7.8327 -17.4062   9.5919 -17.4062   9.5919  ?   ?    10.649   7.8327  ?   ?  0.000000 0.000000 
1 1 1   36    0    5 o   32.748   14.594   19.606   10.065   19.606   10.065  ?   ?    32.748   14.594  ?   ?  0.000000 0.000000 
1 1 1   36    0    6 o   82.055   7.5667   75.201   12.220   75.201   12.220  ?   ?    82.055   7.5667  ?   ?  0.000000 0.000000 
1 1 1   36    0    7 o   18.506   11.992   4.6425   10.180   4.6425   10.180  ?   ?    18.506   11.992  ?   ?  0.000000 0.000000 
1 1 1   36    0    8 o   98.986   7.0355  108.453   13.787  108.453   13.787  ?   ?    98.986   7.0355  ?   ?  0.000000 0.000000 
1 1 1   36    1    0 o   15.689   9.8987   2.9689   6.4379   2.9689   6.4379  ?   ?    15.689   9.8987  ?   ?  0.000000 0.000000 
1 1 1   36    1    1 o   39.020   6.9929   21.600   5.4705   23.703   6.7754   17.662   9.2722   44.028   7.9886   34.011   11.480 10.01699 13.98583 
1 1 1   36    1    2 o   21.819   6.7638   2.0191   5.4037  -0.8937   6.6593   7.6352   9.2466   18.144   8.2672   25.494   10.707 -7.350046 13.52756 
1 1 1   36    1    3 f   33.764   7.3415   16.885   5.6585   19.150   7.0461   12.770   9.4960   38.133   9.3076   29.396   11.356 8.736805 14.68296 
1 1 1   36    1    4 o   22.415   6.6233   4.0789   5.4522   8.4474   6.6396  -4.9654   9.5536   25.673   9.6033   19.157   9.1242 6.515953 13.24666 
1 1 1   36    1    5 o   33.039   8.2952   17.118   7.3236   10.673   10.730   22.739   10.020   27.782   11.594   38.296   11.867 -10.51403 16.59045 
1 1 1   36    1    6 o   82.477   7.3850   0.0000   0.0000  ?   ?    80.316   12.182  ?   ?    82.477   7.3850      ?      ? 
1 1 1   36    1    7 o   23.354   10.445   0.0000   0.0000  ?   ?    4.2703   10.040  ?   ?    23.354   10.445      ?      ? 
1 1 1   36    1    8 o   46.120   12.124   0.0000   0.0000  ?   ?    34.243   11.331  ?   ?    46.120   12.124      ?      ? 
1 1 1   36    1    9 o   36.783   12.426   0.0000   0.0000  ?   ?    23.916   10.864  ?   ?    36.783   12.426      ?      ? 
1 1 1   36    1   10 o   75.625   8.3373   0.0000   0.0000  ?   ?    72.643   12.610  ?   ?    75.625   8.3373      ?      ? 
1 1 1   36    2    0 o   15.147   10.267  -0.6221   8.8949  -0.6221   8.8949  ?   ?    15.147   10.267  ?   ?  0.000000 0.000000 
1 1 1   36    2    1 o   28.536   7.7531   11.077   6.4490   6.3812   8.9077   16.249   9.3489   24.510   10.411   32.563   11.491 -8.052893 15.50626 
1 1 1   36    2    2 o   69.110   5.4698   57.006   7.5596   57.999   10.775   56.042   10.609   69.714   7.7280   68.506   7.7428 1.207443 10.93951 
1 1 1   36    2    3 o   89.579   4.7626   92.084   8.5252   95.088   11.990   89.013   12.124   91.348   6.5628   87.811   6.9036 3.537193 9.525229 
1 1 1   36    2    4 o   39.822   7.8430   22.907   6.4438   21.013   8.6072   25.323   9.7198   38.244   10.787   41.400   11.388 -3.156391 15.68600 
1 1 1   36    2    5 o   38.593   7.7067   20.570   6.3577   13.966   8.2043   30.496   10.059   30.941   10.780   46.246   11.017 -15.30492 15.41350 
1 1 1   36    2    6 o   31.211   11.609   0.0000   0.0000  ?   ?    15.200   9.6751  ?   ?    31.211   11.609      ?      ? 
1 1 1   36    2    7 o   21.407   9.8673   0.0000   0.0000  ?   ?    0.6861   9.8413  ?   ?    21.407   9.8673      ?      ? 
1 1 1   36    2    8 o   26.381   11.223   0.0000   0.0000  ?   ?    10.161   10.378  ?   ?    26.381   11.223      ?      ? 
1 1 1   36    2    9 o   37.977   12.401   0.0000   0.0000  ?   ?    25.112   10.820  ?   ?    37.977   12.401      ?      ? 
1 1 1   36    2   10 o   23.154   10.502   0.0000   0.0000  ?   ?    4.5466   10.494  ?   ?    23.154   10.502      ?      ? 
1 1 1   36    2   11 o   22.597   10.362   0.0000   0.0000  ?   ?    4.3707   10.692  ?   ?    22.597   10.362      ?      ? 
1 1 1   36    3    0 o   43.196   11.986   25.719   8.9461   25.719   8.9461  ?   ?    43.196   11.986  ?   ?  0.000000 0.000000 
1 1 1   36    3    1 o   53.500   6.5232   36.631   6.8401   37.715   9.7774   35.592   9.5727   54.748   8.9294   52.253   9.5119 2.495148 13.04648 
1 1 1   36    3    2 o   58.354   6.2274   42.575   7.0403   36.596   9.7582   49.066   10.167   52.917   9.5715   63.791   7.9694 -10.87401 12.45488 
1 1 1   36    3    3 o   27.624   7.4064   9.0649   6.2915   17.547   8.9589   0.8115   8.8374   34.129   11.284   21.119   9.5962 13.00989 14.81281 
1 1 1   36    3    4 o   42.374   7.4132   24.558   6.3332   18.308   8.4153   32.721   9.6175   35.439   10.854   49.309   10.100 -13.86974 14.82637 
1 1 1   36    3    5 o   20.800   6.6668   0.8968   5.8866   0.4266   7.6735   1.5692   9.1763   19.889   9.0029   21.711   9.8353 -1.821365 13.33358 
1 1 1   36    3    6 o   20.020   6.5039  -0.2263   5.9169   0.9349   7.7183  -1.8813   9.2146   20.101   9.0675   19.939   9.3264 0.1621380 13.00773 
1 1 1   36    3    7 o   30.625   11.614   0.0000   0.0000  ?   ?    15.385   9.7966  ?   ?    30.625   11.614      ?      ? 
1 1 1   36    3    8 o   51.401   11.083   0.0000   0.0000  ?   ?    39.295   11.069  ?   ?    51.401   11.083      ?      ? 
1 1 1   36    3    9 o   60.903   9.2974   0.0000   0.0000  ?   ?    49.411   11.325  ?   ?    60.903   9.2974      ?      ? 
1 1 1   36    3   10 o   38.992   12.335   0.0000   0.0000  ?   ?    26.506   10.756  ?   ?    38.992   12.335      ?      ? 
1 1 1   36    3   11 o   23.621   10.538   0.0000   0.0000  ?   ?    7.1428   10.161  ?   ?    23.621   10.538      ?      ? 
1 1 1   36    4    0 o   23.412   12.915   10.705   8.6519   10.705   8.6519  ?   ?    23.412   12.915  ?   ?  0.000000 0.000000 
1 1 1   36    4    1 o   26.583   7.5502   9.0536   6.2128   6.3914   8.6519   11.888   8.9269   24.413   10.310   28.753   11.033 -4.339581 15.10041 
1 1 1   36    4    2 o   36.418   7.8997   19.686   6.3010   19.497   8.9141   19.874   8.9077   36.211   11.187   36.626   11.157 -0.4143791 15.79942 
1 1 1   36    4    3 o   74.685   4.8373   63.378   7.1742   56.624   9.4896   72.387   10.960   70.225   6.7565   79.144   6.9243 -8.918716 9.674539 
1 1 1   36    4    4 f   21.408   6.7409   2.2155   5.8113   3.1551   7.5968   0.8901   9.0228   21.549   9.3916   21.268   9.6725 0.2816277 13.48184 
1 1 1   36    4    5 o   44.068   7.5526   27.613   6.5644   28.079   8.7223   27.004   9.9692   45.667   9.8312   42.469   11.468 3.197769 15.10510 
1 1 1   36    4    6 o   54.058   6.6513   38.939   6.8012   41.968   8.9589   34.819   10.449   59.004   7.5917   49.113   10.924 9.891590 13.30255 
1 1 1   36    4    7 o   36.909   8.0171   21.146   6.3843   18.902   8.2235   24.549   10.129   35.261   10.715   38.557   11.928 -3.295891 16.03411 
1 1 1   36    4    8 o   28.107   11.462   0.0000   0.0000  ?   ?    12.783   10.187  ?   ?    28.107   11.462      ?      ? 
1 1 1   36    4    9 o   54.224   10.383   0.0000   0.0000  ?   ?    41.757   10.858  ?   ?    54.224   10.383      ?      ? 
1 1 1   36    4   10 o   32.984   12.147   0.0000   0.0000  ?   ?    19.990   10.545  ?   ?    32.984   12.147      ?      ? 
1 1 1   36    4   11 o   53.418   11.145   0.0000   0.0000  ?   ?    45.101   11.517  ?   ?    53.418   11.145      ?      ? 
1 1 1   36    5    0 o   16.532   10.872   2.1774   8.7478   2.1774   8.7478  ?   ?    16.532   10.872  ?   ?  0.000000 0.000000 
1 1 1   36    5    1 o   32.735   7.9436   15.935   6.2930   13.480   8.5240   18.877   9.3297   30.333   10.945   35.136   11.515 -4.803205 15.88718 
1 1 1   36    5    2 o   41.222   7.5435   24.573   6.4184   29.096   8.7798   19.382   9.4065   46.892   9.6913   35.552   11.563 11.34009 15.08692 
1 1 1   36    5    3 o   35.899   7.9933   17.562   6.3656   11.613   7.8846   28.699   10.788   28.666   10.509   43.132   12.047 -14.46658 15.98657 
1 1 1   36    5    4 o   39.411   7.8486   21.870   6.3884   16.882   8.1276   29.933   10.334   33.920   10.721   44.902   11.465 -10.98236 15.69726 
1 1 1   36    5    5 o   34.771   7.9500   18.407   6.2685   15.967   8.3066   21.633   9.5536   32.480   10.866   37.061   11.608 -4.581203 15.89997 
1 1 1   36    5    6 o   27.090   7.5931   10.760   6.0624   10.468   7.7822   11.210   9.6687   26.909   10.308   27.272   11.152 -0.3626556 15.18623 
1 1 1   36    5    7 f   30.415   6.9760   13.231   6.2648   23.730   8.2938  -0.7181   9.5600   40.541   10.224   20.288   9.4936 20.25350 13.95196 
1 1 1   36    5    8 o   27.190   11.126   0.0000   0.0000  ?   ?    11.325   9.6303  ?   ?    27.190   11.126      ?      ? 
1 1 1   36    5    9 o   23.171   10.608   0.0000   0.0000  ?   ?    4.0906   11.159  ?   ?    23.171   10.608      ?      ? 
1 1 1   36    6    1 o   55.244   6.6181   39.549   7.0986   38.208   10.455   40.695   9.6687   53.094   10.210   57.394   8.4230 -4.300106 13.23615 
1 1 1   36    6    2 o   26.632   7.3190   9.4098   5.4535   8.9209   6.8206   10.276   9.0804   26.029   9.7340   27.235   10.933 -1.205555 14.63799 
1 1 1   36    6    3 o   29.457   7.3834   12.695   5.4854   13.712   6.9088   10.960   9.0228   31.262   9.8853   27.653   10.970 3.608955 14.76679 
1 1 1   36    6    4 o   38.738   7.2786   21.056   5.6095   19.780   7.0735   23.219   9.2082   38.364   9.3018   39.112   11.198 -0.7484245 14.55713 
1 1 1   36    6    5 o   29.910   7.4542   13.017   5.3852   11.253   6.7169   16.191   9.0100   28.093   9.7569   31.727   11.272 -3.634233 14.90845 
1 1 1   36    6    6 o   55.275   6.5741   35.651   7.2677   35.651   7.2677  ?   ?    55.275   6.5741  ?   ?       ?      ? 
1 1 1   36    6    7 o   29.481   9.7564   12.553   6.6973   12.553   6.6973  ?   ?    29.481   9.7564  ?   ?       ?      ? 
1 1 1   36    6    8 o   26.977   7.1419   10.399   5.9998   16.223   7.6735   1.2367   9.6239   32.758   10.424   21.196   9.7654 11.56225 14.28373 
1 1 1   36    6    9 o   31.053   11.754   0.0000   0.0000  ?   ?    17.233   10.020  ?   ?    31.053   11.754      ?      ? 
1 1 1   36    6   10 o   39.957   12.282   0.0000   0.0000  ?   ?    29.402   10.762  ?   ?    39.957   12.282      ?      ? 
1 1 1   36    7    0 o   38.443   9.9708   25.268   7.2473   26.512   8.9013   22.822   12.482   44.004   11.732   32.882   16.125 0.000000 0.000000 
1 1 1   36    7    1 o   26.163   7.0020   9.2808   5.0373   8.5789   7.0891   9.9965   7.1590   25.454   9.8163   26.871   9.9877 -1.417158 14.00405 
1 1 1   36    7    2 o   33.263   6.6672   16.990   5.5466   23.206   6.9084   5.7149   9.3042   42.762   8.3764   23.765   10.375 18.99689 13.33440 
1 1 1   36    7    3 o   16.123   7.6820  -4.5525   6.7776  -4.5525   6.7776  ?   ?    16.123   7.6820  ?   ?       ?      ? 
1 1 1   36    7    4 o   28.024   7.3968   11.833   5.5843   12.522   6.9953   10.621   9.2722   29.286   9.9712   26.762   10.928 2.524403 14.79364 
1 1 1   36    7    5 f   21.443   6.6586   3.7222   5.4315   4.6592   6.6757   1.8871   9.3425   21.525   9.0718   21.361   9.7493 0.1634312 13.31717 
1 1 1   36    7    6 o   39.646   7.3559   22.848   5.7240   22.263   7.0092   24.018   9.9181   41.077   8.7874   38.216   11.799 2.861481 14.71178 
1 1 1   36    7    7 o   32.852   7.6993   15.391   5.5534   12.159   6.6756   22.656   10.008   29.011   9.7406   36.694   11.926 -7.683167 15.39859 
1 1 1   36    7    8 o   41.052   7.2464   24.646   5.7290   24.282   6.9871   25.393   10.008   43.204   8.3854   38.899   11.821 4.305115 14.49280 
1 1 1   36    7    9 o   25.126   7.1720   9.5279   5.4495   9.7734   6.5425   8.9716   9.8477   25.652   9.5453   24.600   10.707 1.052471 14.34403 
1 1 1   36    8    0 o   43.733   9.6290   32.217   7.8118   36.385   9.7198   24.613   13.128   54.125   9.9205   33.340   16.506 0.000000 0.000000 
1 1 1   36    8    1 o   24.022   7.4277   6.3571   6.2805   6.2085   12.712   6.4050   7.2236   24.803   11.342   23.241   9.5937 1.562410 14.85531 
1 1 1   36    8    2 o   23.243   6.7372   6.4870   5.0152   7.4227   6.9662   5.4801   7.2261   24.024   9.6039   22.462   9.4512 1.562569 13.47445 
1 1 1   36    8    3 o   28.628   7.3303   12.549   5.4987   13.832   6.8847   10.289   9.1379   30.822   9.8805   26.435   10.831 4.386093 14.66059 
1 1 1   36    8    4 o   43.819   6.8245   26.885   5.7123   27.990   7.1030   24.862   9.6111   48.083   7.3862   39.554   11.478 8.528587 13.64906 
1 1 1   36    8    5 o   43.833   6.8110   25.715   5.5573   23.963   6.8091   29.211   9.6175   43.461   8.1346   44.205   10.927 -0.7434387 13.62209 
1 1 1   36    8    6 o   23.066   6.8835   4.8204   5.2870   1.3292   6.5770   11.197   8.8885   18.997   8.4767   27.135   10.848 -8.137527 13.76710 
1 1 1   36    8    7 o   28.933   7.4140   13.194   5.9885   17.892   8.0061   7.2259   9.0228   33.889   10.629   23.977   10.339 9.912199 14.82805 
1 1 1   36    8    8 o   65.342   5.0023   51.264   6.2386   49.071   7.7332   55.352   10.558   65.135   5.9363   65.549   8.0532 -0.4136200 10.00465 
1 1 1   36    9    0 o   21.078   9.2759   7.3115   6.9829   4.2153   8.3002   14.810   12.917   17.245   11.049   24.910   14.902 0.000000 0.000000 
1 1 1   36    9    1 o   31.290   7.1438   14.549   5.1524   16.227   7.1374   12.722   7.4455   33.453   9.9461   29.127   10.257 4.326237 14.28761 
1 1 1   36    9    2 o   37.045   6.8605   19.362   5.1892   16.614   7.2864   22.191   7.3922   33.744   10.053   40.345   9.3384 -6.601509 13.72098 
1 1 1   36    9    3 o   42.146   6.1984   23.267   5.1544   18.936   7.1744   27.887   7.4102   36.738   9.6423   47.553   7.7914 -10.81485 12.39679 
1 1 1   36    9    4 o   35.385   7.8785   20.051   6.3091   21.684   8.4921   18.039   9.4257   37.885   10.724   32.884   11.545 5.000374 15.75700 
1 1 1   36    9    5 o   21.540   7.1243   0.7792   7.3401   1.3480   12.802   0.5006   8.9589   22.738   10.716   20.342   9.3909 2.396362 14.24858 
1 1 1   36    9    6 o   22.748   7.1783   4.2079   7.2502  -7.4178   12.642   9.9053   8.8502   19.789   9.6652   25.707   10.616 -5.918024 14.35652 
1 1 1   36    9    7 o   24.234   6.9546   8.5426   5.3331   9.8205   6.6398   6.2194   8.9525   25.651   9.6018   22.817   10.063 2.833778 13.90917 
1 1 1   36   10    0 o   26.936   12.947   13.812   7.9997   13.812   7.9997  ?   ?    26.936   12.947  ?   ?  0.000000 0.000000 
1 1 1   36   10    1 o   37.192   6.7620   19.604   5.1986   24.414   7.3445   14.774   7.3593   42.971   8.8488   31.413   10.227 11.55796 13.52403 
1 1 1   36   10    2 o   62.086   4.4701   44.356   5.5335   40.233   7.5304   49.195   8.1582   58.867   6.3962   65.304   6.2463 -6.437119 8.940178 
1 1 1   36   10    3 o   34.412   6.7554   17.211   4.9492   20.118   6.7093   13.741   7.3305   38.726   8.8518   30.098   10.207 8.628498 13.51082 
1 1 1   36   10    4 o   29.079   7.0704   12.815   4.9854   13.061   6.8670   12.541   7.2493   29.522   9.8792   28.635   10.117 0.8872204 14.14074 
1 1 1   36   10    5 o   22.152   6.5941   5.4521   5.3906   9.1284   6.7463  -1.0404   8.9653   25.039   9.5959   19.264   9.0469 5.775005 13.18816 
1 1 1   36   10    6 o   39.748   7.2128   23.669   5.5753   22.243   6.8801   26.397   9.5152   40.094   8.8186   39.401   11.416 0.6932144 14.42561 
1 1 1   36   11    0 o   33.314   10.297   21.752   7.1731   21.665   8.5880   21.953   13.045   36.754   12.911   29.875   16.045 0.000000 0.000000 
1 1 1   36   11    1 o   24.127   6.7792   8.1128   4.8947   8.3338   6.6731   7.8555   7.2013   24.350   9.4962   23.904   9.6775 0.4467430 13.55846 
1 1 1   36   11    2 o   17.601   5.7374  -1.0202   4.7821   2.0930   6.6834  -4.2860   6.8452   19.227   8.5630   15.975   7.6383 3.251431 11.47471 
1 1 1   36   11    3 o   24.627   6.8355   8.3576   4.9528   5.2738   6.5400   12.505   7.5842   21.386   8.9945   27.868   10.296 -6.482058 13.67109 
1 1 1   36   11    4 o   32.620   7.2173   17.382   5.3072   18.299   6.6240   15.737   8.8693   35.588   9.2303   29.651   11.098 5.936939 14.43463 
1 1 1   37    3    1 o   35.002   11.703   0.0000   0.0000  ?   ?    20.501   9.6367  ?   ?    35.002   11.703      ?      ? 
1 1 1   37    3    2 o   35.832   11.577   0.0000   0.0000  ?   ?    21.153   9.4385  ?   ?    35.832   11.577      ?      ? 
1 1 1   37    3    3 o   24.537   10.585   0.0000   0.0000  ?   ?    7.7631   9.4640  ?   ?    24.537   10.585      ?      ? 
1 1 1   37    3    4 o   36.283   11.742   0.0000   0.0000  ?   ?    22.439   9.7070  ?   ?    36.283   11.742      ?      ? 
1 1 1   37    3    5 o   21.853   9.9326   0.0000   0.0000  ?   ?    3.7831   9.4832  ?   ?    21.853   9.9326      ?      ? 
1 1 1   37    3    6 o   25.075   10.807   0.0000   0.0000  ?   ?    10.084   9.8477  ?   ?    25.075   10.807      ?      ? 
1 1 1   37    4    0 o   97.640   6.4293  104.232   12.444  104.232   12.444  ?   ?    97.640   6.4293  ?   ?  0.000000 0.000000 
1 1 1   37    4    1 o   26.760   7.6898   10.935   6.4456   11.645   8.9780   10.180   9.2594   27.334   10.911   26.186   10.839 1.148685 15.37966 
1 1 1   37    4    2 o   25.383   10.708   0.0000   0.0000  ?   ?    9.1571   9.3170  ?   ?    25.383   10.708      ?      ? 
1 1 1   37    4    3 o   25.218   10.695   0.0000   0.0000  ?   ?    9.1315   9.3745  ?   ?    25.218   10.695      ?      ? 
1 1 1   37    4    4 o   19.555   9.1774   0.0000   0.0000  ?   ?   -0.8780   9.1699  ?   ?    19.555   9.1774      ?      ? 
1 1 1   37    4    5 o   47.228   11.153   0.0000   0.0000  ?   ?    35.394   10.378  ?   ?    47.228   11.153      ?      ? 
1 1 1   37    5    0 o   20.824   12.351   8.8949   8.7478   8.8949   8.7478  ?   ?    20.824   12.351  ?   ?  0.000000 0.000000 
1 1 1   37    5    1 o   29.547   7.6776   13.901   6.3020   8.1595   8.8118   19.913   9.0164   24.477   10.375   34.616   11.320 -10.13865 15.35515 
1 1 1   37    5    2 o   54.946   6.5695   41.326   6.8795   49.526   9.6878   32.983   9.7710   62.954   7.6944   46.938   10.650 16.01648 13.13907 
1 1 1   37    5    3 f   19.464   6.4007  -0.3964   5.9877  -3.1359   7.9997   3.0937   9.0292   17.642   8.3774   21.286   9.6796 -3.643793 12.80136 
1 1 1   37    5    4 o   26.916   11.017   0.0000   0.0000  ?   ?    12.450   9.4448  ?   ?    26.916   11.017      ?      ? 
1 1 1   37    6    0 o   24.352   13.227   12.847   8.9461   12.847   8.9461  ?   ?    24.352   13.227  ?   ?  0.000000 0.000000 
1 1 1   37    6    1 o   20.466   6.6391   1.9309   6.1793   3.1295   8.6199   0.6638   8.8629   21.008   9.5239   19.924   9.2523 1.084282 13.27817 
1 1 1   37    6    2 o   36.500   7.5415   22.279   6.4184   29.588   8.8438   14.145   9.3297   44.694   10.126   28.306   11.178 16.38808 15.08305 
1 1 1   37    6    3 o   42.444   7.4931   28.416   6.4592   33.789   9.1443   23.065   9.1251   48.207   9.8251   36.681   11.316 11.52552 14.98613 
#END OF REFLECTIONS
